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 2r1y_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPXXXXXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.549 176.600 -0.085 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 4.127 123.922 119.914 -0.198 0.000 2.555 2 V HA 0.314 4.432 4.120 -0.005 0.000 0.286 2 V C 0.078 176.053 176.094 -0.199 0.000 1.044 2 V CA 0.114 62.245 62.300 -0.282 0.000 1.026 2 V CB 1.023 32.298 31.823 -0.913 0.000 0.981 2 V HN 0.463 nan 8.190 nan 0.000 0.480 3 K N 5.716 126.073 120.400 -0.070 0.000 2.443 3 K HA 0.640 4.957 4.320 -0.005 0.000 0.252 3 K C -1.331 175.283 176.600 0.023 0.000 0.933 3 K CA -0.495 55.775 56.287 -0.029 0.000 0.792 3 K CB 2.584 35.063 32.500 -0.033 0.000 1.185 3 K HN 0.486 nan 8.250 nan 0.000 0.425 4 L N 2.514 123.763 121.223 0.044 0.000 2.381 4 L HA 0.552 4.889 4.340 -0.005 0.000 0.274 4 L C -0.777 176.125 176.870 0.054 0.000 0.988 4 L CA -1.206 53.668 54.840 0.057 0.000 0.824 4 L CB 2.129 44.236 42.059 0.081 0.000 1.263 4 L HN 0.158 nan 8.230 nan 0.000 0.410 5 V N 2.174 122.104 119.914 0.026 0.000 2.488 5 V HA 0.284 4.401 4.120 -0.005 0.000 0.293 5 V C -0.396 175.727 176.094 0.048 0.000 1.027 5 V CA -0.747 61.577 62.300 0.039 0.000 0.862 5 V CB 1.788 33.620 31.823 0.015 0.000 1.008 5 V HN 0.675 nan 8.190 nan 0.000 0.428 6 E N 2.036 122.293 120.200 0.095 0.000 2.349 6 E HA 0.734 5.081 4.350 -0.005 0.000 0.265 6 E C -0.224 176.434 176.600 0.097 0.000 1.064 6 E CA 0.001 56.488 56.400 0.145 0.000 0.886 6 E CB 1.252 31.088 29.700 0.227 0.000 1.036 6 E HN 0.688 nan 8.360 nan 0.000 0.413 7 S N -0.181 115.577 115.700 0.097 0.000 2.607 7 S HA 0.691 5.158 4.470 -0.005 0.000 0.273 7 S C 0.354 174.970 174.600 0.027 0.000 1.148 7 S CA -0.373 57.854 58.200 0.045 0.000 0.833 7 S CB 1.897 65.114 63.200 0.029 0.000 1.130 7 S HN 0.785 nan 8.310 nan 0.000 0.470 8 G N 0.283 109.076 108.800 -0.012 0.000 2.201 8 G HA2 -0.094 3.864 3.960 -0.005 0.000 0.212 8 G HA3 -0.094 3.864 3.960 -0.005 0.000 0.212 8 G C 0.462 175.310 174.900 -0.086 0.000 0.994 8 G CA -0.135 44.937 45.100 -0.047 0.000 0.644 8 G HN 1.175 nan 8.290 nan 0.000 0.508 9 G N -0.094 108.663 108.800 -0.073 0.000 2.614 9 G HA2 0.695 4.653 3.960 -0.005 0.000 0.239 9 G HA3 0.695 4.653 3.960 -0.005 0.000 0.239 9 G C 0.691 175.541 174.900 -0.083 0.000 1.240 9 G CA 1.227 46.276 45.100 -0.085 0.000 0.842 9 G HN 1.787 nan 8.290 nan 0.000 0.584 10 G N -0.818 107.931 108.800 -0.084 0.000 2.351 10 G HA2 0.439 4.396 3.960 -0.005 0.000 0.279 10 G HA3 0.439 4.396 3.960 -0.005 0.000 0.279 10 G C -1.598 173.262 174.900 -0.066 0.000 1.297 10 G CA -0.438 44.611 45.100 -0.084 0.000 0.886 10 G HN 1.225 nan 8.290 nan 0.000 0.493 11 L N 0.423 121.617 121.223 -0.049 0.000 2.292 11 L HA 0.865 5.202 4.340 -0.005 0.000 0.284 11 L C -0.046 176.830 176.870 0.010 0.000 1.065 11 L CA -0.618 54.221 54.840 -0.001 0.000 0.806 11 L CB 1.296 43.380 42.059 0.042 0.000 1.175 11 L HN 1.098 nan 8.230 nan 0.000 0.431 12 V N 5.030 124.960 119.914 0.027 0.000 3.012 12 V HA 0.462 4.579 4.120 -0.005 0.000 0.307 12 V C -0.666 175.453 176.094 0.041 0.000 1.166 12 V CA -0.583 61.726 62.300 0.014 0.000 0.974 12 V CB 2.429 34.236 31.823 -0.026 0.000 1.040 12 V HN 0.919 nan 8.190 nan 0.000 0.428 13 Q N 1.740 121.559 119.800 0.032 0.000 2.306 13 Q HA 0.419 4.756 4.340 -0.005 0.000 0.241 13 Q C 0.119 176.138 176.000 0.032 0.000 0.948 13 Q CA -0.061 55.766 55.803 0.039 0.000 0.886 13 Q CB 1.406 30.161 28.738 0.028 0.000 1.227 13 Q HN 0.838 nan 8.270 nan 0.000 0.457 14 S N 0.195 115.918 115.700 0.038 0.000 2.563 14 S HA 0.187 4.655 4.470 -0.005 0.000 0.294 14 S C 1.063 175.676 174.600 0.022 0.000 1.279 14 S CA 1.167 59.388 58.200 0.034 0.000 1.069 14 S CB -0.323 62.897 63.200 0.034 0.000 0.828 14 S HN 0.882 nan 8.310 nan 0.000 0.497 15 G N 3.163 111.976 108.800 0.022 0.000 2.225 15 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.254 15 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.254 15 G C 0.567 175.470 174.900 0.004 0.000 0.988 15 G CA 0.225 45.333 45.100 0.013 0.000 0.625 15 G HN 1.237 nan 8.290 nan 0.000 0.527 16 G N -0.335 108.465 108.800 0.000 0.000 2.621 16 G HA2 0.585 4.542 3.960 -0.005 0.000 0.271 16 G HA3 0.585 4.542 3.960 -0.005 0.000 0.271 16 G C 0.034 174.915 174.900 -0.032 0.000 1.236 16 G CA 0.772 45.862 45.100 -0.016 0.000 0.958 16 G HN 0.888 nan 8.290 nan 0.000 0.512 17 S N -1.465 114.202 115.700 -0.055 0.000 2.600 17 S HA 0.725 5.192 4.470 -0.005 0.000 0.300 17 S C -1.193 173.333 174.600 -0.123 0.000 1.087 17 S CA -0.386 57.760 58.200 -0.090 0.000 0.965 17 S CB 1.776 64.925 63.200 -0.085 0.000 1.089 17 S HN 0.554 nan 8.310 nan 0.000 0.496 18 L N 1.726 122.837 121.223 -0.186 0.000 2.545 18 L HA 0.573 4.910 4.340 -0.005 0.000 0.258 18 L C -1.072 175.630 176.870 -0.279 0.000 0.942 18 L CA -0.290 54.421 54.840 -0.215 0.000 0.855 18 L CB 1.987 43.902 42.059 -0.240 0.000 1.374 18 L HN 0.708 nan 8.230 nan 0.000 0.411 19 R N 4.209 124.575 120.500 -0.224 0.000 2.437 19 R HA 0.779 5.116 4.340 -0.005 0.000 0.310 19 R C -1.584 174.607 176.300 -0.181 0.000 0.955 19 R CA -0.576 55.393 56.100 -0.218 0.000 0.851 19 R CB 1.035 31.249 30.300 -0.143 0.000 1.161 19 R HN 0.715 nan 8.270 nan 0.000 0.446 20 L N 2.782 123.848 121.223 -0.260 0.000 2.360 20 L HA 0.528 4.866 4.340 -0.005 0.000 0.271 20 L C 0.131 177.042 176.870 0.070 0.000 1.057 20 L CA -0.780 53.951 54.840 -0.182 0.000 0.803 20 L CB 1.844 43.638 42.059 -0.442 0.000 1.207 20 L HN 0.753 nan 8.230 nan 0.000 0.445 21 S N 0.063 115.863 115.700 0.167 0.000 2.600 21 S HA 0.618 5.086 4.470 -0.005 0.000 0.300 21 S C -0.852 173.872 174.600 0.207 0.000 1.087 21 S CA -0.807 57.480 58.200 0.145 0.000 0.965 21 S CB 2.009 65.253 63.200 0.074 0.000 1.089 21 S HN 0.742 nan 8.310 nan 0.000 0.496 22 c N 2.405 121.028 118.600 0.037 0.000 2.660 22 c HA 0.779 5.347 4.570 -0.005 0.000 0.336 22 c C 0.239 174.247 174.090 -0.137 0.000 1.058 22 c CA -0.123 56.196 56.329 -0.017 0.000 1.368 22 c CB -0.694 41.724 42.510 -0.152 0.000 1.884 22 c HN 1.206 nan 8.230 nan 0.000 0.454 23 A N 4.784 127.533 122.820 -0.118 0.000 2.363 23 A HA 0.750 5.068 4.320 -0.005 0.000 0.270 23 A C 0.514 178.010 177.584 -0.147 0.000 1.121 23 A CA 0.412 52.347 52.037 -0.169 0.000 0.800 23 A CB 0.431 19.358 19.000 -0.123 0.000 1.052 23 A HN 1.400 nan 8.150 nan 0.000 0.493 24 T N -0.505 113.907 114.554 -0.237 0.000 2.916 24 T HA 0.841 5.189 4.350 -0.005 0.000 0.292 24 T C -0.308 174.210 174.700 -0.303 0.000 1.055 24 T CA 0.064 62.050 62.100 -0.190 0.000 1.009 24 T CB 1.562 70.357 68.868 -0.121 0.000 1.118 24 T HN 1.842 nan 8.240 nan 0.000 0.497 25 S N -0.527 115.020 115.700 -0.256 0.000 2.615 25 S HA 0.740 5.207 4.470 -0.005 0.000 0.269 25 S C 0.658 175.140 174.600 -0.196 0.000 1.161 25 S CA -0.160 57.871 58.200 -0.282 0.000 0.817 25 S CB 0.942 64.041 63.200 -0.169 0.000 1.131 25 S HN 2.493 nan 8.310 nan 0.000 0.467 26 G N -0.022 108.684 108.800 -0.155 0.000 2.157 26 G HA2 -0.020 3.938 3.960 -0.005 0.000 0.239 26 G HA3 -0.020 3.938 3.960 -0.005 0.000 0.239 26 G C -0.225 174.740 174.900 0.108 0.000 0.982 26 G CA 0.498 45.584 45.100 -0.024 0.000 0.650 26 G HN 2.029 nan 8.290 nan 0.000 0.527 27 F N -2.091 117.830 119.950 -0.048 0.000 2.713 27 F HA 0.711 5.235 4.527 -0.005 0.000 0.311 27 F C -0.139 175.728 175.800 0.111 0.000 1.141 27 F CA -0.952 57.054 58.000 0.009 0.000 0.939 27 F CB 0.530 39.469 39.000 -0.100 0.000 1.325 27 F HN -0.004 nan 8.300 nan 0.000 0.453 28 T N 3.390 118.154 114.554 0.351 0.000 2.840 28 T HA 0.060 4.408 4.350 -0.005 0.000 0.276 28 T C 0.712 175.669 174.700 0.428 0.000 0.912 28 T CA 0.091 62.359 62.100 0.279 0.000 1.116 28 T CB -0.482 68.536 68.868 0.250 0.000 0.895 28 T HN 0.596 nan 8.240 nan 0.000 0.570 29 F N 3.807 123.760 119.950 0.005 0.000 2.126 29 F HA -0.203 4.320 4.527 -0.006 0.000 0.299 29 F C 2.578 178.553 175.800 0.291 0.000 1.096 29 F CA 2.046 60.081 58.000 0.059 0.000 1.255 29 F CB -0.563 38.331 39.000 -0.177 0.000 0.997 29 F HN 0.575 nan 8.300 nan 0.000 0.479 30 T N -3.159 111.531 114.554 0.228 0.000 3.072 30 T HA -0.111 4.237 4.350 -0.005 0.000 0.266 30 T C 1.461 176.234 174.700 0.120 0.000 1.127 30 T CA 1.186 63.397 62.100 0.185 0.000 1.107 30 T CB -0.541 68.495 68.868 0.279 0.000 0.910 30 T HN 0.183 nan 8.240 nan 0.000 0.513 31 D N 0.200 120.681 120.400 0.135 0.000 2.312 31 D HA 0.099 4.736 4.640 -0.005 0.000 0.211 31 D C -0.355 175.830 176.300 -0.192 0.000 0.964 31 D CA 0.702 54.680 54.000 -0.036 0.000 0.877 31 D CB -0.056 40.705 40.800 -0.065 0.000 0.924 31 D HN 0.527 nan 8.370 nan 0.000 0.515 32 Y N -0.539 119.789 120.300 0.046 0.000 2.409 32 Y HA 0.257 4.803 4.550 -0.008 0.000 0.339 32 Y C 0.057 175.992 175.900 0.059 0.000 1.033 32 Y CA -1.250 56.875 58.100 0.043 0.000 1.094 32 Y CB 0.857 39.342 38.460 0.042 0.000 1.210 32 Y HN -0.207 nan 8.280 nan 0.000 0.456 33 Y N 2.711 122.997 120.300 -0.024 0.000 2.457 33 Y HA 0.224 4.772 4.550 -0.003 0.000 0.341 33 Y C 0.159 176.042 175.900 -0.029 0.000 1.240 33 Y CA -0.800 57.244 58.100 -0.093 0.000 1.437 33 Y CB 0.392 38.703 38.460 -0.248 0.000 1.328 33 Y HN 0.325 nan 8.280 nan 0.000 0.588 34 M N 1.500 121.180 119.600 0.133 0.000 2.327 34 M HA 0.327 4.804 4.480 -0.005 0.000 0.298 34 M C -0.580 175.791 176.300 0.118 0.000 1.065 34 M CA -0.661 54.674 55.300 0.058 0.000 0.916 34 M CB 2.059 34.660 32.600 0.001 0.000 1.630 34 M HN 0.492 nan 8.290 nan 0.000 0.442 35 S N 1.213 116.943 115.700 0.050 0.000 2.638 35 S HA 0.706 5.173 4.470 -0.005 0.000 0.298 35 S C -1.507 173.002 174.600 -0.153 0.000 1.111 35 S CA -0.512 57.774 58.200 0.143 0.000 1.027 35 S CB 1.306 64.726 63.200 0.366 0.000 1.064 35 S HN 0.590 nan 8.310 nan 0.000 0.525 36 W N 1.068 122.374 121.300 0.010 0.000 2.573 36 W HA 0.665 5.324 4.660 -0.002 0.000 0.326 36 W C -1.003 175.512 176.519 -0.008 0.000 1.049 36 W CA -0.493 56.876 57.345 0.040 0.000 1.220 36 W CB 1.313 30.825 29.460 0.086 0.000 1.373 36 W HN 0.272 nan 8.180 nan 0.000 0.507 37 V N 3.884 124.042 119.914 0.407 0.000 2.789 37 V HA 0.617 4.734 4.120 -0.005 0.000 0.311 37 V C -0.235 176.084 176.094 0.375 0.000 1.073 37 V CA -1.310 61.213 62.300 0.371 0.000 0.921 37 V CB 1.881 33.982 31.823 0.463 0.000 1.009 37 V HN 0.618 nan 8.190 nan 0.000 0.426 38 R N 2.713 123.314 120.500 0.169 0.000 2.919 38 R HA 0.858 5.196 4.340 -0.005 0.000 0.260 38 R C -1.069 175.250 176.300 0.032 0.000 1.067 38 R CA -0.957 55.068 56.100 -0.124 0.000 1.003 38 R CB 2.233 32.107 30.300 -0.710 0.000 1.192 38 R HN 0.631 nan 8.270 nan 0.000 0.488 39 Q N 1.294 121.070 119.800 -0.041 0.000 2.374 39 Q HA 0.366 4.704 4.340 -0.005 0.000 0.250 39 Q C -2.687 173.315 176.000 0.004 0.000 0.918 39 Q CA -2.050 53.788 55.803 0.058 0.000 0.778 39 Q CB 2.593 31.448 28.738 0.196 0.000 1.328 39 Q HN 0.457 nan 8.270 nan 0.000 0.445 40 P HA 0.118 nan 4.420 nan 0.000 0.269 40 P C -2.547 174.781 177.300 0.046 0.000 1.209 40 P CA -0.897 62.221 63.100 0.030 0.000 0.776 40 P CB 0.070 31.796 31.700 0.044 0.000 0.876 41 P HA -0.068 nan 4.420 nan 0.000 0.257 41 P C 1.060 178.395 177.300 0.059 0.000 1.162 41 P CA 1.829 64.963 63.100 0.056 0.000 0.762 41 P CB -0.293 31.447 31.700 0.067 0.000 0.753 42 G N 1.408 110.241 108.800 0.055 0.000 2.168 42 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.263 42 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.263 42 G C 0.271 175.198 174.900 0.045 0.000 0.977 42 G CA 0.390 45.520 45.100 0.049 0.000 0.659 42 G HN 0.474 nan 8.290 nan 0.000 0.533 43 K N -0.044 120.385 120.400 0.049 0.000 2.303 43 K HA 0.905 5.222 4.320 -0.005 0.000 0.233 43 K C 0.699 177.330 176.600 0.052 0.000 1.046 43 K CA -0.169 56.147 56.287 0.048 0.000 0.895 43 K CB 0.591 33.120 32.500 0.049 0.000 1.220 43 K HN 0.658 nan 8.250 nan 0.000 0.470 44 A N 0.575 123.427 122.820 0.053 0.000 2.346 44 A HA 0.403 4.721 4.320 -0.005 0.000 0.252 44 A C -0.191 177.445 177.584 0.085 0.000 1.089 44 A CA -0.381 51.692 52.037 0.059 0.000 0.797 44 A CB -0.257 18.777 19.000 0.057 0.000 1.047 44 A HN 0.528 nan 8.150 nan 0.000 0.494 45 L N 0.671 121.955 121.223 0.101 0.000 2.461 45 L HA 0.266 4.604 4.340 -0.005 0.000 0.272 45 L C 0.717 177.695 176.870 0.180 0.000 1.197 45 L CA 0.352 55.290 54.840 0.164 0.000 0.836 45 L CB 0.371 42.541 42.059 0.185 0.000 1.105 45 L HN 0.828 nan 8.230 nan 0.000 0.477 46 E N 2.290 122.615 120.200 0.208 0.000 2.244 46 E HA 0.121 4.469 4.350 -0.005 0.000 0.260 46 E C -1.573 175.194 176.600 0.280 0.000 0.884 46 E CA -0.774 55.753 56.400 0.212 0.000 0.777 46 E CB 1.148 30.929 29.700 0.134 0.000 1.197 46 E HN 0.479 nan 8.360 nan 0.000 0.416 47 W N 6.570 127.959 121.300 0.148 0.000 2.253 47 W HA 0.185 4.842 4.660 -0.005 0.000 0.322 47 W C -0.320 176.295 176.519 0.160 0.000 1.342 47 W CA -0.019 57.422 57.345 0.160 0.000 1.218 47 W CB 0.587 30.119 29.460 0.121 0.000 1.205 47 W HN 0.672 nan 8.180 nan 0.000 0.551 48 L N 5.303 126.185 121.223 -0.568 0.000 2.388 48 L HA 0.515 4.852 4.340 -0.005 0.000 0.209 48 L C 1.211 177.527 176.870 -0.923 0.000 1.061 48 L CA 0.498 55.066 54.840 -0.454 0.000 0.834 48 L CB -0.489 41.581 42.059 0.017 0.000 1.029 48 L HN 0.631 nan 8.230 nan 0.000 0.473 49 G N -0.120 107.709 108.800 -1.618 0.000 2.325 49 G HA2 0.387 4.344 3.960 -0.005 0.000 0.297 49 G HA3 0.387 4.344 3.960 -0.005 0.000 0.297 49 G C -1.941 172.722 174.900 -0.395 0.000 1.448 49 G CA -0.529 43.888 45.100 -1.138 0.000 0.838 49 G HN -0.094 nan 8.290 nan 0.000 0.579 50 F N -0.722 119.213 119.950 -0.024 0.000 2.629 50 F HA 0.916 5.441 4.527 -0.003 0.000 0.316 50 F C -0.999 174.803 175.800 0.003 0.000 1.081 50 F CA -2.539 55.553 58.000 0.154 0.000 0.954 50 F CB 1.366 40.615 39.000 0.416 0.000 1.337 50 F HN 0.656 nan 8.300 nan 0.000 0.474 51 I N 0.533 121.342 120.570 0.399 0.000 2.846 51 I HA 0.575 4.742 4.170 -0.005 0.000 0.307 51 I C 1.281 177.348 176.117 -0.083 0.000 1.053 51 I CA -0.727 60.689 61.300 0.193 0.000 1.050 51 I CB 2.161 40.264 38.000 0.172 0.000 1.239 51 I HN 1.056 nan 8.210 nan 0.000 0.439 52 G N 4.663 113.284 108.800 -0.298 0.000 2.550 52 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.359 52 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.359 52 G C 0.376 175.219 174.900 -0.094 0.000 0.811 52 G CA 1.335 46.306 45.100 -0.215 0.000 0.701 52 G HN 0.827 nan 8.290 nan 0.000 0.535 53 Y N -1.538 118.718 120.300 -0.074 0.000 3.721 53 Y HA -0.271 4.276 4.550 -0.005 0.000 0.218 53 Y C 1.699 177.581 175.900 -0.030 0.000 1.188 53 Y CA 0.742 58.802 58.100 -0.066 0.000 1.607 53 Y CB -2.877 35.578 38.460 -0.008 0.000 1.496 53 Y HN 0.692 nan 8.280 nan 0.000 0.626 54 T N -1.949 112.641 114.554 0.059 0.000 2.868 54 T HA 0.563 4.910 4.350 -0.005 0.000 0.292 54 T C 0.626 175.388 174.700 0.103 0.000 1.028 54 T CA -0.168 61.980 62.100 0.080 0.000 1.059 54 T CB 2.144 71.047 68.868 0.058 0.000 0.991 54 T HN 0.442 nan 8.240 nan 0.000 0.531 55 T N -0.233 114.385 114.554 0.108 0.000 2.918 55 T HA 0.704 5.051 4.350 -0.005 0.000 0.286 55 T C -0.914 173.724 174.700 -0.103 0.000 1.026 55 T CA -1.000 61.110 62.100 0.017 0.000 1.031 55 T CB 1.690 70.550 68.868 -0.013 0.000 1.046 55 T HN 0.675 nan 8.240 nan 0.000 0.479 56 E N 0.805 120.765 120.200 -0.400 0.000 2.393 56 E HA 0.494 4.841 4.350 -0.005 0.000 0.273 56 E C -1.565 174.565 176.600 -0.783 0.000 0.918 56 E CA -0.607 55.519 56.400 -0.457 0.000 0.773 56 E CB 2.368 31.792 29.700 -0.460 0.000 1.275 56 E HN 0.774 nan 8.360 nan 0.000 0.451 57 Y N -0.520 119.743 120.300 -0.063 0.000 2.553 57 Y HA 0.225 4.773 4.550 -0.004 0.000 0.347 57 Y C 0.494 176.384 175.900 -0.016 0.000 1.019 57 Y CA -1.005 57.019 58.100 -0.128 0.000 1.032 57 Y CB 1.783 40.195 38.460 -0.079 0.000 1.284 57 Y HN 0.413 nan 8.280 nan 0.000 0.466 58 S N 1.265 117.012 115.700 0.078 0.000 2.560 58 S HA 0.091 4.558 4.470 -0.005 0.000 0.284 58 S C -2.128 172.531 174.600 0.098 0.000 1.327 58 S CA -0.835 57.472 58.200 0.178 0.000 1.055 58 S CB 1.032 64.311 63.200 0.132 0.000 0.868 58 S HN 0.486 nan 8.310 nan 0.000 0.506 59 P HA -0.171 nan 4.420 nan 0.000 0.218 59 P C 1.759 179.048 177.300 -0.018 0.000 1.146 59 P CA 1.690 64.812 63.100 0.035 0.000 0.820 59 P CB -0.222 31.502 31.700 0.040 0.000 0.778 60 S N -1.254 114.433 115.700 -0.023 0.000 2.442 60 S HA -0.106 4.362 4.470 -0.005 0.000 0.236 60 S C 1.554 176.034 174.600 -0.200 0.000 1.007 60 S CA 1.540 59.692 58.200 -0.079 0.000 0.965 60 S CB -1.238 61.933 63.200 -0.048 0.000 0.773 60 S HN 0.197 nan 8.310 nan 0.000 0.504 61 V N -3.426 116.337 119.914 -0.252 0.000 3.392 61 V HA 0.461 4.579 4.120 -0.005 0.000 0.285 61 V C 0.279 176.152 176.094 -0.368 0.000 1.582 61 V CA -0.510 61.486 62.300 -0.506 0.000 1.034 61 V CB -0.738 30.520 31.823 -0.941 0.000 0.846 61 V HN 0.272 nan 8.190 nan 0.000 0.431 62 K N 1.646 121.925 120.400 -0.202 0.000 2.511 62 K HA 0.368 4.685 4.320 -0.005 0.000 0.280 62 K C 1.348 177.817 176.600 -0.219 0.000 1.008 62 K CA 1.572 57.729 56.287 -0.217 0.000 1.050 62 K CB 0.088 32.567 32.500 -0.034 0.000 0.889 62 K HN 0.986 nan 8.250 nan 0.000 0.484 63 G N 3.453 112.090 108.800 -0.272 0.000 2.234 63 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.235 63 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.235 63 G C 0.926 175.744 174.900 -0.138 0.000 0.997 63 G CA 0.462 45.462 45.100 -0.167 0.000 0.623 63 G HN 0.689 nan 8.290 nan 0.000 0.514 64 R N -1.492 118.916 120.500 -0.155 0.000 2.276 64 R HA 0.479 4.816 4.340 -0.005 0.000 0.195 64 R C -0.019 176.402 176.300 0.202 0.000 0.908 64 R CA 0.048 56.134 56.100 -0.024 0.000 1.083 64 R CB 0.321 30.567 30.300 -0.090 0.000 1.182 64 R HN 0.157 nan 8.270 nan 0.000 0.608 65 F N 0.390 120.192 119.950 -0.245 0.000 2.450 65 F HA 0.469 4.993 4.527 -0.005 0.000 0.332 65 F C -0.191 175.414 175.800 -0.326 0.000 1.093 65 F CA -0.955 56.909 58.000 -0.226 0.000 1.003 65 F CB 2.142 41.056 39.000 -0.144 0.000 1.151 65 F HN -0.256 nan 8.300 nan 0.000 0.474 66 T N 4.267 118.836 114.554 0.024 0.000 2.879 66 T HA 0.614 4.962 4.350 -0.005 0.000 0.290 66 T C -0.294 174.534 174.700 0.213 0.000 0.993 66 T CA -0.407 61.750 62.100 0.095 0.000 0.975 66 T CB 1.383 70.270 68.868 0.031 0.000 0.981 66 T HN 0.244 nan 8.240 nan 0.000 0.439 67 I N 3.088 123.909 120.570 0.419 0.000 2.437 67 I HA 0.621 4.788 4.170 -0.005 0.000 0.298 67 I C 0.490 176.789 176.117 0.304 0.000 0.984 67 I CA -0.335 61.178 61.300 0.355 0.000 1.214 67 I CB 1.622 39.857 38.000 0.392 0.000 1.365 67 I HN 0.750 nan 8.210 nan 0.000 0.469 68 S N 5.944 121.839 115.700 0.326 0.000 2.671 68 S HA 0.826 5.293 4.470 -0.005 0.000 0.277 68 S C -0.949 173.864 174.600 0.356 0.000 1.165 68 S CA -1.046 57.321 58.200 0.279 0.000 0.822 68 S CB 2.530 65.852 63.200 0.202 0.000 1.150 68 S HN 0.773 nan 8.310 nan 0.000 0.479 69 R N 0.048 120.711 120.500 0.272 0.000 2.668 69 R HA 0.617 4.954 4.340 -0.005 0.000 0.272 69 R C -2.249 174.177 176.300 0.209 0.000 1.019 69 R CA -0.667 55.605 56.100 0.286 0.000 0.894 69 R CB 1.473 31.924 30.300 0.252 0.000 1.228 69 R HN 0.589 nan 8.270 nan 0.000 0.460 70 D N 1.644 122.167 120.400 0.207 0.000 2.454 70 D HA 0.209 4.846 4.640 -0.005 0.000 0.225 70 D C -0.457 175.865 176.300 0.037 0.000 1.081 70 D CA -0.548 53.517 54.000 0.108 0.000 0.864 70 D CB 1.035 41.923 40.800 0.148 0.000 1.040 70 D HN 0.700 nan 8.370 nan 0.000 0.517 71 N N 1.069 119.802 118.700 0.055 0.000 2.494 71 N HA -0.053 4.685 4.740 -0.005 0.000 0.182 71 N C 1.293 176.836 175.510 0.055 0.000 1.076 71 N CA 0.204 53.329 53.050 0.125 0.000 0.908 71 N CB 0.429 38.939 38.487 0.038 0.000 0.967 71 N HN 0.175 nan 8.380 nan 0.000 0.449 72 S N 0.501 116.201 115.700 0.001 0.000 2.406 72 S HA 0.003 4.470 4.470 -0.005 0.000 0.224 72 S C 1.511 176.069 174.600 -0.070 0.000 1.030 72 S CA 0.789 58.979 58.200 -0.017 0.000 0.958 72 S CB 0.134 63.329 63.200 -0.008 0.000 0.811 72 S HN 0.376 nan 8.310 nan 0.000 0.489 73 Q N 0.255 119.983 119.800 -0.121 0.000 2.217 73 Q HA 0.301 4.639 4.340 -0.005 0.000 0.217 73 Q C -0.361 175.424 176.000 -0.358 0.000 0.844 73 Q CA -0.058 55.637 55.803 -0.179 0.000 0.957 73 Q CB 0.634 29.299 28.738 -0.121 0.000 1.127 73 Q HN 0.309 nan 8.270 nan 0.000 0.503 74 S N 0.818 116.173 115.700 -0.574 0.000 3.783 74 S HA -0.151 4.316 4.470 -0.005 0.000 0.360 74 S C -0.173 173.674 174.600 -1.255 0.000 1.006 74 S CA 0.446 57.828 58.200 -1.363 0.000 1.115 74 S CB -1.701 60.933 63.200 -0.944 0.000 0.893 74 S HN 0.368 nan 8.310 nan 0.000 0.475 75 I N 0.901 120.976 120.570 -0.825 0.000 2.474 75 I HA 0.610 4.777 4.170 -0.005 0.000 0.294 75 I C -0.060 175.810 176.117 -0.411 0.000 1.005 75 I CA -0.912 60.051 61.300 -0.563 0.000 1.113 75 I CB 1.602 39.323 38.000 -0.466 0.000 1.289 75 I HN 0.219 nan 8.210 nan 0.000 0.436 76 L N 7.038 128.092 121.223 -0.282 0.000 2.322 76 L HA 0.563 4.901 4.340 -0.005 0.000 0.279 76 L C -1.499 175.316 176.870 -0.092 0.000 1.036 76 L CA -0.020 54.818 54.840 -0.004 0.000 0.807 76 L CB 1.018 43.141 42.059 0.106 0.000 1.226 76 L HN 0.317 nan 8.230 nan 0.000 0.433 77 Y N 4.369 124.929 120.300 0.434 0.000 2.524 77 Y HA 0.686 5.234 4.550 -0.004 0.000 0.344 77 Y C -0.900 175.140 175.900 0.234 0.000 1.012 77 Y CA -0.817 57.473 58.100 0.317 0.000 1.068 77 Y CB 2.012 40.545 38.460 0.123 0.000 1.249 77 Y HN 0.514 nan 8.280 nan 0.000 0.468 78 L N 2.964 124.130 121.223 -0.095 0.000 2.406 78 L HA 0.509 4.847 4.340 -0.005 0.000 0.270 78 L C -1.110 175.493 176.870 -0.445 0.000 0.982 78 L CA -0.671 53.830 54.840 -0.564 0.000 0.843 78 L CB 1.540 42.623 42.059 -1.626 0.000 1.225 78 L HN 0.665 nan 8.230 nan 0.000 0.412 79 Q N 4.959 124.586 119.800 -0.287 0.000 2.296 79 Q HA 0.620 4.957 4.340 -0.005 0.000 0.257 79 Q C -1.394 174.353 176.000 -0.421 0.000 0.942 79 Q CA 0.264 55.895 55.803 -0.286 0.000 0.939 79 Q CB 1.132 29.779 28.738 -0.152 0.000 1.198 79 Q HN 0.717 nan 8.270 nan 0.000 0.429 80 M N 3.936 123.218 119.600 -0.531 0.000 2.311 80 M HA 0.456 4.933 4.480 -0.005 0.000 0.325 80 M C -0.821 175.338 176.300 -0.235 0.000 1.061 80 M CA -0.591 54.310 55.300 -0.665 0.000 0.957 80 M CB 1.707 33.665 32.600 -1.071 0.000 1.646 80 M HN 0.519 nan 8.290 nan 0.000 0.434 81 N N 5.650 124.345 118.700 -0.007 0.000 2.851 81 N HA 0.567 5.304 4.740 -0.005 0.000 0.248 81 N C -1.566 173.989 175.510 0.075 0.000 1.221 81 N CA -0.069 52.990 53.050 0.016 0.000 0.847 81 N CB 1.343 39.836 38.487 0.009 0.000 1.150 81 N HN 0.585 nan 8.380 nan 0.000 0.507 82 L N 1.002 122.262 121.223 0.061 0.000 2.505 82 L HA 0.548 4.886 4.340 -0.005 0.000 0.259 82 L C -0.524 176.389 176.870 0.072 0.000 0.952 82 L CA -0.785 54.106 54.840 0.084 0.000 0.840 82 L CB 2.325 44.408 42.059 0.039 0.000 1.358 82 L HN 0.069 nan 8.230 nan 0.000 0.409 83 R N 0.710 121.264 120.500 0.089 0.000 2.912 83 R HA 0.608 4.945 4.340 -0.005 0.000 0.262 83 R C 0.601 176.954 176.300 0.088 0.000 1.057 83 R CA -0.285 55.858 56.100 0.072 0.000 0.981 83 R CB 1.380 31.714 30.300 0.056 0.000 1.201 83 R HN 0.732 nan 8.270 nan 0.000 0.484 84 A N 1.209 124.076 122.820 0.077 0.000 1.958 84 A HA -0.224 4.093 4.320 -0.005 0.000 0.221 84 A C 1.386 179.028 177.584 0.096 0.000 1.178 84 A CA 1.924 54.014 52.037 0.088 0.000 0.642 84 A CB -0.410 18.635 19.000 0.074 0.000 0.816 84 A HN 0.709 nan 8.150 nan 0.000 0.453 85 E N 0.622 120.873 120.200 0.085 0.000 2.409 85 E HA -0.156 4.192 4.350 -0.005 0.000 0.198 85 E C 0.379 177.049 176.600 0.117 0.000 1.024 85 E CA 1.061 57.511 56.400 0.084 0.000 0.861 85 E CB -0.564 29.172 29.700 0.059 0.000 0.788 85 E HN 0.650 nan 8.360 nan 0.000 0.521 86 D N 1.121 121.617 120.400 0.159 0.000 2.349 86 D HA 0.026 4.663 4.640 -0.005 0.000 0.215 86 D C -0.061 176.409 176.300 0.283 0.000 1.016 86 D CA 0.175 54.333 54.000 0.263 0.000 0.870 86 D CB 0.203 41.191 40.800 0.313 0.000 0.917 86 D HN -0.062 nan 8.370 nan 0.000 0.524 87 S N 0.774 116.588 115.700 0.189 0.000 2.498 87 S HA 0.441 4.909 4.470 -0.005 0.000 0.281 87 S C 0.285 174.972 174.600 0.146 0.000 1.265 87 S CA -0.298 58.006 58.200 0.175 0.000 1.071 87 S CB 1.048 64.329 63.200 0.136 0.000 0.894 87 S HN 0.348 nan 8.310 nan 0.000 0.491 88 A N 3.173 126.093 122.820 0.166 0.000 2.549 88 A HA 0.587 4.905 4.320 -0.005 0.000 0.291 88 A C -0.460 177.137 177.584 0.021 0.000 1.034 88 A CA -0.973 51.072 52.037 0.014 0.000 0.655 88 A CB 0.488 19.366 19.000 -0.205 0.000 1.299 88 A HN 0.499 nan 8.150 nan 0.000 0.427 89 T N 1.639 116.139 114.554 -0.091 0.000 2.832 89 T HA 0.516 4.864 4.350 -0.005 0.000 0.296 89 T C -1.083 173.429 174.700 -0.313 0.000 0.968 89 T CA 0.857 62.862 62.100 -0.158 0.000 1.107 89 T CB -0.214 68.504 68.868 -0.251 0.000 0.916 89 T HN 0.325 nan 8.240 nan 0.000 0.517 90 Y N 2.320 122.517 120.300 -0.172 0.000 2.331 90 Y HA 0.455 5.002 4.550 -0.005 0.000 0.338 90 Y C -0.406 175.526 175.900 0.054 0.000 0.976 90 Y CA -1.013 57.104 58.100 0.028 0.000 1.137 90 Y CB 0.838 39.333 38.460 0.059 0.000 1.172 90 Y HN 0.570 nan 8.280 nan 0.000 0.478 91 Y N 1.898 122.492 120.300 0.490 0.000 2.409 91 Y HA 0.516 5.064 4.550 -0.003 0.000 0.339 91 Y C 0.290 176.313 175.900 0.205 0.000 1.033 91 Y CA -1.472 56.863 58.100 0.391 0.000 1.094 91 Y CB 1.164 39.911 38.460 0.478 0.000 1.210 91 Y HN 0.690 nan 8.280 nan 0.000 0.456 92 c N 0.757 119.344 118.600 -0.022 0.000 2.364 92 c HA 0.995 5.563 4.570 -0.005 0.000 0.356 92 c C 0.069 173.970 174.090 -0.316 0.000 1.201 92 c CA -0.817 55.165 56.329 -0.578 0.000 2.227 92 c CB 0.151 42.069 42.510 -0.986 0.000 2.387 92 c HN 0.997 nan 8.230 nan 0.000 0.546 93 A N 2.414 124.962 122.820 -0.455 0.000 2.455 93 A HA 0.738 5.055 4.320 -0.005 0.000 0.300 93 A C -0.398 176.967 177.584 -0.364 0.000 1.040 93 A CA -0.627 51.062 52.037 -0.579 0.000 0.697 93 A CB 0.880 19.166 19.000 -1.190 0.000 1.265 93 A HN 1.005 nan 8.150 nan 0.000 0.407 94 R N 1.385 121.702 120.500 -0.305 0.000 2.489 94 R HA 0.228 4.565 4.340 -0.005 0.000 0.287 94 R C -0.669 175.521 176.300 -0.184 0.000 1.053 94 R CA 0.202 56.139 56.100 -0.271 0.000 1.036 94 R CB 0.430 30.430 30.300 -0.500 0.000 0.966 94 R HN 0.879 nan 8.270 nan 0.000 0.432 95 D N 0.533 120.915 120.400 -0.030 0.000 2.602 95 D HA 0.075 4.712 4.640 -0.005 0.000 0.228 95 D C -0.694 175.651 176.300 0.075 0.000 1.202 95 D CA -0.465 53.547 54.000 0.020 0.000 1.084 95 D CB 0.535 41.391 40.800 0.093 0.000 1.204 95 D HN 0.566 nan 8.370 nan 0.000 0.629 96 H N 0.218 119.124 119.070 -0.275 0.000 2.871 96 H HA 0.021 4.575 4.556 -0.004 0.000 0.355 96 H C -0.162 174.905 175.328 -0.435 0.000 1.092 96 H CA 0.489 56.230 56.048 -0.511 0.000 1.420 96 H CB 0.842 29.915 29.762 -1.148 0.000 1.400 96 H HN 0.334 nan 8.280 nan 0.000 0.604 97 D N 2.155 122.087 120.400 -0.780 0.000 2.479 97 D HA 0.133 4.770 4.640 -0.005 0.000 0.218 97 D C 1.312 177.168 176.300 -0.741 0.000 1.177 97 D CA 0.348 53.909 54.000 -0.732 0.000 0.830 97 D CB 0.373 40.727 40.800 -0.744 0.000 1.014 97 D HN 0.875 nan 8.370 nan 0.000 0.503 98 G N -0.122 107.819 108.800 -1.431 0.000 2.217 98 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.246 98 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.246 98 G C 0.483 174.831 174.900 -0.920 0.000 0.990 98 G CA 0.506 44.977 45.100 -1.049 0.000 0.627 98 G HN 0.400 nan 8.290 nan 0.000 0.522 99 Y N -1.931 118.049 120.300 -0.533 0.000 2.769 99 Y HA 0.530 5.081 4.550 0.002 0.000 0.266 99 Y C 0.970 176.818 175.900 -0.088 0.000 1.091 99 Y CA 0.174 58.153 58.100 -0.202 0.000 1.272 99 Y CB 0.470 38.829 38.460 -0.167 0.000 1.469 99 Y HN 0.401 nan 8.280 nan 0.000 0.475 100 Y N -2.690 117.565 120.300 -0.074 0.000 2.542 100 Y HA -0.099 4.446 4.550 -0.008 0.000 0.071 100 Y C -1.513 174.382 175.900 -0.009 0.000 1.747 100 Y CA -1.225 56.883 58.100 0.013 0.000 1.398 100 Y CB -1.311 37.081 38.460 -0.114 0.000 2.044 100 Y HN 0.118 nan 8.280 nan 0.000 0.260 101 W N 1.223 122.575 121.300 0.087 0.000 2.936 101 W HA 0.688 5.344 4.660 -0.007 0.000 0.338 101 W C 0.505 177.079 176.519 0.092 0.000 1.121 101 W CA -0.575 56.793 57.345 0.039 0.000 1.209 101 W CB 1.665 31.081 29.460 -0.073 0.000 1.420 101 W HN 0.794 nan 8.180 nan 0.000 0.516 102 G N 1.201 110.211 108.800 0.351 0.000 2.611 102 G HA2 0.217 4.174 3.960 -0.005 0.000 0.273 102 G HA3 0.217 4.174 3.960 -0.005 0.000 0.273 102 G C 0.704 175.833 174.900 0.382 0.000 1.305 102 G CA -0.256 45.019 45.100 0.291 0.000 1.010 102 G HN 0.511 nan 8.290 nan 0.000 0.509 103 Q N -0.367 119.598 119.800 0.275 0.000 2.378 103 Q HA 0.227 4.565 4.340 -0.005 0.000 0.205 103 Q C 0.880 177.055 176.000 0.291 0.000 0.954 103 Q CA 1.063 57.023 55.803 0.261 0.000 0.901 103 Q CB -0.452 28.373 28.738 0.145 0.000 0.981 103 Q HN 1.879 nan 8.270 nan 0.000 0.483 104 G N 0.261 109.197 108.800 0.225 0.000 2.721 104 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.686 104 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.686 104 G C -1.095 173.784 174.900 -0.036 0.000 1.236 104 G CA -0.120 44.915 45.100 -0.108 0.000 0.786 104 G HN 0.361 nan 8.290 nan 0.000 0.616 105 T N 0.729 115.272 114.554 -0.018 0.000 2.848 105 T HA 0.572 4.919 4.350 -0.005 0.000 0.285 105 T C -0.348 174.371 174.700 0.031 0.000 0.995 105 T CA -0.501 61.610 62.100 0.019 0.000 0.970 105 T CB 1.165 70.064 68.868 0.053 0.000 0.976 105 T HN 1.355 nan 8.240 nan 0.000 0.441 106 L N 6.650 127.873 121.223 0.001 0.000 2.290 106 L HA 0.657 4.995 4.340 -0.005 0.000 0.284 106 L C -0.791 176.092 176.870 0.022 0.000 1.078 106 L CA -0.064 54.786 54.840 0.017 0.000 0.815 106 L CB 0.953 42.995 42.059 -0.028 0.000 1.162 106 L HN 0.457 nan 8.230 nan 0.000 0.435 107 V N 4.306 124.277 119.914 0.096 0.000 2.435 107 V HA 0.547 4.664 4.120 -0.005 0.000 0.290 107 V C -0.023 176.110 176.094 0.065 0.000 1.030 107 V CA -0.463 61.862 62.300 0.043 0.000 0.881 107 V CB 1.742 33.559 31.823 -0.009 0.000 0.983 107 V HN 0.846 nan 8.190 nan 0.000 0.445 108 T N 4.236 118.802 114.554 0.020 0.000 2.815 108 T HA 0.468 4.815 4.350 -0.005 0.000 0.289 108 T C -0.451 174.295 174.700 0.077 0.000 1.000 108 T CA -0.369 61.758 62.100 0.046 0.000 0.958 108 T CB 1.502 70.347 68.868 -0.038 0.000 0.944 108 T HN 0.310 nan 8.240 nan 0.000 0.442 109 V N 3.421 123.402 119.914 0.110 0.000 2.333 109 V HA 0.768 4.885 4.120 -0.005 0.000 0.274 109 V C 0.154 176.335 176.094 0.144 0.000 1.028 109 V CA -0.243 62.121 62.300 0.106 0.000 0.851 109 V CB 0.986 32.866 31.823 0.094 0.000 1.000 109 V HN 0.941 nan 8.190 nan 0.000 0.456 110 S N 3.372 119.166 115.700 0.156 0.000 2.565 110 S HA 0.649 5.117 4.470 -0.005 0.000 0.274 110 S C 0.489 175.165 174.600 0.126 0.000 1.144 110 S CA 0.268 58.575 58.200 0.178 0.000 0.849 110 S CB 1.898 65.318 63.200 0.368 0.000 1.103 110 S HN 0.882 nan 8.310 nan 0.000 0.455 111 A N 1.810 124.667 122.820 0.061 0.000 2.178 111 A HA 0.681 4.999 4.320 -0.005 0.000 0.211 111 A C 1.170 178.756 177.584 0.004 0.000 1.157 111 A CA 0.823 52.877 52.037 0.028 0.000 0.780 111 A CB -0.801 18.199 19.000 0.000 0.000 0.828 111 A HN 1.421 nan 8.150 nan 0.000 0.476 112 A N 0.506 123.296 122.820 -0.049 0.000 2.466 112 A HA 0.402 4.719 4.320 -0.005 0.000 0.238 112 A C 0.395 177.994 177.584 0.024 0.000 1.074 112 A CA 0.000 51.932 52.037 -0.174 0.000 0.774 112 A CB 0.110 18.681 19.000 -0.715 0.000 1.015 112 A HN 0.474 nan 8.150 nan 0.000 0.498 113 K N 0.345 120.758 120.400 0.021 0.000 2.090 113 K HA 0.348 4.665 4.320 -0.005 0.000 0.250 113 K C -0.126 176.620 176.600 0.244 0.000 1.004 113 K CA -0.238 56.117 56.287 0.114 0.000 0.919 113 K CB 0.737 33.276 32.500 0.065 0.000 1.045 113 K HN 0.702 nan 8.250 nan 0.000 0.471 114 T N 1.964 116.659 114.554 0.235 0.000 2.853 114 T HA 0.090 4.437 4.350 -0.005 0.000 0.298 114 T C -0.292 174.559 174.700 0.251 0.000 0.978 114 T CA 0.131 62.401 62.100 0.283 0.000 1.152 114 T CB 0.351 69.328 68.868 0.183 0.000 0.914 114 T HN 0.402 nan 8.240 nan 0.000 0.539 115 T N 6.614 121.360 114.554 0.319 0.000 2.881 115 T HA 0.432 4.779 4.350 -0.005 0.000 0.291 115 T C -2.551 172.270 174.700 0.202 0.000 0.990 115 T CA -1.326 60.905 62.100 0.218 0.000 0.976 115 T CB 1.750 70.723 68.868 0.176 0.000 0.970 115 T HN 0.330 nan 8.240 nan 0.000 0.438 116 P HA 0.283 nan 4.420 nan 0.000 0.274 116 P C -2.657 174.629 177.300 -0.023 0.000 1.231 116 P CA -1.662 61.486 63.100 0.081 0.000 0.790 116 P CB -0.140 31.617 31.700 0.095 0.000 0.951 117 P HA 0.089 nan 4.420 nan 0.000 0.274 117 P C -0.388 176.842 177.300 -0.117 0.000 1.237 117 P CA 0.018 63.066 63.100 -0.087 0.000 0.793 117 P CB 0.493 32.056 31.700 -0.228 0.000 0.977 118 S N 0.320 115.923 115.700 -0.162 0.000 2.525 118 S HA 0.388 4.856 4.470 -0.005 0.000 0.278 118 S C -0.074 174.164 174.600 -0.602 0.000 1.234 118 S CA -0.575 57.392 58.200 -0.388 0.000 1.058 118 S CB 0.740 63.683 63.200 -0.429 0.000 0.983 118 S HN 0.216 nan 8.310 nan 0.000 0.495 119 V N 4.282 123.827 119.914 -0.616 0.000 2.444 119 V HA 0.459 4.576 4.120 -0.005 0.000 0.294 119 V C -1.517 174.341 176.094 -0.393 0.000 1.022 119 V CA -0.637 61.405 62.300 -0.429 0.000 0.850 119 V CB 0.750 32.435 31.823 -0.229 0.000 0.992 119 V HN 0.793 nan 8.190 nan 0.000 0.426 120 Y N 5.809 126.121 120.300 0.020 0.000 2.446 120 Y HA 0.626 5.173 4.550 -0.004 0.000 0.345 120 Y C -2.323 173.605 175.900 0.046 0.000 0.984 120 Y CA -3.244 54.876 58.100 0.033 0.000 1.058 120 Y CB 2.118 40.601 38.460 0.038 0.000 1.220 120 Y HN 0.404 nan 8.280 nan 0.000 0.455 121 P HA 0.316 nan 4.420 nan 0.000 0.282 121 P C -1.011 176.383 177.300 0.157 0.000 1.249 121 P CA -0.287 62.916 63.100 0.172 0.000 0.806 121 P CB 1.544 33.339 31.700 0.157 0.000 0.984 122 L N 2.082 123.392 121.223 0.145 0.000 2.324 122 L HA 0.640 4.977 4.340 -0.005 0.000 0.274 122 L C 0.280 177.172 176.870 0.035 0.000 1.012 122 L CA -0.610 54.287 54.840 0.094 0.000 0.859 122 L CB 1.271 43.389 42.059 0.098 0.000 1.224 122 L HN 0.386 nan 8.230 nan 0.000 0.429 123 A N 4.471 127.319 122.820 0.047 0.000 2.355 123 A HA 0.947 5.264 4.320 -0.005 0.000 0.324 123 A C -2.425 175.193 177.584 0.058 0.000 1.117 123 A CA -1.417 50.642 52.037 0.038 0.000 0.785 123 A CB 0.946 20.055 19.000 0.180 0.000 1.254 123 A HN 0.423 nan 8.150 nan 0.000 0.453 132 S N -0.562 115.151 115.700 0.022 0.000 2.496 132 S HA 0.200 4.667 4.470 -0.005 0.000 0.224 132 S C 0.385 174.998 174.600 0.023 0.000 0.996 132 S CA 0.907 59.120 58.200 0.022 0.000 0.927 132 S CB -0.012 63.197 63.200 0.015 0.000 0.774 132 S HN 0.389 nan 8.310 nan 0.000 0.524 133 M N 1.012 120.623 119.600 0.018 0.000 2.535 133 M HA 0.596 5.074 4.480 -0.005 0.000 0.314 133 M C -1.216 175.090 176.300 0.010 0.000 1.153 133 M CA -0.800 54.505 55.300 0.008 0.000 0.924 133 M CB 2.063 34.661 32.600 -0.004 0.000 1.710 133 M HN -0.078 nan 8.290 nan 0.000 0.451 134 V N 2.409 122.319 119.914 -0.006 0.000 2.789 134 V HA 0.778 4.896 4.120 -0.005 0.000 0.311 134 V C -1.153 174.870 176.094 -0.118 0.000 1.073 134 V CA -0.189 62.095 62.300 -0.027 0.000 0.921 134 V CB 2.526 34.375 31.823 0.045 0.000 1.009 134 V HN 0.871 nan 8.190 nan 0.000 0.426 135 T N 7.846 122.321 114.554 -0.131 0.000 2.779 135 T HA 0.672 5.019 4.350 -0.005 0.000 0.280 135 T C -0.469 174.085 174.700 -0.242 0.000 0.987 135 T CA -0.178 61.819 62.100 -0.172 0.000 0.966 135 T CB 0.953 69.772 68.868 -0.082 0.000 0.933 135 T HN 0.537 nan 8.240 nan 0.000 0.442 136 L N 1.659 122.672 121.223 -0.351 0.000 2.256 136 L HA 0.991 5.329 4.340 -0.005 0.000 0.261 136 L C 0.635 177.374 176.870 -0.217 0.000 1.022 136 L CA -1.014 53.609 54.840 -0.362 0.000 0.828 136 L CB 2.098 43.802 42.059 -0.592 0.000 1.374 136 L HN 0.803 nan 8.230 nan 0.000 0.436 137 G N -1.005 107.803 108.800 0.014 0.000 2.600 137 G HA2 0.567 4.524 3.960 -0.005 0.000 0.293 137 G HA3 0.567 4.524 3.960 -0.005 0.000 0.293 137 G C -2.256 172.924 174.900 0.466 0.000 1.408 137 G CA -0.330 44.946 45.100 0.292 0.000 0.782 137 G HN 0.581 nan 8.290 nan 0.000 0.482 138 c N -0.438 118.422 118.600 0.434 0.000 2.609 138 c HA 0.682 5.249 4.570 -0.005 0.000 0.313 138 c C -0.686 173.510 174.090 0.176 0.000 1.175 138 c CA -0.595 55.860 56.329 0.209 0.000 1.434 138 c CB 0.918 43.422 42.510 -0.010 0.000 2.005 138 c HN 0.778 nan 8.230 nan 0.000 0.471 139 L N 4.489 125.804 121.223 0.154 0.000 2.272 139 L HA 0.708 5.046 4.340 -0.005 0.000 0.289 139 L C -0.625 176.292 176.870 0.078 0.000 1.032 139 L CA 0.157 55.092 54.840 0.158 0.000 0.810 139 L CB 1.198 43.395 42.059 0.230 0.000 1.205 139 L HN 0.503 nan 8.230 nan 0.000 0.422 140 V N 5.905 125.868 119.914 0.080 0.000 2.275 140 V HA 0.415 4.532 4.120 -0.005 0.000 0.272 140 V C -0.012 176.178 176.094 0.160 0.000 1.028 140 V CA -0.654 61.659 62.300 0.022 0.000 0.810 140 V CB 0.742 32.550 31.823 -0.024 0.000 1.043 140 V HN 0.757 nan 8.190 nan 0.000 0.453 141 K N 3.086 123.536 120.400 0.084 0.000 2.221 141 K HA 0.644 4.962 4.320 -0.005 0.000 0.258 141 K C 0.726 177.411 176.600 0.142 0.000 0.944 141 K CA 0.208 56.582 56.287 0.145 0.000 0.823 141 K CB 1.564 34.168 32.500 0.174 0.000 1.113 141 K HN 0.847 nan 8.250 nan 0.000 0.431 142 G N 3.375 112.241 108.800 0.111 0.000 2.256 142 G HA2 -0.266 3.692 3.960 -0.005 0.000 0.272 142 G HA3 -0.266 3.692 3.960 -0.005 0.000 0.272 142 G C -0.802 174.156 174.900 0.097 0.000 1.076 142 G CA 0.796 45.931 45.100 0.059 0.000 0.882 142 G HN 0.656 nan 8.290 nan 0.000 0.497 143 Y N -2.023 118.298 120.300 0.034 0.000 2.528 143 Y HA 0.892 5.439 4.550 -0.005 0.000 0.335 143 Y C -0.464 175.579 175.900 0.237 0.000 1.093 143 Y CA -3.130 54.953 58.100 -0.029 0.000 1.134 143 Y CB 1.523 39.761 38.460 -0.370 0.000 1.253 143 Y HN 0.416 nan 8.280 nan 0.000 0.478 144 F N 3.067 123.149 119.950 0.220 0.000 2.650 144 F HA 0.617 5.142 4.527 -0.004 0.000 0.310 144 F C -2.918 173.138 175.800 0.425 0.000 1.112 144 F CA -2.226 55.958 58.000 0.307 0.000 0.986 144 F CB 2.353 41.450 39.000 0.163 0.000 1.285 144 F HN 0.452 nan 8.300 nan 0.000 0.440 145 P HA 0.171 nan 4.420 nan 0.000 0.293 145 P C -0.833 176.411 177.300 -0.093 0.000 1.304 145 P CA -0.204 62.389 63.100 -0.846 0.000 0.767 145 P CB 0.878 32.157 31.700 -0.701 0.000 1.247 146 E N 0.271 120.286 120.200 -0.308 0.000 2.409 146 E HA 0.143 4.490 4.350 -0.005 0.000 0.257 146 E C -1.762 174.787 176.600 -0.084 0.000 1.150 146 E CA -0.809 55.496 56.400 -0.158 0.000 0.942 146 E CB -0.407 29.051 29.700 -0.404 0.000 0.979 146 E HN 0.440 nan 8.360 nan 0.000 0.447 147 P HA 0.275 nan 4.420 nan 0.000 0.289 147 P C -0.754 176.538 177.300 -0.013 0.000 1.300 147 P CA -0.526 62.560 63.100 -0.024 0.000 0.828 147 P CB 1.182 32.852 31.700 -0.050 0.000 1.235 148 V N -3.640 116.206 119.914 -0.112 0.000 3.046 148 V HA 0.880 4.997 4.120 -0.005 0.000 0.316 148 V C -0.343 175.679 176.094 -0.120 0.000 1.104 148 V CA -0.772 61.412 62.300 -0.193 0.000 1.006 148 V CB 1.214 32.753 31.823 -0.474 0.000 1.058 148 V HN 0.772 nan 8.190 nan 0.000 0.440 149 T N -0.296 114.188 114.554 -0.116 0.000 2.856 149 T HA 0.829 5.177 4.350 -0.005 0.000 0.283 149 T C -0.752 173.877 174.700 -0.117 0.000 1.008 149 T CA -0.701 61.346 62.100 -0.089 0.000 0.997 149 T CB 1.512 70.338 68.868 -0.070 0.000 0.992 149 T HN 0.997 nan 8.240 nan 0.000 0.454 150 V N 3.115 122.967 119.914 -0.104 0.000 2.577 150 V HA 0.742 4.859 4.120 -0.005 0.000 0.303 150 V C 0.358 176.364 176.094 -0.146 0.000 1.042 150 V CA -0.701 61.498 62.300 -0.168 0.000 0.872 150 V CB 1.668 33.404 31.823 -0.146 0.000 0.998 150 V HN 1.318 nan 8.190 nan 0.000 0.423 151 T N 0.034 114.454 114.554 -0.223 0.000 2.888 151 T HA 0.773 5.120 4.350 -0.005 0.000 0.288 151 T C -1.386 173.135 174.700 -0.298 0.000 1.063 151 T CA -0.758 61.266 62.100 -0.126 0.000 1.010 151 T CB 2.045 70.884 68.868 -0.049 0.000 1.214 151 T HN 0.449 nan 8.240 nan 0.000 0.533 152 W N 0.577 121.863 121.300 -0.022 0.000 2.739 152 W HA 0.536 5.193 4.660 -0.005 0.000 0.331 152 W C -0.215 176.298 176.519 -0.010 0.000 1.049 152 W CA -0.464 56.870 57.345 -0.019 0.000 1.234 152 W CB 1.060 30.501 29.460 -0.031 0.000 1.404 152 W HN 0.794 nan 8.180 nan 0.000 0.477 153 N N 1.980 120.808 118.700 0.213 0.000 2.705 153 N HA -0.239 4.498 4.740 -0.005 0.000 0.255 153 N C 0.233 175.789 175.510 0.077 0.000 1.008 153 N CA 1.662 54.791 53.050 0.131 0.000 0.742 153 N CB -1.589 36.984 38.487 0.144 0.000 0.906 153 N HN 0.536 nan 8.380 nan 0.000 0.541 154 S N -2.729 112.994 115.700 0.039 0.000 3.473 154 S HA -0.171 4.297 4.470 -0.005 0.000 0.339 154 S C 1.419 176.035 174.600 0.027 0.000 1.148 154 S CA 1.892 60.101 58.200 0.016 0.000 0.969 154 S CB -1.509 61.699 63.200 0.013 0.000 0.936 154 S HN 1.615 nan 8.310 nan 0.000 0.530 155 G N -0.475 108.356 108.800 0.051 0.000 2.213 155 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.236 155 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.236 155 G C 0.923 175.857 174.900 0.056 0.000 0.991 155 G CA 0.815 45.947 45.100 0.053 0.000 0.629 155 G HN 1.601 nan 8.290 nan 0.000 0.517 156 S N -0.444 115.291 115.700 0.059 0.000 2.453 156 S HA 0.308 4.776 4.470 -0.005 0.000 0.231 156 S C 1.046 175.675 174.600 0.049 0.000 1.005 156 S CA 0.763 58.992 58.200 0.048 0.000 0.949 156 S CB 0.010 63.237 63.200 0.046 0.000 0.774 156 S HN 0.583 nan 8.310 nan 0.000 0.510 157 L N 2.666 123.936 121.223 0.077 0.000 2.264 157 L HA 0.424 4.761 4.340 -0.005 0.000 0.287 157 L C 0.922 177.824 176.870 0.053 0.000 1.039 157 L CA -0.271 54.599 54.840 0.049 0.000 0.829 157 L CB 1.482 43.570 42.059 0.048 0.000 1.211 157 L HN 0.364 nan 8.230 nan 0.000 0.427 158 S N -0.557 115.148 115.700 0.008 0.000 2.741 158 S HA 0.058 4.526 4.470 -0.005 0.000 0.245 158 S C 0.868 175.431 174.600 -0.062 0.000 1.083 158 S CA -0.233 57.965 58.200 -0.003 0.000 0.873 158 S CB 0.406 63.610 63.200 0.007 0.000 0.814 158 S HN 0.428 nan 8.310 nan 0.000 0.476 159 S N 1.029 116.689 115.700 -0.067 0.000 2.549 159 S HA 0.454 4.921 4.470 -0.005 0.000 0.283 159 S C 1.331 175.838 174.600 -0.156 0.000 1.320 159 S CA 0.798 58.941 58.200 -0.096 0.000 1.058 159 S CB -0.140 63.021 63.200 -0.065 0.000 0.882 159 S HN 1.665 nan 8.310 nan 0.000 0.498 160 G N 2.589 111.262 108.800 -0.212 0.000 2.162 160 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.260 160 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.260 160 G C 0.023 174.665 174.900 -0.429 0.000 0.976 160 G CA 0.209 45.137 45.100 -0.287 0.000 0.655 160 G HN 0.955 nan 8.290 nan 0.000 0.533 161 V N 2.279 121.939 119.914 -0.423 0.000 2.439 161 V HA 0.575 4.692 4.120 -0.005 0.000 0.282 161 V C -0.030 175.754 176.094 -0.517 0.000 1.039 161 V CA -0.802 61.264 62.300 -0.390 0.000 0.913 161 V CB 1.510 33.243 31.823 -0.149 0.000 0.983 161 V HN 0.344 nan 8.190 nan 0.000 0.460 162 H N 2.213 121.193 119.070 -0.149 0.000 2.727 162 H HA 0.415 4.968 4.556 -0.005 0.000 0.330 162 H C -0.418 174.695 175.328 -0.359 0.000 0.986 162 H CA -0.445 55.416 56.048 -0.313 0.000 1.251 162 H CB 1.939 31.413 29.762 -0.480 0.000 1.493 162 H HN 0.514 nan 8.280 nan 0.000 0.515 163 T N 4.993 119.447 114.554 -0.167 0.000 2.756 163 T HA 0.276 4.624 4.350 -0.005 0.000 0.290 163 T C 0.187 174.789 174.700 -0.163 0.000 0.985 163 T CA -0.538 61.522 62.100 -0.066 0.000 0.955 163 T CB -0.093 68.811 68.868 0.060 0.000 0.930 163 T HN 0.192 nan 8.240 nan 0.000 0.451 164 F N 4.645 124.670 119.950 0.124 0.000 2.445 164 F HA 0.327 4.851 4.527 -0.004 0.000 0.359 164 F C -1.709 174.149 175.800 0.097 0.000 1.101 164 F CA -2.449 55.609 58.000 0.097 0.000 1.177 164 F CB 0.021 39.075 39.000 0.089 0.000 1.110 164 F HN 0.328 nan 8.300 nan 0.000 0.522 165 P HA 0.052 nan 4.420 nan 0.000 0.265 165 P C -0.578 176.839 177.300 0.195 0.000 1.187 165 P CA -0.160 63.037 63.100 0.162 0.000 0.766 165 P CB 0.507 32.281 31.700 0.124 0.000 0.820 166 A N 2.804 125.734 122.820 0.184 0.000 2.483 166 A HA 0.357 4.674 4.320 -0.005 0.000 0.238 166 A C -0.209 177.535 177.584 0.267 0.000 1.070 166 A CA 0.092 52.270 52.037 0.236 0.000 0.770 166 A CB -0.005 19.115 19.000 0.201 0.000 1.008 166 A HN 0.382 nan 8.150 nan 0.000 0.497 167 V N 2.938 123.010 119.914 0.263 0.000 2.588 167 V HA 0.339 4.456 4.120 -0.005 0.000 0.304 167 V C -0.492 175.645 176.094 0.071 0.000 1.042 167 V CA -0.564 61.843 62.300 0.179 0.000 0.877 167 V CB 1.519 33.401 31.823 0.099 0.000 0.996 167 V HN 0.841 nan 8.190 nan 0.000 0.425 168 L N 5.079 126.252 121.223 -0.082 0.000 2.281 168 L HA 0.527 4.864 4.340 -0.005 0.000 0.285 168 L C -0.190 176.554 176.870 -0.210 0.000 1.074 168 L CA 0.828 55.417 54.840 -0.418 0.000 0.817 168 L CB 0.697 42.422 42.059 -0.555 0.000 1.168 168 L HN 0.744 nan 8.230 nan 0.000 0.434 169 Q N 3.439 123.117 119.800 -0.204 0.000 2.271 169 Q HA 0.354 4.691 4.340 -0.005 0.000 0.268 169 Q C -0.282 175.638 176.000 -0.134 0.000 1.021 169 Q CA -0.680 55.048 55.803 -0.125 0.000 0.802 169 Q CB 1.963 30.657 28.738 -0.073 0.000 1.282 169 Q HN 0.723 nan 8.270 nan 0.000 0.431 170 S N 2.320 117.951 115.700 -0.115 0.000 3.477 170 S HA -0.212 4.256 4.470 -0.005 0.000 0.371 170 S C -0.260 174.246 174.600 -0.155 0.000 0.965 170 S CA 1.268 59.400 58.200 -0.112 0.000 1.239 170 S CB -1.163 61.990 63.200 -0.079 0.000 0.918 170 S HN 1.037 nan 8.310 nan 0.000 0.498 171 D N -1.646 118.628 120.400 -0.211 0.000 3.079 171 D HA -0.188 4.449 4.640 -0.005 0.000 0.214 171 D C -0.260 175.846 176.300 -0.323 0.000 1.145 171 D CA 1.750 55.569 54.000 -0.301 0.000 0.958 171 D CB -0.819 39.807 40.800 -0.290 0.000 1.117 171 D HN 0.679 nan 8.370 nan 0.000 0.416 172 L N -0.251 120.817 121.223 -0.258 0.000 2.401 172 L HA 0.533 4.870 4.340 -0.005 0.000 0.266 172 L C -0.329 176.347 176.870 -0.323 0.000 0.991 172 L CA -1.144 53.585 54.840 -0.185 0.000 0.818 172 L CB 1.370 43.372 42.059 -0.095 0.000 1.321 172 L HN -0.163 nan 8.230 nan 0.000 0.413 173 Y N 0.343 120.454 120.300 -0.316 0.000 2.301 173 Y HA 0.500 5.047 4.550 -0.004 0.000 0.325 173 Y C 0.419 176.012 175.900 -0.512 0.000 1.203 173 Y CA -0.130 57.655 58.100 -0.525 0.000 1.255 173 Y CB 1.796 39.688 38.460 -0.946 0.000 1.232 173 Y HN 0.377 nan 8.280 nan 0.000 0.501 174 T N 4.590 119.133 114.554 -0.018 0.000 2.921 174 T HA 0.593 4.940 4.350 -0.005 0.000 0.297 174 T C -1.401 173.437 174.700 0.230 0.000 1.013 174 T CA -0.690 61.489 62.100 0.132 0.000 0.990 174 T CB 1.051 69.975 68.868 0.093 0.000 1.023 174 T HN 0.461 nan 8.240 nan 0.000 0.447 175 L N 0.825 122.238 121.223 0.317 0.000 2.303 175 L HA 1.055 5.392 4.340 -0.005 0.000 0.256 175 L C -0.405 176.603 176.870 0.230 0.000 1.034 175 L CA -0.951 54.052 54.840 0.271 0.000 0.832 175 L CB 1.615 43.849 42.059 0.291 0.000 1.403 175 L HN 0.673 nan 8.230 nan 0.000 0.419 176 S N -0.449 115.416 115.700 0.275 0.000 2.661 176 S HA 0.902 5.369 4.470 -0.005 0.000 0.285 176 S C -0.739 174.141 174.600 0.467 0.000 1.138 176 S CA -0.371 58.005 58.200 0.294 0.000 0.855 176 S CB 1.335 64.645 63.200 0.184 0.000 1.136 176 S HN 1.191 nan 8.310 nan 0.000 0.484 177 S N 0.721 116.696 115.700 0.459 0.000 2.572 177 S HA 0.717 5.184 4.470 -0.005 0.000 0.274 177 S C -0.841 174.078 174.600 0.533 0.000 1.150 177 S CA -0.418 58.087 58.200 0.508 0.000 0.944 177 S CB 1.164 64.651 63.200 0.479 0.000 1.071 177 S HN 1.383 nan 8.310 nan 0.000 0.479 178 S N 2.884 118.828 115.700 0.406 0.000 2.593 178 S HA 0.862 5.330 4.470 -0.005 0.000 0.297 178 S C -0.706 173.752 174.600 -0.237 0.000 1.112 178 S CA -0.718 57.570 58.200 0.147 0.000 1.043 178 S CB 1.629 64.982 63.200 0.254 0.000 1.054 178 S HN 0.976 nan 8.310 nan 0.000 0.516 179 V N 1.624 121.192 119.914 -0.577 0.000 2.709 179 V HA 0.712 4.829 4.120 -0.005 0.000 0.308 179 V C -1.045 174.762 176.094 -0.478 0.000 1.062 179 V CA -0.161 61.688 62.300 -0.753 0.000 0.901 179 V CB 2.307 33.265 31.823 -1.441 0.000 1.003 179 V HN 1.136 nan 8.190 nan 0.000 0.425 180 T N 6.100 120.451 114.554 -0.338 0.000 2.809 180 T HA 0.658 5.005 4.350 -0.005 0.000 0.284 180 T C -0.573 174.017 174.700 -0.183 0.000 0.992 180 T CA -0.300 61.669 62.100 -0.219 0.000 0.957 180 T CB 1.263 70.053 68.868 -0.130 0.000 0.942 180 T HN 1.051 nan 8.240 nan 0.000 0.439 181 V N 1.636 121.460 119.914 -0.149 0.000 3.001 181 V HA 0.823 4.940 4.120 -0.005 0.000 0.314 181 V C -3.081 172.998 176.094 -0.025 0.000 1.099 181 V CA -3.470 58.779 62.300 -0.084 0.000 0.989 181 V CB 1.704 33.482 31.823 -0.074 0.000 1.040 181 V HN 0.450 nan 8.190 nan 0.000 0.434 182 P HA 0.152 nan 4.420 nan 0.000 0.264 182 P C 1.023 178.361 177.300 0.063 0.000 1.193 182 P CA 0.574 63.689 63.100 0.025 0.000 0.763 182 P CB 0.910 32.623 31.700 0.022 0.000 0.810 183 S N 1.567 117.309 115.700 0.070 0.000 2.442 183 S HA -0.173 4.295 4.470 -0.005 0.000 0.236 183 S C 1.717 176.378 174.600 0.101 0.000 1.007 183 S CA 1.438 59.705 58.200 0.112 0.000 0.965 183 S CB -1.310 61.943 63.200 0.089 0.000 0.773 183 S HN 0.506 nan 8.310 nan 0.000 0.504 184 S N 1.497 117.236 115.700 0.065 0.000 2.507 184 S HA -0.068 4.399 4.470 -0.005 0.000 0.235 184 S C 1.718 176.349 174.600 0.051 0.000 0.988 184 S CA 1.082 59.308 58.200 0.044 0.000 0.944 184 S CB -1.011 62.207 63.200 0.029 0.000 0.762 184 S HN 0.850 nan 8.310 nan 0.000 0.526 185 T N -4.459 110.148 114.554 0.087 0.000 3.001 185 T HA 0.275 4.622 4.350 -0.005 0.000 0.251 185 T C -0.321 174.485 174.700 0.177 0.000 1.040 185 T CA -0.627 61.533 62.100 0.101 0.000 0.985 185 T CB -0.261 68.661 68.868 0.090 0.000 1.011 185 T HN 0.548 nan 8.240 nan 0.000 0.509 186 W N 2.571 123.871 121.300 -0.001 0.000 2.957 186 W HA 0.559 5.216 4.660 -0.005 0.000 0.336 186 W C -2.538 173.986 176.519 0.007 0.000 1.087 186 W CA -2.246 55.102 57.345 0.006 0.000 1.235 186 W CB 2.215 31.676 29.460 0.001 0.000 1.399 186 W HN -0.218 nan 8.180 nan 0.000 0.480 187 P HA -0.028 nan 4.420 nan 0.000 0.253 187 P C 1.166 178.193 177.300 -0.454 0.000 1.260 187 P CA 0.916 63.265 63.100 -1.251 0.000 0.800 187 P CB 0.195 31.099 31.700 -1.326 0.000 1.162 188 S N -0.955 114.611 115.700 -0.225 0.000 2.399 188 S HA -0.081 4.386 4.470 -0.005 0.000 0.231 188 S C 0.889 175.462 174.600 -0.045 0.000 1.022 188 S CA 0.628 58.763 58.200 -0.108 0.000 0.983 188 S CB -0.544 62.621 63.200 -0.059 0.000 0.803 188 S HN 0.138 nan 8.310 nan 0.000 0.480 189 E N 0.954 121.160 120.200 0.010 0.000 2.212 189 E HA 0.377 4.724 4.350 -0.005 0.000 0.270 189 E C -0.653 176.029 176.600 0.135 0.000 0.956 189 E CA -0.392 56.049 56.400 0.067 0.000 0.825 189 E CB 1.386 31.140 29.700 0.091 0.000 1.167 189 E HN 0.147 nan 8.360 nan 0.000 0.400 190 T N 0.538 115.175 114.554 0.138 0.000 2.910 190 T HA 0.335 4.683 4.350 -0.005 0.000 0.293 190 T C -0.619 174.239 174.700 0.264 0.000 1.015 190 T CA -0.413 61.808 62.100 0.201 0.000 1.094 190 T CB 0.405 69.355 68.868 0.137 0.000 0.968 190 T HN 0.142 nan 8.240 nan 0.000 0.521 191 V N 4.748 124.871 119.914 0.350 0.000 2.525 191 V HA 0.539 4.656 4.120 -0.005 0.000 0.299 191 V C -0.206 176.080 176.094 0.320 0.000 1.034 191 V CA -0.709 61.771 62.300 0.300 0.000 0.863 191 V CB 2.206 34.130 31.823 0.169 0.000 0.999 191 V HN 1.055 nan 8.190 nan 0.000 0.423 192 T N 3.351 118.090 114.554 0.309 0.000 2.921 192 T HA 0.360 4.707 4.350 -0.005 0.000 0.297 192 T C -0.296 174.399 174.700 -0.009 0.000 1.013 192 T CA -0.467 61.729 62.100 0.159 0.000 0.990 192 T CB 1.256 70.173 68.868 0.081 0.000 1.023 192 T HN 0.955 nan 8.240 nan 0.000 0.447 193 c N 3.520 121.876 118.600 -0.407 0.000 2.388 193 c HA 0.670 5.237 4.570 -0.005 0.000 0.362 193 c C 0.033 173.829 174.090 -0.490 0.000 1.266 193 c CA -1.128 54.603 56.329 -0.996 0.000 2.028 193 c CB -0.478 41.087 42.510 -1.574 0.000 2.440 193 c HN 0.775 nan 8.230 nan 0.000 0.547 194 N N 2.924 121.365 118.700 -0.432 0.000 2.444 194 N HA 0.516 5.254 4.740 -0.005 0.000 0.262 194 N C -1.078 174.280 175.510 -0.254 0.000 0.974 194 N CA -0.257 52.641 53.050 -0.253 0.000 0.933 194 N CB 1.967 40.357 38.487 -0.162 0.000 1.137 194 N HN 0.646 nan 8.380 nan 0.000 0.498 195 V N 0.845 120.634 119.914 -0.207 0.000 2.540 195 V HA 0.767 4.885 4.120 -0.005 0.000 0.302 195 V C -0.140 175.870 176.094 -0.140 0.000 1.035 195 V CA -0.846 61.338 62.300 -0.192 0.000 0.873 195 V CB 1.533 33.231 31.823 -0.209 0.000 0.992 195 V HN 0.793 nan 8.190 nan 0.000 0.428 196 A N 2.650 125.394 122.820 -0.127 0.000 2.386 196 A HA 0.795 5.113 4.320 -0.005 0.000 0.311 196 A C -1.183 176.361 177.584 -0.067 0.000 1.068 196 A CA -0.523 51.461 52.037 -0.088 0.000 0.743 196 A CB 1.230 20.184 19.000 -0.078 0.000 1.258 196 A HN 1.029 nan 8.150 nan 0.000 0.429 197 H N 3.674 122.646 119.070 -0.163 0.000 2.791 197 H HA 0.437 4.991 4.556 -0.005 0.000 0.272 197 H C -2.220 173.047 175.328 -0.102 0.000 1.188 197 H CA -2.075 53.869 56.048 -0.172 0.000 1.436 197 H CB 1.471 31.120 29.762 -0.188 0.000 1.467 197 H HN 0.310 nan 8.280 nan 0.000 0.500 198 P HA -0.181 nan 4.420 nan 0.000 0.216 198 P C 1.290 178.396 177.300 -0.322 0.000 1.150 198 P CA 1.670 64.630 63.100 -0.234 0.000 0.837 198 P CB 0.172 31.770 31.700 -0.168 0.000 0.786 199 A N 0.609 123.084 122.820 -0.575 0.000 1.978 199 A HA -0.149 4.168 4.320 -0.005 0.000 0.220 199 A C 2.172 179.601 177.584 -0.258 0.000 1.170 199 A CA 2.306 54.096 52.037 -0.411 0.000 0.636 199 A CB -1.298 17.453 19.000 -0.416 0.000 0.810 199 A HN 0.406 nan 8.150 nan 0.000 0.448 200 S N -2.140 113.390 115.700 -0.284 0.000 2.554 200 S HA 0.280 4.747 4.470 -0.005 0.000 0.226 200 S C 0.555 175.140 174.600 -0.026 0.000 0.980 200 S CA 0.689 58.877 58.200 -0.021 0.000 0.939 200 S CB -0.270 63.053 63.200 0.205 0.000 0.832 200 S HN 0.693 nan 8.310 nan 0.000 0.486 201 S N 1.165 116.815 115.700 -0.083 0.000 3.477 201 S HA -0.148 4.319 4.470 -0.005 0.000 0.357 201 S C 0.248 174.832 174.600 -0.027 0.000 1.083 201 S CA 1.048 59.214 58.200 -0.056 0.000 1.042 201 S CB -2.347 60.829 63.200 -0.040 0.000 0.911 201 S HN 0.768 nan 8.310 nan 0.000 0.490 202 T N 2.477 117.029 114.554 -0.004 0.000 2.832 202 T HA 0.379 4.726 4.350 -0.005 0.000 0.296 202 T C 0.268 174.954 174.700 -0.022 0.000 0.968 202 T CA -0.013 62.092 62.100 0.008 0.000 1.107 202 T CB 0.698 69.596 68.868 0.049 0.000 0.916 202 T HN 0.245 nan 8.240 nan 0.000 0.517 203 K N 2.426 122.806 120.400 -0.033 0.000 2.507 203 K HA 0.652 4.969 4.320 -0.005 0.000 0.252 203 K C -1.437 175.131 176.600 -0.053 0.000 0.943 203 K CA -0.725 55.533 56.287 -0.048 0.000 0.808 203 K CB 2.277 34.752 32.500 -0.042 0.000 1.142 203 K HN 0.275 nan 8.250 nan 0.000 0.426 204 V N 2.446 122.316 119.914 -0.074 0.000 2.709 204 V HA 0.318 4.435 4.120 -0.005 0.000 0.308 204 V C -1.144 174.894 176.094 -0.093 0.000 1.062 204 V CA -0.919 61.334 62.300 -0.079 0.000 0.901 204 V CB 2.174 33.936 31.823 -0.101 0.000 1.003 204 V HN 0.720 nan 8.190 nan 0.000 0.425 205 D N 3.490 123.847 120.400 -0.070 0.000 2.408 205 D HA 0.425 5.062 4.640 -0.005 0.000 0.243 205 D C -0.579 175.689 176.300 -0.052 0.000 1.075 205 D CA -0.556 53.401 54.000 -0.072 0.000 0.832 205 D CB 2.463 43.237 40.800 -0.043 0.000 1.162 205 D HN 0.401 nan 8.370 nan 0.000 0.515 206 K N 2.057 122.414 120.400 -0.072 0.000 2.425 206 K HA 0.200 4.518 4.320 -0.005 0.000 0.259 206 K C -0.519 176.096 176.600 0.026 0.000 0.978 206 K CA -0.745 55.529 56.287 -0.022 0.000 0.883 206 K CB 1.023 33.501 32.500 -0.035 0.000 1.110 206 K HN 0.102 nan 8.250 nan 0.000 0.436 207 K N 5.427 125.870 120.400 0.072 0.000 2.322 207 K HA 0.169 4.486 4.320 -0.005 0.000 0.283 207 K C -0.324 176.387 176.600 0.185 0.000 1.042 207 K CA -0.524 55.843 56.287 0.133 0.000 0.958 207 K CB 0.475 33.048 32.500 0.122 0.000 0.984 207 K HN 0.541 nan 8.250 nan 0.000 0.473 208 I N 5.673 126.401 120.570 0.265 0.000 2.322 208 I HA 0.081 4.248 4.170 -0.005 0.000 0.292 208 I C 0.087 176.495 176.117 0.485 0.000 1.060 208 I CA -0.282 61.203 61.300 0.307 0.000 1.309 208 I CB 0.475 38.589 38.000 0.190 0.000 1.415 208 I HN 0.348 nan 8.210 nan 0.000 0.492 209 V N 9.777 129.911 119.914 0.367 0.000 2.483 209 V HA 0.546 4.663 4.120 -0.005 0.000 0.295 209 V C -1.946 174.351 176.094 0.338 0.000 1.035 209 V CA -1.841 60.638 62.300 0.299 0.000 0.896 209 V CB 2.047 33.964 31.823 0.157 0.000 0.986 209 V HN 0.591 nan 8.190 nan 0.000 0.447 210 P HA 0.232 nan 4.420 nan 0.000 0.268 210 P C -0.582 176.781 177.300 0.104 0.000 1.205 210 P CA -0.040 63.136 63.100 0.128 0.000 0.771 210 P CB 0.568 32.136 31.700 -0.220 0.000 0.858 211 R N 0.000 120.578 120.500 0.130 0.000 2.786 211 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 211 R CA 0.000 56.153 56.100 0.088 0.000 0.921 211 R CB 0.000 30.354 30.300 0.090 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535