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 2d8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcXFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQXGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEXS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.695 177.584 0.185 0.000 1.274 1 A CA 0.000 52.143 52.037 0.177 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 T N 0.708 115.348 114.554 0.142 0.000 2.840 2 T HA 0.667 5.020 4.350 0.004 0.000 0.287 2 T C -1.234 173.539 174.700 0.122 0.000 0.991 2 T CA -0.003 62.161 62.100 0.108 0.000 0.964 2 T CB 0.638 69.502 68.868 -0.008 0.000 0.954 2 T HN 0.208 nan 8.240 nan 0.000 0.438 3 F N 1.707 121.579 119.950 -0.131 0.000 2.495 3 F HA 0.472 5.001 4.527 0.004 0.000 0.327 3 F C 0.585 176.274 175.800 -0.185 0.000 1.103 3 F CA -1.020 56.896 58.000 -0.139 0.000 0.949 3 F CB 1.817 40.683 39.000 -0.224 0.000 1.142 3 F HN 0.435 nan 8.300 nan 0.000 0.457 4 E N 4.269 124.474 120.200 0.008 0.000 2.166 4 E HA 0.506 4.859 4.350 0.004 0.000 0.275 4 E C -1.278 175.297 176.600 -0.042 0.000 0.941 4 E CA -0.550 55.827 56.400 -0.037 0.000 0.784 4 E CB 1.233 30.911 29.700 -0.036 0.000 1.115 4 E HN 0.563 nan 8.360 nan 0.000 0.399 5 I N 5.155 125.704 120.570 -0.036 0.000 2.359 5 I HA 0.240 4.413 4.170 0.004 0.000 0.284 5 I C -0.798 175.322 176.117 0.005 0.000 1.018 5 I CA -0.852 60.420 61.300 -0.047 0.000 1.173 5 I CB 1.465 39.513 38.000 0.081 0.000 1.326 5 I HN 0.262 nan 8.210 nan 0.000 0.462 6 V N 5.179 125.034 119.914 -0.098 0.000 2.435 6 V HA 0.305 4.427 4.120 0.004 0.000 0.290 6 V C 0.000 176.094 176.094 -0.000 0.000 1.030 6 V CA -0.704 61.579 62.300 -0.029 0.000 0.881 6 V CB 1.857 33.658 31.823 -0.037 0.000 0.983 6 V HN 0.666 nan 8.190 nan 0.000 0.445 7 N N 3.473 122.231 118.700 0.096 0.000 2.609 7 N HA 0.241 4.984 4.740 0.004 0.000 0.234 7 N C 0.592 176.124 175.510 0.037 0.000 1.001 7 N CA -0.331 52.817 53.050 0.164 0.000 0.926 7 N CB 0.613 39.181 38.487 0.135 0.000 1.130 7 N HN 0.583 nan 8.380 nan 0.000 0.510 8 R N 2.066 122.585 120.500 0.032 0.000 2.310 8 R HA 0.235 4.577 4.340 0.004 0.000 0.202 8 R C -0.180 176.080 176.300 -0.066 0.000 0.933 8 R CA -0.122 55.972 56.100 -0.010 0.000 1.054 8 R CB -0.232 30.074 30.300 0.010 0.000 0.985 8 R HN 0.513 nan 8.270 nan 0.000 0.489 9 c N 0.474 118.983 118.600 -0.152 0.000 2.700 9 c HA 0.042 4.614 4.570 0.004 0.000 0.397 9 c C 2.023 175.917 174.090 -0.327 0.000 1.301 9 c CA -0.286 55.810 56.329 -0.388 0.000 2.219 9 c CB 1.372 43.308 42.510 -0.957 0.000 2.699 9 c HN 0.544 nan 8.230 nan 0.000 0.669 10 S N -0.174 115.366 115.700 -0.266 0.000 2.603 10 S HA 0.057 4.529 4.470 0.004 0.000 0.220 10 S C -0.132 174.461 174.600 -0.012 0.000 0.967 10 S CA 0.083 58.237 58.200 -0.078 0.000 0.920 10 S CB -0.480 62.737 63.200 0.029 0.000 0.773 10 S HN 0.815 nan 8.310 nan 0.000 0.529 11 Y N -0.774 119.535 120.300 0.016 0.000 2.524 11 Y HA 0.765 5.316 4.550 0.003 0.000 0.344 11 Y C -0.030 175.850 175.900 -0.033 0.000 1.012 11 Y CA -1.556 56.547 58.100 0.006 0.000 1.068 11 Y CB 0.125 38.602 38.460 0.028 0.000 1.249 11 Y HN -0.197 nan 8.280 nan 0.000 0.468 12 T N 2.996 117.621 114.554 0.119 0.000 2.900 12 T HA 0.459 4.811 4.350 0.004 0.000 0.307 12 T C -0.151 174.528 174.700 -0.035 0.000 1.065 12 T CA 0.023 62.059 62.100 -0.107 0.000 1.105 12 T CB 0.567 69.282 68.868 -0.256 0.000 0.979 12 T HN 0.949 nan 8.240 nan 0.000 0.544 13 V N -0.691 119.050 119.914 -0.288 0.000 3.147 13 V HA 0.636 4.758 4.120 0.004 0.000 0.306 13 V C -1.727 174.193 176.094 -0.290 0.000 1.209 13 V CA -1.282 60.970 62.300 -0.081 0.000 1.023 13 V CB 2.301 34.044 31.823 -0.133 0.000 1.059 13 V HN 0.939 nan 8.190 nan 0.000 0.435 14 W N 2.436 123.701 121.300 -0.058 0.000 2.347 14 W HA 0.728 5.388 4.660 -0.001 0.000 0.321 14 W C 0.577 177.014 176.519 -0.136 0.000 0.971 14 W CA -0.165 57.141 57.345 -0.064 0.000 1.508 14 W CB 1.697 31.192 29.460 0.058 0.000 1.299 14 W HN 1.096 nan 8.180 nan 0.000 0.399 15 A N 2.798 125.614 122.820 -0.006 0.000 2.521 15 A HA 0.543 4.865 4.320 0.004 0.000 0.237 15 A C 0.037 177.580 177.584 -0.069 0.000 1.087 15 A CA 0.512 52.602 52.037 0.088 0.000 0.777 15 A CB 0.371 19.610 19.000 0.397 0.000 1.035 15 A HN 0.725 nan 8.150 nan 0.000 0.510 16 A N -0.407 122.276 122.820 -0.229 0.000 2.547 16 A HA 0.782 5.104 4.320 0.004 0.000 0.297 16 A C -0.507 176.789 177.584 -0.481 0.000 1.056 16 A CA 0.162 51.850 52.037 -0.582 0.000 0.688 16 A CB 1.208 19.291 19.000 -1.528 0.000 1.282 16 A HN 2.528 nan 8.150 nan 0.000 0.400 17 A N 0.841 123.543 122.820 -0.197 0.000 2.402 17 A HA 0.916 5.238 4.320 0.004 0.000 0.291 17 A C -0.425 177.228 177.584 0.115 0.000 1.051 17 A CA 0.189 52.232 52.037 0.010 0.000 0.716 17 A CB 1.219 20.198 19.000 -0.035 0.000 1.223 17 A HN 2.340 nan 8.150 nan 0.000 0.425 18 S N 1.330 117.215 115.700 0.307 0.000 2.615 18 S HA 0.643 5.115 4.470 0.004 0.000 0.269 18 S C -0.712 174.044 174.600 0.258 0.000 1.161 18 S CA -0.010 58.343 58.200 0.254 0.000 0.817 18 S CB 1.293 64.692 63.200 0.332 0.000 1.131 18 S HN 1.148 nan 8.310 nan 0.000 0.467 19 K N 0.833 121.247 120.400 0.024 0.000 2.676 19 K HA 0.563 4.886 4.320 0.004 0.000 0.205 19 K C 1.061 177.450 176.600 -0.351 0.000 1.084 19 K CA 0.023 56.319 56.287 0.016 0.000 1.057 19 K CB 0.271 32.769 32.500 -0.003 0.000 0.791 19 K HN 1.367 nan 8.250 nan 0.000 0.484 20 G N 2.398 110.495 108.800 -1.171 0.000 2.417 20 G HA2 -0.355 3.607 3.960 0.004 0.000 0.233 20 G HA3 -0.355 3.607 3.960 0.004 0.000 0.233 20 G C 0.491 175.047 174.900 -0.573 0.000 1.103 20 G CA 0.663 44.898 45.100 -1.442 0.000 0.647 20 G HN 0.635 nan 8.290 nan 0.000 0.512 21 D N 0.219 120.427 120.400 -0.320 0.000 2.540 21 D HA 0.640 5.282 4.640 0.004 0.000 0.229 21 D C 0.489 176.718 176.300 -0.118 0.000 1.250 21 D CA 1.105 54.999 54.000 -0.177 0.000 0.817 21 D CB 0.161 40.890 40.800 -0.118 0.000 1.060 21 D HN 1.659 nan 8.370 nan 0.000 0.508 22 A N -0.259 122.487 122.820 -0.124 0.000 2.581 22 A HA 0.641 4.964 4.320 0.004 0.000 0.294 22 A C -1.051 176.507 177.584 -0.042 0.000 1.035 22 A CA -0.440 51.559 52.037 -0.064 0.000 0.684 22 A CB 0.579 19.555 19.000 -0.041 0.000 1.282 22 A HN 0.399 nan 8.150 nan 0.000 0.417 23 A N 0.577 123.391 122.820 -0.011 0.000 2.296 23 A HA 0.732 5.055 4.320 0.004 0.000 0.264 23 A C -0.277 177.318 177.584 0.019 0.000 1.097 23 A CA -0.140 51.907 52.037 0.018 0.000 0.811 23 A CB 0.145 19.161 19.000 0.026 0.000 1.072 23 A HN 1.086 nan 8.150 nan 0.000 0.495 24 L N 1.378 122.617 121.223 0.027 0.000 2.325 24 L HA 0.315 4.657 4.340 0.004 0.000 0.281 24 L C 0.539 177.399 176.870 -0.018 0.000 1.004 24 L CA -0.348 54.490 54.840 -0.003 0.000 0.823 24 L CB 1.106 43.156 42.059 -0.016 0.000 1.236 24 L HN 1.113 nan 8.230 nan 0.000 0.415 25 D N 2.593 122.981 120.400 -0.020 0.000 3.528 25 D HA -0.307 4.335 4.640 0.004 0.000 0.163 25 D C 0.915 177.257 176.300 0.070 0.000 1.069 25 D CA 1.683 55.680 54.000 -0.005 0.000 1.082 25 D CB -0.004 40.737 40.800 -0.098 0.000 0.538 25 D HN 0.679 nan 8.370 nan 0.000 0.579 26 A N 0.306 123.231 122.820 0.176 0.000 2.238 26 A HA 0.438 4.760 4.320 0.004 0.000 0.208 26 A C 1.892 179.584 177.584 0.181 0.000 1.177 26 A CA 1.993 54.146 52.037 0.194 0.000 0.804 26 A CB -0.381 18.772 19.000 0.256 0.000 0.823 26 A HN 1.579 nan 8.150 nan 0.000 0.482 27 G N -1.886 107.044 108.800 0.217 0.000 2.435 27 G HA2 0.034 3.996 3.960 0.004 0.000 0.245 27 G HA3 0.034 3.996 3.960 0.004 0.000 0.245 27 G C 0.882 175.884 174.900 0.170 0.000 1.073 27 G CA 0.525 45.716 45.100 0.152 0.000 0.638 27 G HN 2.042 nan 8.290 nan 0.000 0.521 28 G N -1.487 107.393 108.800 0.134 0.000 2.579 28 G HA2 0.735 4.697 3.960 0.004 0.000 0.292 28 G HA3 0.735 4.697 3.960 0.004 0.000 0.292 28 G C -1.320 173.260 174.900 -0.533 0.000 1.484 28 G CA 0.287 45.294 45.100 -0.154 0.000 0.813 28 G HN 0.718 nan 8.290 nan 0.000 0.515 29 R N -0.109 119.952 120.500 -0.731 0.000 2.664 29 R HA 0.271 4.614 4.340 0.004 0.000 0.260 29 R C -1.016 174.966 176.300 -0.529 0.000 1.062 29 R CA -0.729 54.908 56.100 -0.772 0.000 0.902 29 R CB 1.958 31.338 30.300 -1.534 0.000 1.258 29 R HN 0.745 nan 8.270 nan 0.000 0.465 30 Q N 2.606 122.156 119.800 -0.417 0.000 2.337 30 Q HA 0.199 4.541 4.340 0.004 0.000 0.270 30 Q C -1.256 174.397 176.000 -0.579 0.000 1.002 30 Q CA 0.060 55.446 55.803 -0.694 0.000 0.888 30 Q CB 0.753 29.213 28.738 -0.464 0.000 1.222 30 Q HN 0.334 nan 8.270 nan 0.000 0.400 31 L N 5.344 126.192 121.223 -0.626 0.000 2.454 31 L HA 0.393 4.736 4.340 0.004 0.000 0.258 31 L C -1.036 175.645 176.870 -0.315 0.000 1.025 31 L CA -0.272 54.364 54.840 -0.340 0.000 0.901 31 L CB 1.148 43.111 42.059 -0.159 0.000 1.210 31 L HN 0.695 nan 8.230 nan 0.000 0.457 32 N N 0.929 119.475 118.700 -0.258 0.000 2.371 32 N HA 0.029 4.772 4.740 0.004 0.000 0.243 32 N C 0.128 175.564 175.510 -0.123 0.000 1.287 32 N CA -0.089 52.845 53.050 -0.193 0.000 0.911 32 N CB 0.947 39.349 38.487 -0.141 0.000 1.142 32 N HN 0.489 nan 8.380 nan 0.000 0.451 33 S N -0.145 115.494 115.700 -0.100 0.000 2.670 33 S HA 0.199 4.672 4.470 0.004 0.000 0.308 33 S C 1.247 175.815 174.600 -0.054 0.000 1.232 33 S CA 0.816 58.967 58.200 -0.081 0.000 1.126 33 S CB -1.055 62.106 63.200 -0.065 0.000 0.897 33 S HN 0.749 nan 8.310 nan 0.000 0.508 34 G N 3.874 112.649 108.800 -0.042 0.000 2.232 34 G HA2 -0.184 3.779 3.960 0.004 0.000 0.226 34 G HA3 -0.184 3.779 3.960 0.004 0.000 0.226 34 G C -0.147 174.745 174.900 -0.013 0.000 0.996 34 G CA 0.057 45.143 45.100 -0.023 0.000 0.626 34 G HN 0.687 nan 8.290 nan 0.000 0.509 35 E N 0.896 121.084 120.200 -0.021 0.000 2.383 35 E HA 0.521 4.873 4.350 0.004 0.000 0.264 35 E C -0.321 176.297 176.600 0.030 0.000 1.050 35 E CA 0.344 56.739 56.400 -0.008 0.000 0.896 35 E CB 1.043 30.720 29.700 -0.039 0.000 0.982 35 E HN 0.201 nan 8.360 nan 0.000 0.424 36 S N 1.409 117.141 115.700 0.054 0.000 2.482 36 S HA 0.374 4.847 4.470 0.004 0.000 0.303 36 S C -1.510 173.203 174.600 0.188 0.000 1.091 36 S CA -0.781 57.475 58.200 0.093 0.000 1.057 36 S CB 0.894 64.126 63.200 0.053 0.000 1.031 36 S HN 0.478 nan 8.310 nan 0.000 0.485 37 W N 3.089 124.377 121.300 -0.021 0.000 2.475 37 W HA 0.517 5.182 4.660 0.008 0.000 0.320 37 W C -1.041 175.476 176.519 -0.003 0.000 1.022 37 W CA -0.650 56.685 57.345 -0.016 0.000 1.240 37 W CB 0.810 30.259 29.460 -0.018 0.000 1.328 37 W HN 0.459 nan 8.180 nan 0.000 0.439 38 T N 7.881 122.398 114.554 -0.061 0.000 2.767 38 T HA 0.576 4.928 4.350 0.004 0.000 0.288 38 T C -0.002 174.451 174.700 -0.411 0.000 0.963 38 T CA -0.279 61.704 62.100 -0.195 0.000 1.019 38 T CB 0.314 69.149 68.868 -0.055 0.000 0.923 38 T HN 0.414 nan 8.240 nan 0.000 0.468 39 I N 0.704 121.006 120.570 -0.447 0.000 2.892 39 I HA 0.670 4.843 4.170 0.004 0.000 0.306 39 I C -0.751 175.255 176.117 -0.185 0.000 1.078 39 I CA -1.103 59.933 61.300 -0.440 0.000 1.032 39 I CB 2.373 39.931 38.000 -0.737 0.000 1.229 39 I HN 0.367 nan 8.210 nan 0.000 0.435 40 N N 3.297 121.920 118.700 -0.128 0.000 2.392 40 N HA 0.445 5.187 4.740 0.004 0.000 0.283 40 N C -1.747 173.737 175.510 -0.042 0.000 1.003 40 N CA -0.302 52.727 53.050 -0.035 0.000 0.892 40 N CB 2.354 40.831 38.487 -0.015 0.000 1.193 40 N HN 0.563 nan 8.380 nan 0.000 0.487 41 V N 3.279 123.199 119.914 0.009 0.000 2.384 41 V HA 0.226 4.348 4.120 0.004 0.000 0.287 41 V C 0.201 176.344 176.094 0.082 0.000 1.020 41 V CA -0.835 61.464 62.300 -0.001 0.000 0.850 41 V CB 1.215 32.973 31.823 -0.109 0.000 0.987 41 V HN 0.625 nan 8.190 nan 0.000 0.436 42 E N 5.922 126.160 120.200 0.063 0.000 2.452 42 E HA 0.078 4.431 4.350 0.004 0.000 0.261 42 E C -2.329 174.332 176.600 0.102 0.000 0.987 42 E CA -1.208 55.234 56.400 0.070 0.000 0.926 42 E CB 0.311 30.041 29.700 0.051 0.000 0.934 42 E HN 0.469 nan 8.360 nan 0.000 0.452 43 P HA -0.064 nan 4.420 nan 0.000 0.266 43 P C 0.631 177.992 177.300 0.101 0.000 1.193 43 P CA 0.921 64.084 63.100 0.104 0.000 0.770 43 P CB 0.532 32.276 31.700 0.073 0.000 0.836 44 G N 1.100 109.971 108.800 0.118 0.000 2.179 44 G HA2 -0.253 3.709 3.960 0.004 0.000 0.260 44 G HA3 -0.253 3.709 3.960 0.004 0.000 0.260 44 G C 0.348 175.315 174.900 0.112 0.000 0.977 44 G CA 0.351 45.515 45.100 0.106 0.000 0.641 44 G HN 0.841 nan 8.290 nan 0.000 0.533 45 T N -0.572 114.061 114.554 0.132 0.000 2.908 45 T HA 0.373 4.725 4.350 0.004 0.000 0.301 45 T C 0.141 174.908 174.700 0.111 0.000 1.019 45 T CA 0.277 62.446 62.100 0.114 0.000 1.152 45 T CB 1.461 70.411 68.868 0.136 0.000 0.966 45 T HN 0.340 nan 8.240 nan 0.000 0.540 46 N N 1.595 120.333 118.700 0.064 0.000 2.399 46 N HA 0.432 5.175 4.740 0.004 0.000 0.295 46 N C 0.933 176.445 175.510 0.004 0.000 1.048 46 N CA 0.562 53.640 53.050 0.048 0.000 0.886 46 N CB 1.404 39.917 38.487 0.043 0.000 1.185 46 N HN 1.214 nan 8.380 nan 0.000 0.487 47 G N 1.891 110.673 108.800 -0.031 0.000 2.338 47 G HA2 -0.186 3.776 3.960 0.004 0.000 0.296 47 G HA3 -0.186 3.776 3.960 0.004 0.000 0.296 47 G C 0.407 175.223 174.900 -0.140 0.000 1.040 47 G CA 0.274 45.330 45.100 -0.074 0.000 1.004 47 G HN 0.766 nan 8.290 nan 0.000 0.509 48 G N -0.611 107.929 108.800 -0.434 0.000 2.420 48 G HA2 0.629 4.591 3.960 0.004 0.000 0.284 48 G HA3 0.629 4.591 3.960 0.004 0.000 0.284 48 G C -0.130 174.081 174.900 -1.148 0.000 1.177 48 G CA -0.565 44.068 45.100 -0.779 0.000 0.841 48 G HN 0.483 nan 8.290 nan 0.000 0.527 49 K N 0.950 121.079 120.400 -0.450 0.000 2.464 49 K HA 0.523 4.845 4.320 0.004 0.000 0.253 49 K C -1.114 175.722 176.600 0.394 0.000 0.933 49 K CA -0.648 55.578 56.287 -0.102 0.000 0.801 49 K CB 2.902 35.319 32.500 -0.138 0.000 1.271 49 K HN 0.338 nan 8.250 nan 0.000 0.430 50 I N 2.223 123.075 120.570 0.471 0.000 2.545 50 I HA 0.570 4.742 4.170 0.004 0.000 0.292 50 I C -1.207 175.247 176.117 0.561 0.000 1.040 50 I CA -0.676 60.882 61.300 0.429 0.000 1.068 50 I CB 1.331 39.448 38.000 0.194 0.000 1.251 50 I HN 0.783 nan 8.210 nan 0.000 0.424 51 W N 5.027 126.476 121.300 0.248 0.000 3.005 51 W HA 0.845 5.509 4.660 0.006 0.000 0.343 51 W C -1.843 174.814 176.519 0.231 0.000 1.243 51 W CA -0.982 56.513 57.345 0.250 0.000 1.186 51 W CB 0.822 30.349 29.460 0.111 0.000 1.453 51 W HN 0.535 nan 8.180 nan 0.000 0.575 52 A N 1.895 124.757 122.820 0.071 0.000 2.320 52 A HA 0.941 5.263 4.320 0.004 0.000 0.334 52 A C -0.823 176.756 177.584 -0.009 0.000 1.147 52 A CA -1.156 50.668 52.037 -0.355 0.000 0.820 52 A CB 1.179 19.446 19.000 -1.221 0.000 1.218 52 A HN 0.690 nan 8.150 nan 0.000 0.482 53 R N 0.091 120.613 120.500 0.037 0.000 2.637 53 R HA 0.661 5.003 4.340 0.004 0.000 0.291 53 R C -0.596 175.840 176.300 0.226 0.000 0.963 53 R CA -0.414 55.793 56.100 0.178 0.000 0.901 53 R CB 2.185 32.617 30.300 0.220 0.000 1.160 53 R HN 0.856 nan 8.270 nan 0.000 0.457 54 T N -1.677 112.965 114.554 0.147 0.000 2.912 54 T HA 0.284 4.636 4.350 0.004 0.000 0.288 54 T C -0.579 174.137 174.700 0.026 0.000 1.030 54 T CA -0.905 61.286 62.100 0.153 0.000 1.020 54 T CB 1.309 70.202 68.868 0.042 0.000 1.056 54 T HN 0.589 nan 8.240 nan 0.000 0.480 55 D N 0.346 120.780 120.400 0.056 0.000 2.904 55 D HA -0.124 4.518 4.640 0.004 0.000 0.231 55 D C -0.039 176.025 176.300 -0.393 0.000 1.185 55 D CA 0.257 54.192 54.000 -0.109 0.000 0.783 55 D CB -1.694 39.050 40.800 -0.095 0.000 0.961 55 D HN 0.756 nan 8.370 nan 0.000 0.409 59 D N 0.276 120.773 120.400 0.161 0.000 2.440 59 D HA 0.184 4.826 4.640 0.004 0.000 0.269 59 D C 0.697 177.046 176.300 0.082 0.000 1.249 59 D CA -0.114 53.937 54.000 0.086 0.000 1.055 59 D CB 0.576 41.407 40.800 0.052 0.000 1.104 59 D HN 0.412 nan 8.370 nan 0.000 0.561 60 D N -0.964 119.466 120.400 0.049 0.000 2.149 60 D HA -0.162 4.480 4.640 0.004 0.000 0.198 60 D C 1.980 178.293 176.300 0.022 0.000 0.990 60 D CA 2.034 56.054 54.000 0.033 0.000 0.839 60 D CB -0.341 40.472 40.800 0.022 0.000 0.948 60 D HN 0.510 nan 8.370 nan 0.000 0.460 61 S N -0.755 114.958 115.700 0.023 0.000 2.481 61 S HA 0.102 4.574 4.470 0.004 0.000 0.231 61 S C 1.728 176.326 174.600 -0.003 0.000 0.996 61 S CA 1.085 59.291 58.200 0.010 0.000 0.942 61 S CB 0.249 63.457 63.200 0.013 0.000 0.768 61 S HN 0.337 nan 8.310 nan 0.000 0.520 62 G N -0.122 108.684 108.800 0.010 0.000 2.134 62 G HA2 -0.162 3.801 3.960 0.004 0.000 0.209 62 G HA3 -0.162 3.801 3.960 0.004 0.000 0.209 62 G C -0.037 174.852 174.900 -0.019 0.000 0.993 62 G CA -0.005 45.062 45.100 -0.055 0.000 0.669 62 G HN 0.611 nan 8.290 nan 0.000 0.519 63 S N -0.443 115.323 115.700 0.110 0.000 2.509 63 S HA 0.919 5.392 4.470 0.004 0.000 0.297 63 S C 0.747 175.522 174.600 0.292 0.000 1.118 63 S CA 0.539 58.842 58.200 0.171 0.000 1.074 63 S CB 1.979 65.227 63.200 0.080 0.000 1.038 63 S HN 1.759 nan 8.310 nan 0.000 0.498 64 G N 1.255 110.224 108.800 0.283 0.000 2.552 64 G HA2 0.490 4.452 3.960 0.004 0.000 0.137 64 G HA3 0.490 4.452 3.960 0.004 0.000 0.137 64 G C -1.743 173.076 174.900 -0.134 0.000 1.135 64 G CA -0.284 44.810 45.100 -0.010 0.000 1.047 64 G HN 0.742 nan 8.290 nan 0.000 0.501 65 I N -1.060 119.226 120.570 -0.474 0.000 2.947 65 I HA 0.573 4.745 4.170 0.004 0.000 0.301 65 I C -1.418 174.395 176.117 -0.507 0.000 1.453 65 I CA -0.704 60.397 61.300 -0.332 0.000 0.984 65 I CB 1.901 39.778 38.000 -0.205 0.000 1.333 65 I HN 0.798 nan 8.210 nan 0.000 0.475 66 c N 3.723 122.149 118.600 -0.291 0.000 2.994 66 c HA 0.442 5.015 4.570 0.004 0.000 0.304 66 c C 1.035 175.042 174.090 -0.139 0.000 1.273 66 c CA -0.780 55.385 56.329 -0.274 0.000 1.537 66 c CB 2.249 44.661 42.510 -0.164 0.000 2.001 66 c HN 0.806 nan 8.230 nan 0.000 0.471 67 K N 0.244 120.574 120.400 -0.117 0.000 2.305 67 K HA 0.054 4.377 4.320 0.004 0.000 0.199 67 K C 0.584 177.170 176.600 -0.023 0.000 1.047 67 K CA 0.984 57.230 56.287 -0.068 0.000 0.976 67 K CB 0.111 32.569 32.500 -0.070 0.000 0.765 67 K HN 0.911 nan 8.250 nan 0.000 0.474 68 T N -3.947 110.611 114.554 0.006 0.000 2.933 68 T HA 0.465 4.817 4.350 0.004 0.000 0.305 68 T C 0.590 175.366 174.700 0.125 0.000 1.092 68 T CA -0.198 61.931 62.100 0.048 0.000 1.008 68 T CB 1.958 70.852 68.868 0.043 0.000 1.102 68 T HN 0.222 nan 8.240 nan 0.000 0.469 69 G N 1.890 110.779 108.800 0.148 0.000 2.187 69 G HA2 -0.246 3.717 3.960 0.004 0.000 0.261 69 G HA3 -0.246 3.717 3.960 0.004 0.000 0.261 69 G C -0.139 175.000 174.900 0.399 0.000 1.000 69 G CA 0.414 45.704 45.100 0.316 0.000 0.718 69 G HN 1.249 nan 8.290 nan 0.000 0.519 70 D N -0.081 120.444 120.400 0.209 0.000 2.455 70 D HA 0.360 5.002 4.640 0.004 0.000 0.241 70 D C 1.168 177.603 176.300 0.224 0.000 1.138 70 D CA 0.649 54.763 54.000 0.190 0.000 0.877 70 D CB 0.204 41.054 40.800 0.083 0.000 1.187 70 D HN 0.738 nan 8.370 nan 0.000 0.451 71 c N 2.960 121.711 118.600 0.252 0.000 2.439 71 c HA 0.813 5.385 4.570 0.004 0.000 0.298 71 c C 1.193 175.368 174.090 0.142 0.000 1.094 71 c CA -0.264 56.205 56.329 0.232 0.000 1.609 71 c CB -0.358 42.355 42.510 0.339 0.000 1.723 71 c HN 0.842 nan 8.230 nan 0.000 0.423 72 G N 1.718 110.578 108.800 0.100 0.000 2.258 72 G HA2 0.186 4.149 3.960 0.004 0.000 0.274 72 G HA3 0.186 4.149 3.960 0.004 0.000 0.274 72 G C 1.240 176.186 174.900 0.076 0.000 1.021 72 G CA 0.815 45.956 45.100 0.067 0.000 0.798 72 G HN 2.739 nan 8.290 nan 0.000 0.507 73 G N -1.867 106.999 108.800 0.109 0.000 2.168 73 G HA2 -0.239 3.723 3.960 0.004 0.000 0.257 73 G HA3 -0.239 3.723 3.960 0.004 0.000 0.257 73 G C 0.350 175.383 174.900 0.220 0.000 0.997 73 G CA 0.782 45.972 45.100 0.149 0.000 0.708 73 G HN 1.374 nan 8.290 nan 0.000 0.520 74 L N -0.523 120.780 121.223 0.133 0.000 2.322 74 L HA 0.527 4.869 4.340 0.004 0.000 0.279 74 L C 1.676 178.370 176.870 -0.294 0.000 1.036 74 L CA -1.123 53.702 54.840 -0.026 0.000 0.807 74 L CB 1.337 43.377 42.059 -0.032 0.000 1.226 74 L HN 0.091 nan 8.230 nan 0.000 0.433 75 L N 2.631 123.404 121.223 -0.749 0.000 2.027 75 L HA -0.004 4.339 4.340 0.004 0.000 0.206 75 L C 1.135 177.729 176.870 -0.461 0.000 1.074 75 L CA 1.641 55.785 54.840 -1.161 0.000 0.745 75 L CB -0.215 41.223 42.059 -1.035 0.000 0.898 75 L HN 0.477 nan 8.230 nan 0.000 0.433 76 R N 0.198 120.532 120.500 -0.278 0.000 2.391 76 R HA 0.247 4.590 4.340 0.004 0.000 0.310 76 R C -0.465 175.797 176.300 -0.064 0.000 1.174 76 R CA -0.593 55.429 56.100 -0.131 0.000 1.118 76 R CB -0.159 30.089 30.300 -0.088 0.000 1.134 76 R HN 0.251 nan 8.270 nan 0.000 0.524 77 c N 2.576 121.155 118.600 -0.034 0.000 2.642 77 c HA 0.028 4.601 4.570 0.004 0.000 0.420 77 c C 1.615 175.735 174.090 0.050 0.000 1.349 77 c CA 0.027 56.382 56.329 0.043 0.000 1.821 77 c CB 0.033 42.604 42.510 0.103 0.000 2.637 77 c HN 0.811 nan 8.230 nan 0.000 0.605 78 K N 1.039 121.464 120.400 0.042 0.000 2.380 78 K HA 0.136 4.458 4.320 0.004 0.000 0.200 78 K C 0.825 177.391 176.600 -0.055 0.000 1.201 78 K CA -0.018 56.264 56.287 -0.007 0.000 0.916 78 K CB 0.144 32.630 32.500 -0.023 0.000 1.187 78 K HN 0.505 nan 8.250 nan 0.000 0.498 79 R N 0.590 121.077 120.500 -0.021 0.000 2.608 79 R HA 0.314 4.656 4.340 0.004 0.000 0.255 79 R C 0.154 176.474 176.300 0.034 0.000 1.086 79 R CA -0.578 55.456 56.100 -0.110 0.000 1.125 79 R CB 0.011 30.287 30.300 -0.040 0.000 1.193 79 R HN -0.128 nan 8.270 nan 0.000 0.553 80 F N -0.489 119.483 119.950 0.038 0.000 2.399 80 F HA 0.343 4.872 4.527 0.004 0.000 0.313 80 F C 1.599 177.309 175.800 -0.150 0.000 1.202 80 F CA -0.256 57.653 58.000 -0.151 0.000 1.192 80 F CB 0.079 38.904 39.000 -0.291 0.000 1.256 80 F HN 0.484 nan 8.300 nan 0.000 0.558 81 G N 0.380 108.967 108.800 -0.355 0.000 2.448 81 G HA2 0.389 4.352 3.960 0.004 0.000 0.285 81 G HA3 0.389 4.352 3.960 0.004 0.000 0.285 81 G C -0.735 174.050 174.900 -0.193 0.000 1.176 81 G CA -0.859 44.164 45.100 -0.128 0.000 0.852 81 G HN 0.624 nan 8.290 nan 0.000 0.530 82 R N 2.288 122.773 120.500 -0.025 0.000 2.267 82 R HA 0.262 4.604 4.340 0.004 0.000 0.319 82 R C -2.349 173.923 176.300 -0.048 0.000 1.067 82 R CA -1.240 54.845 56.100 -0.025 0.000 0.936 82 R CB 0.636 30.950 30.300 0.023 0.000 1.006 82 R HN 0.198 nan 8.270 nan 0.000 0.452 83 P HA 0.015 nan 4.420 nan 0.000 0.268 83 P C -2.490 174.799 177.300 -0.018 0.000 1.208 83 P CA -0.757 62.307 63.100 -0.059 0.000 0.777 83 P CB 0.271 31.933 31.700 -0.062 0.000 0.875 84 P HA 0.163 nan 4.420 nan 0.000 0.284 84 P C -1.029 176.272 177.300 0.003 0.000 1.253 84 P CA -0.051 63.062 63.100 0.020 0.000 0.800 84 P CB 0.675 32.427 31.700 0.087 0.000 0.961 85 T N -1.855 112.679 114.554 -0.033 0.000 3.335 85 T HA 0.243 4.595 4.350 0.004 0.000 0.321 85 T C -0.301 174.374 174.700 -0.041 0.000 0.960 85 T CA -0.603 61.468 62.100 -0.048 0.000 1.034 85 T CB -0.324 68.429 68.868 -0.193 0.000 1.040 85 T HN 0.196 nan 8.240 nan 0.000 0.454 86 T N 4.958 119.493 114.554 -0.032 0.000 2.867 86 T HA 0.363 4.715 4.350 0.004 0.000 0.297 86 T C 0.222 174.979 174.700 0.096 0.000 0.989 86 T CA -0.203 61.910 62.100 0.022 0.000 1.159 86 T CB -0.026 68.784 68.868 -0.098 0.000 0.928 86 T HN 0.543 nan 8.240 nan 0.000 0.538 87 L N 2.478 123.749 121.223 0.079 0.000 2.322 87 L HA 0.645 4.987 4.340 0.004 0.000 0.281 87 L C 0.334 177.282 176.870 0.130 0.000 1.014 87 L CA -1.148 53.735 54.840 0.072 0.000 0.815 87 L CB 1.426 43.431 42.059 -0.090 0.000 1.247 87 L HN 0.668 nan 8.230 nan 0.000 0.421 88 A N 3.599 126.506 122.820 0.144 0.000 2.280 88 A HA 0.538 4.861 4.320 0.004 0.000 0.320 88 A C -0.358 177.348 177.584 0.204 0.000 1.366 88 A CA -0.499 51.583 52.037 0.075 0.000 0.938 88 A CB 0.146 18.991 19.000 -0.258 0.000 1.157 88 A HN 0.753 nan 8.150 nan 0.000 0.536 89 E N 1.528 121.921 120.200 0.321 0.000 2.191 89 E HA 0.702 5.055 4.350 0.004 0.000 0.274 89 E C -1.251 175.638 176.600 0.482 0.000 0.948 89 E CA -0.479 56.033 56.400 0.185 0.000 0.802 89 E CB 1.942 31.640 29.700 -0.004 0.000 1.137 89 E HN 0.640 nan 8.360 nan 0.000 0.397 90 F N -1.937 118.121 119.950 0.181 0.000 2.688 90 F HA 0.538 5.067 4.527 0.003 0.000 0.308 90 F C -1.083 174.811 175.800 0.156 0.000 1.117 90 F CA -0.963 57.157 58.000 0.200 0.000 0.976 90 F CB 1.412 40.587 39.000 0.292 0.000 1.291 90 F HN 0.130 nan 8.300 nan 0.000 0.439 91 S N 3.208 119.107 115.700 0.332 0.000 2.707 91 S HA 0.705 5.178 4.470 0.004 0.000 0.303 91 S C -0.879 173.915 174.600 0.324 0.000 1.132 91 S CA -0.657 57.698 58.200 0.258 0.000 1.046 91 S CB 1.074 64.396 63.200 0.204 0.000 1.004 91 S HN 0.634 nan 8.310 nan 0.000 0.483 92 L N 3.024 124.432 121.223 0.308 0.000 2.325 92 L HA 0.529 4.872 4.340 0.004 0.000 0.279 92 L C 0.378 177.356 176.870 0.179 0.000 1.054 92 L CA -0.866 54.131 54.840 0.263 0.000 0.804 92 L CB 0.358 42.605 42.059 0.312 0.000 1.200 92 L HN 0.675 nan 8.230 nan 0.000 0.436 93 N N 1.473 120.249 118.700 0.126 0.000 2.738 93 N HA -0.162 4.581 4.740 0.004 0.000 0.249 93 N C -0.289 175.285 175.510 0.107 0.000 1.047 93 N CA 0.564 53.667 53.050 0.089 0.000 0.707 93 N CB -0.637 37.901 38.487 0.085 0.000 0.937 93 N HN 0.646 nan 8.380 nan 0.000 0.545 97 K N 0.348 120.723 120.400 -0.043 0.000 2.346 97 K HA 0.750 5.073 4.320 0.004 0.000 0.238 97 K C -1.688 174.755 176.600 -0.261 0.000 1.039 97 K CA -0.607 55.561 56.287 -0.199 0.000 0.861 97 K CB 1.621 33.904 32.500 -0.363 0.000 1.278 97 K HN -0.014 nan 8.250 nan 0.000 0.460 98 D N -0.194 119.970 120.400 -0.394 0.000 2.481 98 D HA 0.397 5.039 4.640 0.004 0.000 0.244 98 D C -1.341 174.664 176.300 -0.492 0.000 1.057 98 D CA -0.161 53.706 54.000 -0.221 0.000 0.848 98 D CB 0.922 41.741 40.800 0.031 0.000 1.388 98 D HN 0.229 nan 8.370 nan 0.000 0.475 99 Y N 1.123 121.492 120.300 0.115 0.000 2.373 99 Y HA 0.507 5.059 4.550 0.004 0.000 0.336 99 Y C -0.032 175.916 175.900 0.080 0.000 0.979 99 Y CA -1.016 57.133 58.100 0.082 0.000 1.080 99 Y CB 1.284 39.793 38.460 0.081 0.000 1.190 99 Y HN 0.252 nan 8.280 nan 0.000 0.446 100 I N 0.079 120.732 120.570 0.137 0.000 3.042 100 I HA 0.989 5.161 4.170 0.004 0.000 0.310 100 I C -1.550 174.646 176.117 0.131 0.000 1.117 100 I CA -0.924 60.404 61.300 0.047 0.000 1.003 100 I CB 2.903 40.554 38.000 -0.582 0.000 1.228 100 I HN 0.622 nan 8.210 nan 0.000 0.443 101 D N 2.366 122.933 120.400 0.277 0.000 2.755 101 D HA 0.483 5.125 4.640 0.004 0.000 0.277 101 D C -1.620 174.932 176.300 0.420 0.000 1.261 101 D CA -0.558 53.640 54.000 0.330 0.000 0.759 101 D CB 1.244 42.293 40.800 0.416 0.000 1.279 101 D HN 0.662 nan 8.370 nan 0.000 0.420 102 I N 0.551 121.347 120.570 0.377 0.000 2.474 102 I HA 0.569 4.742 4.170 0.004 0.000 0.294 102 I C -0.646 175.656 176.117 0.310 0.000 1.005 102 I CA -0.773 60.724 61.300 0.327 0.000 1.113 102 I CB 1.881 40.065 38.000 0.306 0.000 1.289 102 I HN 0.453 nan 8.210 nan 0.000 0.436 103 S N 4.028 119.849 115.700 0.201 0.000 2.526 103 S HA 0.447 4.920 4.470 0.004 0.000 0.293 103 S C -0.210 174.448 174.600 0.098 0.000 1.092 103 S CA -0.600 57.689 58.200 0.147 0.000 0.980 103 S CB 1.294 64.469 63.200 -0.041 0.000 1.048 103 S HN 0.716 nan 8.310 nan 0.000 0.483 104 N N 3.223 121.969 118.700 0.076 0.000 2.187 104 N HA 0.315 5.057 4.740 0.004 0.000 0.212 104 N C 1.124 176.489 175.510 -0.242 0.000 1.152 104 N CA 0.017 53.042 53.050 -0.040 0.000 0.872 104 N CB 0.174 38.663 38.487 0.002 0.000 1.025 104 N HN 0.588 nan 8.380 nan 0.000 0.514 105 I N 0.766 121.261 120.570 -0.124 0.000 2.423 105 I HA -0.225 3.948 4.170 0.004 0.000 0.254 105 I C 1.279 177.298 176.117 -0.164 0.000 1.151 105 I CA 1.233 62.456 61.300 -0.127 0.000 1.421 105 I CB 0.058 38.002 38.000 -0.093 0.000 1.079 105 I HN 0.061 nan 8.210 nan 0.000 0.431 106 K N 1.235 121.532 120.400 -0.171 0.000 2.498 106 K HA 0.345 4.667 4.320 0.004 0.000 0.207 106 K C 0.399 176.925 176.600 -0.122 0.000 1.033 106 K CA 0.300 56.494 56.287 -0.155 0.000 1.138 106 K CB 0.446 32.829 32.500 -0.195 0.000 0.860 106 K HN 0.360 nan 8.250 nan 0.000 0.490 107 G N 1.382 110.080 108.800 -0.170 0.000 2.710 107 G HA2 -0.244 3.718 3.960 0.004 0.000 0.668 107 G HA3 -0.244 3.718 3.960 0.004 0.000 0.668 107 G C -1.251 173.749 174.900 0.166 0.000 1.320 107 G CA -0.834 44.249 45.100 -0.028 0.000 0.860 107 G HN 0.189 nan 8.290 nan 0.000 0.538 108 F N 1.744 121.816 119.950 0.204 0.000 2.556 108 F HA 0.673 5.202 4.527 0.005 0.000 0.314 108 F C 0.831 176.746 175.800 0.191 0.000 1.106 108 F CA -0.183 57.959 58.000 0.235 0.000 0.911 108 F CB 1.865 41.093 39.000 0.379 0.000 1.190 108 F HN 0.695 nan 8.300 nan 0.000 0.448 109 N N 2.938 121.418 118.700 -0.367 0.000 2.324 109 N HA 0.162 4.904 4.740 0.004 0.000 0.235 109 N C -1.321 173.982 175.510 -0.346 0.000 1.162 109 N CA 0.257 53.205 53.050 -0.171 0.000 0.834 109 N CB 1.184 39.639 38.487 -0.054 0.000 1.354 109 N HN 0.254 nan 8.380 nan 0.000 0.471 110 V N 2.528 122.005 119.914 -0.728 0.000 2.808 110 V HA 0.505 4.627 4.120 0.004 0.000 0.308 110 V C -2.576 173.251 176.094 -0.445 0.000 1.099 110 V CA -1.610 60.463 62.300 -0.380 0.000 0.920 110 V CB 2.951 34.697 31.823 -0.128 0.000 1.014 110 V HN 0.023 nan 8.190 nan 0.000 0.425 111 P HA 0.238 nan 4.420 nan 0.000 0.269 111 P C -0.831 176.648 177.300 0.298 0.000 1.215 111 P CA -0.111 63.229 63.100 0.399 0.000 0.780 111 P CB 1.004 32.958 31.700 0.424 0.000 0.898 112 M N 1.910 121.693 119.600 0.305 0.000 2.414 112 M HA 0.340 4.822 4.480 0.004 0.000 0.287 112 M C -2.124 174.296 176.300 0.199 0.000 1.181 112 M CA -0.674 54.775 55.300 0.249 0.000 0.933 112 M CB 2.599 35.361 32.600 0.271 0.000 1.732 112 M HN 0.242 nan 8.290 nan 0.000 0.486 113 N N 3.107 121.889 118.700 0.137 0.000 2.284 113 N HA 0.506 5.248 4.740 0.004 0.000 0.300 113 N C -2.390 173.239 175.510 0.198 0.000 1.047 113 N CA -0.191 52.950 53.050 0.151 0.000 0.821 113 N CB 1.974 40.523 38.487 0.103 0.000 1.337 113 N HN 0.634 nan 8.380 nan 0.000 0.482 114 F N 2.434 122.410 119.950 0.042 0.000 2.577 114 F HA 0.498 5.028 4.527 0.005 0.000 0.344 114 F C -1.188 174.637 175.800 0.042 0.000 1.145 114 F CA -0.935 57.084 58.000 0.031 0.000 0.996 114 F CB 0.586 39.621 39.000 0.058 0.000 1.248 114 F HN 0.230 nan 8.300 nan 0.000 0.447 115 S N 7.078 122.944 115.700 0.277 0.000 2.549 115 S HA 0.605 5.077 4.470 0.004 0.000 0.280 115 S C -2.892 171.764 174.600 0.093 0.000 1.109 115 S CA -1.252 56.997 58.200 0.081 0.000 0.905 115 S CB 2.955 66.184 63.200 0.048 0.000 1.081 115 S HN 0.403 nan 8.310 nan 0.000 0.477 116 P HA 0.189 nan 4.420 nan 0.000 0.275 116 P C 0.270 177.436 177.300 -0.224 0.000 1.227 116 P CA -0.264 62.692 63.100 -0.240 0.000 0.781 116 P CB 0.617 32.147 31.700 -0.282 0.000 0.906 117 T N -2.052 112.319 114.554 -0.305 0.000 3.145 117 T HA 0.158 4.510 4.350 0.004 0.000 0.255 117 T C 0.659 175.233 174.700 -0.210 0.000 1.039 117 T CA -0.064 61.913 62.100 -0.204 0.000 0.928 117 T CB -0.717 68.043 68.868 -0.179 0.000 1.029 117 T HN 0.541 nan 8.240 nan 0.000 0.554 118 T N -0.324 114.069 114.554 -0.268 0.000 2.926 118 T HA 0.649 5.001 4.350 0.004 0.000 0.289 118 T C -0.075 174.515 174.700 -0.183 0.000 1.054 118 T CA -1.344 60.625 62.100 -0.220 0.000 1.015 118 T CB 2.206 70.918 68.868 -0.260 0.000 1.167 118 T HN 0.537 nan 8.240 nan 0.000 0.526 119 R N -0.440 119.977 120.500 -0.138 0.000 2.583 119 R HA 0.604 4.947 4.340 0.004 0.000 0.268 119 R C 0.942 177.178 176.300 -0.107 0.000 1.101 119 R CA 0.090 56.126 56.100 -0.108 0.000 1.180 119 R CB -0.211 30.040 30.300 -0.081 0.000 1.128 119 R HN 1.348 nan 8.270 nan 0.000 0.568 120 G N -0.903 107.847 108.800 -0.083 0.000 2.201 120 G HA2 -0.248 3.715 3.960 0.004 0.000 0.212 120 G HA3 -0.248 3.715 3.960 0.004 0.000 0.212 120 G C 0.011 174.872 174.900 -0.066 0.000 0.994 120 G CA -0.165 44.891 45.100 -0.073 0.000 0.644 120 G HN 1.154 nan 8.290 nan 0.000 0.508 121 c N -1.365 117.193 118.600 -0.069 0.000 3.254 121 c HA 0.938 5.511 4.570 0.004 0.000 0.374 121 c C -0.194 173.865 174.090 -0.051 0.000 1.710 121 c CA -0.350 55.947 56.329 -0.054 0.000 1.149 121 c CB 1.138 43.617 42.510 -0.053 0.000 2.019 121 c HN 1.306 nan 8.230 nan 0.000 0.427 122 R N 1.124 121.600 120.500 -0.041 0.000 2.912 122 R HA 0.824 5.166 4.340 0.004 0.000 0.262 122 R C -0.073 176.202 176.300 -0.041 0.000 1.057 122 R CA 0.084 56.163 56.100 -0.035 0.000 0.981 122 R CB 1.343 31.630 30.300 -0.022 0.000 1.201 122 R HN 1.362 nan 8.270 nan 0.000 0.484 123 G N -0.023 108.760 108.800 -0.028 0.000 2.552 123 G HA2 0.572 4.535 3.960 0.004 0.000 0.318 123 G HA3 0.572 4.535 3.960 0.004 0.000 0.318 123 G C -0.610 174.293 174.900 0.004 0.000 1.240 123 G CA -0.498 44.585 45.100 -0.029 0.000 1.002 123 G HN 0.652 nan 8.290 nan 0.000 0.493 124 V N -2.430 117.508 119.914 0.040 0.000 3.078 124 V HA 0.983 5.105 4.120 0.004 0.000 0.311 124 V C -0.550 175.627 176.094 0.138 0.000 1.138 124 V CA -1.173 61.175 62.300 0.080 0.000 1.007 124 V CB 1.722 33.600 31.823 0.092 0.000 1.045 124 V HN 1.309 nan 8.190 nan 0.000 0.432 125 R N 1.031 121.609 120.500 0.131 0.000 2.734 125 R HA 0.835 5.178 4.340 0.004 0.000 0.271 125 R C -1.816 174.581 176.300 0.163 0.000 1.021 125 R CA -0.465 55.731 56.100 0.159 0.000 0.893 125 R CB 1.556 31.935 30.300 0.131 0.000 1.244 125 R HN 1.138 nan 8.270 nan 0.000 0.464 126 c N 2.336 121.062 118.600 0.210 0.000 3.078 126 c HA 0.761 5.333 4.570 0.004 0.000 0.320 126 c C 0.214 174.484 174.090 0.300 0.000 1.039 126 c CA 0.298 56.768 56.329 0.234 0.000 1.386 126 c CB 0.332 43.029 42.510 0.312 0.000 1.836 126 c HN 0.923 nan 8.230 nan 0.000 0.514 127 A N 3.258 126.200 122.820 0.203 0.000 2.431 127 A HA 0.714 5.036 4.320 0.004 0.000 0.239 127 A C 1.225 178.901 177.584 0.153 0.000 1.230 127 A CA 0.733 52.900 52.037 0.217 0.000 0.928 127 A CB -0.123 18.971 19.000 0.157 0.000 1.006 127 A HN 1.400 nan 8.150 nan 0.000 0.520 128 A N 0.310 123.160 122.820 0.050 0.000 2.475 128 A HA 0.312 4.635 4.320 0.004 0.000 0.239 128 A C 0.148 177.689 177.584 -0.072 0.000 1.087 128 A CA 0.320 52.335 52.037 -0.037 0.000 0.779 128 A CB -0.022 18.903 19.000 -0.125 0.000 1.036 128 A HN 0.216 nan 8.150 nan 0.000 0.506 129 D N 1.147 121.517 120.400 -0.050 0.000 2.608 129 D HA 0.236 4.878 4.640 0.004 0.000 0.224 129 D C 0.912 177.145 176.300 -0.112 0.000 1.123 129 D CA 0.039 54.034 54.000 -0.009 0.000 1.030 129 D CB -0.607 40.220 40.800 0.044 0.000 1.093 129 D HN 0.412 nan 8.370 nan 0.000 0.497 130 I N 1.009 121.335 120.570 -0.407 0.000 2.315 130 I HA -0.237 3.935 4.170 0.004 0.000 0.248 130 I C 2.121 178.229 176.117 -0.016 0.000 1.117 130 I CA 0.460 61.520 61.300 -0.400 0.000 1.404 130 I CB 0.194 37.570 38.000 -1.039 0.000 1.071 130 I HN 0.209 nan 8.210 nan 0.000 0.419 131 V N 0.839 120.822 119.914 0.115 0.000 2.407 131 V HA -0.201 3.921 4.120 0.004 0.000 0.248 131 V C 2.505 178.663 176.094 0.108 0.000 1.055 131 V CA 2.112 64.536 62.300 0.206 0.000 1.049 131 V CB -1.277 30.716 31.823 0.282 0.000 0.662 131 V HN 0.572 nan 8.190 nan 0.000 0.455 132 G N -1.470 107.383 108.800 0.089 0.000 2.448 132 G HA2 -0.147 3.815 3.960 0.004 0.000 0.218 132 G HA3 -0.147 3.815 3.960 0.004 0.000 0.218 132 G C 1.449 176.374 174.900 0.041 0.000 1.135 132 G CA 0.197 45.332 45.100 0.057 0.000 0.784 132 G HN 0.456 nan 8.290 nan 0.000 0.543 133 Q N -0.533 119.308 119.800 0.068 0.000 2.408 133 Q HA 0.074 4.416 4.340 0.004 0.000 0.205 133 Q C 1.028 177.022 176.000 -0.010 0.000 0.919 133 Q CA -0.300 55.561 55.803 0.096 0.000 0.932 133 Q CB -0.176 28.684 28.738 0.203 0.000 1.058 133 Q HN 0.372 nan 8.270 nan 0.000 0.517 134 c N 3.758 122.324 118.600 -0.057 0.000 2.334 134 c HA -0.017 4.555 4.570 0.004 0.000 0.395 134 c C -1.871 171.960 174.090 -0.433 0.000 1.507 134 c CA -1.090 55.031 56.329 -0.347 0.000 1.494 134 c CB -0.204 42.236 42.510 -0.117 0.000 2.509 134 c HN 0.181 nan 8.230 nan 0.000 0.599 135 P HA 0.138 nan 4.420 nan 0.000 0.267 135 P C 0.365 177.531 177.300 -0.223 0.000 1.200 135 P CA 0.651 63.495 63.100 -0.428 0.000 0.772 135 P CB 0.509 31.924 31.700 -0.475 0.000 0.855 136 A N 4.375 127.112 122.820 -0.139 0.000 1.903 136 A HA -0.283 4.039 4.320 0.004 0.000 0.219 136 A C 1.711 179.259 177.584 -0.061 0.000 1.191 136 A CA 1.831 53.820 52.037 -0.080 0.000 0.638 136 A CB -1.043 17.927 19.000 -0.051 0.000 0.823 136 A HN 0.568 nan 8.150 nan 0.000 0.451 137 K N -0.697 119.680 120.400 -0.038 0.000 2.439 137 K HA 0.116 4.439 4.320 0.004 0.000 0.197 137 K C 1.387 177.960 176.600 -0.046 0.000 1.041 137 K CA 0.728 57.014 56.287 -0.001 0.000 0.970 137 K CB -0.160 32.421 32.500 0.134 0.000 0.773 137 K HN 0.518 nan 8.250 nan 0.000 0.479 138 L N 0.480 121.665 121.223 -0.065 0.000 2.463 138 L HA 0.067 4.409 4.340 0.004 0.000 0.219 138 L C 0.304 177.155 176.870 -0.032 0.000 1.088 138 L CA -0.000 54.812 54.840 -0.047 0.000 0.849 138 L CB 0.019 42.059 42.059 -0.032 0.000 1.012 138 L HN -0.002 nan 8.230 nan 0.000 0.468 139 K N 1.949 122.319 120.400 -0.050 0.000 2.511 139 K HA 0.155 4.477 4.320 0.004 0.000 0.280 139 K C 0.103 176.693 176.600 -0.017 0.000 1.008 139 K CA -0.141 56.132 56.287 -0.023 0.000 1.050 139 K CB 0.587 33.067 32.500 -0.034 0.000 0.889 139 K HN 0.068 nan 8.250 nan 0.000 0.484 140 A N 5.485 128.308 122.820 0.005 0.000 2.260 140 A HA 0.314 4.636 4.320 0.004 0.000 0.314 140 A C -1.783 175.794 177.584 -0.011 0.000 1.257 140 A CA -1.713 50.320 52.037 -0.007 0.000 0.871 140 A CB 0.722 19.728 19.000 0.009 0.000 1.166 140 A HN 0.488 nan 8.150 nan 0.000 0.522 141 P HA -0.208 nan 4.420 nan 0.000 0.218 141 P C 1.616 178.901 177.300 -0.024 0.000 1.154 141 P CA 2.136 65.222 63.100 -0.025 0.000 0.872 141 P CB 0.256 31.939 31.700 -0.030 0.000 0.790 142 G N -1.888 106.897 108.800 -0.025 0.000 2.625 142 G HA2 0.295 4.258 3.960 0.004 0.000 0.214 142 G HA3 0.295 4.258 3.960 0.004 0.000 0.214 142 G C 0.624 175.509 174.900 -0.026 0.000 1.132 142 G CA 0.527 45.609 45.100 -0.030 0.000 0.782 142 G HN 0.658 nan 8.290 nan 0.000 0.538 143 G N -2.415 106.379 108.800 -0.011 0.000 2.539 143 G HA2 0.537 4.499 3.960 0.004 0.000 0.686 143 G HA3 0.537 4.499 3.960 0.004 0.000 0.686 143 G C 0.221 175.140 174.900 0.032 0.000 1.258 143 G CA 0.007 45.107 45.100 -0.001 0.000 0.846 143 G HN 2.120 nan 8.290 nan 0.000 0.647 144 G N -1.718 107.126 108.800 0.072 0.000 2.710 144 G HA2 0.318 4.281 3.960 0.004 0.000 0.668 144 G HA3 0.318 4.281 3.960 0.004 0.000 0.668 144 G C 0.169 175.173 174.900 0.173 0.000 1.320 144 G CA 0.566 45.751 45.100 0.141 0.000 0.860 144 G HN 2.510 nan 8.290 nan 0.000 0.538 145 c N 1.632 120.395 118.600 0.272 0.000 2.381 145 c HA 0.661 5.234 4.570 0.004 0.000 0.328 145 c C 0.155 174.440 174.090 0.325 0.000 1.190 145 c CA -1.283 55.215 56.329 0.281 0.000 1.369 145 c CB -0.212 42.517 42.510 0.366 0.000 2.029 145 c HN 0.742 nan 8.230 nan 0.000 0.448 146 N N 3.850 122.670 118.700 0.200 0.000 2.525 146 N HA 0.185 4.927 4.740 0.004 0.000 0.271 146 N C -0.161 175.474 175.510 0.208 0.000 1.194 146 N CA 0.234 53.367 53.050 0.139 0.000 0.964 146 N CB 0.994 39.497 38.487 0.028 0.000 1.126 146 N HN 0.786 nan 8.380 nan 0.000 0.452 147 D N -0.444 119.984 120.400 0.047 0.000 2.344 147 D HA 0.102 4.744 4.640 0.004 0.000 0.244 147 D C 0.493 176.803 176.300 0.015 0.000 1.134 147 D CA -0.510 53.459 54.000 -0.053 0.000 0.930 147 D CB 0.955 41.657 40.800 -0.162 0.000 1.175 147 D HN 0.409 nan 8.370 nan 0.000 0.437 148 A N 1.080 123.895 122.820 -0.009 0.000 2.066 148 A HA -0.110 4.213 4.320 0.004 0.000 0.218 148 A C 2.284 179.857 177.584 -0.019 0.000 1.157 148 A CA 1.017 52.974 52.037 -0.132 0.000 0.670 148 A CB -0.906 17.675 19.000 -0.699 0.000 0.804 148 A HN 0.770 nan 8.150 nan 0.000 0.453 149 c N -1.134 117.506 118.600 0.067 0.000 2.457 149 c HA -0.041 4.532 4.570 0.004 0.000 0.278 149 c C 2.764 176.908 174.090 0.091 0.000 1.309 149 c CA 1.876 58.307 56.329 0.171 0.000 1.735 149 c CB -1.396 41.198 42.510 0.140 0.000 1.992 149 c HN 0.549 nan 8.230 nan 0.000 0.493 150 T N 0.470 115.034 114.554 0.016 0.000 2.821 150 T HA -0.085 4.268 4.350 0.004 0.000 0.267 150 T C 1.764 176.420 174.700 -0.072 0.000 1.046 150 T CA 1.852 63.938 62.100 -0.023 0.000 1.139 150 T CB -0.123 68.721 68.868 -0.039 0.000 0.871 150 T HN 0.460 nan 8.240 nan 0.000 0.454 151 V N -0.053 119.775 119.914 -0.143 0.000 2.535 151 V HA 0.086 4.208 4.120 0.004 0.000 0.246 151 V C 1.644 177.433 176.094 -0.507 0.000 1.045 151 V CA 1.311 63.379 62.300 -0.387 0.000 1.058 151 V CB -0.394 31.052 31.823 -0.629 0.000 0.689 151 V HN 0.417 nan 8.190 nan 0.000 0.461 152 F N -1.258 118.725 119.950 0.054 0.000 2.717 152 F HA 0.290 4.820 4.527 0.004 0.000 0.297 152 F C 1.230 177.110 175.800 0.134 0.000 1.113 152 F CA -0.345 57.730 58.000 0.125 0.000 1.319 152 F CB 0.087 39.240 39.000 0.254 0.000 1.097 152 F HN -0.035 nan 8.300 nan 0.000 0.595 153 Q N 1.254 121.209 119.800 0.260 0.000 2.457 153 Q HA -0.188 4.154 4.340 0.004 0.000 0.283 153 Q C 0.192 176.296 176.000 0.175 0.000 1.234 153 Q CA 1.231 57.138 55.803 0.174 0.000 0.877 153 Q CB -2.530 26.269 28.738 0.102 0.000 1.250 153 Q HN 0.523 nan 8.270 nan 0.000 0.481 154 T N -5.150 109.543 114.554 0.231 0.000 2.902 154 T HA 0.507 4.860 4.350 0.004 0.000 0.283 154 T C 1.159 175.881 174.700 0.037 0.000 1.009 154 T CA 0.041 62.194 62.100 0.088 0.000 1.051 154 T CB 2.099 70.945 68.868 -0.036 0.000 0.999 154 T HN 0.043 nan 8.240 nan 0.000 0.474 155 S N 0.387 116.082 115.700 -0.008 0.000 2.387 155 S HA -0.194 4.278 4.470 0.004 0.000 0.230 155 S C 1.858 176.441 174.600 -0.028 0.000 1.035 155 S CA 1.973 60.169 58.200 -0.008 0.000 1.014 155 S CB -0.624 62.564 63.200 -0.020 0.000 0.836 155 S HN 0.890 nan 8.310 nan 0.000 0.466 156 E N -0.108 120.017 120.200 -0.124 0.000 2.031 156 E HA -0.113 4.239 4.350 0.004 0.000 0.193 156 E C 1.712 178.266 176.600 -0.078 0.000 0.994 156 E CA 1.696 57.992 56.400 -0.173 0.000 0.800 156 E CB -0.462 29.021 29.700 -0.362 0.000 0.752 156 E HN 0.689 nan 8.360 nan 0.000 0.447 157 Y N -0.630 119.695 120.300 0.042 0.000 2.242 157 Y HA -0.102 4.451 4.550 0.004 0.000 0.291 157 Y C 2.444 178.394 175.900 0.083 0.000 1.137 157 Y CA 0.735 58.877 58.100 0.070 0.000 1.181 157 Y CB -0.618 37.908 38.460 0.109 0.000 0.989 157 Y HN 0.203 nan 8.280 nan 0.000 0.527 158 c N -2.329 116.397 118.600 0.211 0.000 2.618 158 c HA 0.177 4.750 4.570 0.004 0.000 0.264 158 c C 1.512 175.663 174.090 0.102 0.000 1.334 158 c CA -0.563 55.847 56.329 0.136 0.000 1.731 158 c CB -1.599 40.973 42.510 0.104 0.000 1.852 158 c HN 0.703 nan 8.230 nan 0.000 0.566 159 c N 2.226 120.889 118.600 0.105 0.000 4.167 159 c HA -0.208 4.364 4.570 0.004 0.000 0.302 159 c C 1.798 175.921 174.090 0.055 0.000 1.384 159 c CA 0.977 57.360 56.329 0.090 0.000 2.041 159 c CB -2.715 39.873 42.510 0.130 0.000 1.303 159 c HN 0.791 nan 8.230 nan 0.000 0.718 160 T N 0.366 114.945 114.554 0.041 0.000 2.684 160 T HA -0.207 4.145 4.350 0.004 0.000 0.267 160 T C 1.602 176.314 174.700 0.020 0.000 1.036 160 T CA 2.419 64.535 62.100 0.028 0.000 1.148 160 T CB -0.263 68.619 68.868 0.023 0.000 0.863 160 T HN 0.991 nan 8.240 nan 0.000 0.436 161 T N -0.829 113.736 114.554 0.018 0.000 3.272 161 T HA 0.407 4.760 4.350 0.004 0.000 0.250 161 T C 1.635 176.346 174.700 0.019 0.000 1.082 161 T CA 0.501 62.610 62.100 0.014 0.000 0.968 161 T CB -0.536 68.338 68.868 0.009 0.000 1.015 161 T HN 0.549 nan 8.240 nan 0.000 0.563 162 G N 1.484 110.300 108.800 0.026 0.000 2.212 162 G HA2 -0.327 3.635 3.960 0.004 0.000 0.267 162 G HA3 -0.327 3.635 3.960 0.004 0.000 0.267 162 G C -0.028 174.895 174.900 0.039 0.000 1.002 162 G CA 0.653 45.771 45.100 0.030 0.000 0.729 162 G HN 0.817 nan 8.290 nan 0.000 0.517 163 K N 0.068 120.493 120.400 0.040 0.000 2.575 163 K HA 0.567 4.889 4.320 0.004 0.000 0.236 163 K C 0.018 176.646 176.600 0.047 0.000 0.976 163 K CA -0.300 56.012 56.287 0.041 0.000 0.985 163 K CB 0.345 32.859 32.500 0.022 0.000 1.198 163 K HN 0.754 nan 8.250 nan 0.000 0.464 164 c N -0.004 118.646 118.600 0.083 0.000 3.285 164 c HA 0.943 5.516 4.570 0.004 0.000 0.325 164 c C 0.036 174.195 174.090 0.115 0.000 1.304 164 c CA -0.673 55.703 56.329 0.078 0.000 1.319 164 c CB 0.874 43.449 42.510 0.107 0.000 1.640 164 c HN 0.800 nan 8.230 nan 0.000 0.477 165 G N 0.627 109.424 108.800 -0.005 0.000 2.685 165 G HA2 0.881 4.844 3.960 0.004 0.000 0.298 165 G HA3 0.881 4.844 3.960 0.004 0.000 0.298 165 G C -2.937 171.706 174.900 -0.429 0.000 1.277 165 G CA -1.357 43.696 45.100 -0.078 0.000 0.986 165 G HN 0.847 nan 8.290 nan 0.000 0.487 166 P HA 0.227 nan 4.420 nan 0.000 0.270 166 P C -0.061 177.072 177.300 -0.279 0.000 1.227 166 P CA 0.264 62.965 63.100 -0.665 0.000 0.788 166 P CB 0.978 32.514 31.700 -0.273 0.000 0.926 167 T N -2.936 111.530 114.554 -0.146 0.000 2.838 167 T HA 0.379 4.731 4.350 0.004 0.000 0.292 167 T C 0.092 174.830 174.700 0.064 0.000 1.113 167 T CA -0.850 61.262 62.100 0.020 0.000 1.008 167 T CB 1.166 70.161 68.868 0.213 0.000 1.259 167 T HN 0.205 nan 8.240 nan 0.000 0.520 171 R N 0.197 120.813 120.500 0.193 0.000 2.148 171 R HA 0.141 4.484 4.340 0.004 0.000 0.227 171 R C 1.962 178.335 176.300 0.121 0.000 1.103 171 R CA 1.579 57.760 56.100 0.135 0.000 0.983 171 R CB -0.443 29.909 30.300 0.086 0.000 0.874 171 R HN 0.553 nan 8.270 nan 0.000 0.451 172 F N 0.824 120.783 119.950 0.014 0.000 2.084 172 F HA -0.165 4.364 4.527 0.004 0.000 0.296 172 F C 1.628 177.338 175.800 -0.150 0.000 1.111 172 F CA 1.371 59.294 58.000 -0.128 0.000 1.224 172 F CB -0.472 38.359 39.000 -0.280 0.000 0.991 172 F HN -0.189 nan 8.300 nan 0.000 0.471 173 F N 0.791 120.638 119.950 -0.172 0.000 2.171 173 F HA -0.133 4.397 4.527 0.004 0.000 0.300 173 F C 2.387 178.076 175.800 -0.184 0.000 1.090 173 F CA 1.713 59.565 58.000 -0.247 0.000 1.293 173 F CB -0.844 38.190 39.000 0.057 0.000 1.013 173 F HN -0.042 nan 8.300 nan 0.000 0.486 174 K N 0.718 121.181 120.400 0.105 0.000 2.097 174 K HA -0.119 4.203 4.320 0.004 0.000 0.205 174 K C 2.182 178.762 176.600 -0.034 0.000 1.050 174 K CA 1.035 57.360 56.287 0.063 0.000 0.938 174 K CB -0.236 32.329 32.500 0.108 0.000 0.718 174 K HN 0.074 nan 8.250 nan 0.000 0.442 175 R N -0.093 120.348 120.500 -0.099 0.000 2.073 175 R HA -0.041 4.301 4.340 0.004 0.000 0.234 175 R C 1.977 178.175 176.300 -0.171 0.000 1.134 175 R CA 1.553 57.581 56.100 -0.121 0.000 0.952 175 R CB -0.222 30.001 30.300 -0.127 0.000 0.850 175 R HN 0.212 nan 8.270 nan 0.000 0.433 176 L N -0.762 120.274 121.223 -0.311 0.000 2.270 176 L HA 0.010 4.353 4.340 0.004 0.000 0.210 176 L C 0.404 177.174 176.870 -0.166 0.000 1.104 176 L CA 0.182 54.846 54.840 -0.293 0.000 0.804 176 L CB 0.493 42.243 42.059 -0.516 0.000 0.937 176 L HN 0.249 nan 8.230 nan 0.000 0.450 177 c N -0.291 118.242 118.600 -0.110 0.000 3.164 177 c HA 0.262 4.835 4.570 0.004 0.000 0.250 177 c C -1.214 172.886 174.090 0.016 0.000 1.151 177 c CA -0.937 55.385 56.329 -0.013 0.000 1.449 177 c CB 0.669 43.209 42.510 0.049 0.000 1.825 177 c HN 0.119 nan 8.230 nan 0.000 0.478 178 P HA -0.130 nan 4.420 nan 0.000 0.216 178 P C 0.750 178.045 177.300 -0.008 0.000 1.150 178 P CA 1.596 64.694 63.100 -0.004 0.000 0.843 178 P CB 0.170 31.864 31.700 -0.009 0.000 0.787 179 D N -1.014 119.393 120.400 0.011 0.000 2.352 179 D HA 0.251 4.893 4.640 0.004 0.000 0.236 179 D C 0.440 176.762 176.300 0.038 0.000 1.148 179 D CA 0.310 54.315 54.000 0.009 0.000 0.844 179 D CB 0.035 40.854 40.800 0.032 0.000 0.933 179 D HN 0.121 nan 8.370 nan 0.000 0.507 180 A N 0.114 122.965 122.820 0.052 0.000 2.414 180 A HA 0.519 4.842 4.320 0.004 0.000 0.306 180 A C -0.645 177.007 177.584 0.112 0.000 1.054 180 A CA -0.692 51.428 52.037 0.139 0.000 0.724 180 A CB 1.020 20.142 19.000 0.203 0.000 1.267 180 A HN -0.068 nan 8.150 nan 0.000 0.418 181 F N 1.683 121.655 119.950 0.037 0.000 2.608 181 F HA 0.132 4.662 4.527 0.004 0.000 0.380 181 F C 1.843 177.661 175.800 0.030 0.000 1.083 181 F CA 1.403 59.401 58.000 -0.004 0.000 1.266 181 F CB 0.874 39.843 39.000 -0.051 0.000 1.076 181 F HN 0.639 nan 8.300 nan 0.000 0.574 182 S N 2.321 118.158 115.700 0.227 0.000 2.502 182 S HA 0.196 4.668 4.470 0.004 0.000 0.215 182 S C -0.518 174.285 174.600 0.339 0.000 1.009 182 S CA 0.021 58.381 58.200 0.267 0.000 0.908 182 S CB -0.247 63.156 63.200 0.337 0.000 0.801 182 S HN 0.634 nan 8.310 nan 0.000 0.505 183 Y N -3.028 117.358 120.300 0.142 0.000 2.620 183 Y HA 0.587 5.139 4.550 0.004 0.000 0.331 183 Y C 0.446 176.435 175.900 0.149 0.000 1.173 183 Y CA -1.656 56.513 58.100 0.116 0.000 1.076 183 Y CB 0.457 38.990 38.460 0.122 0.000 1.336 183 Y HN -0.237 nan 8.280 nan 0.000 0.459 184 V N 1.451 121.391 119.914 0.044 0.000 2.280 184 V HA -0.335 3.787 4.120 0.004 0.000 0.258 184 V C 1.492 177.486 176.094 -0.167 0.000 1.081 184 V CA 2.629 64.898 62.300 -0.051 0.000 1.070 184 V CB -0.606 31.234 31.823 0.028 0.000 0.666 184 V HN 0.745 nan 8.190 nan 0.000 0.450 185 L N 0.057 121.070 121.223 -0.351 0.000 2.728 185 L HA 0.329 4.672 4.340 0.004 0.000 0.235 185 L C 0.444 176.897 176.870 -0.694 0.000 1.197 185 L CA -0.126 54.526 54.840 -0.313 0.000 0.992 185 L CB -0.847 41.249 42.059 0.061 0.000 1.263 185 L HN 0.283 nan 8.230 nan 0.000 0.484 186 D N 1.095 120.810 120.400 -1.141 0.000 2.400 186 D HA -0.070 4.572 4.640 0.004 0.000 0.238 186 D C 0.443 176.560 176.300 -0.304 0.000 1.157 186 D CA -0.026 53.510 54.000 -0.773 0.000 0.889 186 D CB 0.844 41.353 40.800 -0.484 0.000 1.199 186 D HN 0.020 nan 8.370 nan 0.000 0.436 187 K N 3.263 123.553 120.400 -0.183 0.000 2.453 187 K HA 0.073 4.395 4.320 0.004 0.000 0.280 187 K C -2.233 174.188 176.600 -0.299 0.000 1.045 187 K CA -0.938 55.258 56.287 -0.152 0.000 1.059 187 K CB 0.159 32.605 32.500 -0.091 0.000 0.901 187 K HN 0.191 nan 8.250 nan 0.000 0.475 188 P HA -0.101 nan 4.420 nan 0.000 0.263 188 P C -0.382 176.682 177.300 -0.394 0.000 1.168 188 P CA 0.382 63.317 63.100 -0.276 0.000 0.759 188 P CB 0.619 32.306 31.700 -0.021 0.000 0.782 189 T N 0.972 115.150 114.554 -0.627 0.000 3.275 189 T HA 0.121 4.474 4.350 0.004 0.000 0.298 189 T C 0.156 174.821 174.700 -0.060 0.000 0.988 189 T CA 0.027 61.914 62.100 -0.355 0.000 0.936 189 T CB -0.208 68.371 68.868 -0.482 0.000 1.159 189 T HN 0.270 nan 8.240 nan 0.000 0.519 190 T N 1.720 116.330 114.554 0.093 0.000 2.926 190 T HA 0.412 4.764 4.350 0.004 0.000 0.307 190 T C -0.098 174.687 174.700 0.140 0.000 1.059 190 T CA -0.093 62.139 62.100 0.221 0.000 1.122 190 T CB 1.231 70.254 68.868 0.260 0.000 0.972 190 T HN 0.015 nan 8.240 nan 0.000 0.545 191 V N 2.950 122.943 119.914 0.131 0.000 2.513 191 V HA 0.377 4.500 4.120 0.004 0.000 0.299 191 V C 0.390 176.542 176.094 0.097 0.000 1.035 191 V CA -0.760 61.585 62.300 0.075 0.000 0.889 191 V CB 2.125 33.947 31.823 -0.000 0.000 0.988 191 V HN 0.956 nan 8.190 nan 0.000 0.440 192 T N 3.903 118.497 114.554 0.067 0.000 2.767 192 T HA 0.479 4.832 4.350 0.004 0.000 0.288 192 T C -0.344 174.309 174.700 -0.078 0.000 0.963 192 T CA -0.142 61.944 62.100 -0.023 0.000 1.019 192 T CB 0.571 69.459 68.868 0.033 0.000 0.923 192 T HN 0.751 nan 8.240 nan 0.000 0.468 193 c N 4.576 123.092 118.600 -0.139 0.000 2.848 193 c HA 0.625 5.197 4.570 0.004 0.000 0.317 193 c C -2.345 171.673 174.090 -0.120 0.000 1.260 193 c CA -1.823 54.450 56.329 -0.092 0.000 1.656 193 c CB 1.754 44.255 42.510 -0.014 0.000 2.174 193 c HN 0.589 nan 8.230 nan 0.000 0.479 194 P HA 0.198 nan 4.420 nan 0.000 0.269 194 P C 0.028 177.278 177.300 -0.084 0.000 1.209 194 P CA 0.549 63.593 63.100 -0.093 0.000 0.776 194 P CB 0.321 31.967 31.700 -0.091 0.000 0.876 195 G N 1.067 109.828 108.800 -0.066 0.000 2.484 195 G HA2 0.173 4.135 3.960 0.004 0.000 0.235 195 G HA3 0.173 4.135 3.960 0.004 0.000 0.235 195 G C 0.103 174.985 174.900 -0.029 0.000 1.282 195 G CA -0.065 45.015 45.100 -0.034 0.000 0.857 195 G HN 0.549 nan 8.290 nan 0.000 0.571 196 S N -0.474 115.230 115.700 0.007 0.000 3.641 196 S HA -0.184 4.288 4.470 0.004 0.000 0.346 196 S C 0.967 175.514 174.600 -0.089 0.000 1.074 196 S CA 0.767 58.965 58.200 -0.004 0.000 1.026 196 S CB -1.528 61.668 63.200 -0.008 0.000 0.908 196 S HN 0.927 nan 8.310 nan 0.000 0.479 197 S N 1.758 117.359 115.700 -0.164 0.000 2.632 197 S HA 0.464 4.937 4.470 0.004 0.000 0.267 197 S C 0.526 174.758 174.600 -0.614 0.000 1.276 197 S CA -0.801 57.149 58.200 -0.416 0.000 0.998 197 S CB 0.518 63.356 63.200 -0.604 0.000 0.953 197 S HN 0.480 nan 8.310 nan 0.000 0.547 198 N N -0.018 118.256 118.700 -0.710 0.000 2.443 198 N HA 0.569 5.311 4.740 0.004 0.000 0.293 198 N C -1.441 173.457 175.510 -1.019 0.000 1.159 198 N CA -0.243 52.414 53.050 -0.655 0.000 0.904 198 N CB 0.928 39.206 38.487 -0.348 0.000 1.214 198 N HN 0.515 nan 8.380 nan 0.000 0.513 199 Y N -0.630 119.280 120.300 -0.650 0.000 2.609 199 Y HA 0.479 5.031 4.550 0.003 0.000 0.342 199 Y C 0.082 175.787 175.900 -0.325 0.000 1.058 199 Y CA -1.017 56.762 58.100 -0.536 0.000 1.055 199 Y CB 1.976 40.007 38.460 -0.714 0.000 1.292 199 Y HN 0.259 nan 8.280 nan 0.000 0.476 200 R N 1.104 121.642 120.500 0.063 0.000 2.532 200 R HA 0.775 5.117 4.340 0.004 0.000 0.297 200 R C -2.362 173.978 176.300 0.066 0.000 0.984 200 R CA -0.616 55.498 56.100 0.024 0.000 0.884 200 R CB 1.532 31.825 30.300 -0.012 0.000 1.182 200 R HN 0.582 nan 8.270 nan 0.000 0.442 201 V N 4.146 124.014 119.914 -0.076 0.000 2.334 201 V HA 0.340 4.462 4.120 0.004 0.000 0.281 201 V C -0.423 175.442 176.094 -0.382 0.000 1.016 201 V CA -0.425 61.734 62.300 -0.236 0.000 0.832 201 V CB 1.741 33.318 31.823 -0.410 0.000 0.999 201 V HN 0.817 nan 8.190 nan 0.000 0.439 202 T N 6.000 120.392 114.554 -0.270 0.000 2.758 202 T HA 0.597 4.949 4.350 0.004 0.000 0.285 202 T C -0.470 174.110 174.700 -0.200 0.000 0.981 202 T CA -0.196 61.762 62.100 -0.237 0.000 0.965 202 T CB 0.533 69.363 68.868 -0.063 0.000 0.927 202 T HN 0.232 nan 8.240 nan 0.000 0.448 203 F N 0.968 120.933 119.950 0.025 0.000 2.396 203 F HA 0.348 4.877 4.527 0.003 0.000 0.343 203 F C 1.223 177.021 175.800 -0.003 0.000 1.104 203 F CA -1.458 56.551 58.000 0.016 0.000 1.161 203 F CB 0.108 39.102 39.000 -0.008 0.000 1.146 203 F HN 0.686 nan 8.300 nan 0.000 0.522 204 c N 3.402 122.137 118.600 0.224 0.000 4.067 204 c HA -0.143 4.429 4.570 0.004 0.000 0.305 204 c C -0.637 173.513 174.090 0.100 0.000 1.305 204 c CA -0.524 55.888 56.329 0.137 0.000 2.111 204 c CB -2.309 40.225 42.510 0.042 0.000 1.339 204 c HN 0.718 nan 8.230 nan 0.000 0.668 205 P HA -0.135 nan 4.420 nan 0.000 0.215 205 P C 1.088 178.426 177.300 0.064 0.000 1.153 205 P CA 2.669 65.814 63.100 0.075 0.000 0.853 205 P CB -0.220 31.530 31.700 0.084 0.000 0.788 206 T N -3.112 111.488 114.554 0.077 0.000 3.327 206 T HA 0.631 4.983 4.350 0.004 0.000 0.241 206 T C 0.437 175.172 174.700 0.058 0.000 0.907 206 T CA -0.554 61.583 62.100 0.062 0.000 0.931 206 T CB -0.624 68.283 68.868 0.066 0.000 1.112 206 T HN 0.112 nan 8.240 nan 0.000 0.589 207 A N 0.000 122.850 122.820 0.051 0.000 2.254 207 A HA 0.000 4.322 4.320 0.004 0.000 0.244 207 A CA 0.000 52.061 52.037 0.040 0.000 0.836 207 A CB 0.000 19.022 19.000 0.037 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486