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 3n7o_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGTECKPH SRPYMAYLEI NGPSKFcGGF LIRRNFVLTA AHcAGRXSIT DATA SEQUENCE VTLGAHNITE XEETWQKLEV IKQFRHPKYN TSTLHHDIML LKLKEKASLT DATA SEQUENCE LAVGTLPFPS XXXFVPPGRM cRVAGWGRTG VLKXPGSDTL QEVKLRLMDP DATA SEQUENCE QAcSXXHFRD FHNLQLcVGR KTKSAFKGDS GGPLLcAXXX XGAAQGIVSY DATA SEQUENCE GRSDAKXXPP AVFTRISHYQ PWINQILQAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.190 176.117 0.121 0.000 1.063 16 I CA 0.000 61.389 61.300 0.149 0.000 1.566 16 I CB 0.000 38.048 38.000 0.081 0.000 1.214 17 I N 3.930 124.554 120.570 0.091 0.000 2.404 17 I HA 0.552 4.722 4.170 0.001 0.000 0.293 17 I C 1.136 177.263 176.117 0.017 0.000 0.992 17 I CA -0.215 61.102 61.300 0.028 0.000 1.149 17 I CB 1.879 39.848 38.000 -0.051 0.000 1.315 17 I HN 0.899 nan 8.210 nan 0.000 0.446 18 G N 3.970 112.775 108.800 0.008 0.000 2.160 18 G HA2 -0.177 3.783 3.960 0.001 0.000 0.251 18 G HA3 -0.177 3.783 3.960 0.001 0.000 0.251 18 G C 0.327 175.233 174.900 0.010 0.000 1.008 18 G CA 0.140 45.243 45.100 0.004 0.000 0.724 18 G HN 0.991 nan 8.290 nan 0.000 0.514 19 G N -1.249 107.560 108.800 0.016 0.000 2.671 19 G HA2 0.921 4.882 3.960 0.001 0.000 0.275 19 G HA3 0.921 4.882 3.960 0.001 0.000 0.275 19 G C 0.145 175.049 174.900 0.006 0.000 1.368 19 G CA 0.591 45.698 45.100 0.011 0.000 1.044 19 G HN 1.380 nan 8.290 nan 0.000 0.543 20 T N -2.726 111.829 114.554 0.001 0.000 2.906 20 T HA 0.559 4.910 4.350 0.001 0.000 0.295 20 T C -0.456 174.243 174.700 -0.002 0.000 1.075 20 T CA -0.673 61.428 62.100 0.001 0.000 1.005 20 T CB 2.217 71.085 68.868 0.000 0.000 1.136 20 T HN 0.598 nan 8.240 nan 0.000 0.498 21 E N 0.308 120.514 120.200 0.011 0.000 2.376 21 E HA 0.233 4.583 4.350 0.001 0.000 0.266 21 E C -0.338 176.283 176.600 0.036 0.000 1.009 21 E CA -0.757 55.662 56.400 0.032 0.000 0.902 21 E CB 0.283 30.025 29.700 0.070 0.000 0.972 21 E HN 0.703 nan 8.360 nan 0.000 0.439 22 C N 4.572 123.905 119.300 0.055 0.000 2.689 22 C HA 0.064 4.525 4.460 0.001 0.000 0.409 22 C C 0.668 175.633 174.990 -0.042 0.000 1.293 22 C CA -0.306 58.718 59.018 0.010 0.000 2.136 22 C CB -0.076 27.655 27.740 -0.015 0.000 2.719 22 C HN 0.763 nan 8.230 nan 0.000 0.644 23 K N 3.142 123.487 120.400 -0.093 0.000 2.447 23 K HA 0.077 4.398 4.320 0.001 0.000 0.281 23 K C -2.333 174.091 176.600 -0.293 0.000 1.031 23 K CA -0.650 55.543 56.287 -0.156 0.000 1.019 23 K CB 0.159 32.607 32.500 -0.087 0.000 0.918 23 K HN 0.332 nan 8.250 nan 0.000 0.476 24 P HA -0.082 nan 4.420 nan 0.000 0.262 24 P C -1.028 176.040 177.300 -0.387 0.000 1.182 24 P CA 0.558 63.174 63.100 -0.808 0.000 0.761 24 P CB 0.313 31.546 31.700 -0.777 0.000 0.795 25 H N 0.132 119.159 119.070 -0.073 0.000 3.211 25 H HA -0.149 4.408 4.556 0.001 0.000 0.240 25 H C 1.095 176.389 175.328 -0.057 0.000 1.148 25 H CA 1.291 57.323 56.048 -0.026 0.000 1.160 25 H CB -2.124 27.640 29.762 0.002 0.000 1.232 25 H HN 0.550 nan 8.280 nan 0.000 0.321 26 S N 0.141 115.823 115.700 -0.030 0.000 2.561 26 S HA 0.072 4.542 4.470 0.001 0.000 0.225 26 S C 1.027 175.581 174.600 -0.078 0.000 0.977 26 S CA 0.117 58.297 58.200 -0.033 0.000 0.926 26 S CB 0.290 63.464 63.200 -0.044 0.000 0.769 26 S HN 0.404 nan 8.310 nan 0.000 0.533 27 R N 1.299 121.690 120.500 -0.183 0.000 2.651 27 R HA 0.293 4.634 4.340 0.001 0.000 0.282 27 R C -2.635 173.272 176.300 -0.655 0.000 1.565 27 R CA -1.565 54.234 56.100 -0.502 0.000 1.661 27 R CB 0.956 30.963 30.300 -0.489 0.000 1.189 27 R HN 0.248 nan 8.270 nan 0.000 0.621 28 P HA -0.096 nan 4.420 nan 0.000 0.237 28 P C 0.390 177.644 177.300 -0.078 0.000 1.178 28 P CA 0.727 63.757 63.100 -0.117 0.000 0.766 28 P CB -0.013 31.697 31.700 0.017 0.000 0.876 29 Y N -3.747 116.619 120.300 0.110 0.000 2.511 29 Y HA 0.289 4.839 4.550 0.001 0.000 0.279 29 Y C 0.961 176.974 175.900 0.189 0.000 1.157 29 Y CA -0.647 57.535 58.100 0.137 0.000 1.300 29 Y CB -1.129 37.408 38.460 0.128 0.000 1.052 29 Y HN -0.215 nan 8.280 nan 0.000 0.529 30 M N 2.132 121.708 119.600 -0.040 0.000 2.238 30 M HA 0.352 4.832 4.480 0.001 0.000 0.350 30 M C 0.000 176.487 176.300 0.312 0.000 1.321 30 M CA -0.470 54.950 55.300 0.199 0.000 1.097 30 M CB 0.294 32.929 32.600 0.059 0.000 1.713 30 M HN 0.390 nan 8.290 nan 0.000 0.455 31 A N 4.794 127.834 122.820 0.368 0.000 2.342 31 A HA 0.587 4.907 4.320 0.001 0.000 0.323 31 A C -1.516 176.233 177.584 0.274 0.000 1.125 31 A CA -0.611 51.572 52.037 0.243 0.000 0.785 31 A CB 0.946 20.036 19.000 0.149 0.000 1.221 31 A HN 0.741 nan 8.150 nan 0.000 0.463 32 Y N 2.454 122.659 120.300 -0.157 0.000 2.328 32 Y HA 0.603 5.153 4.550 0.001 0.000 0.337 32 Y C -1.245 174.524 175.900 -0.219 0.000 1.008 32 Y CA -0.801 57.072 58.100 -0.380 0.000 1.129 32 Y CB 1.085 38.895 38.460 -1.082 0.000 1.185 32 Y HN 0.493 nan 8.280 nan 0.000 0.476 33 L N 6.267 127.174 121.223 -0.526 0.000 2.287 33 L HA 0.381 4.722 4.340 0.001 0.000 0.287 33 L C -0.622 176.001 176.870 -0.411 0.000 1.022 33 L CA -0.435 54.208 54.840 -0.329 0.000 0.814 33 L CB 1.641 43.584 42.059 -0.193 0.000 1.217 33 L HN 0.632 nan 8.230 nan 0.000 0.420 34 E N 4.128 124.208 120.200 -0.200 0.000 2.134 34 E HA 0.571 4.922 4.350 0.001 0.000 0.278 34 E C -0.564 175.996 176.600 -0.066 0.000 0.959 34 E CA -0.241 56.105 56.400 -0.089 0.000 0.783 34 E CB 1.717 31.423 29.700 0.011 0.000 1.095 34 E HN 0.420 nan 8.360 nan 0.000 0.399 35 I N 1.591 122.128 120.570 -0.054 0.000 3.730 35 I HA 0.196 4.366 4.170 0.001 0.000 0.273 35 I C 0.922 177.018 176.117 -0.034 0.000 1.166 35 I CA -0.860 60.406 61.300 -0.057 0.000 1.156 35 I CB 0.575 38.527 38.000 -0.080 0.000 1.385 35 I HN 0.363 nan 8.210 nan 0.000 0.486 36 N N 1.072 119.766 118.700 -0.009 0.000 2.593 36 N HA -0.313 4.428 4.740 0.001 0.000 0.227 36 N C 0.890 176.396 175.510 -0.006 0.000 0.988 36 N CA 2.365 55.411 53.050 -0.006 0.000 1.247 36 N CB -0.865 37.620 38.487 -0.004 0.000 1.102 36 N HN 1.046 nan 8.380 nan 0.000 0.635 37 G N -2.537 106.259 108.800 -0.007 0.000 2.796 37 G HA2 -0.162 3.799 3.960 0.001 0.000 0.198 37 G HA3 -0.162 3.799 3.960 0.001 0.000 0.198 37 G C -2.366 172.533 174.900 -0.002 0.000 1.062 37 G CA -0.124 44.974 45.100 -0.005 0.000 0.752 37 G HN 0.463 nan 8.290 nan 0.000 0.487 38 P HA 0.415 nan 4.420 nan 0.000 0.266 38 P C 0.310 177.612 177.300 0.003 0.000 1.195 38 P CA 0.650 63.752 63.100 0.003 0.000 0.768 38 P CB 1.120 32.821 31.700 0.002 0.000 0.838 39 S N 1.819 117.527 115.700 0.014 0.000 2.610 39 S HA 0.553 5.024 4.470 0.001 0.000 0.273 39 S C -0.307 174.304 174.600 0.017 0.000 1.274 39 S CA -0.611 57.600 58.200 0.018 0.000 1.023 39 S CB 1.367 64.591 63.200 0.039 0.000 0.962 39 S HN 0.522 nan 8.310 nan 0.000 0.523 40 K N 0.579 120.982 120.400 0.004 0.000 2.512 40 K HA 0.618 4.939 4.320 0.001 0.000 0.263 40 K C -1.608 174.988 176.600 -0.007 0.000 0.966 40 K CA -1.075 55.190 56.287 -0.037 0.000 0.851 40 K CB 1.463 33.914 32.500 -0.082 0.000 1.395 40 K HN 0.770 nan 8.250 nan 0.000 0.440 41 F N -0.025 119.849 119.950 -0.126 0.000 2.577 41 F HA 0.821 5.348 4.527 0.001 0.000 0.318 41 F C -1.222 174.435 175.800 -0.239 0.000 1.065 41 F CA -0.667 57.169 58.000 -0.273 0.000 0.929 41 F CB 1.531 40.314 39.000 -0.361 0.000 1.237 41 F HN 0.421 nan 8.300 nan 0.000 0.468 42 c N 0.967 119.515 118.600 -0.085 0.000 3.291 42 c HA 0.883 5.454 4.570 0.001 0.000 0.316 42 c C 0.587 174.710 174.090 0.055 0.000 1.391 42 c CA -0.398 55.893 56.329 -0.063 0.000 1.394 42 c CB 1.703 44.122 42.510 -0.151 0.000 1.744 42 c HN 1.275 nan 8.230 nan 0.000 0.461 43 G N -0.321 108.576 108.800 0.162 0.000 2.522 43 G HA2 0.748 4.708 3.960 0.001 0.000 0.304 43 G HA3 0.748 4.708 3.960 0.001 0.000 0.304 43 G C -0.215 174.806 174.900 0.202 0.000 1.210 43 G CA 0.313 45.578 45.100 0.276 0.000 0.960 43 G HN 1.389 nan 8.290 nan 0.000 0.497 44 G N -1.808 107.171 108.800 0.299 0.000 2.488 44 G HA2 0.684 4.645 3.960 0.001 0.000 0.301 44 G HA3 0.684 4.645 3.960 0.001 0.000 0.301 44 G C -1.623 173.562 174.900 0.474 0.000 1.339 44 G CA -0.495 44.775 45.100 0.283 0.000 0.803 44 G HN 1.286 nan 8.290 nan 0.000 0.482 45 F N -1.633 118.413 119.950 0.161 0.000 2.608 45 F HA 0.758 5.285 4.527 0.001 0.000 0.309 45 F C -1.153 174.740 175.800 0.154 0.000 1.103 45 F CA -1.628 56.490 58.000 0.196 0.000 0.954 45 F CB 1.538 40.658 39.000 0.200 0.000 1.267 45 F HN 0.486 nan 8.300 nan 0.000 0.444 46 L N 4.585 125.975 121.223 0.278 0.000 2.361 46 L HA 0.440 4.780 4.340 0.001 0.000 0.278 46 L C 0.554 177.520 176.870 0.159 0.000 1.113 46 L CA 0.061 55.002 54.840 0.169 0.000 0.849 46 L CB 0.647 42.813 42.059 0.179 0.000 1.155 46 L HN 0.844 nan 8.230 nan 0.000 0.452 47 I N 0.661 121.298 120.570 0.112 0.000 4.312 47 I HA 0.411 4.581 4.170 0.001 0.000 0.324 47 I C 0.445 176.652 176.117 0.150 0.000 1.298 47 I CA -0.176 61.192 61.300 0.113 0.000 1.231 47 I CB 0.084 38.168 38.000 0.140 0.000 1.152 47 I HN 0.383 nan 8.210 nan 0.000 0.421 48 R N 1.106 121.710 120.500 0.173 0.000 2.855 48 R HA 0.490 4.831 4.340 0.001 0.000 0.266 48 R C 0.387 176.778 176.300 0.152 0.000 1.034 48 R CA -0.782 55.419 56.100 0.167 0.000 0.944 48 R CB 1.208 31.636 30.300 0.213 0.000 1.219 48 R HN -0.022 nan 8.270 nan 0.000 0.474 49 R N 0.873 121.445 120.500 0.120 0.000 2.127 49 R HA -0.147 4.193 4.340 0.001 0.000 0.238 49 R C 0.812 177.151 176.300 0.066 0.000 1.134 49 R CA 2.023 58.175 56.100 0.086 0.000 0.975 49 R CB -0.034 30.306 30.300 0.067 0.000 0.865 49 R HN 0.496 nan 8.270 nan 0.000 0.447 50 N N -0.878 117.871 118.700 0.082 0.000 2.291 50 N HA 0.042 4.782 4.740 0.001 0.000 0.244 50 N C -0.915 174.481 175.510 -0.190 0.000 1.216 50 N CA -0.123 52.903 53.050 -0.040 0.000 0.879 50 N CB 0.287 38.729 38.487 -0.075 0.000 1.167 50 N HN -0.055 nan 8.380 nan 0.000 0.515 51 F N -0.035 119.925 119.950 0.018 0.000 2.561 51 F HA 0.514 5.041 4.527 0.001 0.000 0.313 51 F C -0.420 175.375 175.800 -0.008 0.000 1.126 51 F CA -0.924 57.081 58.000 0.009 0.000 0.918 51 F CB 2.339 41.333 39.000 -0.009 0.000 1.199 51 F HN -0.278 nan 8.300 nan 0.000 0.444 52 V N 4.709 124.699 119.914 0.127 0.000 2.581 52 V HA 0.474 4.595 4.120 0.001 0.000 0.303 52 V C -0.868 175.201 176.094 -0.042 0.000 1.041 52 V CA -0.801 61.508 62.300 0.015 0.000 0.907 52 V CB 2.010 33.828 31.823 -0.008 0.000 0.994 52 V HN 0.499 nan 8.190 nan 0.000 0.442 53 L N 4.133 125.163 121.223 -0.322 0.000 2.322 53 L HA 0.872 5.212 4.340 0.001 0.000 0.279 53 L C -0.006 176.600 176.870 -0.439 0.000 1.036 53 L CA 0.964 55.553 54.840 -0.418 0.000 0.807 53 L CB 1.791 43.426 42.059 -0.707 0.000 1.226 53 L HN 0.896 nan 8.230 nan 0.000 0.433 54 T N 2.513 116.987 114.554 -0.134 0.000 2.648 54 T HA 0.774 5.124 4.350 0.001 0.000 0.304 54 T C -1.498 173.207 174.700 0.008 0.000 1.312 54 T CA -0.001 62.083 62.100 -0.027 0.000 1.023 54 T CB 0.836 69.680 68.868 -0.041 0.000 1.612 54 T HN 0.860 nan 8.240 nan 0.000 0.487 55 A N 0.526 123.322 122.820 -0.040 0.000 2.327 55 A HA 0.737 5.058 4.320 0.001 0.000 0.283 55 A C 1.472 178.981 177.584 -0.124 0.000 1.127 55 A CA 0.290 52.291 52.037 -0.059 0.000 0.810 55 A CB 0.351 19.280 19.000 -0.119 0.000 1.066 55 A HN 1.257 nan 8.150 nan 0.000 0.492 56 A N 1.101 123.886 122.820 -0.059 0.000 2.019 56 A HA -0.135 4.186 4.320 0.001 0.000 0.219 56 A C 1.705 179.115 177.584 -0.291 0.000 1.164 56 A CA 1.664 53.568 52.037 -0.221 0.000 0.644 56 A CB -0.912 17.884 19.000 -0.340 0.000 0.805 56 A HN 1.072 nan 8.150 nan 0.000 0.449 57 H N -2.084 116.970 119.070 -0.027 0.000 2.563 57 H HA 0.012 4.569 4.556 0.001 0.000 0.272 57 H C 1.022 176.325 175.328 -0.042 0.000 1.005 57 H CA 1.132 57.204 56.048 0.040 0.000 1.171 57 H CB -0.638 29.214 29.762 0.149 0.000 1.351 57 H HN 0.395 nan 8.280 nan 0.000 0.602 58 c N 1.814 120.164 118.600 -0.416 0.000 2.673 58 c HA 0.567 5.138 4.570 0.001 0.000 0.274 58 c C 1.644 175.624 174.090 -0.184 0.000 1.276 58 c CA -0.071 56.067 56.329 -0.318 0.000 1.701 58 c CB -1.323 40.982 42.510 -0.342 0.000 1.836 58 c HN 0.683 nan 8.230 nan 0.000 0.596 59 A N 0.764 123.481 122.820 -0.171 0.000 2.406 59 A HA 0.617 4.937 4.320 0.001 0.000 0.243 59 A C 0.612 178.136 177.584 -0.101 0.000 1.082 59 A CA 0.798 52.751 52.037 -0.140 0.000 0.786 59 A CB 0.021 18.916 19.000 -0.174 0.000 1.029 59 A HN 0.612 nan 8.150 nan 0.000 0.495 60 G N -0.289 108.459 108.800 -0.087 0.000 2.706 60 G HA2 0.510 4.471 3.960 0.001 0.000 0.307 60 G HA3 0.510 4.471 3.960 0.001 0.000 0.307 60 G C -0.383 174.480 174.900 -0.061 0.000 1.307 60 G CA -0.661 44.400 45.100 -0.065 0.000 0.790 60 G HN 0.888 nan 8.290 nan 0.000 0.503 64 I N 1.220 121.754 120.570 -0.061 0.000 2.656 64 I HA 0.553 4.724 4.170 0.001 0.000 0.292 64 I C -0.781 175.302 176.117 -0.058 0.000 1.144 64 I CA -0.523 60.738 61.300 -0.064 0.000 1.038 64 I CB 2.788 40.742 38.000 -0.077 0.000 1.244 64 I HN 0.750 nan 8.210 nan 0.000 0.420 65 T N 4.756 119.278 114.554 -0.053 0.000 2.841 65 T HA 0.532 4.883 4.350 0.001 0.000 0.283 65 T C -0.554 174.112 174.700 -0.057 0.000 1.000 65 T CA -0.560 61.513 62.100 -0.044 0.000 0.977 65 T CB 1.998 70.852 68.868 -0.023 0.000 0.979 65 T HN 0.419 nan 8.240 nan 0.000 0.446 66 V N 1.185 121.065 119.914 -0.057 0.000 2.513 66 V HA 0.828 4.949 4.120 0.001 0.000 0.299 66 V C -0.287 175.753 176.094 -0.088 0.000 1.035 66 V CA -0.515 61.745 62.300 -0.066 0.000 0.889 66 V CB 1.621 33.415 31.823 -0.048 0.000 0.988 66 V HN 0.821 nan 8.190 nan 0.000 0.440 67 T N 7.059 121.528 114.554 -0.141 0.000 2.772 67 T HA 0.661 5.012 4.350 0.001 0.000 0.288 67 T C -0.270 174.267 174.700 -0.273 0.000 0.994 67 T CA -0.213 61.706 62.100 -0.301 0.000 0.951 67 T CB 0.792 69.292 68.868 -0.613 0.000 0.933 67 T HN 0.659 nan 8.240 nan 0.000 0.447 68 L N 1.628 122.734 121.223 -0.195 0.000 2.334 68 L HA 0.702 5.042 4.340 0.001 0.000 0.270 68 L C 1.359 178.164 176.870 -0.108 0.000 1.018 68 L CA -0.821 53.970 54.840 -0.081 0.000 0.811 68 L CB 1.197 43.254 42.059 -0.002 0.000 1.271 68 L HN 0.885 nan 8.230 nan 0.000 0.443 69 G N 1.034 109.846 108.800 0.020 0.000 2.148 69 G HA2 -0.196 3.764 3.960 0.001 0.000 0.254 69 G HA3 -0.196 3.764 3.960 0.001 0.000 0.254 69 G C 0.135 175.185 174.900 0.249 0.000 0.981 69 G CA 0.115 45.296 45.100 0.135 0.000 0.670 69 G HN 0.931 nan 8.290 nan 0.000 0.528 70 A N -1.160 121.688 122.820 0.047 0.000 2.293 70 A HA 0.846 5.167 4.320 0.001 0.000 0.302 70 A C 0.482 178.294 177.584 0.380 0.000 1.119 70 A CA 0.793 52.887 52.037 0.096 0.000 0.823 70 A CB 1.120 19.818 19.000 -0.504 0.000 1.097 70 A HN 0.923 nan 8.150 nan 0.000 0.491 71 H N 0.836 120.078 119.070 0.287 0.000 2.162 71 H HA 0.200 4.756 4.556 0.001 0.000 0.228 71 H C 0.266 175.780 175.328 0.311 0.000 0.941 71 H CA 0.623 56.771 56.048 0.166 0.000 1.213 71 H CB 0.216 29.897 29.762 -0.134 0.000 1.318 71 H HN 0.583 nan 8.280 nan 0.000 0.496 72 N N 1.395 120.187 118.700 0.153 0.000 2.406 72 N HA 0.017 4.757 4.740 0.001 0.000 0.251 72 N C 0.465 176.061 175.510 0.143 0.000 1.069 72 N CA -0.019 53.076 53.050 0.076 0.000 0.947 72 N CB 0.527 39.066 38.487 0.086 0.000 1.111 72 N HN 0.482 nan 8.380 nan 0.000 0.497 73 I N 3.293 123.823 120.570 -0.067 0.000 3.291 73 I HA -0.072 4.099 4.170 0.001 0.000 0.279 73 I C 1.784 177.837 176.117 -0.107 0.000 1.294 73 I CA 0.954 62.054 61.300 -0.333 0.000 1.428 73 I CB -0.221 37.004 38.000 -1.292 0.000 1.070 73 I HN 0.690 nan 8.210 nan 0.000 0.478 74 T N -3.329 111.195 114.554 -0.049 0.000 3.086 74 T HA 0.177 4.527 4.350 0.001 0.000 0.250 74 T C 0.724 175.404 174.700 -0.033 0.000 1.074 74 T CA -0.096 61.982 62.100 -0.036 0.000 0.988 74 T CB 0.025 68.862 68.868 -0.051 0.000 0.988 74 T HN 0.431 nan 8.240 nan 0.000 0.530 78 E N -0.069 119.502 120.200 -1.050 0.000 4.286 78 E HA 0.205 4.556 4.350 0.001 0.000 0.240 78 E C 0.107 176.598 176.600 -0.181 0.000 1.038 78 E CA 0.081 56.285 56.400 -0.327 0.000 1.074 78 E CB 0.304 30.014 29.700 0.017 0.000 2.386 78 E HN 0.797 nan 8.360 nan 0.000 0.487 79 T N -1.372 113.227 114.554 0.075 0.000 9.014 79 T HA -0.289 4.061 4.350 0.001 0.000 0.409 79 T C 0.083 174.925 174.700 0.238 0.000 1.513 79 T CA 1.538 63.686 62.100 0.080 0.000 2.487 79 T CB -1.709 67.108 68.868 -0.086 0.000 2.967 79 T HN 0.259 nan 8.240 nan 0.000 1.259 80 W N 2.915 124.220 121.300 0.008 0.000 2.223 80 W HA 0.541 5.202 4.660 0.001 0.000 0.334 80 W C 0.753 177.279 176.519 0.011 0.000 1.334 80 W CA -0.473 56.884 57.345 0.021 0.000 1.246 80 W CB 0.093 29.559 29.460 0.009 0.000 1.184 80 W HN 0.413 nan 8.180 nan 0.000 0.563 81 Q N 2.878 122.764 119.800 0.143 0.000 2.303 81 Q HA 0.255 4.596 4.340 0.001 0.000 0.267 81 Q C -0.701 175.315 176.000 0.026 0.000 1.011 81 Q CA -0.889 54.965 55.803 0.085 0.000 0.740 81 Q CB 2.308 31.077 28.738 0.052 0.000 1.250 81 Q HN 0.285 nan 8.270 nan 0.000 0.458 82 K N 3.837 124.270 120.400 0.055 0.000 2.293 82 K HA 0.540 4.860 4.320 0.001 0.000 0.267 82 K C -1.313 175.293 176.600 0.010 0.000 1.010 82 K CA -0.265 56.031 56.287 0.015 0.000 0.875 82 K CB 0.688 33.233 32.500 0.076 0.000 1.106 82 K HN 0.513 nan 8.250 nan 0.000 0.450 83 L N 3.422 124.635 121.223 -0.015 0.000 2.386 83 L HA 0.397 4.738 4.340 0.001 0.000 0.271 83 L C -0.269 176.582 176.870 -0.032 0.000 0.993 83 L CA -0.968 53.860 54.840 -0.020 0.000 0.819 83 L CB 2.153 44.197 42.059 -0.025 0.000 1.294 83 L HN 0.600 nan 8.230 nan 0.000 0.414 84 E N 1.386 121.567 120.200 -0.033 0.000 2.366 84 E HA 0.252 4.602 4.350 0.001 0.000 0.266 84 E C -0.868 175.695 176.600 -0.062 0.000 1.051 84 E CA -0.559 55.815 56.400 -0.043 0.000 0.884 84 E CB 1.812 31.490 29.700 -0.036 0.000 1.006 84 E HN 0.195 nan 8.360 nan 0.000 0.417 85 V N 3.779 123.650 119.914 -0.071 0.000 2.461 85 V HA -0.005 4.115 4.120 0.001 0.000 0.275 85 V C 0.781 176.817 176.094 -0.098 0.000 1.047 85 V CA 0.125 62.370 62.300 -0.093 0.000 0.955 85 V CB 1.105 32.874 31.823 -0.091 0.000 0.988 85 V HN 0.666 nan 8.190 nan 0.000 0.471 86 I N 3.953 124.455 120.570 -0.114 0.000 3.228 86 I HA 0.244 4.415 4.170 0.001 0.000 0.279 86 I C 0.819 176.852 176.117 -0.140 0.000 1.221 86 I CA 1.029 62.265 61.300 -0.106 0.000 1.458 86 I CB 0.044 37.990 38.000 -0.090 0.000 1.105 86 I HN 0.611 nan 8.210 nan 0.000 0.445 87 K N 0.312 120.599 120.400 -0.188 0.000 2.543 87 K HA 0.395 4.715 4.320 0.001 0.000 0.255 87 K C -1.343 175.023 176.600 -0.390 0.000 0.934 87 K CA -0.576 55.512 56.287 -0.331 0.000 0.810 87 K CB 1.315 33.548 32.500 -0.444 0.000 1.315 87 K HN -0.009 nan 8.250 nan 0.000 0.433 88 Q N 2.772 122.320 119.800 -0.421 0.000 2.293 88 Q HA 0.403 4.743 4.340 0.001 0.000 0.261 88 Q C -1.236 174.525 176.000 -0.399 0.000 0.960 88 Q CA -0.576 55.062 55.803 -0.274 0.000 0.882 88 Q CB 1.447 30.090 28.738 -0.158 0.000 1.275 88 Q HN 0.364 nan 8.270 nan 0.000 0.445 89 F N 1.744 121.754 119.950 0.100 0.000 2.363 89 F HA 0.372 4.900 4.527 0.001 0.000 0.366 89 F C 0.313 176.276 175.800 0.270 0.000 1.083 89 F CA -0.725 57.380 58.000 0.176 0.000 1.176 89 F CB 0.758 39.863 39.000 0.175 0.000 1.432 89 F HN 0.223 nan 8.300 nan 0.000 0.482 90 R N 0.851 121.499 120.500 0.246 0.000 2.543 90 R HA 0.074 4.414 4.340 0.001 0.000 0.277 90 R C 0.469 176.874 176.300 0.175 0.000 1.074 90 R CA -0.518 55.659 56.100 0.129 0.000 1.076 90 R CB 0.439 30.684 30.300 -0.091 0.000 0.993 90 R HN 0.517 nan 8.270 nan 0.000 0.459 91 H N 4.551 123.525 119.070 -0.159 0.000 3.094 91 H HA -0.032 4.525 4.556 0.001 0.000 0.320 91 H C -1.574 173.665 175.328 -0.148 0.000 1.000 91 H CA -0.850 54.889 56.048 -0.515 0.000 1.413 91 H CB 1.158 30.505 29.762 -0.691 0.000 1.405 91 H HN 0.376 nan 8.280 nan 0.000 0.586 92 P HA -0.091 nan 4.420 nan 0.000 0.221 92 P C 0.576 177.891 177.300 0.024 0.000 1.145 92 P CA 1.540 64.576 63.100 -0.107 0.000 0.795 92 P CB 0.231 31.837 31.700 -0.157 0.000 0.775 93 K N -2.168 118.315 120.400 0.139 0.000 2.374 93 K HA 0.037 4.357 4.320 0.001 0.000 0.196 93 K C 0.229 176.984 176.600 0.259 0.000 1.023 93 K CA -0.581 55.770 56.287 0.107 0.000 1.103 93 K CB -0.271 32.098 32.500 -0.217 0.000 0.848 93 K HN 0.101 nan 8.250 nan 0.000 0.528 94 Y N 2.982 123.390 120.300 0.180 0.000 2.996 94 Y HA -0.207 4.344 4.550 0.001 0.000 0.347 94 Y C -0.175 175.794 175.900 0.115 0.000 1.276 94 Y CA 0.505 58.694 58.100 0.148 0.000 1.601 94 Y CB 0.042 38.554 38.460 0.086 0.000 1.193 94 Y HN 0.027 nan 8.280 nan 0.000 0.582 95 N N 4.473 122.922 118.700 -0.420 0.000 2.519 95 N HA 0.068 4.808 4.740 0.001 0.000 0.286 95 N C 0.246 175.472 175.510 -0.474 0.000 1.079 95 N CA 0.249 53.111 53.050 -0.314 0.000 0.878 95 N CB 1.365 39.793 38.487 -0.098 0.000 1.375 95 N HN 0.806 nan 8.380 nan 0.000 0.514 96 T N -0.631 113.675 114.554 -0.412 0.000 3.118 96 T HA 0.030 4.380 4.350 0.001 0.000 0.260 96 T C 1.292 175.846 174.700 -0.243 0.000 1.139 96 T CA 0.681 62.580 62.100 -0.335 0.000 1.085 96 T CB 0.141 68.892 68.868 -0.195 0.000 0.934 96 T HN 0.242 nan 8.240 nan 0.000 0.518 97 S N 1.887 117.459 115.700 -0.214 0.000 2.404 97 S HA -0.006 4.465 4.470 0.001 0.000 0.223 97 S C 2.367 176.827 174.600 -0.234 0.000 1.040 97 S CA 1.215 59.307 58.200 -0.180 0.000 0.957 97 S CB -0.305 62.818 63.200 -0.128 0.000 0.826 97 S HN 0.874 nan 8.310 nan 0.000 0.491 98 T N -0.341 114.024 114.554 -0.315 0.000 3.037 98 T HA 0.340 4.691 4.350 0.001 0.000 0.251 98 T C 0.842 175.226 174.700 -0.527 0.000 1.079 98 T CA 0.041 61.852 62.100 -0.482 0.000 1.067 98 T CB -0.393 68.030 68.868 -0.742 0.000 0.948 98 T HN 0.283 nan 8.240 nan 0.000 0.496 99 L N -0.069 120.906 121.223 -0.414 0.000 4.560 99 L HA -0.194 4.146 4.340 0.001 0.000 0.415 99 L C 0.017 176.794 176.870 -0.154 0.000 1.123 99 L CA 0.301 54.937 54.840 -0.339 0.000 0.991 99 L CB -2.724 39.064 42.059 -0.452 0.000 2.127 99 L HN 0.581 nan 8.230 nan 0.000 0.765 100 H N 0.112 119.027 119.070 -0.260 0.000 2.547 100 H HA 0.275 4.832 4.556 0.001 0.000 0.362 100 H C 0.739 175.872 175.328 -0.325 0.000 1.181 100 H CA -0.375 55.429 56.048 -0.406 0.000 1.376 100 H CB 0.387 29.750 29.762 -0.665 0.000 1.488 100 H HN 0.139 nan 8.280 nan 0.000 0.583 101 H N 0.002 119.088 119.070 0.026 0.000 2.880 101 H HA -0.172 4.385 4.556 0.001 0.000 0.304 101 H C -0.567 174.700 175.328 -0.101 0.000 1.259 101 H CA 0.378 56.318 56.048 -0.181 0.000 1.153 101 H CB -1.717 27.926 29.762 -0.198 0.000 1.395 101 H HN 0.649 nan 8.280 nan 0.000 0.420 102 D N 1.118 121.530 120.400 0.021 0.000 2.551 102 D HA 0.440 5.081 4.640 0.001 0.000 0.223 102 D C 0.265 176.572 176.300 0.012 0.000 1.144 102 D CA -0.024 54.080 54.000 0.172 0.000 1.025 102 D CB -0.364 40.569 40.800 0.222 0.000 1.085 102 D HN 0.534 nan 8.370 nan 0.000 0.506 103 I N 1.925 122.455 120.570 -0.066 0.000 2.775 103 I HA 0.430 4.601 4.170 0.001 0.000 0.295 103 I C -1.914 174.216 176.117 0.022 0.000 1.287 103 I CA -0.886 60.362 61.300 -0.087 0.000 1.029 103 I CB 1.745 39.563 38.000 -0.305 0.000 1.282 103 I HN 0.146 nan 8.210 nan 0.000 0.426 104 M N 7.671 127.361 119.600 0.150 0.000 2.365 104 M HA 0.505 4.986 4.480 0.001 0.000 0.287 104 M C -2.265 174.212 176.300 0.294 0.000 1.154 104 M CA -0.529 54.926 55.300 0.259 0.000 0.941 104 M CB 2.164 34.812 32.600 0.080 0.000 1.704 104 M HN 0.519 nan 8.290 nan 0.000 0.479 105 L N 4.947 126.420 121.223 0.416 0.000 2.322 105 L HA 0.614 4.954 4.340 0.001 0.000 0.279 105 L C -1.223 175.892 176.870 0.409 0.000 1.036 105 L CA -0.724 54.324 54.840 0.347 0.000 0.807 105 L CB 1.751 43.947 42.059 0.228 0.000 1.226 105 L HN 0.666 nan 8.230 nan 0.000 0.433 106 L N 3.806 125.202 121.223 0.289 0.000 2.325 106 L HA 0.463 4.803 4.340 0.001 0.000 0.281 106 L C -0.218 176.613 176.870 -0.064 0.000 1.004 106 L CA -0.562 54.351 54.840 0.122 0.000 0.823 106 L CB 1.689 43.755 42.059 0.011 0.000 1.236 106 L HN 0.506 nan 8.230 nan 0.000 0.415 107 K N 4.323 124.597 120.400 -0.210 0.000 2.258 107 K HA 0.502 4.822 4.320 0.001 0.000 0.284 107 K C -0.697 175.685 176.600 -0.363 0.000 1.051 107 K CA -0.543 55.322 56.287 -0.703 0.000 0.923 107 K CB 0.839 33.024 32.500 -0.525 0.000 1.046 107 K HN 0.534 nan 8.250 nan 0.000 0.474 108 L N 4.413 125.428 121.223 -0.347 0.000 2.395 108 L HA 0.165 4.505 4.340 0.001 0.000 0.269 108 L C 1.611 178.393 176.870 -0.147 0.000 1.133 108 L CA -0.232 54.499 54.840 -0.181 0.000 0.812 108 L CB 0.914 42.898 42.059 -0.125 0.000 1.125 108 L HN 0.779 nan 8.230 nan 0.000 0.452 109 K N 0.977 121.320 120.400 -0.096 0.000 2.147 109 K HA -0.049 4.271 4.320 0.001 0.000 0.205 109 K C 0.082 176.650 176.600 -0.053 0.000 1.049 109 K CA 1.235 57.480 56.287 -0.070 0.000 0.936 109 K CB 0.358 32.827 32.500 -0.051 0.000 0.722 109 K HN 0.625 nan 8.250 nan 0.000 0.446 110 E N -0.374 119.798 120.200 -0.047 0.000 2.392 110 E HA 0.239 4.590 4.350 0.001 0.000 0.269 110 E C -1.350 175.234 176.600 -0.027 0.000 0.924 110 E CA -0.923 55.460 56.400 -0.029 0.000 0.784 110 E CB 1.987 31.678 29.700 -0.014 0.000 1.292 110 E HN -0.063 nan 8.360 nan 0.000 0.447 111 K N 0.935 121.330 120.400 -0.009 0.000 2.322 111 K HA 0.387 4.707 4.320 0.001 0.000 0.283 111 K C -0.299 176.308 176.600 0.013 0.000 1.042 111 K CA -0.328 55.963 56.287 0.005 0.000 0.958 111 K CB 0.983 33.495 32.500 0.020 0.000 0.984 111 K HN 0.479 nan 8.250 nan 0.000 0.473 112 A N 2.262 125.094 122.820 0.020 0.000 2.425 112 A HA 0.144 4.464 4.320 0.001 0.000 0.242 112 A C -0.178 177.427 177.584 0.034 0.000 1.077 112 A CA -0.229 51.825 52.037 0.028 0.000 0.781 112 A CB 0.390 19.411 19.000 0.036 0.000 1.020 112 A HN 0.633 nan 8.150 nan 0.000 0.494 113 S N 0.983 116.703 115.700 0.034 0.000 2.475 113 S HA 0.395 4.865 4.470 0.001 0.000 0.281 113 S C -0.064 174.560 174.600 0.040 0.000 1.198 113 S CA -0.375 57.845 58.200 0.034 0.000 1.063 113 S CB 0.337 63.554 63.200 0.029 0.000 0.972 113 S HN 0.489 nan 8.310 nan 0.000 0.486 114 L N 4.376 125.624 121.223 0.042 0.000 2.418 114 L HA 0.306 4.646 4.340 0.001 0.000 0.274 114 L C 1.041 177.933 176.870 0.038 0.000 1.135 114 L CA -0.140 54.728 54.840 0.047 0.000 0.870 114 L CB -0.137 41.951 42.059 0.050 0.000 1.154 114 L HN 0.744 nan 8.230 nan 0.000 0.462 115 T N -0.648 113.928 114.554 0.038 0.000 2.716 115 T HA 0.299 4.650 4.350 0.001 0.000 0.286 115 T C 0.469 175.184 174.700 0.025 0.000 1.052 115 T CA -0.851 61.264 62.100 0.025 0.000 1.024 115 T CB 1.146 70.023 68.868 0.016 0.000 1.349 115 T HN 0.300 nan 8.240 nan 0.000 0.525 116 L N 0.771 122.000 121.223 0.011 0.000 2.141 116 L HA 0.323 4.664 4.340 0.001 0.000 0.209 116 L C 2.469 179.349 176.870 0.016 0.000 1.094 116 L CA 2.329 57.177 54.840 0.013 0.000 0.763 116 L CB -1.119 40.940 42.059 -0.000 0.000 0.908 116 L HN 0.903 nan 8.230 nan 0.000 0.437 117 A N -1.957 120.859 122.820 -0.007 0.000 2.195 117 A HA 0.356 4.676 4.320 0.001 0.000 0.210 117 A C 0.492 178.111 177.584 0.057 0.000 1.165 117 A CA 0.277 52.317 52.037 0.005 0.000 0.806 117 A CB 0.077 18.997 19.000 -0.134 0.000 0.847 117 A HN 0.106 nan 8.150 nan 0.000 0.482 118 V N -0.157 119.788 119.914 0.051 0.000 2.482 118 V HA 0.682 4.803 4.120 0.001 0.000 0.295 118 V C 0.206 176.348 176.094 0.079 0.000 1.026 118 V CA 0.100 62.441 62.300 0.068 0.000 0.856 118 V CB 1.173 33.032 31.823 0.060 0.000 1.001 118 V HN 0.484 nan 8.190 nan 0.000 0.424 119 G N 2.435 111.301 108.800 0.110 0.000 2.682 119 G HA2 0.743 4.704 3.960 0.001 0.000 0.290 119 G HA3 0.743 4.704 3.960 0.001 0.000 0.290 119 G C -0.549 174.461 174.900 0.183 0.000 1.425 119 G CA -0.151 45.026 45.100 0.130 0.000 0.807 119 G HN 0.681 nan 8.290 nan 0.000 0.482 120 T N -1.899 112.750 114.554 0.157 0.000 2.934 120 T HA 0.642 4.993 4.350 0.001 0.000 0.283 120 T C -0.570 174.204 174.700 0.122 0.000 1.005 120 T CA -0.605 61.587 62.100 0.153 0.000 1.041 120 T CB 1.822 70.754 68.868 0.107 0.000 1.042 120 T HN 0.679 nan 8.240 nan 0.000 0.505 121 L N 3.381 124.626 121.223 0.037 0.000 2.287 121 L HA 0.562 4.903 4.340 0.001 0.000 0.287 121 L C -2.367 174.363 176.870 -0.233 0.000 1.022 121 L CA -2.188 52.539 54.840 -0.189 0.000 0.814 121 L CB 1.047 42.844 42.059 -0.436 0.000 1.217 121 L HN 0.540 nan 8.230 nan 0.000 0.420 122 P HA 0.192 nan 4.420 nan 0.000 0.274 122 P C -0.943 176.224 177.300 -0.221 0.000 1.231 122 P CA -0.035 62.992 63.100 -0.121 0.000 0.790 122 P CB 0.530 32.210 31.700 -0.034 0.000 0.951 123 F N 1.473 121.444 119.950 0.036 0.000 2.380 123 F HA 0.434 4.962 4.527 0.001 0.000 0.321 123 F C -1.244 174.573 175.800 0.029 0.000 1.103 123 F CA -1.454 56.574 58.000 0.045 0.000 1.067 123 F CB -0.140 38.897 39.000 0.061 0.000 1.265 123 F HN 0.273 nan 8.300 nan 0.000 0.517 124 P HA 0.669 nan 4.420 nan 0.000 0.310 124 P C -1.127 176.254 177.300 0.134 0.000 1.309 124 P CA -0.501 62.684 63.100 0.142 0.000 0.769 124 P CB 1.559 33.328 31.700 0.115 0.000 1.327 130 V N 9.566 129.276 119.914 -0.340 0.000 2.340 130 V HA 0.680 4.801 4.120 0.001 0.000 0.277 130 V C -2.410 173.424 176.094 -0.434 0.000 1.017 130 V CA -1.325 60.724 62.300 -0.418 0.000 0.820 130 V CB 1.117 32.837 31.823 -0.172 0.000 1.028 130 V HN 0.625 nan 8.190 nan 0.000 0.436 131 P HA 0.567 nan 4.420 nan 0.000 0.284 131 P C -2.961 174.234 177.300 -0.176 0.000 1.287 131 P CA -2.280 60.632 63.100 -0.313 0.000 0.824 131 P CB 0.579 32.096 31.700 -0.306 0.000 1.180 132 P HA 0.064 nan 4.420 nan 0.000 0.266 132 P C 1.010 178.264 177.300 -0.076 0.000 1.186 132 P CA 1.568 64.632 63.100 -0.061 0.000 0.767 132 P CB -0.208 31.477 31.700 -0.026 0.000 0.820 133 G N 1.023 109.779 108.800 -0.073 0.000 2.279 133 G HA2 -0.189 3.772 3.960 0.001 0.000 0.223 133 G HA3 -0.189 3.772 3.960 0.001 0.000 0.223 133 G C 0.194 175.045 174.900 -0.081 0.000 1.015 133 G CA -0.520 44.540 45.100 -0.067 0.000 0.621 133 G HN 0.503 nan 8.290 nan 0.000 0.506 134 R N 0.619 121.052 120.500 -0.110 0.000 2.679 134 R HA 0.433 4.773 4.340 0.001 0.000 0.268 134 R C 0.687 176.931 176.300 -0.094 0.000 1.044 134 R CA 0.054 56.086 56.100 -0.113 0.000 1.105 134 R CB 0.076 30.287 30.300 -0.148 0.000 0.989 134 R HN 0.264 nan 8.270 nan 0.000 0.447 135 M N 1.943 121.496 119.600 -0.079 0.000 2.188 135 M HA 0.241 4.722 4.480 0.001 0.000 0.357 135 M C -0.216 176.038 176.300 -0.075 0.000 1.204 135 M CA -0.373 54.885 55.300 -0.070 0.000 1.095 135 M CB 0.982 33.552 32.600 -0.051 0.000 1.604 135 M HN 0.530 nan 8.290 nan 0.000 0.464 136 c N 2.569 121.118 118.600 -0.084 0.000 2.913 136 c HA 0.728 5.299 4.570 0.001 0.000 0.322 136 c C 0.160 174.211 174.090 -0.064 0.000 1.292 136 c CA -0.967 55.309 56.329 -0.088 0.000 1.649 136 c CB 2.764 45.195 42.510 -0.132 0.000 2.139 136 c HN 0.782 nan 8.230 nan 0.000 0.475 137 R N 0.333 120.803 120.500 -0.050 0.000 2.686 137 R HA 0.820 5.160 4.340 0.001 0.000 0.286 137 R C -1.559 174.743 176.300 0.004 0.000 0.969 137 R CA -0.496 55.593 56.100 -0.019 0.000 0.898 137 R CB 2.117 32.413 30.300 -0.007 0.000 1.183 137 R HN 0.496 nan 8.270 nan 0.000 0.456 138 V N 1.164 121.101 119.914 0.039 0.000 2.709 138 V HA 0.835 4.955 4.120 0.001 0.000 0.308 138 V C -1.260 174.866 176.094 0.054 0.000 1.062 138 V CA -0.440 61.913 62.300 0.088 0.000 0.901 138 V CB 1.864 33.815 31.823 0.212 0.000 1.003 138 V HN 0.953 nan 8.190 nan 0.000 0.425 139 A N 4.044 126.884 122.820 0.033 0.000 2.380 139 A HA 1.078 5.398 4.320 0.001 0.000 0.315 139 A C 0.030 177.574 177.584 -0.067 0.000 1.101 139 A CA -0.005 52.000 52.037 -0.053 0.000 0.771 139 A CB 1.885 20.819 19.000 -0.111 0.000 1.287 139 A HN 2.075 nan 8.150 nan 0.000 0.436 140 G N -0.928 107.770 108.800 -0.169 0.000 2.451 140 G HA2 0.433 4.394 3.960 0.001 0.000 0.292 140 G HA3 0.433 4.394 3.960 0.001 0.000 0.292 140 G C -0.806 174.006 174.900 -0.147 0.000 1.427 140 G CA -0.511 44.532 45.100 -0.095 0.000 0.792 140 G HN 0.693 nan 8.290 nan 0.000 0.498 141 W N 1.085 122.504 121.300 0.200 0.000 3.102 141 W HA 0.357 5.017 4.660 0.001 0.000 0.401 141 W C 1.101 177.807 176.519 0.312 0.000 1.070 141 W CA -0.189 57.252 57.345 0.160 0.000 1.921 141 W CB 0.869 30.375 29.460 0.076 0.000 1.118 141 W HN 0.782 nan 8.180 nan 0.000 0.647 142 G N 1.319 110.426 108.800 0.511 0.000 2.684 142 G HA2 0.177 4.138 3.960 0.001 0.000 0.255 142 G HA3 0.177 4.138 3.960 0.001 0.000 0.255 142 G C 0.323 175.445 174.900 0.370 0.000 1.219 142 G CA -0.621 44.757 45.100 0.464 0.000 0.901 142 G HN 0.021 nan 8.290 nan 0.000 0.548 143 R N -0.958 119.735 120.500 0.321 0.000 2.638 143 R HA 0.077 4.418 4.340 0.001 0.000 0.268 143 R C 1.291 177.804 176.300 0.354 0.000 1.006 143 R CA 0.904 57.205 56.100 0.335 0.000 1.088 143 R CB 0.178 30.692 30.300 0.356 0.000 0.950 143 R HN 0.649 nan 8.270 nan 0.000 0.419 144 T N -1.527 113.173 114.554 0.242 0.000 3.122 144 T HA 0.303 4.654 4.350 0.001 0.000 0.250 144 T C 0.661 175.416 174.700 0.093 0.000 1.067 144 T CA 0.033 62.226 62.100 0.155 0.000 0.966 144 T CB 0.561 69.493 68.868 0.106 0.000 1.002 144 T HN 0.750 nan 8.240 nan 0.000 0.542 145 G N -0.256 108.617 108.800 0.122 0.000 2.356 145 G HA2 0.396 4.357 3.960 0.001 0.000 0.294 145 G HA3 0.396 4.357 3.960 0.001 0.000 0.294 145 G C 0.118 175.061 174.900 0.071 0.000 1.423 145 G CA -0.226 44.864 45.100 -0.017 0.000 0.806 145 G HN -0.082 nan 8.290 nan 0.000 0.527 146 V N 0.010 119.896 119.914 -0.047 0.000 2.392 146 V HA -0.043 4.078 4.120 0.001 0.000 0.249 146 V C 1.982 178.185 176.094 0.182 0.000 1.059 146 V CA 1.685 64.055 62.300 0.117 0.000 1.051 146 V CB -0.538 31.299 31.823 0.023 0.000 0.658 146 V HN 0.460 nan 8.190 nan 0.000 0.455 147 L N -0.164 121.125 121.223 0.109 0.000 2.984 147 L HA 0.274 4.615 4.340 0.001 0.000 0.246 147 L C 0.410 177.342 176.870 0.102 0.000 1.268 147 L CA -0.063 54.837 54.840 0.100 0.000 1.054 147 L CB -0.117 41.981 42.059 0.065 0.000 1.393 147 L HN 0.180 nan 8.230 nan 0.000 0.532 151 G N -0.027 108.932 108.800 0.266 0.000 2.630 151 G HA2 0.414 4.374 3.960 0.001 0.000 0.236 151 G HA3 0.414 4.374 3.960 0.001 0.000 0.236 151 G C -0.005 175.018 174.900 0.204 0.000 1.248 151 G CA 0.083 45.386 45.100 0.339 0.000 0.844 151 G HN 0.541 nan 8.290 nan 0.000 0.588 152 S N -0.291 115.535 115.700 0.209 0.000 2.545 152 S HA 0.179 4.650 4.470 0.001 0.000 0.275 152 S C 1.399 176.079 174.600 0.134 0.000 1.299 152 S CA -0.086 58.198 58.200 0.139 0.000 1.048 152 S CB 0.878 64.144 63.200 0.110 0.000 0.938 152 S HN 0.640 nan 8.310 nan 0.000 0.496 153 D N 2.568 123.009 120.400 0.068 0.000 2.183 153 D HA -0.032 4.608 4.640 0.001 0.000 0.203 153 D C 0.931 177.283 176.300 0.087 0.000 0.969 153 D CA 0.919 54.941 54.000 0.036 0.000 0.842 153 D CB -0.859 39.938 40.800 -0.005 0.000 0.957 153 D HN 0.547 nan 8.370 nan 0.000 0.484 154 T N -1.345 113.207 114.554 -0.003 0.000 2.907 154 T HA 0.438 4.789 4.350 0.001 0.000 0.284 154 T C 0.068 174.562 174.700 -0.343 0.000 1.004 154 T CA -1.233 60.718 62.100 -0.248 0.000 1.063 154 T CB 1.748 70.418 68.868 -0.329 0.000 0.992 154 T HN 0.045 nan 8.240 nan 0.000 0.483 155 L N 2.716 123.534 121.223 -0.675 0.000 2.513 155 L HA 0.230 4.571 4.340 0.001 0.000 0.272 155 L C 0.006 176.632 176.870 -0.406 0.000 1.187 155 L CA 0.737 55.038 54.840 -0.899 0.000 0.895 155 L CB -0.088 41.488 42.059 -0.804 0.000 1.147 155 L HN 0.630 nan 8.230 nan 0.000 0.483 156 Q N 4.626 124.222 119.800 -0.339 0.000 2.297 156 Q HA 0.524 4.864 4.340 0.001 0.000 0.268 156 Q C -0.939 174.989 176.000 -0.121 0.000 1.045 156 Q CA -0.603 55.112 55.803 -0.146 0.000 0.861 156 Q CB 2.252 30.947 28.738 -0.071 0.000 1.344 156 Q HN 0.778 nan 8.270 nan 0.000 0.452 157 E N -0.964 119.201 120.200 -0.058 0.000 2.393 157 E HA 0.770 5.121 4.350 0.001 0.000 0.273 157 E C -1.360 175.236 176.600 -0.006 0.000 0.918 157 E CA -0.980 55.400 56.400 -0.033 0.000 0.773 157 E CB 2.343 32.022 29.700 -0.036 0.000 1.275 157 E HN 0.207 nan 8.360 nan 0.000 0.451 158 V N 0.838 120.758 119.914 0.010 0.000 2.971 158 V HA 0.447 4.568 4.120 0.001 0.000 0.309 158 V C -1.500 174.599 176.094 0.009 0.000 1.130 158 V CA -0.822 61.487 62.300 0.014 0.000 0.964 158 V CB 2.168 34.008 31.823 0.030 0.000 1.029 158 V HN 0.762 nan 8.190 nan 0.000 0.427 159 K N 5.167 125.566 120.400 -0.002 0.000 2.227 159 K HA 0.714 5.034 4.320 0.001 0.000 0.280 159 K C -1.481 175.108 176.600 -0.019 0.000 1.041 159 K CA -0.455 55.824 56.287 -0.014 0.000 0.905 159 K CB 0.912 33.402 32.500 -0.017 0.000 1.068 159 K HN 0.659 nan 8.250 nan 0.000 0.470 160 L N 3.501 124.702 121.223 -0.037 0.000 2.388 160 L HA 0.516 4.857 4.340 0.001 0.000 0.264 160 L C -0.249 176.575 176.870 -0.076 0.000 0.998 160 L CA -1.112 53.699 54.840 -0.049 0.000 0.817 160 L CB 2.081 44.107 42.059 -0.054 0.000 1.338 160 L HN 0.570 nan 8.230 nan 0.000 0.414 161 R N 1.819 122.278 120.500 -0.068 0.000 2.308 161 R HA 0.362 4.702 4.340 0.001 0.000 0.305 161 R C -0.760 175.481 176.300 -0.099 0.000 1.053 161 R CA -0.795 55.261 56.100 -0.075 0.000 0.957 161 R CB 0.999 31.267 30.300 -0.053 0.000 1.022 161 R HN 0.443 nan 8.270 nan 0.000 0.461 162 L N 5.668 126.823 121.223 -0.113 0.000 2.418 162 L HA 0.159 4.499 4.340 0.001 0.000 0.274 162 L C -0.526 176.296 176.870 -0.079 0.000 1.135 162 L CA 0.675 55.444 54.840 -0.119 0.000 0.870 162 L CB 0.771 42.757 42.059 -0.122 0.000 1.154 162 L HN 0.637 nan 8.230 nan 0.000 0.462 163 M N 3.263 122.824 119.600 -0.066 0.000 2.444 163 M HA 0.255 4.736 4.480 0.001 0.000 0.319 163 M C 0.099 176.378 176.300 -0.034 0.000 1.183 163 M CA -0.500 54.770 55.300 -0.049 0.000 1.032 163 M CB 0.729 33.299 32.600 -0.051 0.000 1.569 163 M HN 0.586 nan 8.290 nan 0.000 0.468 164 D N 2.997 123.377 120.400 -0.033 0.000 2.472 164 D HA 0.012 4.652 4.640 0.001 0.000 0.237 164 D C -1.521 174.760 176.300 -0.032 0.000 1.141 164 D CA -0.946 53.041 54.000 -0.021 0.000 0.875 164 D CB 1.393 42.175 40.800 -0.030 0.000 1.192 164 D HN 0.243 nan 8.370 nan 0.000 0.450 165 P HA -0.168 nan 4.420 nan 0.000 0.219 165 P C 0.998 178.232 177.300 -0.111 0.000 1.146 165 P CA 0.983 64.107 63.100 0.041 0.000 0.808 165 P CB 0.297 32.170 31.700 0.290 0.000 0.779 166 Q N -0.347 119.411 119.800 -0.070 0.000 2.291 166 Q HA -0.040 4.301 4.340 0.001 0.000 0.206 166 Q C 2.139 178.060 176.000 -0.131 0.000 0.976 166 Q CA 1.334 57.082 55.803 -0.091 0.000 0.875 166 Q CB -0.901 27.797 28.738 -0.067 0.000 0.927 166 Q HN 0.265 nan 8.270 nan 0.000 0.450 167 A N -0.632 122.111 122.820 -0.128 0.000 2.168 167 A HA -0.088 4.232 4.320 0.001 0.000 0.215 167 A C 1.775 179.282 177.584 -0.128 0.000 1.152 167 A CA 0.648 52.623 52.037 -0.105 0.000 0.716 167 A CB -0.165 18.793 19.000 -0.072 0.000 0.794 167 A HN 0.386 nan 8.150 nan 0.000 0.465 168 c N 0.860 119.299 118.600 -0.267 0.000 2.668 168 c HA 0.314 4.885 4.570 0.001 0.000 0.301 168 c C 1.579 175.558 174.090 -0.184 0.000 1.351 168 c CA -0.322 55.852 56.329 -0.259 0.000 1.757 168 c CB -2.045 39.948 42.510 -0.861 0.000 2.179 168 c HN 0.683 nan 8.230 nan 0.000 0.586 173 F N 3.707 123.748 119.950 0.152 0.000 2.413 173 F HA 0.310 4.837 4.527 0.001 0.000 0.359 173 F C 1.188 177.116 175.800 0.213 0.000 1.122 173 F CA -0.274 57.852 58.000 0.210 0.000 1.160 173 F CB 0.399 39.563 39.000 0.274 0.000 1.146 173 F HN -0.304 nan 8.300 nan 0.000 0.514 174 R N 3.169 123.863 120.500 0.322 0.000 2.537 174 R HA -0.052 4.289 4.340 0.001 0.000 0.281 174 R C 0.104 176.540 176.300 0.228 0.000 0.988 174 R CA 0.608 56.834 56.100 0.209 0.000 1.077 174 R CB -0.010 30.361 30.300 0.118 0.000 0.932 174 R HN 0.691 nan 8.270 nan 0.000 0.409 175 D N -0.008 120.506 120.400 0.190 0.000 2.946 175 D HA -0.250 4.391 4.640 0.001 0.000 0.202 175 D C 0.095 176.601 176.300 0.343 0.000 1.068 175 D CA 1.100 55.204 54.000 0.174 0.000 1.011 175 D CB -1.313 39.458 40.800 -0.049 0.000 1.105 175 D HN 0.424 nan 8.370 nan 0.000 0.425 176 F N 0.813 120.909 119.950 0.243 0.000 2.605 176 F HA 0.102 4.630 4.527 0.001 0.000 0.299 176 F C 2.253 178.143 175.800 0.150 0.000 1.272 176 F CA 1.688 59.818 58.000 0.217 0.000 1.332 176 F CB 0.419 39.545 39.000 0.211 0.000 1.215 176 F HN 0.165 nan 8.300 nan 0.000 0.556 177 H N -2.076 116.865 119.070 -0.215 0.000 3.400 177 H HA 0.327 4.884 4.556 0.001 0.000 0.251 177 H C 1.109 176.343 175.328 -0.156 0.000 1.040 177 H CA 0.146 56.145 56.048 -0.081 0.000 1.175 177 H CB -0.416 29.412 29.762 0.110 0.000 1.487 177 H HN 0.442 nan 8.280 nan 0.000 0.505 178 N N 0.964 119.163 118.700 -0.835 0.000 2.331 178 N HA -0.015 4.725 4.740 0.001 0.000 0.180 178 N C 1.333 176.486 175.510 -0.594 0.000 1.019 178 N CA 1.214 53.900 53.050 -0.606 0.000 0.881 178 N CB 0.463 38.597 38.487 -0.588 0.000 0.972 178 N HN 0.440 nan 8.380 nan 0.000 0.435 179 L N -0.353 120.477 121.223 -0.655 0.000 2.515 179 L HA 0.194 4.534 4.340 0.001 0.000 0.223 179 L C 0.265 176.944 176.870 -0.319 0.000 1.079 179 L CA 0.339 54.805 54.840 -0.623 0.000 0.857 179 L CB 0.228 41.838 42.059 -0.748 0.000 1.050 179 L HN -0.040 nan 8.230 nan 0.000 0.476 180 Q N 0.124 119.681 119.800 -0.405 0.000 2.456 180 Q HA 0.644 4.984 4.340 0.001 0.000 0.283 180 Q C -1.307 174.638 176.000 -0.092 0.000 1.084 180 Q CA -0.543 55.071 55.803 -0.314 0.000 0.801 180 Q CB 3.243 31.575 28.738 -0.677 0.000 1.434 180 Q HN 0.039 nan 8.270 nan 0.000 0.419 181 L N 0.175 121.479 121.223 0.134 0.000 2.334 181 L HA 0.612 4.952 4.340 0.001 0.000 0.273 181 L C -0.784 176.302 176.870 0.360 0.000 1.013 181 L CA -1.042 53.936 54.840 0.231 0.000 0.816 181 L CB 1.745 43.846 42.059 0.071 0.000 1.278 181 L HN 0.607 nan 8.230 nan 0.000 0.431 182 c N 3.347 122.097 118.600 0.250 0.000 2.264 182 c HA 0.726 5.296 4.570 0.001 0.000 0.324 182 c C -0.186 173.879 174.090 -0.042 0.000 1.267 182 c CA -0.299 56.064 56.329 0.057 0.000 1.618 182 c CB 0.125 42.555 42.510 -0.133 0.000 2.278 182 c HN 0.536 nan 8.230 nan 0.000 0.499 183 V N 6.730 126.611 119.914 -0.055 0.000 2.577 183 V HA 0.948 5.068 4.120 0.001 0.000 0.303 183 V C 0.560 176.630 176.094 -0.040 0.000 1.042 183 V CA 0.803 62.996 62.300 -0.178 0.000 0.872 183 V CB 0.959 32.398 31.823 -0.640 0.000 0.998 183 V HN 1.481 nan 8.190 nan 0.000 0.423 184 G N 3.939 112.711 108.800 -0.047 0.000 2.434 184 G HA2 -0.034 3.926 3.960 0.001 0.000 0.671 184 G HA3 -0.034 3.926 3.960 0.001 0.000 0.671 184 G C 0.028 174.929 174.900 0.001 0.000 1.280 184 G CA -0.264 44.836 45.100 -0.001 0.000 0.975 184 G HN 0.796 nan 8.290 nan 0.000 0.510 185 R N -0.832 119.661 120.500 -0.011 0.000 3.920 185 R HA -0.267 4.074 4.340 0.001 0.000 0.289 185 R C 0.781 177.073 176.300 -0.014 0.000 1.308 185 R CA 2.363 58.454 56.100 -0.014 0.000 0.995 185 R CB -0.841 29.451 30.300 -0.013 0.000 1.317 185 R HN 0.629 nan 8.270 nan 0.000 0.572 186 K N -2.097 118.296 120.400 -0.013 0.000 2.433 186 K HA 0.257 4.578 4.320 0.001 0.000 0.252 186 K C 0.925 177.515 176.600 -0.015 0.000 1.015 186 K CA -0.096 56.183 56.287 -0.014 0.000 0.860 186 K CB 1.484 33.977 32.500 -0.012 0.000 1.359 186 K HN -0.003 nan 8.250 nan 0.000 0.452 187 T N -2.193 112.350 114.554 -0.019 0.000 3.065 187 T HA 0.111 4.462 4.350 0.001 0.000 0.252 187 T C 0.269 174.954 174.700 -0.024 0.000 1.099 187 T CA 0.008 62.090 62.100 -0.030 0.000 1.063 187 T CB -0.047 68.798 68.868 -0.039 0.000 0.948 187 T HN 0.265 nan 8.240 nan 0.000 0.506 188 K N 2.157 122.551 120.400 -0.009 0.000 2.451 188 K HA 0.413 4.734 4.320 0.001 0.000 0.280 188 K C -0.235 176.381 176.600 0.026 0.000 1.020 188 K CA 0.039 56.329 56.287 0.005 0.000 1.008 188 K CB 0.531 33.035 32.500 0.007 0.000 0.917 188 K HN 0.252 nan 8.250 nan 0.000 0.478 189 S N 0.872 116.602 115.700 0.050 0.000 2.580 189 S HA 0.461 4.932 4.470 0.001 0.000 0.281 189 S C -1.456 173.240 174.600 0.159 0.000 1.129 189 S CA -0.698 57.563 58.200 0.102 0.000 0.862 189 S CB 1.071 64.322 63.200 0.084 0.000 1.090 189 S HN 0.674 nan 8.310 nan 0.000 0.451 190 A N 2.533 125.491 122.820 0.229 0.000 2.425 190 A HA 0.721 5.041 4.320 0.001 0.000 0.242 190 A C -0.523 177.249 177.584 0.314 0.000 1.077 190 A CA 0.238 52.422 52.037 0.244 0.000 0.781 190 A CB -0.003 19.143 19.000 0.243 0.000 1.020 190 A HN 1.094 nan 8.150 nan 0.000 0.494 191 F N -0.429 119.563 119.950 0.069 0.000 3.049 191 F HA 0.434 4.961 4.527 0.001 0.000 0.329 191 F C -0.396 175.434 175.800 0.049 0.000 1.208 191 F CA -1.243 56.794 58.000 0.062 0.000 0.956 191 F CB 0.958 40.001 39.000 0.071 0.000 1.469 191 F HN 0.555 nan 8.300 nan 0.000 0.516 192 K N 1.314 121.167 120.400 -0.911 0.000 2.472 192 K HA 0.384 4.705 4.320 0.001 0.000 0.280 192 K C 0.568 176.994 176.600 -0.290 0.000 1.028 192 K CA 1.246 57.161 56.287 -0.619 0.000 1.045 192 K CB -0.378 31.638 32.500 -0.808 0.000 0.902 192 K HN 0.926 nan 8.250 nan 0.000 0.478 193 G N 3.072 111.704 108.800 -0.280 0.000 2.213 193 G HA2 -0.223 3.738 3.960 0.001 0.000 0.236 193 G HA3 -0.223 3.738 3.960 0.001 0.000 0.236 193 G C 0.458 175.392 174.900 0.057 0.000 0.991 193 G CA 0.095 44.983 45.100 -0.354 0.000 0.629 193 G HN 0.697 nan 8.290 nan 0.000 0.517 194 D N 1.108 121.556 120.400 0.080 0.000 2.347 194 D HA 0.162 4.802 4.640 0.001 0.000 0.213 194 D C 1.387 177.720 176.300 0.054 0.000 0.985 194 D CA 0.754 54.831 54.000 0.129 0.000 0.879 194 D CB 0.037 40.904 40.800 0.113 0.000 0.919 194 D HN 0.382 nan 8.370 nan 0.000 0.526 195 S N -0.411 115.288 115.700 -0.002 0.000 2.573 195 S HA 0.249 4.720 4.470 0.001 0.000 0.297 195 S C 1.598 176.195 174.600 -0.005 0.000 1.280 195 S CA 0.852 59.050 58.200 -0.003 0.000 1.061 195 S CB 0.844 64.100 63.200 0.093 0.000 0.812 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.217 111.025 108.800 0.013 0.000 2.241 196 G HA2 -0.186 3.774 3.960 0.001 0.000 0.244 196 G HA3 -0.186 3.774 3.960 0.001 0.000 0.244 196 G C 0.408 175.459 174.900 0.253 0.000 0.998 196 G CA -0.092 45.059 45.100 0.085 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.519 197 G N 1.259 110.184 108.800 0.208 0.000 2.569 197 G HA2 0.574 4.534 3.960 0.001 0.000 0.249 197 G HA3 0.574 4.534 3.960 0.001 0.000 0.249 197 G C -1.918 173.081 174.900 0.165 0.000 1.216 197 G CA -0.183 45.068 45.100 0.252 0.000 0.845 197 G HN 0.360 nan 8.290 nan 0.000 0.568 198 P HA 0.252 nan 4.420 nan 0.000 0.282 198 P C -0.792 176.457 177.300 -0.086 0.000 1.249 198 P CA -0.683 62.152 63.100 -0.441 0.000 0.806 198 P CB 1.928 32.910 31.700 -1.196 0.000 0.984 199 L N 3.826 125.053 121.223 0.007 0.000 2.264 199 L HA 0.370 4.711 4.340 0.001 0.000 0.289 199 L C -0.928 175.875 176.870 -0.111 0.000 1.044 199 L CA -0.429 54.418 54.840 0.010 0.000 0.807 199 L CB 0.165 42.207 42.059 -0.027 0.000 1.192 199 L HN 0.166 nan 8.230 nan 0.000 0.425 200 L N 5.659 126.816 121.223 -0.110 0.000 2.282 200 L HA 0.500 4.840 4.340 0.001 0.000 0.288 200 L C -0.886 175.927 176.870 -0.095 0.000 1.033 200 L CA 0.231 54.992 54.840 -0.131 0.000 0.807 200 L CB 1.353 43.341 42.059 -0.118 0.000 1.209 200 L HN 0.676 nan 8.230 nan 0.000 0.423 201 c N 3.938 122.484 118.600 -0.091 0.000 2.364 201 c HA 0.883 5.453 4.570 0.001 0.000 0.324 201 c C 0.640 174.693 174.090 -0.062 0.000 1.234 201 c CA -0.806 55.476 56.329 -0.077 0.000 1.417 201 c CB 0.162 42.620 42.510 -0.085 0.000 2.101 201 c HN 1.168 nan 8.230 nan 0.000 0.466 208 A N 0.293 123.054 122.820 -0.098 0.000 2.365 208 A HA 0.899 5.220 4.320 0.001 0.000 0.318 208 A C 0.333 177.824 177.584 -0.155 0.000 1.091 208 A CA 0.062 52.033 52.037 -0.110 0.000 0.763 208 A CB 1.363 20.345 19.000 -0.030 0.000 1.248 208 A HN 1.578 nan 8.150 nan 0.000 0.442 209 A N 1.318 124.003 122.820 -0.226 0.000 2.484 209 A HA 0.433 4.753 4.320 0.001 0.000 0.268 209 A C 0.597 178.162 177.584 -0.033 0.000 1.114 209 A CA 0.024 51.913 52.037 -0.246 0.000 0.780 209 A CB 0.043 18.825 19.000 -0.363 0.000 1.061 209 A HN 0.766 nan 8.150 nan 0.000 0.505 210 Q N 1.846 121.631 119.800 -0.026 0.000 2.391 210 Q HA 0.208 4.548 4.340 0.001 0.000 0.243 210 Q C 0.804 176.870 176.000 0.110 0.000 0.874 210 Q CA 1.070 56.904 55.803 0.052 0.000 0.950 210 Q CB 1.043 29.779 28.738 -0.003 0.000 1.103 210 Q HN 0.871 nan 8.270 nan 0.000 0.544 211 G N 0.237 109.104 108.800 0.111 0.000 2.708 211 G HA2 0.682 4.643 3.960 0.001 0.000 0.289 211 G HA3 0.682 4.643 3.960 0.001 0.000 0.289 211 G C -1.456 173.630 174.900 0.309 0.000 1.416 211 G CA -0.608 44.638 45.100 0.242 0.000 0.829 211 G HN 0.005 nan 8.290 nan 0.000 0.480 212 I N 0.680 121.468 120.570 0.364 0.000 2.466 212 I HA 0.272 4.442 4.170 0.001 0.000 0.289 212 I C 0.022 176.134 176.117 -0.009 0.000 1.026 212 I CA -1.053 60.406 61.300 0.264 0.000 1.078 212 I CB 2.273 40.436 38.000 0.271 0.000 1.249 212 I HN 0.152 nan 8.210 nan 0.000 0.429 213 V N 4.921 124.650 119.914 -0.307 0.000 2.557 213 V HA -0.044 4.077 4.120 0.001 0.000 0.301 213 V C 0.906 176.775 176.094 -0.375 0.000 1.026 213 V CA 0.809 62.564 62.300 -0.909 0.000 1.137 213 V CB 0.982 32.474 31.823 -0.550 0.000 0.917 213 V HN 0.986 nan 8.190 nan 0.000 0.484 214 S N 3.753 119.227 115.700 -0.377 0.000 3.066 214 S HA 0.338 4.809 4.470 0.001 0.000 0.235 214 S C -0.105 174.519 174.600 0.039 0.000 0.995 214 S CA 0.449 58.636 58.200 -0.020 0.000 0.835 214 S CB 0.402 63.630 63.200 0.046 0.000 0.814 214 S HN 0.862 nan 8.310 nan 0.000 0.594 215 Y N -1.724 118.461 120.300 -0.191 0.000 2.788 215 Y HA 0.763 5.314 4.550 0.001 0.000 0.335 215 Y C -0.260 175.552 175.900 -0.146 0.000 1.287 215 Y CA -0.576 57.411 58.100 -0.187 0.000 1.068 215 Y CB 0.614 38.941 38.460 -0.221 0.000 1.340 215 Y HN 0.373 nan 8.280 nan 0.000 0.449 216 G N 0.439 109.325 108.800 0.142 0.000 2.494 216 G HA2 0.476 4.437 3.960 0.001 0.000 0.308 216 G HA3 0.476 4.437 3.960 0.001 0.000 0.308 216 G C -1.902 173.252 174.900 0.423 0.000 1.263 216 G CA -1.617 43.603 45.100 0.200 0.000 0.840 216 G HN 0.686 nan 8.290 nan 0.000 0.479 217 R N 0.330 121.098 120.500 0.446 0.000 2.441 217 R HA 0.405 4.745 4.340 0.001 0.000 0.284 217 R C 1.209 177.703 176.300 0.323 0.000 1.070 217 R CA -0.028 56.276 56.100 0.339 0.000 1.047 217 R CB 1.242 31.677 30.300 0.225 0.000 1.016 217 R HN 0.401 nan 8.270 nan 0.000 0.477 218 S N 1.515 117.362 115.700 0.245 0.000 2.419 218 S HA -0.154 4.317 4.470 0.001 0.000 0.235 218 S C 1.079 175.863 174.600 0.308 0.000 1.019 218 S CA 1.735 60.089 58.200 0.257 0.000 0.982 218 S CB -0.163 63.124 63.200 0.145 0.000 0.789 218 S HN 0.745 nan 8.310 nan 0.000 0.490 219 D N 0.369 120.878 120.400 0.181 0.000 2.328 219 D HA 0.368 5.009 4.640 0.001 0.000 0.226 219 D C 0.850 177.135 176.300 -0.024 0.000 1.066 219 D CA 0.617 54.664 54.000 0.078 0.000 0.861 219 D CB -0.389 40.431 40.800 0.033 0.000 0.912 219 D HN 0.247 nan 8.370 nan 0.000 0.521 220 A N -0.751 122.074 122.820 0.008 0.000 3.172 220 A HA -0.309 4.012 4.320 0.001 0.000 0.263 220 A C 0.702 178.230 177.584 -0.094 0.000 1.215 220 A CA 1.324 53.210 52.037 -0.251 0.000 1.065 220 A CB -2.332 16.152 19.000 -0.860 0.000 1.148 220 A HN 0.429 nan 8.150 nan 0.000 0.904 225 P HA 0.523 nan 4.420 nan 0.000 0.278 225 P C -1.005 176.456 177.300 0.268 0.000 1.258 225 P CA -0.187 63.008 63.100 0.158 0.000 0.811 225 P CB 0.916 32.680 31.700 0.107 0.000 1.063 226 A N 0.870 123.815 122.820 0.208 0.000 2.288 226 A HA 0.628 4.948 4.320 0.001 0.000 0.328 226 A C -0.677 176.931 177.584 0.040 0.000 1.123 226 A CA -0.703 51.404 52.037 0.117 0.000 0.861 226 A CB 0.895 20.014 19.000 0.199 0.000 1.272 226 A HN 0.311 nan 8.150 nan 0.000 0.490 227 V N 0.701 120.428 119.914 -0.311 0.000 2.435 227 V HA 0.565 4.685 4.120 0.001 0.000 0.290 227 V C -1.119 174.964 176.094 -0.018 0.000 1.030 227 V CA -0.111 62.028 62.300 -0.269 0.000 0.881 227 V CB 0.791 32.005 31.823 -1.015 0.000 0.983 227 V HN 0.653 nan 8.190 nan 0.000 0.445 228 F N 0.961 120.856 119.950 -0.091 0.000 2.561 228 F HA 0.540 5.067 4.527 0.001 0.000 0.321 228 F C 0.745 176.540 175.800 -0.008 0.000 1.065 228 F CA -0.807 57.179 58.000 -0.024 0.000 0.934 228 F CB 1.980 40.990 39.000 0.017 0.000 1.215 228 F HN 0.331 nan 8.300 nan 0.000 0.471 229 T N 2.212 116.879 114.554 0.188 0.000 2.851 229 T HA 0.187 4.537 4.350 0.001 0.000 0.298 229 T C 0.205 175.032 174.700 0.211 0.000 0.977 229 T CA -0.440 61.739 62.100 0.132 0.000 1.126 229 T CB 0.324 69.223 68.868 0.051 0.000 0.916 229 T HN 0.407 nan 8.240 nan 0.000 0.529 230 R N 3.829 124.452 120.500 0.205 0.000 2.242 230 R HA 0.236 4.576 4.340 0.001 0.000 0.334 230 R C 1.074 177.585 176.300 0.353 0.000 1.071 230 R CA -0.288 55.942 56.100 0.217 0.000 0.922 230 R CB -0.060 30.306 30.300 0.111 0.000 1.023 230 R HN 0.706 nan 8.270 nan 0.000 0.458 231 I N 2.439 123.206 120.570 0.328 0.000 2.252 231 I HA -0.314 3.857 4.170 0.001 0.000 0.245 231 I C 2.291 178.624 176.117 0.360 0.000 1.102 231 I CA 1.522 63.066 61.300 0.408 0.000 1.385 231 I CB -0.246 38.011 38.000 0.428 0.000 1.064 231 I HN 0.725 nan 8.210 nan 0.000 0.414 232 S N 0.062 115.915 115.700 0.255 0.000 2.387 232 S HA -0.361 4.109 4.470 0.001 0.000 0.230 232 S C 1.976 176.645 174.600 0.116 0.000 1.035 232 S CA 1.899 60.200 58.200 0.168 0.000 1.014 232 S CB -0.917 62.362 63.200 0.132 0.000 0.836 232 S HN 0.581 nan 8.310 nan 0.000 0.466 233 H N 0.233 119.304 119.070 0.001 0.000 2.456 233 H HA -0.015 4.542 4.556 0.001 0.000 0.296 233 H C 0.924 176.061 175.328 -0.317 0.000 1.079 233 H CA 1.793 57.710 56.048 -0.219 0.000 1.322 233 H CB -0.231 29.283 29.762 -0.414 0.000 1.388 233 H HN 0.630 nan 8.280 nan 0.000 0.538 234 Y N -0.546 119.835 120.300 0.135 0.000 2.467 234 Y HA 0.138 4.689 4.550 0.001 0.000 0.250 234 Y C 2.023 178.012 175.900 0.148 0.000 1.155 234 Y CA -0.208 57.998 58.100 0.178 0.000 1.249 234 Y CB 0.358 38.979 38.460 0.268 0.000 1.146 234 Y HN 0.225 nan 8.280 nan 0.000 0.524 235 Q N 0.522 120.387 119.800 0.108 0.000 2.084 235 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 235 Q C -0.709 175.247 176.000 -0.073 0.000 0.978 235 Q CA 1.696 57.458 55.803 -0.068 0.000 0.844 235 Q CB -1.013 27.636 28.738 -0.149 0.000 0.898 235 Q HN 0.381 nan 8.270 nan 0.000 0.426 236 P HA -0.191 nan 4.420 nan 0.000 0.217 236 P C 0.499 177.808 177.300 0.016 0.000 1.150 236 P CA 0.960 64.036 63.100 -0.039 0.000 0.832 236 P CB -0.214 31.459 31.700 -0.044 0.000 0.787 237 W N 0.530 121.804 121.300 -0.044 0.000 2.355 237 W HA -0.134 4.527 4.660 0.001 0.000 0.309 237 W C 1.935 178.410 176.519 -0.072 0.000 1.206 237 W CA 1.275 58.613 57.345 -0.012 0.000 1.284 237 W CB -0.924 28.630 29.460 0.156 0.000 1.145 237 W HN -0.218 nan 8.180 nan 0.000 0.502 238 I N 1.301 121.805 120.570 -0.110 0.000 2.151 238 I HA -0.433 3.737 4.170 0.001 0.000 0.243 238 I C 2.158 177.973 176.117 -0.503 0.000 1.080 238 I CA 1.764 62.805 61.300 -0.433 0.000 1.339 238 I CB -0.832 37.013 38.000 -0.259 0.000 1.039 238 I HN 0.071 nan 8.210 nan 0.000 0.409 239 N N 0.422 118.911 118.700 -0.352 0.000 2.166 239 N HA -0.234 4.506 4.740 0.001 0.000 0.186 239 N C 1.773 177.083 175.510 -0.334 0.000 1.019 239 N CA 1.111 53.971 53.050 -0.316 0.000 0.856 239 N CB -0.391 37.963 38.487 -0.221 0.000 0.993 239 N HN 0.498 nan 8.380 nan 0.000 0.426 240 Q N 0.428 120.027 119.800 -0.335 0.000 2.030 240 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 240 Q C 1.760 177.494 176.000 -0.443 0.000 0.986 240 Q CA 1.201 56.812 55.803 -0.320 0.000 0.843 240 Q CB 0.047 28.634 28.738 -0.251 0.000 0.904 240 Q HN 0.181 nan 8.270 nan 0.000 0.420 241 I N 0.955 121.106 120.570 -0.697 0.000 2.179 241 I HA -0.284 3.886 4.170 0.001 0.000 0.242 241 I C 2.432 178.109 176.117 -0.734 0.000 1.088 241 I CA 1.245 62.048 61.300 -0.828 0.000 1.357 241 I CB -1.286 35.994 38.000 -1.200 0.000 1.051 241 I HN 0.363 nan 8.210 nan 0.000 0.409 242 L N -0.107 120.683 121.223 -0.721 0.000 2.046 242 L HA -0.240 4.100 4.340 0.001 0.000 0.208 242 L C 2.576 179.219 176.870 -0.378 0.000 1.077 242 L CA 1.238 55.686 54.840 -0.654 0.000 0.747 242 L CB -0.593 41.135 42.059 -0.552 0.000 0.896 242 L HN 0.251 nan 8.230 nan 0.000 0.432 243 Q N 0.113 119.729 119.800 -0.308 0.000 2.297 243 Q HA -0.051 4.290 4.340 0.001 0.000 0.204 243 Q C 1.844 177.749 176.000 -0.160 0.000 0.962 243 Q CA 1.378 57.063 55.803 -0.196 0.000 0.879 243 Q CB -0.037 28.600 28.738 -0.168 0.000 0.947 243 Q HN 0.432 nan 8.270 nan 0.000 0.462 244 A N -0.469 122.232 122.820 -0.198 0.000 2.275 244 A HA 0.146 4.467 4.320 0.001 0.000 0.212 244 A C 0.425 177.952 177.584 -0.095 0.000 1.201 244 A CA -0.171 51.785 52.037 -0.136 0.000 0.843 244 A CB 0.013 18.925 19.000 -0.147 0.000 0.873 244 A HN 0.224 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.637 118.700 -0.105 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.058 53.050 0.014 0.000 0.885 245 N CB 0.000 38.560 38.487 0.122 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667