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 3fq3_1_F DATA FIRST_RESID 2 DATA SEQUENCE NIDAISIGSN PPEDVNVIIE VPVGGQPIKY EMDKKAGALI VDRFLYTPMT DATA SEQUENCE YPGNYGFVPH TLSEDGDPID VLVCNTRPLI PGCVINVRPI GVLVMEDNSG DATA SEQUENCE KDEKIIAVPS PHLTRRYEKI HDYTDMPEIT LKQIAHFFEH YKDLEPGKWV DATA SEQUENCE KIGDWGDEDY ARKFIVEAIE RAK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.537 175.510 0.044 0.000 1.280 2 N CA 0.000 53.069 53.050 0.031 0.000 0.885 2 N CB 0.000 38.503 38.487 0.027 0.000 1.341 3 I N 1.268 121.872 120.570 0.057 0.000 2.493 3 I HA -0.090 4.080 4.170 0.000 0.000 0.254 3 I C 0.808 177.037 176.117 0.186 0.000 1.160 3 I CA 1.100 62.440 61.300 0.065 0.000 1.445 3 I CB 0.325 38.349 38.000 0.041 0.000 1.086 3 I HN 0.472 nan 8.210 nan 0.000 0.433 4 D N 1.024 121.545 120.400 0.201 0.000 2.350 4 D HA -0.052 4.588 4.640 0.000 0.000 0.216 4 D C 1.765 178.126 176.300 0.102 0.000 0.968 4 D CA 1.032 55.154 54.000 0.204 0.000 0.894 4 D CB 0.258 41.114 40.800 0.093 0.000 0.909 4 D HN 0.465 nan 8.370 nan 0.000 0.520 5 A N 0.171 123.045 122.820 0.089 0.000 2.308 5 A HA 0.181 4.501 4.320 0.000 0.000 0.217 5 A C 0.910 178.530 177.584 0.061 0.000 1.216 5 A CA -0.199 51.868 52.037 0.050 0.000 0.864 5 A CB 0.089 19.105 19.000 0.028 0.000 0.902 5 A HN 0.058 nan 8.150 nan 0.000 0.499 6 I N 1.752 122.390 120.570 0.114 0.000 2.321 6 I HA 0.196 4.366 4.170 0.000 0.000 0.291 6 I C 0.736 176.954 176.117 0.168 0.000 0.998 6 I CA -0.380 60.972 61.300 0.087 0.000 1.227 6 I CB 1.713 39.724 38.000 0.019 0.000 1.368 6 I HN 0.271 nan 8.210 nan 0.000 0.466 7 S N 5.804 121.558 115.700 0.091 0.000 2.645 7 S HA 0.403 4.873 4.470 0.000 0.000 0.266 7 S C 1.124 175.795 174.600 0.119 0.000 1.258 7 S CA -0.611 57.646 58.200 0.096 0.000 0.990 7 S CB 1.130 64.346 63.200 0.027 0.000 0.967 7 S HN 0.559 nan 8.310 nan 0.000 0.556 8 I N 1.229 121.875 120.570 0.127 0.000 2.394 8 I HA 0.178 4.348 4.170 0.000 0.000 0.251 8 I C 1.475 177.616 176.117 0.039 0.000 1.136 8 I CA 1.221 62.577 61.300 0.093 0.000 1.425 8 I CB -0.789 37.261 38.000 0.083 0.000 1.079 8 I HN 0.956 nan 8.210 nan 0.000 0.425 9 G N -1.443 107.375 108.800 0.029 0.000 2.321 9 G HA2 0.109 4.069 3.960 0.000 0.000 0.298 9 G HA3 0.109 4.069 3.960 0.000 0.000 0.298 9 G C -0.023 174.881 174.900 0.006 0.000 1.385 9 G CA -0.056 45.054 45.100 0.017 0.000 0.856 9 G HN -0.135 nan 8.290 nan 0.000 0.584 10 S N -0.496 115.203 115.700 -0.003 0.000 2.362 10 S HA 0.010 4.481 4.470 0.000 0.000 0.221 10 S C 1.122 175.715 174.600 -0.011 0.000 1.032 10 S CA 1.524 59.713 58.200 -0.017 0.000 0.973 10 S CB -0.071 63.104 63.200 -0.042 0.000 0.849 10 S HN 0.677 nan 8.310 nan 0.000 0.465 11 N N 1.332 120.030 118.700 -0.002 0.000 2.733 11 N HA 0.301 5.041 4.740 0.000 0.000 0.271 11 N C -3.253 172.264 175.510 0.012 0.000 1.720 11 N CA -2.029 51.022 53.050 0.002 0.000 0.803 11 N CB 0.761 39.249 38.487 0.002 0.000 1.208 11 N HN 0.040 nan 8.380 nan 0.000 0.498 12 P HA 0.223 nan 4.420 nan 0.000 0.271 12 P C -2.143 175.166 177.300 0.016 0.000 1.216 12 P CA -0.899 62.212 63.100 0.018 0.000 0.776 12 P CB 0.610 32.320 31.700 0.016 0.000 0.881 13 P HA 0.114 nan 4.420 nan 0.000 0.261 13 P C 0.656 177.982 177.300 0.043 0.000 1.352 13 P CA 0.290 63.409 63.100 0.032 0.000 0.891 13 P CB 0.440 32.160 31.700 0.033 0.000 1.383 14 E N 1.161 121.385 120.200 0.041 0.000 2.150 14 E HA -0.048 4.302 4.350 0.000 0.000 0.193 14 E C 0.761 177.395 176.600 0.058 0.000 0.985 14 E CA 1.120 57.552 56.400 0.053 0.000 0.814 14 E CB -0.027 29.701 29.700 0.047 0.000 0.752 14 E HN 0.610 nan 8.360 nan 0.000 0.466 15 D N -0.715 119.713 120.400 0.047 0.000 2.732 15 D HA 0.350 4.990 4.640 0.000 0.000 0.229 15 D C -0.160 176.161 176.300 0.035 0.000 1.152 15 D CA -0.852 53.177 54.000 0.049 0.000 0.854 15 D CB 2.485 43.322 40.800 0.061 0.000 1.590 15 D HN -0.139 nan 8.370 nan 0.000 0.468 16 V N -1.339 118.591 119.914 0.027 0.000 3.007 16 V HA 0.600 4.720 4.120 0.000 0.000 0.311 16 V C -0.886 175.203 176.094 -0.008 0.000 1.120 16 V CA -1.040 61.268 62.300 0.012 0.000 0.980 16 V CB 1.879 33.709 31.823 0.012 0.000 1.033 16 V HN 0.544 nan 8.190 nan 0.000 0.429 17 N N 1.359 120.043 118.700 -0.026 0.000 2.455 17 N HA 0.616 5.356 4.740 0.000 0.000 0.280 17 N C -0.819 174.613 175.510 -0.130 0.000 1.055 17 N CA -0.162 52.850 53.050 -0.064 0.000 0.961 17 N CB 1.856 40.310 38.487 -0.054 0.000 1.121 17 N HN 0.682 nan 8.380 nan 0.000 0.476 18 V N 3.617 123.431 119.914 -0.166 0.000 2.448 18 V HA 0.416 4.536 4.120 0.000 0.000 0.295 18 V C 0.457 176.354 176.094 -0.329 0.000 1.025 18 V CA -0.762 61.387 62.300 -0.251 0.000 0.859 18 V CB 1.503 33.215 31.823 -0.184 0.000 0.988 18 V HN 0.480 nan 8.190 nan 0.000 0.431 19 I N 5.729 125.960 120.570 -0.565 0.000 2.337 19 I HA 0.251 4.421 4.170 0.000 0.000 0.291 19 I C -0.072 175.783 176.117 -0.436 0.000 1.046 19 I CA -0.268 60.690 61.300 -0.570 0.000 1.324 19 I CB 0.740 38.191 38.000 -0.915 0.000 1.409 19 I HN 0.359 nan 8.210 nan 0.000 0.494 20 I N 6.941 127.359 120.570 -0.253 0.000 2.496 20 I HA 0.063 4.233 4.170 0.000 0.000 0.285 20 I C 1.137 177.179 176.117 -0.126 0.000 1.080 20 I CA 0.535 61.732 61.300 -0.172 0.000 1.404 20 I CB 0.868 38.792 38.000 -0.126 0.000 1.403 20 I HN 0.731 nan 8.210 nan 0.000 0.539 21 E N 3.902 124.059 120.200 -0.072 0.000 2.228 21 E HA 0.170 4.520 4.350 0.000 0.000 0.197 21 E C -0.524 176.087 176.600 0.017 0.000 0.909 21 E CA 0.465 56.850 56.400 -0.025 0.000 0.911 21 E CB 0.775 30.576 29.700 0.168 0.000 0.887 21 E HN 0.401 nan 8.360 nan 0.000 0.481 22 V N 3.270 123.175 119.914 -0.015 0.000 2.686 22 V HA 0.308 4.428 4.120 0.000 0.000 0.306 22 V C -2.554 173.461 176.094 -0.132 0.000 1.065 22 V CA -2.022 60.230 62.300 -0.080 0.000 0.894 22 V CB 1.977 33.638 31.823 -0.270 0.000 1.004 22 V HN 0.037 nan 8.190 nan 0.000 0.424 23 P HA 0.216 nan 4.420 nan 0.000 0.276 23 P C -0.075 177.205 177.300 -0.033 0.000 1.252 23 P CA -0.212 62.860 63.100 -0.047 0.000 0.802 23 P CB 1.370 33.057 31.700 -0.022 0.000 1.035 24 V N 1.464 121.365 119.914 -0.022 0.000 2.694 24 V HA 0.221 4.341 4.120 0.000 0.000 0.306 24 V C 1.555 177.649 176.094 -0.001 0.000 1.054 24 V CA 2.122 64.416 62.300 -0.010 0.000 1.161 24 V CB -0.655 31.162 31.823 -0.011 0.000 0.916 24 V HN 1.039 nan 8.190 nan 0.000 0.490 25 G N 3.879 112.678 108.800 -0.001 0.000 2.179 25 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 25 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 25 G C 0.627 175.546 174.900 0.032 0.000 0.977 25 G CA 0.256 45.361 45.100 0.008 0.000 0.641 25 G HN 1.795 nan 8.290 nan 0.000 0.533 26 G N -0.254 108.583 108.800 0.062 0.000 2.432 26 G HA2 0.494 4.454 3.960 0.000 0.000 0.257 26 G HA3 0.494 4.454 3.960 0.000 0.000 0.257 26 G C 0.164 175.151 174.900 0.145 0.000 1.238 26 G CA 0.531 45.685 45.100 0.090 0.000 0.838 26 G HN 0.644 nan 8.290 nan 0.000 0.547 27 Q N 2.066 121.918 119.800 0.086 0.000 2.361 27 Q HA 0.143 4.483 4.340 0.000 0.000 0.276 27 Q C -2.005 174.081 176.000 0.143 0.000 1.022 27 Q CA -1.276 54.569 55.803 0.069 0.000 0.898 27 Q CB 0.860 29.578 28.738 -0.033 0.000 1.246 27 Q HN 0.256 nan 8.270 nan 0.000 0.410 28 P HA 0.184 nan 4.420 nan 0.000 0.276 28 P C -0.945 176.442 177.300 0.143 0.000 1.253 28 P CA 0.502 63.795 63.100 0.321 0.000 0.766 28 P CB 0.384 32.263 31.700 0.299 0.000 0.845 29 I N 3.250 123.923 120.570 0.171 0.000 2.545 29 I HA 0.351 4.521 4.170 0.000 0.000 0.292 29 I C 0.399 176.492 176.117 -0.040 0.000 1.040 29 I CA -0.997 60.283 61.300 -0.033 0.000 1.068 29 I CB 2.729 40.603 38.000 -0.210 0.000 1.251 29 I HN 0.084 nan 8.210 nan 0.000 0.424 30 K N 5.111 125.453 120.400 -0.095 0.000 2.138 30 K HA 0.623 4.943 4.320 0.000 0.000 0.263 30 K C -1.615 174.840 176.600 -0.242 0.000 0.965 30 K CA -0.599 55.681 56.287 -0.012 0.000 0.868 30 K CB 1.783 34.337 32.500 0.089 0.000 1.083 30 K HN 0.323 nan 8.250 nan 0.000 0.443 31 Y N 0.047 120.443 120.300 0.160 0.000 2.570 31 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 31 Y C 0.398 176.320 175.900 0.038 0.000 1.014 31 Y CA -0.860 57.299 58.100 0.098 0.000 1.063 31 Y CB 1.763 40.282 38.460 0.099 0.000 1.272 31 Y HN 0.639 nan 8.280 nan 0.000 0.477 32 E N 1.444 121.752 120.200 0.180 0.000 2.183 32 E HA 0.641 4.991 4.350 0.000 0.000 0.271 32 E C -1.209 175.391 176.600 0.001 0.000 0.919 32 E CA -1.149 55.271 56.400 0.034 0.000 0.781 32 E CB 1.826 31.530 29.700 0.007 0.000 1.140 32 E HN 0.617 nan 8.360 nan 0.000 0.402 33 M N 2.737 122.250 119.600 -0.144 0.000 2.162 33 M HA 0.219 4.699 4.480 0.000 0.000 0.356 33 M C -0.611 175.648 176.300 -0.069 0.000 1.303 33 M CA -0.793 54.436 55.300 -0.118 0.000 1.116 33 M CB 1.222 33.662 32.600 -0.265 0.000 1.632 33 M HN 0.529 nan 8.290 nan 0.000 0.469 34 D N 4.759 125.150 120.400 -0.014 0.000 2.411 34 D HA 0.241 4.881 4.640 0.000 0.000 0.225 34 D C 0.744 177.046 176.300 0.004 0.000 1.156 34 D CA 0.214 54.211 54.000 -0.005 0.000 0.874 34 D CB 1.080 41.886 40.800 0.011 0.000 1.034 34 D HN 0.822 nan 8.370 nan 0.000 0.502 35 K N 3.332 123.732 120.400 -0.001 0.000 2.103 35 K HA -0.212 4.108 4.320 0.000 0.000 0.207 35 K C 2.139 178.753 176.600 0.024 0.000 1.048 35 K CA 2.167 58.464 56.287 0.016 0.000 0.930 35 K CB -0.939 31.570 32.500 0.016 0.000 0.716 35 K HN 0.537 nan 8.250 nan 0.000 0.444 36 K N 0.133 120.543 120.400 0.017 0.000 2.116 36 K HA 0.489 4.809 4.320 0.000 0.000 0.203 36 K C 2.588 179.199 176.600 0.017 0.000 1.052 36 K CA 1.372 57.669 56.287 0.018 0.000 0.952 36 K CB -0.754 31.754 32.500 0.013 0.000 0.729 36 K HN 0.703 nan 8.250 nan 0.000 0.446 37 A N -0.446 122.383 122.820 0.016 0.000 2.016 37 A HA 0.415 4.735 4.320 0.000 0.000 0.217 37 A C 2.149 179.744 177.584 0.018 0.000 1.162 37 A CA 1.309 53.356 52.037 0.017 0.000 0.662 37 A CB -0.575 18.436 19.000 0.017 0.000 0.812 37 A HN 1.599 nan 8.150 nan 0.000 0.450 38 G N -1.760 107.053 108.800 0.022 0.000 2.246 38 G HA2 0.183 4.143 3.960 0.000 0.000 0.273 38 G HA3 0.183 4.143 3.960 0.000 0.000 0.273 38 G C 0.134 175.046 174.900 0.020 0.000 1.055 38 G CA 0.552 45.667 45.100 0.025 0.000 0.851 38 G HN 1.692 nan 8.290 nan 0.000 0.500 39 A N -0.533 122.299 122.820 0.020 0.000 2.435 39 A HA 0.832 5.152 4.320 0.000 0.000 0.304 39 A C 0.044 177.637 177.584 0.015 0.000 1.064 39 A CA -0.778 51.267 52.037 0.014 0.000 0.727 39 A CB 1.251 20.263 19.000 0.019 0.000 1.284 39 A HN 0.764 nan 8.150 nan 0.000 0.415 40 L N 2.657 123.872 121.223 -0.014 0.000 2.360 40 L HA 0.251 4.591 4.340 0.000 0.000 0.276 40 L C -0.584 176.351 176.870 0.108 0.000 1.121 40 L CA -0.205 54.619 54.840 -0.027 0.000 0.845 40 L CB 0.378 42.253 42.059 -0.308 0.000 1.143 40 L HN 0.454 nan 8.230 nan 0.000 0.452 41 I N 4.239 124.922 120.570 0.189 0.000 2.354 41 I HA 0.205 4.375 4.170 0.000 0.000 0.292 41 I C 0.305 176.597 176.117 0.293 0.000 0.989 41 I CA -0.698 60.720 61.300 0.195 0.000 1.188 41 I CB 1.584 39.644 38.000 0.101 0.000 1.342 41 I HN 0.155 nan 8.210 nan 0.000 0.457 42 V N 6.420 126.485 119.914 0.252 0.000 2.557 42 V HA -0.083 4.037 4.120 0.000 0.000 0.301 42 V C 1.043 177.150 176.094 0.022 0.000 1.026 42 V CA 0.663 63.028 62.300 0.109 0.000 1.137 42 V CB 0.543 32.432 31.823 0.111 0.000 0.917 42 V HN 0.815 nan 8.190 nan 0.000 0.484 43 D N 2.739 123.119 120.400 -0.033 0.000 2.470 43 D HA 0.186 4.826 4.640 0.000 0.000 0.238 43 D C 0.686 176.961 176.300 -0.042 0.000 1.054 43 D CA -0.003 53.984 54.000 -0.021 0.000 0.896 43 D CB 0.540 41.347 40.800 0.011 0.000 1.118 43 D HN 0.538 nan 8.370 nan 0.000 0.497 44 R N -0.326 120.152 120.500 -0.038 0.000 2.633 44 R HA 0.243 4.583 4.340 0.000 0.000 0.256 44 R C -2.125 174.250 176.300 0.126 0.000 1.131 44 R CA -0.497 55.603 56.100 0.001 0.000 0.994 44 R CB -0.164 30.134 30.300 -0.004 0.000 1.261 44 R HN -0.269 nan 8.270 nan 0.000 0.446 45 F N 4.883 124.785 119.950 -0.080 0.000 2.420 45 F HA 0.455 4.982 4.527 0.000 0.000 0.352 45 F C 0.162 175.855 175.800 -0.178 0.000 1.108 45 F CA -0.916 56.977 58.000 -0.178 0.000 1.162 45 F CB 0.875 39.748 39.000 -0.212 0.000 1.118 45 F HN 0.328 nan 8.300 nan 0.000 0.510 46 L N 4.083 125.256 121.223 -0.084 0.000 2.334 46 L HA 0.312 4.652 4.340 0.000 0.000 0.275 46 L C -0.227 176.501 176.870 -0.236 0.000 1.036 46 L CA -0.548 54.249 54.840 -0.073 0.000 0.807 46 L CB 1.421 43.425 42.059 -0.091 0.000 1.231 46 L HN 0.570 nan 8.230 nan 0.000 0.438 47 Y N -1.043 119.255 120.300 -0.003 0.000 2.500 47 Y HA 0.053 4.603 4.550 -0.000 0.000 0.246 47 Y C 1.289 177.183 175.900 -0.010 0.000 1.146 47 Y CA -0.605 57.497 58.100 0.003 0.000 1.230 47 Y CB 0.600 39.068 38.460 0.015 0.000 1.214 47 Y HN 0.579 nan 8.280 nan 0.000 0.526 48 T N 0.494 115.091 114.554 0.071 0.000 2.937 48 T HA 0.046 4.396 4.350 0.000 0.000 0.316 48 T C -2.238 172.484 174.700 0.037 0.000 1.079 48 T CA -1.386 60.734 62.100 0.033 0.000 1.131 48 T CB 0.894 69.749 68.868 -0.021 0.000 1.000 48 T HN 0.048 nan 8.240 nan 0.000 0.549 49 P HA 0.325 nan 4.420 nan 0.000 0.225 49 P C -0.838 176.493 177.300 0.051 0.000 1.813 49 P CA -0.162 62.963 63.100 0.042 0.000 1.013 49 P CB -0.221 31.501 31.700 0.036 0.000 1.961 50 M N 0.703 120.344 119.600 0.067 0.000 2.631 50 M HA 0.511 4.991 4.480 0.000 0.000 0.288 50 M C -0.259 176.135 176.300 0.157 0.000 1.260 50 M CA -0.436 54.938 55.300 0.123 0.000 0.842 50 M CB 3.054 35.724 32.600 0.116 0.000 1.743 50 M HN -0.049 nan 8.290 nan 0.000 0.461 51 T N -2.118 112.532 114.554 0.160 0.000 2.933 51 T HA 0.531 4.881 4.350 0.000 0.000 0.305 51 T C -1.069 173.481 174.700 -0.251 0.000 1.092 51 T CA -0.717 61.413 62.100 0.049 0.000 1.008 51 T CB 0.893 69.774 68.868 0.022 0.000 1.102 51 T HN 0.430 nan 8.240 nan 0.000 0.469 52 Y N 3.561 123.575 120.300 -0.477 0.000 2.721 52 Y HA 0.194 4.744 4.550 0.000 0.000 0.329 52 Y C -1.026 174.505 175.900 -0.615 0.000 1.211 52 Y CA -0.982 56.533 58.100 -0.976 0.000 1.512 52 Y CB 0.813 38.936 38.460 -0.561 0.000 1.249 52 Y HN 0.518 nan 8.280 nan 0.000 0.549 53 P HA 0.145 nan 4.420 nan 0.000 0.249 53 P C 0.225 177.482 177.300 -0.071 0.000 1.229 53 P CA 0.728 63.693 63.100 -0.225 0.000 0.788 53 P CB 0.644 32.228 31.700 -0.193 0.000 1.072 54 G N -0.463 108.315 108.800 -0.037 0.000 2.548 54 G HA2 0.207 4.167 3.960 0.000 0.000 0.301 54 G HA3 0.207 4.167 3.960 0.000 0.000 0.301 54 G C -1.494 173.423 174.900 0.029 0.000 1.349 54 G CA -0.610 44.501 45.100 0.018 0.000 0.792 54 G HN -0.151 nan 8.290 nan 0.000 0.481 55 N N -0.107 118.601 118.700 0.014 0.000 2.514 55 N HA 0.346 5.086 4.740 0.000 0.000 0.277 55 N C -1.567 173.973 175.510 0.050 0.000 1.126 55 N CA 0.138 53.185 53.050 -0.006 0.000 0.978 55 N CB 1.894 40.358 38.487 -0.038 0.000 1.106 55 N HN 0.452 nan 8.380 nan 0.000 0.461 56 Y N 0.622 120.822 120.300 -0.167 0.000 2.376 56 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 56 Y C 0.137 175.988 175.900 -0.080 0.000 0.965 56 Y CA -0.398 57.626 58.100 -0.126 0.000 1.078 56 Y CB 1.231 39.485 38.460 -0.343 0.000 1.193 56 Y HN 0.622 nan 8.280 nan 0.000 0.452 57 G N 3.732 112.189 108.800 -0.573 0.000 2.570 57 G HA2 0.483 4.443 3.960 0.000 0.000 0.310 57 G HA3 0.483 4.443 3.960 0.000 0.000 0.310 57 G C -2.001 172.702 174.900 -0.329 0.000 1.266 57 G CA -0.498 44.362 45.100 -0.400 0.000 0.825 57 G HN 0.806 nan 8.290 nan 0.000 0.483 58 F N -1.127 118.662 119.950 -0.268 0.000 2.613 58 F HA 0.818 5.345 4.527 -0.000 0.000 0.314 58 F C -1.006 174.715 175.800 -0.132 0.000 1.075 58 F CA -1.515 56.373 58.000 -0.187 0.000 0.945 58 F CB 1.860 40.773 39.000 -0.145 0.000 1.310 58 F HN 0.368 nan 8.300 nan 0.000 0.467 59 V N 3.843 123.781 119.914 0.040 0.000 2.350 59 V HA 0.403 4.523 4.120 0.000 0.000 0.276 59 V C -2.019 174.107 176.094 0.054 0.000 1.028 59 V CA -1.859 60.408 62.300 -0.055 0.000 0.860 59 V CB 0.934 32.755 31.823 -0.003 0.000 0.990 59 V HN 0.651 nan 8.190 nan 0.000 0.453 60 P HA 0.067 nan 4.420 nan 0.000 0.270 60 P C -0.080 177.069 177.300 -0.252 0.000 1.223 60 P CA 0.347 63.321 63.100 -0.210 0.000 0.785 60 P CB 0.228 31.610 31.700 -0.529 0.000 0.923 61 H N -2.516 116.601 119.070 0.078 0.000 2.862 61 H HA -0.112 4.444 4.556 0.000 0.000 0.290 61 H C 0.287 175.625 175.328 0.015 0.000 1.211 61 H CA 1.267 57.335 56.048 0.033 0.000 1.140 61 H CB -2.788 26.984 29.762 0.016 0.000 1.341 61 H HN 0.640 nan 8.280 nan 0.000 0.392 62 T N -2.199 112.399 114.554 0.073 0.000 2.916 62 T HA 0.693 5.043 4.350 0.000 0.000 0.292 62 T C -0.354 174.345 174.700 -0.002 0.000 1.055 62 T CA -1.124 60.990 62.100 0.025 0.000 1.009 62 T CB 3.142 72.017 68.868 0.011 0.000 1.118 62 T HN 0.098 nan 8.240 nan 0.000 0.497 63 L N 2.330 123.527 121.223 -0.043 0.000 2.516 63 L HA 0.610 4.950 4.340 0.000 0.000 0.267 63 L C 0.218 177.032 176.870 -0.094 0.000 0.957 63 L CA -0.178 54.631 54.840 -0.051 0.000 0.860 63 L CB 2.181 44.218 42.059 -0.037 0.000 1.265 63 L HN 1.133 nan 8.230 nan 0.000 0.403 64 S N 2.075 117.728 115.700 -0.078 0.000 2.634 64 S HA 0.314 4.784 4.470 0.000 0.000 0.261 64 S C 0.865 175.427 174.600 -0.063 0.000 1.271 64 S CA -0.207 57.938 58.200 -0.091 0.000 0.985 64 S CB 0.738 63.928 63.200 -0.016 0.000 0.968 64 S HN 0.707 nan 8.310 nan 0.000 0.568 65 E N 0.442 120.612 120.200 -0.050 0.000 2.118 65 E HA -0.167 4.183 4.350 0.000 0.000 0.195 65 E C 0.870 177.462 176.600 -0.014 0.000 0.992 65 E CA 1.397 57.781 56.400 -0.026 0.000 0.804 65 E CB -0.228 29.468 29.700 -0.006 0.000 0.741 65 E HN 0.629 nan 8.360 nan 0.000 0.458 66 D N -0.478 119.919 120.400 -0.005 0.000 2.378 66 D HA -0.030 4.610 4.640 0.000 0.000 0.227 66 D C 1.028 177.320 176.300 -0.013 0.000 1.012 66 D CA 0.992 54.989 54.000 -0.006 0.000 0.905 66 D CB 0.237 41.038 40.800 0.000 0.000 0.895 66 D HN 0.337 nan 8.370 nan 0.000 0.532 67 G N 1.425 110.213 108.800 -0.020 0.000 2.160 67 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 67 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 67 G C -0.413 174.469 174.900 -0.031 0.000 1.022 67 G CA -0.094 44.991 45.100 -0.025 0.000 0.741 67 G HN 0.218 nan 8.290 nan 0.000 0.508 68 D N 0.219 120.602 120.400 -0.028 0.000 2.269 68 D HA 0.509 5.149 4.640 0.000 0.000 0.244 68 D C -2.353 173.924 176.300 -0.038 0.000 0.992 68 D CA -1.449 52.525 54.000 -0.043 0.000 0.894 68 D CB 1.700 42.486 40.800 -0.024 0.000 1.248 68 D HN 0.013 nan 8.370 nan 0.000 0.468 69 P HA 0.075 nan 4.420 nan 0.000 0.268 69 P C 0.074 177.402 177.300 0.045 0.000 1.208 69 P CA -0.242 62.857 63.100 -0.003 0.000 0.777 69 P CB 0.404 32.110 31.700 0.009 0.000 0.875 70 I N -1.332 119.284 120.570 0.077 0.000 2.634 70 I HA 0.290 4.460 4.170 0.000 0.000 0.284 70 I C -0.257 175.939 176.117 0.131 0.000 1.124 70 I CA -0.040 61.336 61.300 0.127 0.000 1.417 70 I CB 0.370 38.470 38.000 0.166 0.000 1.396 70 I HN 0.087 nan 8.210 nan 0.000 0.571 71 D N 5.435 125.907 120.400 0.119 0.000 2.193 71 D HA 0.561 5.201 4.640 0.000 0.000 0.249 71 D C -0.514 175.791 176.300 0.009 0.000 1.034 71 D CA -0.188 53.824 54.000 0.021 0.000 0.902 71 D CB 2.678 43.538 40.800 0.099 0.000 1.182 71 D HN 0.358 nan 8.370 nan 0.000 0.436 72 V N 2.294 122.149 119.914 -0.098 0.000 2.638 72 V HA 0.238 4.358 4.120 0.000 0.000 0.306 72 V C -0.548 175.575 176.094 0.049 0.000 1.052 72 V CA -0.904 61.390 62.300 -0.011 0.000 0.885 72 V CB 2.662 34.466 31.823 -0.032 0.000 0.999 72 V HN 0.363 nan 8.190 nan 0.000 0.424 73 L N 5.992 127.329 121.223 0.189 0.000 2.280 73 L HA 0.605 4.945 4.340 0.000 0.000 0.287 73 L C -0.619 176.330 176.870 0.131 0.000 1.023 73 L CA -0.175 54.841 54.840 0.293 0.000 0.819 73 L CB 1.615 43.922 42.059 0.414 0.000 1.212 73 L HN 0.502 nan 8.230 nan 0.000 0.420 74 V N 5.499 125.451 119.914 0.062 0.000 2.368 74 V HA 0.136 4.256 4.120 0.000 0.000 0.266 74 V C 0.742 176.809 176.094 -0.045 0.000 1.045 74 V CA -0.466 61.817 62.300 -0.030 0.000 0.899 74 V CB 0.863 32.641 31.823 -0.074 0.000 1.006 74 V HN 0.883 nan 8.190 nan 0.000 0.470 75 C N 6.169 125.419 119.300 -0.085 0.000 2.554 75 C HA 0.187 4.647 4.460 0.000 0.000 0.434 75 C C 1.292 176.195 174.990 -0.145 0.000 1.316 75 C CA -1.034 57.947 59.018 -0.062 0.000 1.671 75 C CB -2.380 25.351 27.740 -0.015 0.000 2.172 75 C HN 0.948 nan 8.230 nan 0.000 0.601 76 N N 0.241 118.840 118.700 -0.168 0.000 2.538 76 N HA 0.194 4.934 4.740 0.000 0.000 0.292 76 N C 0.757 176.290 175.510 0.038 0.000 1.262 76 N CA 0.271 53.267 53.050 -0.091 0.000 0.976 76 N CB 0.586 38.988 38.487 -0.142 0.000 1.161 76 N HN 0.302 nan 8.380 nan 0.000 0.598 77 T N -3.483 111.128 114.554 0.095 0.000 3.023 77 T HA 0.239 4.589 4.350 0.000 0.000 0.249 77 T C 0.761 175.481 174.700 0.033 0.000 1.050 77 T CA -0.055 62.082 62.100 0.062 0.000 1.088 77 T CB 0.227 69.138 68.868 0.071 0.000 0.946 77 T HN 0.377 nan 8.240 nan 0.000 0.480 78 R N 2.373 122.891 120.500 0.031 0.000 2.486 78 R HA 0.476 4.816 4.340 0.000 0.000 0.286 78 R C -2.754 173.546 176.300 -0.001 0.000 0.999 78 R CA -2.384 53.724 56.100 0.013 0.000 0.993 78 R CB 0.750 31.059 30.300 0.014 0.000 1.084 78 R HN 0.242 nan 8.270 nan 0.000 0.487 79 P HA 0.091 nan 4.420 nan 0.000 0.275 79 P C -0.713 176.575 177.300 -0.019 0.000 1.227 79 P CA 0.108 63.201 63.100 -0.012 0.000 0.781 79 P CB 0.711 32.406 31.700 -0.008 0.000 0.906 80 L N 2.959 124.164 121.223 -0.029 0.000 2.344 80 L HA 0.469 4.809 4.340 0.000 0.000 0.272 80 L C 0.871 177.718 176.870 -0.039 0.000 1.035 80 L CA -1.289 53.528 54.840 -0.038 0.000 0.807 80 L CB 0.964 42.993 42.059 -0.051 0.000 1.237 80 L HN 0.225 nan 8.230 nan 0.000 0.442 81 I N 2.777 123.324 120.570 -0.040 0.000 2.533 81 I HA 0.098 4.268 4.170 0.000 0.000 0.284 81 I C -1.981 174.104 176.117 -0.054 0.000 1.109 81 I CA -1.515 59.761 61.300 -0.039 0.000 1.412 81 I CB 0.520 38.499 38.000 -0.035 0.000 1.396 81 I HN 0.250 nan 8.210 nan 0.000 0.543 82 P HA 0.041 nan 4.420 nan 0.000 0.264 82 P C 0.781 178.027 177.300 -0.090 0.000 1.193 82 P CA 0.618 63.671 63.100 -0.078 0.000 0.763 82 P CB 0.644 32.300 31.700 -0.072 0.000 0.810 83 G N 1.385 110.119 108.800 -0.110 0.000 2.195 83 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 83 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 83 G C 0.472 175.312 174.900 -0.099 0.000 0.984 83 G CA -0.014 45.023 45.100 -0.104 0.000 0.633 83 G HN 0.852 nan 8.290 nan 0.000 0.525 84 C N 0.007 119.251 119.300 -0.095 0.000 2.563 84 C HA 0.821 5.281 4.460 0.000 0.000 0.358 84 C C 0.919 175.837 174.990 -0.120 0.000 1.336 84 C CA -0.669 58.296 59.018 -0.089 0.000 2.454 84 C CB 1.179 28.876 27.740 -0.070 0.000 2.448 84 C HN 0.769 nan 8.230 nan 0.000 0.670 85 V N 2.630 122.481 119.914 -0.105 0.000 2.459 85 V HA 0.550 4.670 4.120 0.000 0.000 0.295 85 V C -0.051 175.988 176.094 -0.091 0.000 1.029 85 V CA -0.266 61.962 62.300 -0.119 0.000 0.874 85 V CB 1.227 32.989 31.823 -0.100 0.000 0.985 85 V HN 0.918 nan 8.190 nan 0.000 0.438 86 I N 4.173 124.682 120.570 -0.102 0.000 2.498 86 I HA 0.455 4.625 4.170 0.000 0.000 0.290 86 I C -0.307 175.771 176.117 -0.066 0.000 1.032 86 I CA -0.470 60.781 61.300 -0.081 0.000 1.073 86 I CB 1.635 39.580 38.000 -0.092 0.000 1.251 86 I HN 0.688 nan 8.210 nan 0.000 0.426 87 N N 7.219 125.900 118.700 -0.032 0.000 2.458 87 N HA 0.392 5.132 4.740 0.000 0.000 0.270 87 N C -1.038 174.464 175.510 -0.013 0.000 1.102 87 N CA -0.138 52.920 53.050 0.014 0.000 0.967 87 N CB 1.436 40.004 38.487 0.134 0.000 1.078 87 N HN 0.470 nan 8.380 nan 0.000 0.471 88 V N 1.393 121.304 119.914 -0.006 0.000 3.102 88 V HA 0.615 4.735 4.120 0.000 0.000 0.312 88 V C -0.418 175.682 176.094 0.010 0.000 1.135 88 V CA -1.251 61.035 62.300 -0.024 0.000 1.022 88 V CB 1.925 33.719 31.823 -0.049 0.000 1.056 88 V HN 0.652 nan 8.190 nan 0.000 0.436 89 R N 2.762 123.264 120.500 0.005 0.000 2.229 89 R HA 0.552 4.892 4.340 0.000 0.000 0.332 89 R C -2.732 173.588 176.300 0.034 0.000 0.989 89 R CA -1.905 54.215 56.100 0.034 0.000 0.842 89 R CB 1.704 32.027 30.300 0.037 0.000 1.119 89 R HN 0.647 nan 8.270 nan 0.000 0.456 90 P HA 0.037 nan 4.420 nan 0.000 0.271 90 P C 0.168 177.526 177.300 0.097 0.000 1.220 90 P CA 0.105 63.248 63.100 0.071 0.000 0.768 90 P CB 0.535 32.283 31.700 0.079 0.000 0.848 91 I N -0.108 120.529 120.570 0.112 0.000 4.439 91 I HA 0.575 4.745 4.170 0.000 0.000 0.331 91 I C 0.473 176.719 176.117 0.216 0.000 1.345 91 I CA -0.136 61.252 61.300 0.147 0.000 1.193 91 I CB 0.749 38.819 38.000 0.117 0.000 1.221 91 I HN 0.398 nan 8.210 nan 0.000 0.429 92 G N 0.703 109.625 108.800 0.204 0.000 2.342 92 G HA2 0.517 4.477 3.960 0.000 0.000 0.297 92 G HA3 0.517 4.477 3.960 0.000 0.000 0.297 92 G C -1.950 173.050 174.900 0.167 0.000 1.313 92 G CA -0.403 44.836 45.100 0.231 0.000 0.830 92 G HN -0.086 nan 8.290 nan 0.000 0.506 93 V N 0.380 120.376 119.914 0.137 0.000 2.623 93 V HA 0.534 4.654 4.120 0.000 0.000 0.304 93 V C -0.680 175.342 176.094 -0.120 0.000 1.054 93 V CA -0.688 61.604 62.300 -0.013 0.000 0.882 93 V CB 1.614 33.411 31.823 -0.043 0.000 1.002 93 V HN 0.864 nan 8.190 nan 0.000 0.424 94 L N 6.679 127.725 121.223 -0.297 0.000 2.315 94 L HA 0.560 4.900 4.340 0.000 0.000 0.283 94 L C -0.372 176.182 176.870 -0.526 0.000 1.089 94 L CA 0.488 54.891 54.840 -0.729 0.000 0.833 94 L CB 1.119 42.777 42.059 -0.668 0.000 1.170 94 L HN 0.469 nan 8.230 nan 0.000 0.442 95 V N 7.231 126.824 119.914 -0.535 0.000 2.417 95 V HA 0.560 4.680 4.120 0.000 0.000 0.291 95 V C 0.231 176.148 176.094 -0.296 0.000 1.024 95 V CA -0.378 61.715 62.300 -0.344 0.000 0.861 95 V CB 1.319 32.963 31.823 -0.298 0.000 0.985 95 V HN 0.853 nan 8.190 nan 0.000 0.436 96 M N 3.345 122.819 119.600 -0.210 0.000 2.631 96 M HA 0.603 5.083 4.480 0.000 0.000 0.288 96 M C -0.829 175.411 176.300 -0.099 0.000 1.260 96 M CA -0.600 54.606 55.300 -0.156 0.000 0.842 96 M CB 2.987 35.488 32.600 -0.166 0.000 1.743 96 M HN 0.598 nan 8.290 nan 0.000 0.461 97 E N 1.419 121.583 120.200 -0.060 0.000 2.222 97 E HA 0.419 4.769 4.350 0.000 0.000 0.267 97 E C -1.884 174.574 176.600 -0.237 0.000 0.884 97 E CA -0.494 55.874 56.400 -0.052 0.000 0.764 97 E CB 1.794 31.560 29.700 0.110 0.000 1.169 97 E HN 0.705 nan 8.360 nan 0.000 0.413 98 D N 2.198 122.301 120.400 -0.495 0.000 2.837 98 D HA 0.176 4.816 4.640 0.000 0.000 0.294 98 D C 0.319 175.849 176.300 -1.283 0.000 1.158 98 D CA -0.474 52.880 54.000 -1.078 0.000 1.073 98 D CB -0.087 40.349 40.800 -0.606 0.000 1.419 98 D HN 0.332 nan 8.370 nan 0.000 0.584 99 N N -0.577 117.356 118.700 -1.279 0.000 2.137 99 N HA -0.153 4.587 4.740 0.000 0.000 0.190 99 N C 1.425 176.792 175.510 -0.237 0.000 1.017 99 N CA 2.140 54.829 53.050 -0.601 0.000 0.859 99 N CB -0.300 37.962 38.487 -0.376 0.000 1.002 99 N HN 0.501 nan 8.380 nan 0.000 0.428 100 S N -1.328 114.229 115.700 -0.239 0.000 2.593 100 S HA 0.456 4.926 4.470 0.000 0.000 0.217 100 S C 0.996 175.547 174.600 -0.081 0.000 0.966 100 S CA 0.260 58.391 58.200 -0.117 0.000 0.914 100 S CB -0.051 63.090 63.200 -0.099 0.000 0.776 100 S HN 0.537 nan 8.310 nan 0.000 0.523 101 G N 1.284 110.021 108.800 -0.105 0.000 2.408 101 G HA2 -0.109 3.851 3.960 0.000 0.000 0.204 101 G HA3 -0.109 3.851 3.960 0.000 0.000 0.204 101 G C -0.844 174.023 174.900 -0.055 0.000 1.186 101 G CA -0.518 44.559 45.100 -0.039 0.000 1.139 101 G HN 0.523 nan 8.290 nan 0.000 0.563 102 K N 0.806 121.197 120.400 -0.016 0.000 2.382 102 K HA 0.462 4.782 4.320 0.000 0.000 0.275 102 K C -1.216 175.370 176.600 -0.023 0.000 1.009 102 K CA 0.420 56.701 56.287 -0.011 0.000 0.970 102 K CB 0.606 33.124 32.500 0.031 0.000 0.934 102 K HN 0.589 nan 8.250 nan 0.000 0.479 103 D N 2.735 123.106 120.400 -0.049 0.000 2.970 103 D HA 0.241 4.881 4.640 0.000 0.000 0.230 103 D C -1.695 174.549 176.300 -0.094 0.000 1.276 103 D CA -0.375 53.594 54.000 -0.052 0.000 0.910 103 D CB 1.154 41.904 40.800 -0.084 0.000 1.590 103 D HN 0.466 nan 8.370 nan 0.000 0.551 104 E N 2.397 122.556 120.200 -0.069 0.000 2.256 104 E HA 0.457 4.807 4.350 0.000 0.000 0.268 104 E C -0.822 175.666 176.600 -0.187 0.000 0.877 104 E CA -0.879 55.409 56.400 -0.188 0.000 0.757 104 E CB 2.304 31.854 29.700 -0.250 0.000 1.183 104 E HN 0.148 nan 8.360 nan 0.000 0.418 105 K N 2.734 122.968 120.400 -0.277 0.000 2.426 105 K HA 0.439 4.759 4.320 0.000 0.000 0.254 105 K C -0.619 175.882 176.600 -0.164 0.000 0.936 105 K CA -0.669 55.497 56.287 -0.201 0.000 0.801 105 K CB 1.983 34.279 32.500 -0.341 0.000 1.139 105 K HN 0.390 nan 8.250 nan 0.000 0.424 106 I N 3.902 124.431 120.570 -0.067 0.000 2.588 106 I HA 0.042 4.212 4.170 0.000 0.000 0.283 106 I C 0.097 176.251 176.117 0.063 0.000 1.119 106 I CA -0.218 61.079 61.300 -0.005 0.000 1.419 106 I CB 0.389 38.422 38.000 0.054 0.000 1.394 106 I HN 0.290 nan 8.210 nan 0.000 0.562 107 I N 5.773 126.412 120.570 0.115 0.000 2.392 107 I HA 0.644 4.814 4.170 0.000 0.000 0.295 107 I C 0.318 176.494 176.117 0.099 0.000 0.985 107 I CA -0.336 61.056 61.300 0.153 0.000 1.221 107 I CB 1.065 39.210 38.000 0.241 0.000 1.366 107 I HN 0.631 nan 8.210 nan 0.000 0.467 108 A N 5.831 128.682 122.820 0.052 0.000 2.587 108 A HA 0.857 5.177 4.320 0.000 0.000 0.293 108 A C -0.898 176.637 177.584 -0.081 0.000 1.087 108 A CA -0.552 51.487 52.037 0.002 0.000 0.692 108 A CB 1.991 20.989 19.000 -0.003 0.000 1.291 108 A HN 0.561 nan 8.150 nan 0.000 0.407 109 V N -2.006 117.830 119.914 -0.129 0.000 2.919 109 V HA 0.810 4.930 4.120 0.000 0.000 0.316 109 V C -3.008 172.943 176.094 -0.238 0.000 1.077 109 V CA -2.887 59.228 62.300 -0.310 0.000 0.977 109 V CB 1.359 32.976 31.823 -0.344 0.000 1.039 109 V HN 0.628 nan 8.190 nan 0.000 0.441 110 P HA 0.122 nan 4.420 nan 0.000 0.265 110 P C 0.047 177.299 177.300 -0.080 0.000 1.187 110 P CA 0.584 63.585 63.100 -0.166 0.000 0.766 110 P CB 0.320 31.941 31.700 -0.133 0.000 0.820 111 S N 4.691 120.346 115.700 -0.075 0.000 2.584 111 S HA 0.118 4.588 4.470 0.000 0.000 0.270 111 S C -1.105 173.476 174.600 -0.031 0.000 1.346 111 S CA -0.695 57.501 58.200 -0.007 0.000 1.018 111 S CB -0.091 63.162 63.200 0.088 0.000 0.899 111 S HN 0.456 nan 8.310 nan 0.000 0.542 112 P HA -0.088 nan 4.420 nan 0.000 0.233 112 P C 0.853 178.194 177.300 0.068 0.000 1.167 112 P CA 0.868 64.006 63.100 0.063 0.000 0.770 112 P CB -0.219 31.529 31.700 0.080 0.000 0.837 113 H N -0.864 118.219 119.070 0.023 0.000 2.551 113 H HA 0.158 4.714 4.556 0.000 0.000 0.266 113 H C 1.470 176.807 175.328 0.016 0.000 0.977 113 H CA 0.280 56.338 56.048 0.016 0.000 1.163 113 H CB -0.858 28.911 29.762 0.011 0.000 1.381 113 H HN 0.170 nan 8.280 nan 0.000 0.581 114 L N 0.263 121.248 121.223 -0.396 0.000 2.354 114 L HA 0.158 4.498 4.340 0.000 0.000 0.212 114 L C 0.717 177.534 176.870 -0.089 0.000 1.091 114 L CA 0.747 55.433 54.840 -0.255 0.000 0.828 114 L CB 0.482 42.365 42.059 -0.294 0.000 0.973 114 L HN 0.262 nan 8.230 nan 0.000 0.461 115 T N -1.490 113.038 114.554 -0.044 0.000 2.893 115 T HA 0.274 4.624 4.350 0.000 0.000 0.337 115 T C -0.204 174.504 174.700 0.014 0.000 1.587 115 T CA -0.625 61.477 62.100 0.005 0.000 1.066 115 T CB 1.340 70.242 68.868 0.057 0.000 1.414 115 T HN 0.044 nan 8.240 nan 0.000 0.488 116 R N 1.174 121.666 120.500 -0.013 0.000 2.317 116 R HA 0.278 4.618 4.340 0.000 0.000 0.208 116 R C 2.301 178.547 176.300 -0.089 0.000 0.914 116 R CA -0.003 56.079 56.100 -0.030 0.000 1.060 116 R CB 0.050 30.331 30.300 -0.032 0.000 1.015 116 R HN 0.491 nan 8.270 nan 0.000 0.498 117 R N 0.331 120.735 120.500 -0.160 0.000 2.120 117 R HA -0.134 4.206 4.340 0.000 0.000 0.234 117 R C 0.405 176.353 176.300 -0.587 0.000 1.123 117 R CA 1.475 57.326 56.100 -0.416 0.000 0.975 117 R CB 0.108 30.035 30.300 -0.622 0.000 0.866 117 R HN 0.248 nan 8.270 nan 0.000 0.446 118 Y N 0.335 120.600 120.300 -0.058 0.000 2.636 118 Y HA 0.146 4.696 4.550 -0.000 0.000 0.260 118 Y C 1.272 177.103 175.900 -0.115 0.000 1.177 118 Y CA -0.242 57.810 58.100 -0.079 0.000 1.209 118 Y CB 0.355 38.772 38.460 -0.071 0.000 1.166 118 Y HN 0.274 nan 8.280 nan 0.000 0.531 119 E N 0.784 120.970 120.200 -0.023 0.000 2.268 119 E HA -0.146 4.204 4.350 0.000 0.000 0.195 119 E C 0.974 177.493 176.600 -0.135 0.000 0.995 119 E CA 1.070 57.442 56.400 -0.047 0.000 0.836 119 E CB -0.140 29.556 29.700 -0.007 0.000 0.763 119 E HN 0.345 nan 8.360 nan 0.000 0.491 120 K N 0.588 120.918 120.400 -0.116 0.000 2.417 120 K HA 0.169 4.489 4.320 0.000 0.000 0.196 120 K C -0.063 176.426 176.600 -0.185 0.000 1.023 120 K CA -0.108 56.114 56.287 -0.108 0.000 1.122 120 K CB 0.585 33.070 32.500 -0.024 0.000 0.850 120 K HN 0.172 nan 8.250 nan 0.000 0.521 121 I N 1.963 122.382 120.570 -0.251 0.000 2.297 121 I HA 0.082 4.252 4.170 0.000 0.000 0.291 121 I C 0.800 176.740 176.117 -0.295 0.000 1.033 121 I CA -0.023 61.187 61.300 -0.151 0.000 1.253 121 I CB 0.440 38.445 38.000 0.007 0.000 1.396 121 I HN 0.175 nan 8.210 nan 0.000 0.476 122 H N 2.674 121.765 119.070 0.035 0.000 3.017 122 H HA 0.241 4.797 4.556 0.000 0.000 0.255 122 H C -0.250 175.106 175.328 0.047 0.000 0.990 122 H CA 0.040 56.113 56.048 0.041 0.000 1.205 122 H CB 1.662 31.443 29.762 0.032 0.000 1.460 122 H HN 0.518 nan 8.280 nan 0.000 0.478 123 D N -0.555 119.922 120.400 0.128 0.000 2.601 123 D HA 0.083 4.724 4.640 0.000 0.000 0.230 123 D C 1.023 177.333 176.300 0.017 0.000 1.106 123 D CA -0.782 53.271 54.000 0.090 0.000 0.873 123 D CB 1.498 42.305 40.800 0.012 0.000 1.515 123 D HN 0.032 nan 8.370 nan 0.000 0.468 124 Y N 0.448 120.733 120.300 -0.026 0.000 2.256 124 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 124 Y C 1.880 177.661 175.900 -0.198 0.000 1.155 124 Y CA 1.724 59.736 58.100 -0.145 0.000 1.203 124 Y CB -1.264 37.053 38.460 -0.237 0.000 0.980 124 Y HN 0.332 nan 8.280 nan 0.000 0.530 125 T N -3.135 110.848 114.554 -0.952 0.000 3.051 125 T HA -0.120 4.230 4.350 0.000 0.000 0.269 125 T C 1.099 175.618 174.700 -0.302 0.000 1.127 125 T CA 1.077 62.767 62.100 -0.682 0.000 1.107 125 T CB -0.441 68.037 68.868 -0.650 0.000 0.898 125 T HN 0.416 nan 8.240 nan 0.000 0.517 126 D N 0.609 120.891 120.400 -0.197 0.000 2.317 126 D HA 0.102 4.742 4.640 0.000 0.000 0.211 126 D C 0.798 177.053 176.300 -0.075 0.000 0.966 126 D CA 0.445 54.387 54.000 -0.097 0.000 0.876 126 D CB -0.058 40.718 40.800 -0.041 0.000 0.927 126 D HN 0.370 nan 8.370 nan 0.000 0.519 127 M N 1.055 120.603 119.600 -0.087 0.000 2.228 127 M HA 0.226 4.706 4.480 0.000 0.000 0.326 127 M C -2.125 174.140 176.300 -0.059 0.000 1.122 127 M CA -2.260 53.012 55.300 -0.047 0.000 1.161 127 M CB -0.369 32.207 32.600 -0.039 0.000 1.437 127 M HN -0.309 nan 8.290 nan 0.000 0.465 128 P HA 0.022 nan 4.420 nan 0.000 0.265 128 P C 0.425 177.704 177.300 -0.035 0.000 1.193 128 P CA 0.188 63.271 63.100 -0.027 0.000 0.765 128 P CB 0.434 32.130 31.700 -0.006 0.000 0.823 129 E N 3.153 123.330 120.200 -0.038 0.000 2.118 129 E HA -0.224 4.126 4.350 0.000 0.000 0.195 129 E C 1.533 178.137 176.600 0.006 0.000 0.992 129 E CA 1.216 57.597 56.400 -0.031 0.000 0.804 129 E CB -0.644 29.044 29.700 -0.020 0.000 0.741 129 E HN 0.363 nan 8.360 nan 0.000 0.458 130 I N 0.449 121.026 120.570 0.012 0.000 2.264 130 I HA -0.245 3.925 4.170 0.000 0.000 0.248 130 I C 1.932 178.078 176.117 0.048 0.000 1.111 130 I CA 1.750 63.068 61.300 0.029 0.000 1.382 130 I CB -0.668 37.342 38.000 0.017 0.000 1.060 130 I HN 0.146 nan 8.210 nan 0.000 0.418 131 T N 0.879 115.456 114.554 0.039 0.000 2.746 131 T HA -0.125 4.225 4.350 0.000 0.000 0.267 131 T C 1.989 176.749 174.700 0.100 0.000 1.039 131 T CA 1.652 63.788 62.100 0.060 0.000 1.142 131 T CB -0.347 68.549 68.868 0.047 0.000 0.866 131 T HN 0.308 nan 8.240 nan 0.000 0.444 132 L N 0.419 121.676 121.223 0.058 0.000 2.046 132 L HA -0.086 4.254 4.340 0.000 0.000 0.208 132 L C 2.640 179.701 176.870 0.318 0.000 1.077 132 L CA 1.378 56.271 54.840 0.089 0.000 0.747 132 L CB -0.482 41.457 42.059 -0.199 0.000 0.896 132 L HN 0.229 nan 8.230 nan 0.000 0.432 133 K N -0.232 120.297 120.400 0.215 0.000 2.097 133 K HA -0.173 4.147 4.320 0.000 0.000 0.205 133 K C 2.151 178.898 176.600 0.246 0.000 1.050 133 K CA 1.135 57.566 56.287 0.239 0.000 0.938 133 K CB -0.099 32.492 32.500 0.151 0.000 0.718 133 K HN 0.392 nan 8.250 nan 0.000 0.442 134 Q N 0.623 120.536 119.800 0.187 0.000 2.084 134 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 134 Q C 2.154 178.297 176.000 0.239 0.000 0.978 134 Q CA 1.279 57.184 55.803 0.171 0.000 0.844 134 Q CB -0.135 28.661 28.738 0.096 0.000 0.898 134 Q HN 0.327 nan 8.270 nan 0.000 0.426 135 I N 0.542 121.280 120.570 0.280 0.000 2.179 135 I HA -0.273 3.897 4.170 0.000 0.000 0.242 135 I C 2.454 178.822 176.117 0.418 0.000 1.088 135 I CA 0.977 62.490 61.300 0.354 0.000 1.357 135 I CB -0.436 37.846 38.000 0.470 0.000 1.051 135 I HN 0.161 nan 8.210 nan 0.000 0.409 136 A N -0.036 123.029 122.820 0.408 0.000 1.908 136 A HA -0.295 4.025 4.320 0.000 0.000 0.218 136 A C 2.358 180.084 177.584 0.236 0.000 1.181 136 A CA 1.813 54.013 52.037 0.272 0.000 0.627 136 A CB -1.111 18.044 19.000 0.258 0.000 0.818 136 A HN 0.520 nan 8.150 nan 0.000 0.445 137 H N -1.745 117.442 119.070 0.196 0.000 2.321 137 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 137 H C 1.976 177.397 175.328 0.156 0.000 1.087 137 H CA 2.155 58.329 56.048 0.210 0.000 1.319 137 H CB -0.362 29.518 29.762 0.196 0.000 1.379 137 H HN 0.506 nan 8.280 nan 0.000 0.501 138 F N 0.666 120.610 119.950 -0.009 0.000 2.075 138 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 138 F C 2.012 177.522 175.800 -0.482 0.000 1.113 138 F CA 1.528 59.337 58.000 -0.318 0.000 1.218 138 F CB -0.781 37.863 39.000 -0.592 0.000 0.984 138 F HN 0.018 nan 8.300 nan 0.000 0.472 139 F N 0.735 120.587 119.950 -0.164 0.000 2.407 139 F HA -0.054 4.473 4.527 0.000 0.000 0.299 139 F C 2.473 178.177 175.800 -0.159 0.000 1.097 139 F CA 1.378 59.220 58.000 -0.263 0.000 1.422 139 F CB -0.854 38.071 39.000 -0.126 0.000 1.067 139 F HN 0.112 nan 8.300 nan 0.000 0.539 140 E N -0.940 119.204 120.200 -0.093 0.000 2.150 140 E HA -0.183 4.167 4.350 0.000 0.000 0.193 140 E C 1.548 177.857 176.600 -0.485 0.000 0.985 140 E CA 1.167 57.379 56.400 -0.313 0.000 0.814 140 E CB 0.044 29.458 29.700 -0.477 0.000 0.752 140 E HN 0.436 nan 8.360 nan 0.000 0.466 141 H N -2.014 116.925 119.070 -0.218 0.000 3.058 141 H HA 0.008 4.564 4.556 0.001 0.000 0.258 141 H C 1.353 176.549 175.328 -0.219 0.000 1.015 141 H CA 0.448 56.350 56.048 -0.242 0.000 1.210 141 H CB 0.116 29.641 29.762 -0.395 0.000 1.481 141 H HN 0.381 nan 8.280 nan 0.000 0.492 142 Y N 1.313 121.309 120.300 -0.505 0.000 2.497 142 Y HA 0.074 4.624 4.550 -0.000 0.000 0.292 142 Y C 1.316 177.014 175.900 -0.337 0.000 1.137 142 Y CA 0.525 58.258 58.100 -0.612 0.000 1.285 142 Y CB 0.009 37.679 38.460 -1.316 0.000 0.991 142 Y HN -0.155 nan 8.280 nan 0.000 0.556 143 K N 0.504 120.613 120.400 -0.485 0.000 2.410 143 K HA 0.005 4.325 4.320 0.000 0.000 0.200 143 K C 0.418 176.909 176.600 -0.180 0.000 1.023 143 K CA 0.196 56.233 56.287 -0.418 0.000 1.149 143 K CB 0.151 32.380 32.500 -0.453 0.000 0.859 143 K HN 0.276 nan 8.250 nan 0.000 0.514 144 D N 0.824 121.162 120.400 -0.104 0.000 2.218 144 D HA -0.124 4.516 4.640 0.000 0.000 0.204 144 D C 1.143 177.431 176.300 -0.019 0.000 0.976 144 D CA 0.995 54.981 54.000 -0.024 0.000 0.853 144 D CB 0.241 41.061 40.800 0.034 0.000 0.939 144 D HN 0.077 nan 8.370 nan 0.000 0.481 145 L N 0.643 121.850 121.223 -0.027 0.000 2.591 145 L HA 0.063 4.403 4.340 0.000 0.000 0.228 145 L C 0.495 177.355 176.870 -0.016 0.000 1.133 145 L CA 0.500 55.336 54.840 -0.007 0.000 0.880 145 L CB -0.002 42.073 42.059 0.025 0.000 1.033 145 L HN -0.200 nan 8.230 nan 0.000 0.450 146 E N 1.656 121.833 120.200 -0.038 0.000 2.229 146 E HA 0.231 4.582 4.350 0.000 0.000 0.283 146 E C -2.163 174.420 176.600 -0.028 0.000 1.030 146 E CA -2.340 54.036 56.400 -0.041 0.000 0.836 146 E CB 0.486 30.139 29.700 -0.078 0.000 1.068 146 E HN -0.003 nan 8.360 nan 0.000 0.401 147 P HA 0.012 nan 4.420 nan 0.000 0.266 147 P C 0.729 178.035 177.300 0.010 0.000 1.215 147 P CA 0.460 63.557 63.100 -0.005 0.000 0.763 147 P CB 0.498 32.192 31.700 -0.010 0.000 0.806 148 G N 2.455 111.277 108.800 0.036 0.000 2.179 148 G HA2 -0.213 3.748 3.960 0.000 0.000 0.260 148 G HA3 -0.213 3.748 3.960 0.000 0.000 0.260 148 G C 0.187 175.164 174.900 0.128 0.000 0.977 148 G CA -0.175 44.975 45.100 0.083 0.000 0.641 148 G HN 0.529 nan 8.290 nan 0.000 0.533 149 K N 1.028 121.455 120.400 0.045 0.000 2.339 149 K HA 0.365 4.685 4.320 0.000 0.000 0.286 149 K C 0.525 177.160 176.600 0.058 0.000 1.050 149 K CA -0.145 56.123 56.287 -0.032 0.000 0.956 149 K CB 0.580 33.012 32.500 -0.113 0.000 0.990 149 K HN 0.629 nan 8.250 nan 0.000 0.475 150 W N 1.030 122.294 121.300 -0.062 0.000 2.962 150 W HA 0.661 5.321 4.660 -0.000 0.000 0.341 150 W C -1.373 175.103 176.519 -0.071 0.000 1.155 150 W CA -1.100 56.205 57.345 -0.067 0.000 1.165 150 W CB 0.570 29.999 29.460 -0.052 0.000 1.435 150 W HN 0.013 nan 8.180 nan 0.000 0.546 151 V N 2.220 122.235 119.914 0.168 0.000 2.733 151 V HA 0.387 4.507 4.120 0.000 0.000 0.306 151 V C -0.550 175.638 176.094 0.158 0.000 1.084 151 V CA -1.080 61.229 62.300 0.016 0.000 0.905 151 V CB 2.043 33.817 31.823 -0.082 0.000 1.010 151 V HN 0.514 nan 8.190 nan 0.000 0.424 152 K N 4.492 124.995 120.400 0.171 0.000 2.376 152 K HA 0.619 4.939 4.320 0.000 0.000 0.257 152 K C -1.193 175.409 176.600 0.003 0.000 0.939 152 K CA -0.819 55.535 56.287 0.112 0.000 0.809 152 K CB 2.294 34.905 32.500 0.185 0.000 1.121 152 K HN 0.404 nan 8.250 nan 0.000 0.425 153 I N 2.740 123.286 120.570 -0.040 0.000 2.441 153 I HA 0.164 4.334 4.170 0.000 0.000 0.287 153 I C 1.084 177.138 176.117 -0.105 0.000 1.049 153 I CA 0.171 61.406 61.300 -0.108 0.000 1.381 153 I CB 0.593 38.528 38.000 -0.108 0.000 1.409 153 I HN 0.766 nan 8.210 nan 0.000 0.523 154 G N 5.487 114.186 108.800 -0.167 0.000 2.702 154 G HA2 0.286 4.246 3.960 0.000 0.000 0.254 154 G HA3 0.286 4.246 3.960 0.000 0.000 0.254 154 G C -0.569 174.221 174.900 -0.185 0.000 1.380 154 G CA -0.444 44.571 45.100 -0.141 0.000 1.042 154 G HN 0.502 nan 8.290 nan 0.000 0.557 155 D N -0.112 120.203 120.400 -0.141 0.000 2.304 155 D HA 0.175 4.815 4.640 0.000 0.000 0.250 155 D C -0.355 175.840 176.300 -0.174 0.000 1.107 155 D CA 0.089 54.038 54.000 -0.085 0.000 0.885 155 D CB 0.965 41.741 40.800 -0.040 0.000 1.192 155 D HN 0.203 nan 8.370 nan 0.000 0.436 156 W N 1.039 122.193 121.300 -0.244 0.000 2.193 156 W HA 0.318 4.977 4.660 -0.000 0.000 0.338 156 W C 1.279 177.515 176.519 -0.472 0.000 1.310 156 W CA -0.203 56.859 57.345 -0.471 0.000 1.243 156 W CB 0.514 29.414 29.460 -0.933 0.000 1.165 156 W HN 0.251 nan 8.180 nan 0.000 0.566 157 G N 2.372 111.047 108.800 -0.208 0.000 2.356 157 G HA2 0.367 4.327 3.960 0.000 0.000 0.298 157 G HA3 0.367 4.327 3.960 0.000 0.000 0.298 157 G C -0.618 174.323 174.900 0.068 0.000 1.145 157 G CA -0.749 44.256 45.100 -0.159 0.000 0.850 157 G HN 0.503 nan 8.290 nan 0.000 0.487 158 D N -0.157 120.385 120.400 0.236 0.000 2.447 158 D HA 0.080 4.720 4.640 0.000 0.000 0.265 158 D C 1.504 177.991 176.300 0.312 0.000 1.250 158 D CA -0.340 53.893 54.000 0.388 0.000 1.046 158 D CB 0.555 41.558 40.800 0.339 0.000 1.095 158 D HN 0.555 nan 8.370 nan 0.000 0.555 159 E N -0.562 119.798 120.200 0.266 0.000 2.160 159 E HA -0.256 4.094 4.350 0.000 0.000 0.195 159 E C 0.736 177.435 176.600 0.166 0.000 0.991 159 E CA 1.229 57.749 56.400 0.200 0.000 0.810 159 E CB -0.250 29.551 29.700 0.169 0.000 0.742 159 E HN 0.357 nan 8.360 nan 0.000 0.466 160 D N 0.325 120.825 120.400 0.168 0.000 2.097 160 D HA -0.170 4.470 4.640 0.000 0.000 0.197 160 D C 1.723 178.120 176.300 0.161 0.000 0.984 160 D CA 1.092 55.176 54.000 0.141 0.000 0.826 160 D CB -0.525 40.355 40.800 0.133 0.000 0.973 160 D HN 0.277 nan 8.370 nan 0.000 0.460 161 Y N 1.917 122.273 120.300 0.093 0.000 2.165 161 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 161 Y C 2.295 178.261 175.900 0.110 0.000 1.155 161 Y CA 1.719 59.874 58.100 0.091 0.000 1.164 161 Y CB -0.398 38.100 38.460 0.064 0.000 0.978 161 Y HN -0.049 nan 8.280 nan 0.000 0.513 162 A N 0.506 123.396 122.820 0.117 0.000 1.908 162 A HA -0.238 4.082 4.320 0.000 0.000 0.218 162 A C 2.319 179.934 177.584 0.051 0.000 1.181 162 A CA 2.089 54.161 52.037 0.058 0.000 0.627 162 A CB -0.649 18.425 19.000 0.122 0.000 0.818 162 A HN 0.554 nan 8.150 nan 0.000 0.445 163 R N -0.667 119.864 120.500 0.052 0.000 2.075 163 R HA -0.092 4.248 4.340 0.000 0.000 0.232 163 R C 2.390 178.694 176.300 0.006 0.000 1.126 163 R CA 1.507 57.632 56.100 0.042 0.000 0.963 163 R CB -0.273 30.056 30.300 0.049 0.000 0.858 163 R HN 0.653 nan 8.270 nan 0.000 0.435 164 K N 0.488 120.870 120.400 -0.030 0.000 2.032 164 K HA -0.205 4.115 4.320 0.000 0.000 0.209 164 K C 1.889 178.433 176.600 -0.094 0.000 1.048 164 K CA 1.562 57.811 56.287 -0.064 0.000 0.927 164 K CB -0.250 32.204 32.500 -0.077 0.000 0.712 164 K HN 0.059 nan 8.250 nan 0.000 0.441 165 F N 1.499 121.240 119.950 -0.348 0.000 2.095 165 F HA -0.176 4.351 4.527 0.000 0.000 0.298 165 F C 1.804 177.515 175.800 -0.148 0.000 1.104 165 F CA 1.598 59.411 58.000 -0.311 0.000 1.232 165 F CB -0.112 38.624 39.000 -0.439 0.000 0.987 165 F HN -0.001 nan 8.300 nan 0.000 0.475 166 I N -0.680 119.916 120.570 0.044 0.000 2.179 166 I HA -0.298 3.872 4.170 0.000 0.000 0.242 166 I C 2.257 178.324 176.117 -0.084 0.000 1.088 166 I CA 1.186 62.477 61.300 -0.015 0.000 1.357 166 I CB -0.603 37.434 38.000 0.061 0.000 1.051 166 I HN -0.022 nan 8.210 nan 0.000 0.409 167 V N 0.681 120.559 119.914 -0.060 0.000 2.392 167 V HA -0.286 3.834 4.120 0.000 0.000 0.249 167 V C 2.315 178.353 176.094 -0.092 0.000 1.059 167 V CA 1.923 64.188 62.300 -0.058 0.000 1.051 167 V CB -0.704 31.098 31.823 -0.035 0.000 0.658 167 V HN 0.448 nan 8.190 nan 0.000 0.455 168 E N 0.250 120.367 120.200 -0.139 0.000 2.110 168 E HA -0.185 4.165 4.350 0.000 0.000 0.193 168 E C 2.270 178.758 176.600 -0.187 0.000 0.988 168 E CA 1.327 57.631 56.400 -0.159 0.000 0.804 168 E CB -0.310 29.276 29.700 -0.190 0.000 0.745 168 E HN 0.625 nan 8.360 nan 0.000 0.458 169 A N 0.728 123.392 122.820 -0.261 0.000 1.970 169 A HA -0.071 4.249 4.320 0.000 0.000 0.216 169 A C 2.094 179.609 177.584 -0.115 0.000 1.170 169 A CA 0.609 52.508 52.037 -0.231 0.000 0.645 169 A CB -0.318 18.490 19.000 -0.320 0.000 0.816 169 A HN 0.116 nan 8.150 nan 0.000 0.447 170 I N -0.321 120.199 120.570 -0.084 0.000 2.252 170 I HA -0.192 3.978 4.170 0.000 0.000 0.245 170 I C 2.383 178.480 176.117 -0.033 0.000 1.102 170 I CA 1.097 62.376 61.300 -0.035 0.000 1.385 170 I CB -0.210 37.776 38.000 -0.022 0.000 1.064 170 I HN 0.260 nan 8.210 nan 0.000 0.414 171 E N 0.542 120.714 120.200 -0.048 0.000 2.072 171 E HA -0.227 4.123 4.350 0.000 0.000 0.191 171 E C 2.175 178.751 176.600 -0.041 0.000 0.985 171 E CA 0.946 57.322 56.400 -0.040 0.000 0.801 171 E CB -0.354 29.320 29.700 -0.044 0.000 0.750 171 E HN 0.401 nan 8.360 nan 0.000 0.452 172 R N 0.477 120.942 120.500 -0.058 0.000 2.120 172 R HA -0.069 4.271 4.340 0.000 0.000 0.234 172 R C 2.050 178.329 176.300 -0.035 0.000 1.123 172 R CA 1.210 57.278 56.100 -0.053 0.000 0.975 172 R CB -0.050 30.203 30.300 -0.079 0.000 0.866 172 R HN 0.117 nan 8.270 nan 0.000 0.446 173 A N 0.717 123.522 122.820 -0.026 0.000 2.016 173 A HA -0.005 4.315 4.320 0.000 0.000 0.217 173 A C 0.847 178.432 177.584 0.001 0.000 1.162 173 A CA 0.532 52.568 52.037 -0.003 0.000 0.662 173 A CB -0.055 18.959 19.000 0.023 0.000 0.812 173 A HN 0.226 nan 8.150 nan 0.000 0.450 174 K N 0.000 120.395 120.400 -0.008 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 174 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543