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 2w4l_1_B DATA FIRST_RESID 11 DATA SEQUENCE DYLEWPEYFM AVAFLSAQRS KDPNSQVGAC IVNSENKIVG IGYNGMPNGC DATA SEQUENCE SDDVLPWRRT AENKLDTKYP YVCHAELNAI MNKXXXDVKG CSMYVALFPC DATA SEQUENCE NECAKLIIQA GIKEVIFMSD KYHDSDEATA ARLLFNMAGV TFRKFIPKCS DATA SEQUENCE KIVIDFDSIN 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.324 176.300 0.040 0.000 2.045 11 D CA 0.000 54.000 54.000 0.000 0.000 0.868 11 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 12 Y N -0.548 119.704 120.300 -0.080 0.000 2.487 12 Y HA 0.753 5.303 4.550 -0.000 0.000 0.337 12 Y C -0.689 175.141 175.900 -0.117 0.000 1.076 12 Y CA -1.806 56.228 58.100 -0.111 0.000 1.115 12 Y CB 1.009 39.385 38.460 -0.140 0.000 1.235 12 Y HN 0.124 nan 8.280 nan 0.000 0.468 13 L N 3.886 125.034 121.223 -0.125 0.000 2.410 13 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 13 L C 0.019 176.739 176.870 -0.250 0.000 1.152 13 L CA 0.153 54.884 54.840 -0.182 0.000 0.855 13 L CB 0.189 42.197 42.059 -0.086 0.000 1.129 13 L HN 0.734 nan 8.230 nan 0.000 0.463 14 E N 3.104 123.157 120.200 -0.246 0.000 2.345 14 E HA -0.049 4.301 4.350 -0.000 0.000 0.259 14 E C 0.588 177.151 176.600 -0.063 0.000 1.117 14 E CA -0.104 56.197 56.400 -0.165 0.000 0.913 14 E CB 0.387 30.041 29.700 -0.077 0.000 1.057 14 E HN 0.703 nan 8.360 nan 0.000 0.432 15 W N 0.933 122.221 121.300 -0.020 0.000 2.333 15 W HA -0.140 4.519 4.660 -0.000 0.000 0.316 15 W C -0.598 175.836 176.519 -0.142 0.000 1.215 15 W CA 0.886 58.140 57.345 -0.152 0.000 1.278 15 W CB -1.332 28.149 29.460 0.035 0.000 1.154 15 W HN 0.590 nan 8.180 nan 0.000 0.486 16 P HA -0.211 nan 4.420 nan 0.000 0.215 16 P C 0.867 178.241 177.300 0.124 0.000 1.157 16 P CA 2.057 65.397 63.100 0.400 0.000 0.868 16 P CB -0.089 31.965 31.700 0.590 0.000 0.788 17 E N -1.844 118.497 120.200 0.234 0.000 2.085 17 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 17 E C 1.975 178.559 176.600 -0.028 0.000 0.994 17 E CA 1.078 57.578 56.400 0.167 0.000 0.801 17 E CB -0.935 28.861 29.700 0.160 0.000 0.743 17 E HN 0.297 nan 8.360 nan 0.000 0.453 18 Y N 0.021 120.203 120.300 -0.196 0.000 2.114 18 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 18 Y C 1.666 177.408 175.900 -0.263 0.000 1.143 18 Y CA 1.588 59.526 58.100 -0.271 0.000 1.135 18 Y CB -0.365 37.852 38.460 -0.404 0.000 0.980 18 Y HN -0.002 nan 8.280 nan 0.000 0.499 19 F N -0.710 119.044 119.950 -0.326 0.000 2.186 19 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 19 F C 2.413 177.837 175.800 -0.627 0.000 1.090 19 F CA 1.544 59.139 58.000 -0.676 0.000 1.307 19 F CB -1.094 37.210 39.000 -1.160 0.000 1.019 19 F HN 0.191 nan 8.300 nan 0.000 0.489 20 M N 0.475 119.837 119.600 -0.397 0.000 2.175 20 M HA -0.002 4.477 4.480 -0.000 0.000 0.264 20 M C 2.232 178.512 176.300 -0.033 0.000 1.063 20 M CA 1.612 56.802 55.300 -0.183 0.000 1.119 20 M CB -0.791 31.488 32.600 -0.535 0.000 1.377 20 M HN 0.051 nan 8.290 nan 0.000 0.415 21 A N -0.902 121.830 122.820 -0.146 0.000 1.908 21 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 21 A C 2.165 179.719 177.584 -0.051 0.000 1.181 21 A CA 2.066 54.047 52.037 -0.094 0.000 0.627 21 A CB -1.295 17.633 19.000 -0.119 0.000 0.818 21 A HN 0.359 nan 8.150 nan 0.000 0.445 22 V N -0.173 119.632 119.914 -0.182 0.000 2.407 22 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 22 V C 3.026 179.125 176.094 0.009 0.000 1.055 22 V CA 1.945 64.165 62.300 -0.133 0.000 1.049 22 V CB -1.226 30.460 31.823 -0.228 0.000 0.662 22 V HN 0.634 nan 8.190 nan 0.000 0.455 23 A N -0.655 122.202 122.820 0.062 0.000 1.898 23 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 23 A C 2.074 179.719 177.584 0.102 0.000 1.181 23 A CA 1.733 53.832 52.037 0.103 0.000 0.620 23 A CB -0.700 18.387 19.000 0.145 0.000 0.819 23 A HN 0.480 nan 8.150 nan 0.000 0.442 24 F N -0.870 119.078 119.950 -0.003 0.000 2.186 24 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 24 F C 2.095 177.891 175.800 -0.007 0.000 1.090 24 F CA 1.139 59.143 58.000 0.007 0.000 1.307 24 F CB -0.213 38.791 39.000 0.007 0.000 1.019 24 F HN 0.267 nan 8.300 nan 0.000 0.489 25 L N -0.149 121.168 121.223 0.157 0.000 2.042 25 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 25 L C 2.358 179.243 176.870 0.025 0.000 1.076 25 L CA 1.855 56.735 54.840 0.066 0.000 0.749 25 L CB -1.026 41.055 42.059 0.037 0.000 0.893 25 L HN -0.048 nan 8.230 nan 0.000 0.432 26 S N -0.051 115.671 115.700 0.036 0.000 2.400 26 S HA -0.165 4.304 4.470 -0.000 0.000 0.232 26 S C 2.121 176.709 174.600 -0.020 0.000 1.025 26 S CA 0.986 59.206 58.200 0.033 0.000 0.993 26 S CB -0.716 62.553 63.200 0.115 0.000 0.808 26 S HN 0.676 nan 8.310 nan 0.000 0.478 27 A N 1.503 124.316 122.820 -0.012 0.000 1.986 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 27 A C 2.043 179.571 177.584 -0.093 0.000 1.171 27 A CA 1.413 53.426 52.037 -0.039 0.000 0.640 27 A CB -0.573 18.375 19.000 -0.087 0.000 0.811 27 A HN 0.584 nan 8.150 nan 0.000 0.451 28 Q N -1.060 118.684 119.800 -0.095 0.000 2.436 28 Q HA -0.008 4.332 4.340 -0.000 0.000 0.209 28 Q C 1.839 177.726 176.000 -0.188 0.000 0.965 28 Q CA 0.243 55.983 55.803 -0.106 0.000 0.910 28 Q CB -0.031 28.674 28.738 -0.055 0.000 0.980 28 Q HN 0.536 nan 8.270 nan 0.000 0.491 29 R N 0.347 120.642 120.500 -0.341 0.000 2.237 29 R HA 0.028 4.368 4.340 -0.000 0.000 0.219 29 R C 1.023 176.973 176.300 -0.583 0.000 1.080 29 R CA 0.176 55.921 56.100 -0.592 0.000 0.995 29 R CB -0.109 29.489 30.300 -1.169 0.000 0.875 29 R HN 0.004 nan 8.270 nan 0.000 0.462 30 S N 1.044 116.528 115.700 -0.361 0.000 2.549 30 S HA 0.048 4.518 4.470 -0.000 0.000 0.283 30 S C 0.840 175.362 174.600 -0.130 0.000 1.320 30 S CA -0.101 58.040 58.200 -0.098 0.000 1.058 30 S CB 0.792 63.997 63.200 0.008 0.000 0.882 30 S HN 0.147 nan 8.310 nan 0.000 0.498 31 K N 2.247 122.586 120.400 -0.101 0.000 2.374 31 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 31 K C -0.043 176.127 176.600 -0.717 0.000 1.023 31 K CA -0.235 55.905 56.287 -0.244 0.000 1.103 31 K CB 0.127 32.596 32.500 -0.051 0.000 0.848 31 K HN 0.562 nan 8.250 nan 0.000 0.528 32 D N 2.700 122.647 120.400 -0.755 0.000 2.401 32 D HA -0.003 4.637 4.640 -0.000 0.000 0.254 32 D C -1.473 174.462 176.300 -0.608 0.000 1.192 32 D CA -1.688 51.678 54.000 -1.056 0.000 0.885 32 D CB 1.388 41.954 40.800 -0.390 0.000 1.147 32 D HN -0.005 nan 8.370 nan 0.000 0.478 33 P HA -0.033 nan 4.420 nan 0.000 0.229 33 P C 0.182 177.382 177.300 -0.167 0.000 1.160 33 P CA 0.867 63.776 63.100 -0.319 0.000 0.777 33 P CB 0.497 32.033 31.700 -0.272 0.000 0.814 34 N N -1.418 117.205 118.700 -0.129 0.000 2.407 34 N HA 0.048 4.788 4.740 -0.000 0.000 0.182 34 N C 0.082 175.580 175.510 -0.020 0.000 1.079 34 N CA 0.106 53.132 53.050 -0.041 0.000 0.882 34 N CB 0.409 38.902 38.487 0.010 0.000 1.106 34 N HN -0.076 nan 8.380 nan 0.000 0.461 35 S N 0.314 115.994 115.700 -0.033 0.000 2.668 35 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 35 S C -1.981 172.605 174.600 -0.023 0.000 1.170 35 S CA -0.664 57.534 58.200 -0.003 0.000 0.994 35 S CB 0.908 64.132 63.200 0.040 0.000 1.051 35 S HN -0.014 nan 8.310 nan 0.000 0.484 36 Q N 2.480 122.264 119.800 -0.027 0.000 2.325 36 Q HA 0.711 5.051 4.340 -0.000 0.000 0.270 36 Q C -1.172 174.802 176.000 -0.043 0.000 1.020 36 Q CA -0.617 55.166 55.803 -0.033 0.000 0.785 36 Q CB 2.101 30.807 28.738 -0.054 0.000 1.259 36 Q HN 0.481 nan 8.270 nan 0.000 0.452 37 V N 0.840 120.744 119.914 -0.018 0.000 2.789 37 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 37 V C 0.010 176.098 176.094 -0.010 0.000 1.073 37 V CA -0.816 61.452 62.300 -0.055 0.000 0.921 37 V CB 2.200 34.001 31.823 -0.037 0.000 1.009 37 V HN 0.785 nan 8.190 nan 0.000 0.426 38 G N 1.366 110.120 108.800 -0.077 0.000 2.642 38 G HA2 0.932 4.892 3.960 -0.000 0.000 0.293 38 G HA3 0.932 4.892 3.960 -0.000 0.000 0.293 38 G C -1.245 173.652 174.900 -0.004 0.000 1.341 38 G CA -0.312 44.788 45.100 -0.001 0.000 0.916 38 G HN 1.303 nan 8.290 nan 0.000 0.474 39 A N -1.069 121.781 122.820 0.050 0.000 2.574 39 A HA 0.687 5.007 4.320 -0.000 0.000 0.297 39 A C -1.244 176.383 177.584 0.071 0.000 1.062 39 A CA -0.467 51.606 52.037 0.060 0.000 0.686 39 A CB 1.447 20.474 19.000 0.046 0.000 1.285 39 A HN 1.772 nan 8.150 nan 0.000 0.403 40 C N 2.693 122.048 119.300 0.091 0.000 2.535 40 C HA 0.787 5.247 4.460 -0.000 0.000 0.319 40 C C -1.010 174.018 174.990 0.063 0.000 1.171 40 C CA -0.530 58.526 59.018 0.064 0.000 1.394 40 C CB -0.333 27.432 27.740 0.042 0.000 1.990 40 C HN 0.696 nan 8.230 nan 0.000 0.466 41 I N 5.891 126.462 120.570 0.002 0.000 2.377 41 I HA 0.631 4.801 4.170 -0.000 0.000 0.293 41 I C -0.527 175.519 176.117 -0.118 0.000 0.987 41 I CA -0.477 60.804 61.300 -0.032 0.000 1.185 41 I CB 1.778 39.761 38.000 -0.028 0.000 1.341 41 I HN 0.324 nan 8.210 nan 0.000 0.455 42 V N 4.974 124.783 119.914 -0.176 0.000 2.709 42 V HA 0.360 4.480 4.120 -0.000 0.000 0.308 42 V C -0.360 175.605 176.094 -0.216 0.000 1.062 42 V CA -0.862 61.238 62.300 -0.334 0.000 0.901 42 V CB 1.983 33.350 31.823 -0.760 0.000 1.003 42 V HN 0.881 nan 8.190 nan 0.000 0.425 43 N N 2.010 120.597 118.700 -0.187 0.000 2.476 43 N HA 0.181 4.921 4.740 -0.000 0.000 0.287 43 N C 1.203 176.632 175.510 -0.136 0.000 1.262 43 N CA -0.098 52.876 53.050 -0.127 0.000 0.980 43 N CB 0.524 38.959 38.487 -0.086 0.000 1.163 43 N HN 0.577 nan 8.380 nan 0.000 0.592 44 S N -1.575 114.070 115.700 -0.092 0.000 2.474 44 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 44 S C 0.701 175.246 174.600 -0.092 0.000 0.997 44 S CA 0.661 58.814 58.200 -0.079 0.000 0.949 44 S CB -0.641 62.530 63.200 -0.048 0.000 0.766 44 S HN 0.703 nan 8.310 nan 0.000 0.517 45 E N 1.361 121.502 120.200 -0.098 0.000 2.476 45 E HA 0.169 4.518 4.350 -0.000 0.000 0.191 45 E C -0.305 176.189 176.600 -0.177 0.000 1.064 45 E CA -0.264 56.078 56.400 -0.097 0.000 0.866 45 E CB -0.184 29.483 29.700 -0.055 0.000 0.952 45 E HN 0.351 nan 8.360 nan 0.000 0.492 46 N N 1.549 120.094 118.700 -0.258 0.000 2.747 46 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 46 N C -0.938 174.454 175.510 -0.197 0.000 1.107 46 N CA 1.036 53.855 53.050 -0.385 0.000 0.707 46 N CB -1.130 36.755 38.487 -1.003 0.000 1.054 46 N HN 0.281 nan 8.380 nan 0.000 0.555 47 K N 0.512 120.839 120.400 -0.121 0.000 2.172 47 K HA 0.393 4.713 4.320 -0.000 0.000 0.276 47 K C 0.760 177.334 176.600 -0.043 0.000 1.013 47 K CA -0.533 55.745 56.287 -0.014 0.000 0.913 47 K CB 1.313 33.807 32.500 -0.008 0.000 1.055 47 K HN 0.117 nan 8.250 nan 0.000 0.461 48 I N 3.552 124.163 120.570 0.067 0.000 2.517 48 I HA -0.097 4.073 4.170 -0.000 0.000 0.285 48 I C 1.400 177.521 176.117 0.007 0.000 1.106 48 I CA -0.011 61.306 61.300 0.028 0.000 1.402 48 I CB 0.690 38.769 38.000 0.131 0.000 1.399 48 I HN 0.535 nan 8.210 nan 0.000 0.535 49 V N 2.835 122.731 119.914 -0.030 0.000 3.523 49 V HA 0.528 4.648 4.120 -0.000 0.000 0.255 49 V C 0.692 176.783 176.094 -0.004 0.000 1.226 49 V CA 0.419 62.709 62.300 -0.016 0.000 1.092 49 V CB 0.294 32.097 31.823 -0.034 0.000 0.817 49 V HN 0.761 nan 8.190 nan 0.000 0.458 50 G N -0.004 108.793 108.800 -0.004 0.000 2.759 50 G HA2 0.719 4.679 3.960 -0.000 0.000 0.297 50 G HA3 0.719 4.679 3.960 -0.000 0.000 0.297 50 G C -1.704 173.209 174.900 0.020 0.000 1.434 50 G CA -0.622 44.483 45.100 0.008 0.000 0.980 50 G HN 0.177 nan 8.290 nan 0.000 0.531 51 I N 0.481 121.073 120.570 0.036 0.000 2.689 51 I HA 0.785 4.955 4.170 -0.000 0.000 0.299 51 I C 0.427 176.577 176.117 0.054 0.000 1.059 51 I CA -0.765 60.571 61.300 0.059 0.000 1.055 51 I CB 2.774 40.827 38.000 0.087 0.000 1.243 51 I HN 0.741 nan 8.210 nan 0.000 0.425 52 G N 3.654 112.493 108.800 0.067 0.000 2.690 52 G HA2 0.731 4.691 3.960 -0.000 0.000 0.293 52 G HA3 0.731 4.691 3.960 -0.000 0.000 0.293 52 G C -1.998 172.965 174.900 0.105 0.000 1.399 52 G CA -0.470 44.630 45.100 0.001 0.000 0.890 52 G HN 0.576 nan 8.290 nan 0.000 0.485 53 Y N -0.631 119.689 120.300 0.034 0.000 2.588 53 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 53 Y C -0.181 175.755 175.900 0.061 0.000 1.065 53 Y CA -1.920 56.199 58.100 0.030 0.000 1.038 53 Y CB 1.098 39.570 38.460 0.019 0.000 1.297 53 Y HN 0.576 nan 8.280 nan 0.000 0.467 54 N N 0.843 119.676 118.700 0.221 0.000 2.518 54 N HA 0.582 5.322 4.740 -0.000 0.000 0.266 54 N C -0.123 175.551 175.510 0.273 0.000 1.196 54 N CA 0.585 53.752 53.050 0.194 0.000 0.947 54 N CB 1.501 40.100 38.487 0.186 0.000 1.098 54 N HN 1.253 nan 8.380 nan 0.000 0.450 55 G N 0.154 109.104 108.800 0.249 0.000 2.340 55 G HA2 0.289 4.248 3.960 -0.000 0.000 0.299 55 G HA3 0.289 4.248 3.960 -0.000 0.000 0.299 55 G C -1.024 173.999 174.900 0.205 0.000 1.291 55 G CA -0.782 44.535 45.100 0.361 0.000 0.841 55 G HN 0.438 nan 8.290 nan 0.000 0.500 56 M N 0.751 120.448 119.600 0.162 0.000 2.291 56 M HA 0.374 4.854 4.480 -0.000 0.000 0.324 56 M C -2.114 174.193 176.300 0.011 0.000 1.148 56 M CA -1.753 53.544 55.300 -0.005 0.000 1.104 56 M CB 0.195 32.720 32.600 -0.125 0.000 1.483 56 M HN 0.194 nan 8.290 nan 0.000 0.467 57 P HA 0.032 nan 4.420 nan 0.000 0.270 57 P C -0.619 176.676 177.300 -0.008 0.000 1.227 57 P CA -0.127 62.964 63.100 -0.014 0.000 0.788 57 P CB 0.200 31.890 31.700 -0.015 0.000 0.926 58 N N 0.973 119.667 118.700 -0.010 0.000 2.357 58 N HA 0.159 4.899 4.740 -0.000 0.000 0.257 58 N C 1.545 177.054 175.510 -0.001 0.000 1.250 58 N CA 1.692 54.742 53.050 -0.001 0.000 0.862 58 N CB -0.406 38.078 38.487 -0.005 0.000 1.066 58 N HN 0.768 nan 8.380 nan 0.000 0.468 59 G N -0.025 108.778 108.800 0.007 0.000 2.179 59 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 59 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 59 G C 0.409 175.303 174.900 -0.010 0.000 0.977 59 G CA 0.519 45.619 45.100 0.001 0.000 0.641 59 G HN 0.638 nan 8.290 nan 0.000 0.533 60 C N -0.699 118.592 119.300 -0.015 0.000 2.560 60 C HA 0.785 5.244 4.460 -0.000 0.000 0.359 60 C C 1.991 176.959 174.990 -0.038 0.000 2.885 60 C CA 0.448 59.439 59.018 -0.046 0.000 1.861 60 C CB 0.697 28.393 27.740 -0.073 0.000 2.588 60 C HN 1.014 nan 8.230 nan 0.000 0.397 61 S N 1.707 117.350 115.700 -0.095 0.000 3.594 61 S HA -0.199 4.271 4.470 -0.000 0.000 0.157 61 S C 0.256 174.874 174.600 0.031 0.000 0.330 61 S CA 0.537 58.687 58.200 -0.083 0.000 1.475 61 S CB -1.221 61.876 63.200 -0.171 0.000 1.120 61 S HN 0.728 nan 8.310 nan 0.000 0.285 62 D N 2.969 123.375 120.400 0.009 0.000 2.856 62 D HA 0.286 4.925 4.640 -0.000 0.000 0.242 62 D C 1.037 177.360 176.300 0.038 0.000 1.226 62 D CA 1.447 55.467 54.000 0.033 0.000 0.855 62 D CB -1.010 39.798 40.800 0.013 0.000 1.065 62 D HN 0.857 nan 8.370 nan 0.000 0.462 63 D N -1.783 118.658 120.400 0.068 0.000 2.839 63 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 63 D C 1.323 177.622 176.300 -0.003 0.000 0.988 63 D CA 0.948 54.992 54.000 0.073 0.000 1.009 63 D CB -1.706 39.132 40.800 0.063 0.000 1.067 63 D HN 0.235 nan 8.370 nan 0.000 0.444 64 V N -0.395 119.480 119.914 -0.065 0.000 2.599 64 V HA 0.312 4.432 4.120 -0.000 0.000 0.245 64 V C 1.537 177.504 176.094 -0.211 0.000 1.046 64 V CA 1.025 63.256 62.300 -0.115 0.000 1.065 64 V CB 0.057 31.811 31.823 -0.115 0.000 0.703 64 V HN 0.700 nan 8.190 nan 0.000 0.464 65 L N 2.378 123.409 121.223 -0.320 0.000 2.375 65 L HA 0.348 4.687 4.340 -0.000 0.000 0.271 65 L C -2.111 174.462 176.870 -0.495 0.000 1.107 65 L CA -1.681 52.855 54.840 -0.506 0.000 0.806 65 L CB 0.611 42.280 42.059 -0.649 0.000 1.146 65 L HN 0.103 nan 8.230 nan 0.000 0.447 66 P HA -0.002 nan 4.420 nan 0.000 0.275 66 P C -0.597 176.518 177.300 -0.309 0.000 1.227 66 P CA -0.144 62.820 63.100 -0.226 0.000 0.781 66 P CB 0.603 32.259 31.700 -0.074 0.000 0.906 67 W N 1.529 122.815 121.300 -0.023 0.000 3.177 67 W HA 0.128 4.788 4.660 -0.000 0.000 0.309 67 W C 1.332 177.820 176.519 -0.052 0.000 1.224 67 W CA -0.414 56.907 57.345 -0.039 0.000 1.718 67 W CB 0.322 29.766 29.460 -0.027 0.000 1.078 67 W HN 0.285 nan 8.180 nan 0.000 0.618 68 R N 0.608 121.202 120.500 0.157 0.000 2.641 68 R HA 0.325 4.665 4.340 -0.000 0.000 0.269 68 R C 0.683 177.030 176.300 0.078 0.000 1.074 68 R CA -0.192 55.977 56.100 0.114 0.000 1.133 68 R CB 0.661 31.019 30.300 0.096 0.000 1.029 68 R HN 0.073 nan 8.270 nan 0.000 0.488 69 R N -0.098 120.471 120.500 0.116 0.000 2.189 69 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 69 R C 0.123 176.596 176.300 0.289 0.000 1.012 69 R CA 1.190 57.424 56.100 0.222 0.000 1.015 69 R CB 0.512 30.951 30.300 0.231 0.000 0.938 69 R HN 0.894 nan 8.270 nan 0.000 0.472 70 T N -2.276 112.378 114.554 0.166 0.000 2.900 70 T HA 0.865 5.214 4.350 -0.000 0.000 0.295 70 T C -0.659 174.097 174.700 0.093 0.000 1.044 70 T CA -0.716 61.459 62.100 0.125 0.000 0.995 70 T CB 2.461 71.382 68.868 0.088 0.000 1.072 70 T HN 0.087 nan 8.240 nan 0.000 0.473 71 A N 1.068 123.934 122.820 0.076 0.000 2.511 71 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 71 A C 0.860 178.470 177.584 0.044 0.000 1.098 71 A CA -0.118 51.954 52.037 0.059 0.000 0.643 71 A CB 0.595 19.635 19.000 0.067 0.000 1.302 71 A HN 0.860 nan 8.150 nan 0.000 0.446 72 E N 0.650 120.871 120.200 0.036 0.000 2.048 72 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 72 E C 0.125 176.739 176.600 0.023 0.000 1.021 72 E CA 2.028 58.443 56.400 0.026 0.000 0.825 72 E CB -0.199 29.515 29.700 0.023 0.000 0.756 72 E HN 0.740 nan 8.360 nan 0.000 0.454 73 N N -0.635 118.081 118.700 0.027 0.000 2.312 73 N HA 0.030 4.770 4.740 -0.000 0.000 0.296 73 N C 0.616 176.147 175.510 0.035 0.000 1.193 73 N CA -0.413 52.651 53.050 0.023 0.000 0.773 73 N CB 1.176 39.673 38.487 0.016 0.000 1.435 73 N HN 0.005 nan 8.380 nan 0.000 0.484 74 K N -0.049 120.364 120.400 0.022 0.000 2.211 74 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 74 K C 0.827 177.445 176.600 0.031 0.000 1.047 74 K CA 0.988 57.293 56.287 0.030 0.000 0.935 74 K CB -0.350 32.147 32.500 -0.006 0.000 0.728 74 K HN 0.280 nan 8.250 nan 0.000 0.452 75 L N 2.163 123.404 121.223 0.031 0.000 2.353 75 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 75 L C 1.213 178.198 176.870 0.192 0.000 1.133 75 L CA 1.531 56.422 54.840 0.086 0.000 0.798 75 L CB -0.355 41.755 42.059 0.086 0.000 0.922 75 L HN 0.204 nan 8.230 nan 0.000 0.445 76 D N -1.553 118.920 120.400 0.122 0.000 2.339 76 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 76 D C 1.115 177.481 176.300 0.110 0.000 1.050 76 D CA 0.423 54.485 54.000 0.105 0.000 0.856 76 D CB 0.221 41.060 40.800 0.064 0.000 0.922 76 D HN 0.365 nan 8.370 nan 0.000 0.518 77 T N -1.908 112.726 114.554 0.134 0.000 2.936 77 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 77 T C 1.198 175.953 174.700 0.092 0.000 1.003 77 T CA -0.760 61.410 62.100 0.116 0.000 1.005 77 T CB 2.061 71.055 68.868 0.211 0.000 1.097 77 T HN -0.048 nan 8.240 nan 0.000 0.532 78 K N -0.450 119.896 120.400 -0.089 0.000 2.366 78 K HA -0.032 4.287 4.320 -0.000 0.000 0.198 78 K C 1.259 177.749 176.600 -0.183 0.000 1.044 78 K CA 0.727 56.927 56.287 -0.145 0.000 0.973 78 K CB -0.488 31.867 32.500 -0.242 0.000 0.767 78 K HN 0.606 nan 8.250 nan 0.000 0.475 79 Y N 2.000 122.285 120.300 -0.026 0.000 2.224 79 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 79 Y C -0.553 175.214 175.900 -0.222 0.000 1.146 79 Y CA 0.462 58.513 58.100 -0.081 0.000 1.182 79 Y CB -1.323 37.101 38.460 -0.059 0.000 0.983 79 Y HN 0.204 nan 8.280 nan 0.000 0.524 80 P HA -0.099 nan 4.420 nan 0.000 0.230 80 P C 0.193 177.100 177.300 -0.656 0.000 1.158 80 P CA 1.556 64.301 63.100 -0.592 0.000 0.769 80 P CB -0.074 31.061 31.700 -0.942 0.000 0.807 81 Y N -2.684 117.563 120.300 -0.089 0.000 2.526 81 Y HA 0.214 4.764 4.550 -0.000 0.000 0.265 81 Y C 1.213 177.030 175.900 -0.138 0.000 1.092 81 Y CA -0.520 57.502 58.100 -0.131 0.000 1.277 81 Y CB -0.437 37.907 38.460 -0.193 0.000 1.228 81 Y HN -0.311 nan 8.280 nan 0.000 0.507 82 V N 0.972 120.882 119.914 -0.006 0.000 2.775 82 V HA 0.183 4.303 4.120 -0.000 0.000 0.299 82 V C -0.328 175.764 176.094 -0.004 0.000 1.062 82 V CA -0.617 61.684 62.300 0.002 0.000 1.063 82 V CB 0.624 32.475 31.823 0.047 0.000 0.994 82 V HN 0.350 nan 8.190 nan 0.000 0.483 83 C N 6.059 125.380 119.300 0.036 0.000 2.329 83 C HA 0.518 4.978 4.460 -0.000 0.000 0.329 83 C C 0.224 175.287 174.990 0.122 0.000 1.275 83 C CA -0.761 58.260 59.018 0.004 0.000 1.726 83 C CB -0.115 27.619 27.740 -0.009 0.000 2.291 83 C HN 0.993 nan 8.230 nan 0.000 0.514 84 H N 0.923 120.005 119.070 0.021 0.000 2.679 84 H HA 0.214 4.770 4.556 -0.000 0.000 0.369 84 H C 1.264 176.596 175.328 0.006 0.000 1.178 84 H CA 0.047 56.111 56.048 0.028 0.000 1.419 84 H CB 0.916 30.694 29.762 0.026 0.000 1.458 84 H HN 0.861 nan 8.280 nan 0.000 0.605 85 A N 2.782 125.686 122.820 0.138 0.000 1.917 85 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 85 A C 2.058 179.670 177.584 0.047 0.000 1.182 85 A CA 2.110 54.185 52.037 0.064 0.000 0.633 85 A CB -0.464 18.569 19.000 0.054 0.000 0.819 85 A HN 0.831 nan 8.150 nan 0.000 0.448 86 E N -0.315 119.926 120.200 0.069 0.000 2.051 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 86 E C 1.960 178.580 176.600 0.033 0.000 0.991 86 E CA 1.161 57.590 56.400 0.049 0.000 0.799 86 E CB -0.389 29.346 29.700 0.059 0.000 0.748 86 E HN 0.640 nan 8.360 nan 0.000 0.449 87 L N 0.877 122.124 121.223 0.041 0.000 2.012 87 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 87 L C 1.756 178.617 176.870 -0.016 0.000 1.073 87 L CA 1.485 56.329 54.840 0.006 0.000 0.748 87 L CB -0.164 41.890 42.059 -0.009 0.000 0.891 87 L HN 0.137 nan 8.230 nan 0.000 0.431 88 N N 0.235 118.917 118.700 -0.030 0.000 2.142 88 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 88 N C 1.837 177.311 175.510 -0.060 0.000 1.023 88 N CA 1.455 54.459 53.050 -0.076 0.000 0.852 88 N CB -0.432 37.958 38.487 -0.163 0.000 0.998 88 N HN 0.516 nan 8.380 nan 0.000 0.424 89 A N 1.276 124.077 122.820 -0.032 0.000 1.883 89 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 89 A C 2.337 179.915 177.584 -0.010 0.000 1.186 89 A CA 1.107 53.137 52.037 -0.011 0.000 0.624 89 A CB -0.727 18.279 19.000 0.009 0.000 0.822 89 A HN 0.238 nan 8.150 nan 0.000 0.444 90 I N -0.816 119.749 120.570 -0.009 0.000 2.202 90 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 90 I C 2.348 178.458 176.117 -0.012 0.000 1.091 90 I CA 1.108 62.403 61.300 -0.008 0.000 1.368 90 I CB -0.263 37.734 38.000 -0.004 0.000 1.058 90 I HN 0.252 nan 8.210 nan 0.000 0.410 91 M N 0.002 119.591 119.600 -0.019 0.000 2.476 91 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 91 M C 1.239 177.527 176.300 -0.020 0.000 1.079 91 M CA 1.174 56.461 55.300 -0.021 0.000 1.104 91 M CB -1.261 31.323 32.600 -0.028 0.000 1.409 91 M HN 0.213 nan 8.290 nan 0.000 0.467 92 N N 0.965 119.652 118.700 -0.022 0.000 2.398 92 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 92 N C 0.115 175.624 175.510 -0.001 0.000 1.122 92 N CA 0.327 53.368 53.050 -0.014 0.000 0.866 92 N CB 0.645 39.121 38.487 -0.017 0.000 0.970 92 N HN 0.378 nan 8.380 nan 0.000 0.462 98 V N -2.869 117.036 119.914 -0.014 0.000 3.177 98 V HA 0.386 4.506 4.120 -0.000 0.000 0.342 98 V C 0.063 176.144 176.094 -0.023 0.000 1.379 98 V CA -0.442 61.846 62.300 -0.021 0.000 1.191 98 V CB -0.760 31.050 31.823 -0.021 0.000 1.167 98 V HN 0.408 nan 8.190 nan 0.000 0.471 99 K N 1.896 122.286 120.400 -0.018 0.000 2.416 99 K HA 0.497 4.817 4.320 -0.000 0.000 0.283 99 K C 1.223 177.809 176.600 -0.023 0.000 1.037 99 K CA 0.663 56.941 56.287 -0.016 0.000 0.995 99 K CB 0.697 33.191 32.500 -0.010 0.000 0.938 99 K HN 0.709 nan 8.250 nan 0.000 0.475 100 G N 1.935 110.720 108.800 -0.026 0.000 2.141 100 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.242 100 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.242 100 G C 0.267 175.140 174.900 -0.046 0.000 0.982 100 G CA -0.272 44.809 45.100 -0.032 0.000 0.662 100 G HN 0.620 nan 8.290 nan 0.000 0.527 101 C N 0.505 119.774 119.300 -0.052 0.000 2.345 101 C HA 0.843 5.303 4.460 -0.000 0.000 0.369 101 C C 0.984 175.924 174.990 -0.083 0.000 1.273 101 C CA -0.024 58.952 59.018 -0.070 0.000 2.310 101 C CB 1.497 29.198 27.740 -0.066 0.000 2.219 101 C HN 0.567 nan 8.230 nan 0.000 0.587 102 S N 0.845 116.486 115.700 -0.099 0.000 2.503 102 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 102 S C -0.752 173.780 174.600 -0.112 0.000 1.087 102 S CA -0.414 57.707 58.200 -0.130 0.000 1.042 102 S CB 1.387 64.497 63.200 -0.150 0.000 1.043 102 S HN 0.730 nan 8.310 nan 0.000 0.489 103 M N 3.270 122.780 119.600 -0.150 0.000 2.227 103 M HA 0.470 4.950 4.480 -0.000 0.000 0.335 103 M C -2.060 174.159 176.300 -0.135 0.000 1.053 103 M CA -0.617 54.638 55.300 -0.076 0.000 0.973 103 M CB 0.813 33.377 32.600 -0.061 0.000 1.623 103 M HN 0.708 nan 8.290 nan 0.000 0.434 104 Y N 4.638 124.914 120.300 -0.040 0.000 2.367 104 Y HA 0.511 5.061 4.550 -0.000 0.000 0.342 104 Y C -0.050 175.866 175.900 0.026 0.000 0.979 104 Y CA -0.631 57.467 58.100 -0.003 0.000 1.161 104 Y CB 1.037 39.490 38.460 -0.012 0.000 1.155 104 Y HN 0.476 nan 8.280 nan 0.000 0.503 105 V N -0.119 119.894 119.914 0.166 0.000 2.823 105 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 105 V C 0.402 176.607 176.094 0.186 0.000 1.072 105 V CA -0.632 61.745 62.300 0.128 0.000 0.937 105 V CB 1.423 33.292 31.823 0.076 0.000 1.013 105 V HN 0.792 nan 8.190 nan 0.000 0.430 106 A N 3.179 126.031 122.820 0.054 0.000 1.858 106 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 106 A C 0.882 178.586 177.584 0.199 0.000 1.190 106 A CA 1.843 53.908 52.037 0.047 0.000 0.617 106 A CB -0.407 18.353 19.000 -0.401 0.000 0.827 106 A HN 1.073 nan 8.150 nan 0.000 0.443 107 L N -2.091 119.210 121.223 0.131 0.000 2.334 107 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 107 L C -0.534 176.437 176.870 0.168 0.000 1.014 107 L CA -1.094 53.850 54.840 0.174 0.000 0.815 107 L CB 1.177 43.312 42.059 0.126 0.000 1.268 107 L HN 0.313 nan 8.230 nan 0.000 0.428 108 F N 6.053 125.995 119.950 -0.013 0.000 2.608 108 F HA 0.257 4.783 4.527 -0.000 0.000 0.380 108 F C -1.713 174.052 175.800 -0.059 0.000 1.083 108 F CA -0.640 57.255 58.000 -0.176 0.000 1.266 108 F CB 0.191 38.907 39.000 -0.475 0.000 1.076 108 F HN 0.467 nan 8.300 nan 0.000 0.574 109 P HA 0.081 nan 4.420 nan 0.000 0.272 109 P C -0.655 176.631 177.300 -0.023 0.000 1.223 109 P CA -0.653 62.369 63.100 -0.130 0.000 0.784 109 P CB 0.248 31.869 31.700 -0.131 0.000 0.923 110 C N 1.837 121.153 119.300 0.026 0.000 2.639 110 C HA 0.193 4.653 4.460 -0.000 0.000 0.360 110 C C 2.100 177.062 174.990 -0.047 0.000 1.351 110 C CA -0.361 58.673 59.018 0.027 0.000 2.408 110 C CB -0.394 27.399 27.740 0.088 0.000 2.517 110 C HN 0.688 nan 8.230 nan 0.000 0.696 111 N N 1.178 119.832 118.700 -0.077 0.000 2.289 111 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 111 N C 1.133 176.576 175.510 -0.111 0.000 1.016 111 N CA 1.604 54.571 53.050 -0.139 0.000 0.872 111 N CB -0.524 37.888 38.487 -0.125 0.000 0.973 111 N HN 0.819 nan 8.380 nan 0.000 0.433 112 E N 0.896 121.059 120.200 -0.062 0.000 2.072 112 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 112 E C 2.173 178.750 176.600 -0.038 0.000 0.985 112 E CA 0.697 57.063 56.400 -0.056 0.000 0.801 112 E CB -0.645 29.016 29.700 -0.065 0.000 0.750 112 E HN 0.414 nan 8.360 nan 0.000 0.452 113 C N 0.981 120.282 119.300 0.001 0.000 2.435 113 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 113 C C 2.835 177.835 174.990 0.017 0.000 1.321 113 C CA 0.576 59.611 59.018 0.028 0.000 1.752 113 C CB -1.011 26.779 27.740 0.083 0.000 1.959 113 C HN 0.466 nan 8.230 nan 0.000 0.500 114 A N 1.003 123.783 122.820 -0.067 0.000 1.908 114 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 114 A C 2.137 179.688 177.584 -0.056 0.000 1.181 114 A CA 1.817 53.750 52.037 -0.173 0.000 0.627 114 A CB -0.465 18.139 19.000 -0.660 0.000 0.818 114 A HN 0.698 nan 8.150 nan 0.000 0.445 115 K N -1.073 119.282 120.400 -0.075 0.000 2.032 115 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 115 K C 1.877 178.482 176.600 0.008 0.000 1.048 115 K CA 1.419 57.686 56.287 -0.034 0.000 0.927 115 K CB -0.354 32.118 32.500 -0.046 0.000 0.712 115 K HN 0.336 nan 8.250 nan 0.000 0.441 116 L N 1.250 122.479 121.223 0.010 0.000 2.056 116 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 116 L C 2.002 178.897 176.870 0.042 0.000 1.078 116 L CA 1.417 56.267 54.840 0.017 0.000 0.749 116 L CB -0.275 41.788 42.059 0.007 0.000 0.901 116 L HN 0.149 nan 8.230 nan 0.000 0.433 117 I N -0.999 119.618 120.570 0.079 0.000 2.163 117 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 117 I C 2.342 178.523 176.117 0.107 0.000 1.085 117 I CA 1.578 62.939 61.300 0.101 0.000 1.347 117 I CB -0.276 37.831 38.000 0.179 0.000 1.044 117 I HN 0.196 nan 8.210 nan 0.000 0.408 118 I N 0.007 120.672 120.570 0.157 0.000 2.179 118 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 118 I C 2.537 178.693 176.117 0.065 0.000 1.088 118 I CA 1.213 62.591 61.300 0.130 0.000 1.357 118 I CB -0.399 37.682 38.000 0.135 0.000 1.051 118 I HN 0.289 nan 8.210 nan 0.000 0.409 119 Q N 0.412 120.239 119.800 0.045 0.000 2.224 119 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 119 Q C 2.320 178.331 176.000 0.018 0.000 0.970 119 Q CA 1.467 57.285 55.803 0.024 0.000 0.865 119 Q CB -0.453 28.292 28.738 0.013 0.000 0.922 119 Q HN 0.561 nan 8.270 nan 0.000 0.445 120 A N -0.182 122.649 122.820 0.019 0.000 2.119 120 A HA 0.223 4.543 4.320 -0.000 0.000 0.217 120 A C 1.569 179.157 177.584 0.006 0.000 1.153 120 A CA 1.258 53.300 52.037 0.009 0.000 0.692 120 A CB -0.340 18.664 19.000 0.007 0.000 0.799 120 A HN 0.433 nan 8.150 nan 0.000 0.458 121 G N -1.198 107.610 108.800 0.013 0.000 2.141 121 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 121 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 121 G C 0.137 175.033 174.900 -0.007 0.000 0.982 121 G CA 0.122 45.226 45.100 0.006 0.000 0.662 121 G HN 0.468 nan 8.290 nan 0.000 0.527 122 I N 0.336 120.899 120.570 -0.012 0.000 2.648 122 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 122 I C 1.342 177.425 176.117 -0.056 0.000 1.153 122 I CA 0.125 61.401 61.300 -0.041 0.000 1.426 122 I CB 0.821 38.791 38.000 -0.050 0.000 1.381 122 I HN -0.113 nan 8.210 nan 0.000 0.571 123 K N 4.493 124.850 120.400 -0.073 0.000 2.373 123 K HA 0.261 4.580 4.320 -0.000 0.000 0.200 123 K C -0.056 176.478 176.600 -0.111 0.000 1.054 123 K CA 0.294 56.538 56.287 -0.071 0.000 1.065 123 K CB 0.509 32.982 32.500 -0.046 0.000 0.886 123 K HN 0.598 nan 8.250 nan 0.000 0.546 124 E N 0.451 120.563 120.200 -0.146 0.000 2.304 124 E HA 0.295 4.645 4.350 -0.000 0.000 0.277 124 E C -1.571 174.899 176.600 -0.217 0.000 0.898 124 E CA -0.468 55.832 56.400 -0.166 0.000 0.764 124 E CB 2.102 31.723 29.700 -0.133 0.000 1.216 124 E HN -0.279 nan 8.360 nan 0.000 0.419 125 V N 5.627 125.412 119.914 -0.215 0.000 2.448 125 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 125 V C -0.268 175.797 176.094 -0.048 0.000 1.025 125 V CA -0.576 61.612 62.300 -0.186 0.000 0.859 125 V CB 1.436 33.078 31.823 -0.302 0.000 0.988 125 V HN 0.597 nan 8.190 nan 0.000 0.431 126 I N 6.442 126.908 120.570 -0.174 0.000 2.382 126 I HA 0.513 4.683 4.170 -0.000 0.000 0.286 126 I C -0.532 175.602 176.117 0.028 0.000 1.002 126 I CA -0.310 60.878 61.300 -0.185 0.000 1.135 126 I CB 0.946 38.596 38.000 -0.583 0.000 1.288 126 I HN 0.639 nan 8.210 nan 0.000 0.448 127 F N 4.256 124.288 119.950 0.136 0.000 2.538 127 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 127 F C 0.553 176.539 175.800 0.310 0.000 1.066 127 F CA -1.103 57.022 58.000 0.209 0.000 0.946 127 F CB 1.278 40.433 39.000 0.258 0.000 1.199 127 F HN 0.334 nan 8.300 nan 0.000 0.473 128 M N 1.462 121.361 119.600 0.498 0.000 2.191 128 M HA 0.209 4.689 4.480 -0.000 0.000 0.262 128 M C 0.474 177.049 176.300 0.459 0.000 1.083 128 M CA 1.319 56.895 55.300 0.459 0.000 1.154 128 M CB 0.050 32.975 32.600 0.541 0.000 1.344 128 M HN 0.681 nan 8.290 nan 0.000 0.431 129 S N -0.678 115.324 115.700 0.504 0.000 2.536 129 S HA 0.446 4.915 4.470 -0.000 0.000 0.298 129 S C -0.939 173.877 174.600 0.361 0.000 1.083 129 S CA -0.757 57.666 58.200 0.371 0.000 0.995 129 S CB 1.232 64.552 63.200 0.200 0.000 1.058 129 S HN 0.350 nan 8.310 nan 0.000 0.488 130 D N 1.746 122.275 120.400 0.216 0.000 2.908 130 D HA 0.205 4.845 4.640 -0.000 0.000 0.361 130 D C 1.061 177.351 176.300 -0.016 0.000 1.416 130 D CA -0.166 53.858 54.000 0.040 0.000 0.796 130 D CB 0.244 41.048 40.800 0.006 0.000 1.185 130 D HN 0.704 nan 8.370 nan 0.000 0.451 131 K N -0.484 119.837 120.400 -0.132 0.000 2.362 131 K HA -0.119 4.201 4.320 -0.000 0.000 0.200 131 K C 0.102 176.513 176.600 -0.315 0.000 1.046 131 K CA 0.793 56.919 56.287 -0.268 0.000 0.952 131 K CB -0.162 32.096 32.500 -0.403 0.000 0.753 131 K HN 0.124 nan 8.250 nan 0.000 0.466 132 Y N 1.017 121.335 120.300 0.030 0.000 2.746 132 Y HA 0.149 4.698 4.550 -0.000 0.000 0.312 132 Y C 1.742 177.621 175.900 -0.035 0.000 1.117 132 Y CA -1.000 57.102 58.100 0.003 0.000 1.324 132 Y CB -0.619 37.838 38.460 -0.006 0.000 1.173 132 Y HN 0.215 nan 8.280 nan 0.000 0.529 133 H N 0.911 119.956 119.070 -0.041 0.000 2.353 133 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 133 H C 0.541 175.814 175.328 -0.093 0.000 1.103 133 H CA 2.170 58.134 56.048 -0.140 0.000 1.293 133 H CB 0.332 30.012 29.762 -0.136 0.000 1.372 133 H HN 0.369 nan 8.280 nan 0.000 0.501 134 D N 0.807 121.271 120.400 0.107 0.000 2.349 134 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 134 D C 0.973 177.274 176.300 0.001 0.000 1.029 134 D CA 0.314 54.352 54.000 0.064 0.000 0.879 134 D CB 0.020 40.873 40.800 0.089 0.000 0.906 134 D HN 0.345 nan 8.370 nan 0.000 0.528 135 S N 0.587 116.286 115.700 -0.001 0.000 2.584 135 S HA 0.003 4.473 4.470 -0.000 0.000 0.270 135 S C 0.955 175.513 174.600 -0.070 0.000 1.346 135 S CA -0.481 57.703 58.200 -0.027 0.000 1.018 135 S CB 1.598 64.786 63.200 -0.020 0.000 0.899 135 S HN -0.166 nan 8.310 nan 0.000 0.542 136 D N 1.380 121.739 120.400 -0.067 0.000 2.144 136 D HA -0.057 4.582 4.640 -0.000 0.000 0.199 136 D C 1.822 178.068 176.300 -0.089 0.000 0.984 136 D CA 1.507 55.462 54.000 -0.075 0.000 0.834 136 D CB -0.368 40.392 40.800 -0.066 0.000 0.955 136 D HN 0.745 nan 8.370 nan 0.000 0.465 137 E N 0.774 120.924 120.200 -0.084 0.000 2.051 137 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 137 E C 2.049 178.600 176.600 -0.083 0.000 0.991 137 E CA 1.294 57.646 56.400 -0.079 0.000 0.799 137 E CB -0.309 29.351 29.700 -0.066 0.000 0.748 137 E HN 0.236 nan 8.360 nan 0.000 0.449 138 A N 0.245 123.012 122.820 -0.089 0.000 1.898 138 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 138 A C 2.359 179.792 177.584 -0.252 0.000 1.181 138 A CA 1.949 53.902 52.037 -0.140 0.000 0.620 138 A CB -0.986 17.881 19.000 -0.221 0.000 0.819 138 A HN 0.265 nan 8.150 nan 0.000 0.442 139 T N 0.509 114.922 114.554 -0.235 0.000 2.708 139 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 139 T C 2.223 176.825 174.700 -0.163 0.000 1.037 139 T CA 1.693 63.662 62.100 -0.217 0.000 1.146 139 T CB -0.494 68.284 68.868 -0.149 0.000 0.865 139 T HN 0.590 nan 8.240 nan 0.000 0.435 140 A N 1.483 124.219 122.820 -0.140 0.000 1.902 140 A HA 0.154 4.473 4.320 -0.000 0.000 0.217 140 A C 2.665 180.132 177.584 -0.195 0.000 1.181 140 A CA 1.848 53.804 52.037 -0.135 0.000 0.623 140 A CB -1.142 17.788 19.000 -0.116 0.000 0.818 140 A HN 0.511 nan 8.150 nan 0.000 0.443 141 A N -0.124 122.555 122.820 -0.236 0.000 1.883 141 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 141 A C 2.273 179.565 177.584 -0.485 0.000 1.186 141 A CA 1.607 53.385 52.037 -0.431 0.000 0.624 141 A CB -0.497 18.357 19.000 -0.244 0.000 0.822 141 A HN 0.554 nan 8.150 nan 0.000 0.444 142 R N -1.302 119.060 120.500 -0.230 0.000 2.073 142 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 142 R C 2.143 178.477 176.300 0.055 0.000 1.134 142 R CA 1.395 57.418 56.100 -0.129 0.000 0.952 142 R CB -0.656 29.519 30.300 -0.208 0.000 0.850 142 R HN 0.479 nan 8.270 nan 0.000 0.433 143 L N 1.371 122.579 121.223 -0.024 0.000 2.012 143 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 143 L C 2.056 178.941 176.870 0.025 0.000 1.073 143 L CA 1.665 56.517 54.840 0.019 0.000 0.748 143 L CB -0.491 41.555 42.059 -0.022 0.000 0.891 143 L HN 0.136 nan 8.230 nan 0.000 0.431 144 L N -1.928 119.250 121.223 -0.074 0.000 2.017 144 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 144 L C 2.471 179.386 176.870 0.076 0.000 1.073 144 L CA 1.099 55.899 54.840 -0.068 0.000 0.745 144 L CB -0.680 41.261 42.059 -0.197 0.000 0.894 144 L HN 0.192 nan 8.230 nan 0.000 0.432 145 F N 0.546 120.555 119.950 0.099 0.000 2.134 145 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 145 F C 2.488 178.411 175.800 0.206 0.000 1.097 145 F CA 0.956 59.060 58.000 0.174 0.000 1.264 145 F CB -1.182 37.995 39.000 0.295 0.000 1.001 145 F HN 0.142 nan 8.300 nan 0.000 0.479 146 N N 0.149 119.107 118.700 0.429 0.000 2.061 146 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 146 N C 1.936 177.549 175.510 0.173 0.000 1.030 146 N CA 1.655 54.871 53.050 0.278 0.000 0.856 146 N CB -0.556 38.069 38.487 0.230 0.000 1.023 146 N HN 0.273 nan 8.380 nan 0.000 0.424 147 M N -0.226 119.458 119.600 0.141 0.000 2.200 147 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 147 M C 1.903 178.259 176.300 0.094 0.000 1.066 147 M CA 1.252 56.608 55.300 0.093 0.000 1.127 147 M CB -0.060 32.578 32.600 0.064 0.000 1.379 147 M HN 0.118 nan 8.290 nan 0.000 0.420 148 A N -0.319 122.577 122.820 0.126 0.000 2.169 148 A HA 0.348 4.668 4.320 -0.000 0.000 0.212 148 A C 1.651 179.300 177.584 0.109 0.000 1.153 148 A CA 0.862 52.968 52.037 0.116 0.000 0.756 148 A CB -0.699 18.389 19.000 0.146 0.000 0.813 148 A HN 0.647 nan 8.150 nan 0.000 0.471 149 G N -1.433 107.440 108.800 0.122 0.000 2.132 149 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.228 149 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.228 149 G C 0.016 174.958 174.900 0.069 0.000 1.000 149 G CA 0.089 45.239 45.100 0.083 0.000 0.693 149 G HN 0.782 nan 8.290 nan 0.000 0.515 150 V N 2.211 122.194 119.914 0.114 0.000 2.406 150 V HA 0.599 4.719 4.120 -0.000 0.000 0.272 150 V C 1.160 177.266 176.094 0.021 0.000 1.043 150 V CA 0.180 62.489 62.300 0.015 0.000 0.915 150 V CB 1.129 32.911 31.823 -0.068 0.000 0.988 150 V HN 0.693 nan 8.190 nan 0.000 0.466 151 T N 2.805 117.326 114.554 -0.055 0.000 2.904 151 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 151 T C -0.657 174.028 174.700 -0.026 0.000 1.018 151 T CA -0.418 61.621 62.100 -0.100 0.000 1.075 151 T CB 0.992 69.791 68.868 -0.114 0.000 0.986 151 T HN 0.532 nan 8.240 nan 0.000 0.523 152 F N -0.334 119.655 119.950 0.065 0.000 2.574 152 F HA 0.773 5.299 4.527 -0.000 0.000 0.313 152 F C -0.508 175.496 175.800 0.340 0.000 1.130 152 F CA -1.433 56.691 58.000 0.206 0.000 0.936 152 F CB 1.663 40.898 39.000 0.393 0.000 1.219 152 F HN 0.920 nan 8.300 nan 0.000 0.445 153 R N 1.867 122.572 120.500 0.342 0.000 2.651 153 R HA 0.543 4.882 4.340 -0.000 0.000 0.278 153 R C -1.544 174.421 176.300 -0.559 0.000 1.010 153 R CA -1.151 54.966 56.100 0.028 0.000 0.896 153 R CB 2.223 32.502 30.300 -0.036 0.000 1.211 153 R HN 0.766 nan 8.270 nan 0.000 0.456 154 K N 2.231 122.195 120.400 -0.727 0.000 2.350 154 K HA 0.090 4.410 4.320 -0.000 0.000 0.279 154 K C -1.014 175.398 176.600 -0.315 0.000 1.027 154 K CA -0.373 55.353 56.287 -0.935 0.000 0.969 154 K CB 0.479 32.762 32.500 -0.362 0.000 0.954 154 K HN 0.525 nan 8.250 nan 0.000 0.474 155 F N 5.714 125.472 119.950 -0.320 0.000 2.420 155 F HA 0.328 4.855 4.527 -0.001 0.000 0.352 155 F C -0.693 175.076 175.800 -0.051 0.000 1.108 155 F CA -0.755 57.186 58.000 -0.098 0.000 1.162 155 F CB 0.424 39.436 39.000 0.019 0.000 1.118 155 F HN 0.331 nan 8.300 nan 0.000 0.510 156 I N 8.796 128.958 120.570 -0.681 0.000 2.337 156 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 156 I C -2.111 173.452 176.117 -0.923 0.000 1.041 156 I CA -1.908 59.034 61.300 -0.597 0.000 1.199 156 I CB 0.475 38.291 38.000 -0.308 0.000 1.370 156 I HN 0.420 nan 8.210 nan 0.000 0.470 157 P HA 0.191 nan 4.420 nan 0.000 0.275 157 P C -0.011 177.122 177.300 -0.278 0.000 1.227 157 P CA -0.425 62.330 63.100 -0.574 0.000 0.781 157 P CB 1.242 32.827 31.700 -0.192 0.000 0.906 158 K N 0.568 120.858 120.400 -0.184 0.000 2.366 158 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 158 K C 0.561 177.104 176.600 -0.094 0.000 1.044 158 K CA 0.619 56.831 56.287 -0.126 0.000 0.973 158 K CB -0.145 32.288 32.500 -0.111 0.000 0.767 158 K HN 0.635 nan 8.250 nan 0.000 0.475 159 C N -0.871 118.383 119.300 -0.077 0.000 2.535 159 C HA 0.412 4.872 4.460 -0.000 0.000 0.319 159 C C 1.555 176.511 174.990 -0.056 0.000 1.171 159 C CA -1.042 57.938 59.018 -0.062 0.000 1.394 159 C CB 1.413 29.119 27.740 -0.057 0.000 1.990 159 C HN 0.256 nan 8.230 nan 0.000 0.466 160 S N 1.018 116.684 115.700 -0.056 0.000 2.436 160 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 160 S C 0.480 175.040 174.600 -0.067 0.000 1.014 160 S CA 0.710 58.875 58.200 -0.057 0.000 0.950 160 S CB -0.017 63.156 63.200 -0.044 0.000 0.784 160 S HN 0.913 nan 8.310 nan 0.000 0.504 161 K N 0.198 120.563 120.400 -0.058 0.000 2.426 161 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 161 K C -1.907 174.659 176.600 -0.056 0.000 0.941 161 K CA -0.847 55.406 56.287 -0.058 0.000 0.808 161 K CB 1.678 34.152 32.500 -0.043 0.000 1.265 161 K HN 0.212 nan 8.250 nan 0.000 0.432 162 I N 3.300 123.835 120.570 -0.059 0.000 2.478 162 I HA 0.252 4.421 4.170 -0.000 0.000 0.287 162 I C -0.853 175.231 176.117 -0.056 0.000 1.042 162 I CA -1.132 60.136 61.300 -0.053 0.000 1.067 162 I CB 2.146 40.115 38.000 -0.051 0.000 1.233 162 I HN 0.207 nan 8.210 nan 0.000 0.431 163 V N 6.552 126.430 119.914 -0.059 0.000 2.394 163 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 163 V C -0.029 176.006 176.094 -0.099 0.000 1.031 163 V CA -0.601 61.654 62.300 -0.076 0.000 0.881 163 V CB 1.818 33.600 31.823 -0.067 0.000 0.982 163 V HN 0.379 nan 8.190 nan 0.000 0.451 164 I N 3.952 124.432 120.570 -0.150 0.000 2.330 164 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 164 I C -0.232 175.675 176.117 -0.350 0.000 1.025 164 I CA -0.356 60.806 61.300 -0.229 0.000 1.197 164 I CB 1.034 38.873 38.000 -0.270 0.000 1.358 164 I HN 0.578 nan 8.210 nan 0.000 0.467 165 D N 5.514 125.763 120.400 -0.252 0.000 2.381 165 D HA 0.264 4.904 4.640 -0.000 0.000 0.235 165 D C 0.684 176.901 176.300 -0.139 0.000 1.068 165 D CA -0.470 53.400 54.000 -0.217 0.000 0.832 165 D CB 1.051 41.795 40.800 -0.093 0.000 1.101 165 D HN 0.159 nan 8.370 nan 0.000 0.515 166 F N 1.297 121.248 119.950 0.002 0.000 2.293 166 F HA -0.051 4.475 4.527 -0.000 0.000 0.300 166 F C 1.860 177.661 175.800 0.001 0.000 1.086 166 F CA 0.531 58.532 58.000 0.003 0.000 1.375 166 F CB -0.078 38.924 39.000 0.003 0.000 1.045 166 F HN 0.369 nan 8.300 nan 0.000 0.516 167 D N -0.738 119.757 120.400 0.158 0.000 2.355 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.218 167 D C 2.263 178.596 176.300 0.055 0.000 1.004 167 D CA 0.982 55.036 54.000 0.090 0.000 0.880 167 D CB -0.365 40.473 40.800 0.063 0.000 0.911 167 D HN 0.289 nan 8.370 nan 0.000 0.528 168 S N 0.547 116.275 115.700 0.045 0.000 2.399 168 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 168 S C 1.987 176.604 174.600 0.029 0.000 1.022 168 S CA 0.284 58.498 58.200 0.024 0.000 0.983 168 S CB -0.290 62.915 63.200 0.007 0.000 0.803 168 S HN 0.160 nan 8.310 nan 0.000 0.480 169 I N 2.461 123.059 120.570 0.047 0.000 2.315 169 I HA -0.005 4.165 4.170 -0.000 0.000 0.248 169 I C 0.764 176.897 176.117 0.027 0.000 1.117 169 I CA 0.565 61.888 61.300 0.039 0.000 1.404 169 I CB -0.483 37.548 38.000 0.052 0.000 1.071 169 I HN 0.274 nan 8.210 nan 0.000 0.419 170 N N 0.000 118.718 118.700 0.030 0.000 1.763 170 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 170 N CA 0.000 53.063 53.050 0.021 0.000 0.885 170 N CB 0.000 38.501 38.487 0.023 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667