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 2vpx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPRYAMAIDL SLCVGCAACA VACKMENEVP PGVFNLWIRE REVGEYPNLV DATA SEQUENCE VEFRPEQCLH CENPPCVPVC PTGASYQTKD GLVLVDPKKC IACGACIAAC DATA SEQUENCE PYDARYLHPA GYVSKCTFCA HRLEKGKVPA CVETCPTYCR TFGDLEDPES DATA SEQUENCE PVAKALKAAE RVDVLRPEQG TRPKLFYLNA PSKKGLTRES EVHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 P HA 0.353 nan 4.420 nan 0.000 0.277 2 P C -0.855 176.230 177.300 -0.359 0.000 1.276 2 P CA -0.122 62.752 63.100 -0.376 0.000 0.788 2 P CB 0.530 31.789 31.700 -0.734 0.000 1.114 3 R N 0.735 121.035 120.500 -0.333 0.000 2.358 3 R HA 0.309 4.649 4.340 0.000 0.000 0.309 3 R C -0.692 175.487 176.300 -0.201 0.000 1.026 3 R CA -0.492 55.502 56.100 -0.177 0.000 0.909 3 R CB 0.337 30.593 30.300 -0.072 0.000 1.153 3 R HN 0.548 nan 8.270 nan 0.000 0.515 4 Y N 1.340 121.627 120.300 -0.023 0.000 2.425 4 Y HA 0.271 4.821 4.550 0.000 0.000 0.331 4 Y C 0.888 176.740 175.900 -0.080 0.000 1.157 4 Y CA 0.158 58.170 58.100 -0.146 0.000 1.372 4 Y CB 1.075 39.524 38.460 -0.019 0.000 1.253 4 Y HN 0.562 nan 8.280 nan 0.000 0.536 5 A N 3.483 126.177 122.820 -0.209 0.000 2.593 5 A HA 0.836 5.156 4.320 0.000 0.000 0.290 5 A C -1.620 175.758 177.584 -0.344 0.000 1.126 5 A CA -0.915 51.096 52.037 -0.045 0.000 0.695 5 A CB 1.892 21.011 19.000 0.197 0.000 1.290 5 A HN 0.693 nan 8.150 nan 0.000 0.414 6 M N 0.462 120.076 119.600 0.023 0.000 2.386 6 M HA 0.749 5.229 4.480 0.000 0.000 0.293 6 M C -1.036 175.327 176.300 0.106 0.000 1.120 6 M CA -0.018 55.306 55.300 0.039 0.000 0.909 6 M CB 2.103 34.785 32.600 0.136 0.000 1.661 6 M HN 1.566 nan 8.290 nan 0.000 0.452 7 A N 5.705 128.577 122.820 0.086 0.000 2.356 7 A HA 0.883 5.203 4.320 0.000 0.000 0.310 7 A C -1.384 176.243 177.584 0.073 0.000 1.075 7 A CA -0.640 51.457 52.037 0.100 0.000 0.746 7 A CB 0.886 19.942 19.000 0.093 0.000 1.221 7 A HN 0.858 nan 8.150 nan 0.000 0.443 8 I N 1.897 122.512 120.570 0.074 0.000 2.436 8 I HA 0.257 4.427 4.170 0.000 0.000 0.289 8 I C -0.965 175.257 176.117 0.176 0.000 1.010 8 I CA -0.706 60.667 61.300 0.122 0.000 1.098 8 I CB 2.057 40.153 38.000 0.160 0.000 1.266 8 I HN 0.584 nan 8.210 nan 0.000 0.434 9 D N 6.392 126.875 120.400 0.138 0.000 2.295 9 D HA 0.246 4.886 4.640 0.000 0.000 0.248 9 D C 0.588 176.971 176.300 0.138 0.000 1.154 9 D CA -0.013 54.064 54.000 0.129 0.000 0.857 9 D CB 1.494 42.352 40.800 0.097 0.000 1.117 9 D HN 0.463 nan 8.370 nan 0.000 0.468 10 L N 2.763 124.074 121.223 0.146 0.000 2.558 10 L HA -0.026 4.314 4.340 0.000 0.000 0.225 10 L C 2.155 179.098 176.870 0.121 0.000 1.128 10 L CA 0.184 55.103 54.840 0.132 0.000 0.868 10 L CB -0.062 42.050 42.059 0.089 0.000 1.006 10 L HN 0.354 nan 8.230 nan 0.000 0.454 11 S N -0.434 115.327 115.700 0.100 0.000 2.496 11 S HA 0.040 4.510 4.470 0.000 0.000 0.224 11 S C 1.637 176.287 174.600 0.083 0.000 0.996 11 S CA 0.347 58.599 58.200 0.088 0.000 0.927 11 S CB 0.042 63.283 63.200 0.069 0.000 0.774 11 S HN 0.429 nan 8.310 nan 0.000 0.524 12 L N 0.436 121.706 121.223 0.078 0.000 2.537 12 L HA 0.356 4.696 4.340 0.000 0.000 0.224 12 L C 1.326 178.209 176.870 0.023 0.000 1.065 12 L CA -0.401 54.472 54.840 0.055 0.000 0.860 12 L CB -0.195 41.904 42.059 0.066 0.000 1.086 12 L HN 0.341 nan 8.230 nan 0.000 0.482 13 C N 1.744 121.073 119.300 0.047 0.000 2.634 13 C HA 0.133 4.593 4.460 0.000 0.000 0.418 13 C C 1.814 176.706 174.990 -0.163 0.000 1.373 13 C CA -0.143 58.875 59.018 0.001 0.000 1.756 13 C CB 0.252 28.044 27.740 0.087 0.000 2.589 13 C HN 0.357 nan 8.230 nan 0.000 0.602 14 V N 3.860 123.567 119.914 -0.345 0.000 3.380 14 V HA 0.456 4.576 4.120 0.000 0.000 0.307 14 V C 1.239 176.765 176.094 -0.947 0.000 1.434 14 V CA 0.681 62.497 62.300 -0.806 0.000 1.075 14 V CB -0.477 31.066 31.823 -0.468 0.000 0.954 14 V HN 1.663 nan 8.190 nan 0.000 0.444 15 G N 1.546 110.085 108.800 -0.434 0.000 2.249 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.273 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.273 15 G C 0.257 175.101 174.900 -0.094 0.000 1.036 15 G CA 0.295 45.320 45.100 -0.124 0.000 0.824 15 G HN 1.647 nan 8.290 nan 0.000 0.504 16 C N -0.787 118.440 119.300 -0.121 0.000 2.289 16 C HA 0.796 5.256 4.460 0.000 0.000 0.340 16 C C 1.542 176.509 174.990 -0.038 0.000 1.152 16 C CA -0.682 58.291 59.018 -0.076 0.000 1.650 16 C CB 0.147 27.832 27.740 -0.092 0.000 2.203 16 C HN 1.661 nan 8.230 nan 0.000 0.511 17 A N 3.148 125.965 122.820 -0.006 0.000 2.510 17 A HA 0.390 4.710 4.320 0.000 0.000 0.232 17 A C 1.845 179.435 177.584 0.010 0.000 1.715 17 A CA 0.753 52.798 52.037 0.013 0.000 1.612 17 A CB -0.852 18.169 19.000 0.036 0.000 0.795 17 A HN 1.511 nan 8.150 nan 0.000 0.637 18 A N -0.127 122.684 122.820 -0.015 0.000 1.877 18 A HA -0.226 4.094 4.320 0.000 0.000 0.216 18 A C 2.393 179.974 177.584 -0.005 0.000 1.186 18 A CA 1.832 53.858 52.037 -0.018 0.000 0.620 18 A CB -1.442 17.530 19.000 -0.047 0.000 0.822 18 A HN 1.355 nan 8.150 nan 0.000 0.443 19 C N -1.149 118.146 119.300 -0.008 0.000 2.429 19 C HA 0.174 4.634 4.460 0.000 0.000 0.277 19 C C 2.890 177.902 174.990 0.037 0.000 1.262 19 C CA 0.553 59.573 59.018 0.003 0.000 1.733 19 C CB -1.556 26.183 27.740 -0.003 0.000 2.010 19 C HN 0.682 nan 8.230 nan 0.000 0.483 20 A N 1.018 123.870 122.820 0.054 0.000 1.933 20 A HA 0.019 4.339 4.320 0.000 0.000 0.218 20 A C 2.399 180.056 177.584 0.121 0.000 1.175 20 A CA 2.273 54.375 52.037 0.107 0.000 0.628 20 A CB -0.784 18.287 19.000 0.118 0.000 0.814 20 A HN 0.534 nan 8.150 nan 0.000 0.444 21 V N -0.399 119.564 119.914 0.083 0.000 2.488 21 V HA -0.128 3.992 4.120 0.000 0.000 0.246 21 V C 3.002 179.129 176.094 0.055 0.000 1.046 21 V CA 1.548 63.892 62.300 0.074 0.000 1.053 21 V CB -1.169 30.684 31.823 0.049 0.000 0.679 21 V HN 0.588 nan 8.190 nan 0.000 0.458 22 A N -0.552 122.292 122.820 0.039 0.000 1.883 22 A HA -0.308 4.012 4.320 0.000 0.000 0.217 22 A C 2.455 180.067 177.584 0.048 0.000 1.186 22 A CA 2.228 54.283 52.037 0.029 0.000 0.624 22 A CB -1.219 17.786 19.000 0.009 0.000 0.822 22 A HN 0.622 nan 8.150 nan 0.000 0.444 23 C N -0.578 118.761 119.300 0.066 0.000 2.436 23 C HA -0.084 4.376 4.460 0.000 0.000 0.277 23 C C 2.622 177.667 174.990 0.091 0.000 1.241 23 C CA 1.630 60.702 59.018 0.091 0.000 1.721 23 C CB -1.020 26.790 27.740 0.116 0.000 2.043 23 C HN 0.534 nan 8.230 nan 0.000 0.472 24 K N 0.238 120.693 120.400 0.091 0.000 2.107 24 K HA -0.185 4.135 4.320 0.000 0.000 0.211 24 K C 2.065 178.683 176.600 0.031 0.000 1.049 24 K CA 1.858 58.178 56.287 0.054 0.000 0.927 24 K CB -0.459 32.074 32.500 0.055 0.000 0.714 24 K HN 0.550 nan 8.250 nan 0.000 0.452 25 M N -0.231 119.391 119.600 0.036 0.000 2.115 25 M HA -0.103 4.377 4.480 0.000 0.000 0.261 25 M C 2.181 178.498 176.300 0.028 0.000 1.079 25 M CA 1.299 56.614 55.300 0.024 0.000 1.143 25 M CB -0.977 31.637 32.600 0.022 0.000 1.332 25 M HN 0.069 nan 8.290 nan 0.000 0.421 26 E N 1.196 121.423 120.200 0.045 0.000 2.085 26 E HA -0.193 4.157 4.350 0.000 0.000 0.194 26 E C 1.122 177.741 176.600 0.032 0.000 0.994 26 E CA 1.875 58.311 56.400 0.059 0.000 0.801 26 E CB -0.204 29.558 29.700 0.103 0.000 0.743 26 E HN 0.593 nan 8.360 nan 0.000 0.453 27 N N -0.135 118.596 118.700 0.051 0.000 2.280 27 N HA 0.077 4.817 4.740 0.000 0.000 0.192 27 N C -0.699 174.838 175.510 0.044 0.000 1.109 27 N CA 0.458 53.531 53.050 0.037 0.000 0.855 27 N CB 0.423 38.976 38.487 0.109 0.000 0.974 27 N HN 0.149 nan 8.380 nan 0.000 0.482 28 E N -0.540 119.676 120.200 0.027 0.000 2.722 28 E HA -0.186 4.164 4.350 0.000 0.000 0.265 28 E C -0.726 175.879 176.600 0.009 0.000 1.081 28 E CA 0.030 56.441 56.400 0.019 0.000 0.781 28 E CB -1.711 28.007 29.700 0.031 0.000 1.372 28 E HN 0.108 nan 8.360 nan 0.000 0.423 29 V N 2.069 121.982 119.914 -0.001 0.000 2.506 29 V HA -0.013 4.107 4.120 0.000 0.000 0.296 29 V C -0.892 175.069 176.094 -0.222 0.000 1.004 29 V CA -0.103 62.150 62.300 -0.079 0.000 1.150 29 V CB -0.413 31.361 31.823 -0.082 0.000 0.911 29 V HN 0.127 nan 8.190 nan 0.000 0.476 30 P HA 0.111 nan 4.420 nan 0.000 0.271 30 P C -2.116 174.949 177.300 -0.392 0.000 1.238 30 P CA -1.290 61.607 63.100 -0.339 0.000 0.794 30 P CB 0.037 31.477 31.700 -0.434 0.000 0.959 31 P HA -0.188 nan 4.420 nan 0.000 0.212 31 P C 1.530 178.571 177.300 -0.432 0.000 1.174 31 P CA 2.319 65.235 63.100 -0.307 0.000 0.934 31 P CB -0.732 30.857 31.700 -0.185 0.000 0.791 32 G N -1.391 107.197 108.800 -0.354 0.000 2.882 32 G HA2 0.161 4.121 3.960 0.000 0.000 0.206 32 G HA3 0.161 4.121 3.960 0.000 0.000 0.206 32 G C 0.297 174.906 174.900 -0.485 0.000 1.155 32 G CA 0.362 45.262 45.100 -0.334 0.000 0.800 32 G HN 0.379 nan 8.290 nan 0.000 0.524 33 V N -3.979 115.423 119.914 -0.854 0.000 3.141 33 V HA 0.940 5.060 4.120 0.000 0.000 0.312 33 V C -1.275 174.023 176.094 -1.325 0.000 1.157 33 V CA -1.940 59.782 62.300 -0.964 0.000 1.041 33 V CB 1.917 32.995 31.823 -1.242 0.000 1.071 33 V HN -0.040 nan 8.190 nan 0.000 0.441 34 F N -0.090 119.603 119.950 -0.429 0.000 2.604 34 F HA 0.517 5.044 4.527 0.000 0.000 0.316 34 F C 0.768 176.726 175.800 0.264 0.000 1.136 34 F CA -0.609 57.363 58.000 -0.047 0.000 0.989 34 F CB 2.030 41.099 39.000 0.116 0.000 1.258 34 F HN 0.532 nan 8.300 nan 0.000 0.451 35 N N 0.956 119.949 118.700 0.489 0.000 2.416 35 N HA 0.080 4.820 4.740 0.000 0.000 0.177 35 N C -0.714 175.065 175.510 0.448 0.000 1.036 35 N CA 0.364 53.727 53.050 0.521 0.000 0.901 35 N CB 0.631 39.328 38.487 0.351 0.000 0.976 35 N HN 0.258 nan 8.380 nan 0.000 0.444 36 L N 0.386 121.882 121.223 0.455 0.000 2.455 36 L HA 0.464 4.804 4.340 0.000 0.000 0.264 36 L C -1.882 175.204 176.870 0.360 0.000 0.968 36 L CA -0.916 54.027 54.840 0.172 0.000 0.827 36 L CB 0.854 42.971 42.059 0.098 0.000 1.317 36 L HN 0.153 nan 8.230 nan 0.000 0.407 37 W N 4.183 125.509 121.300 0.043 0.000 3.042 37 W HA 0.851 5.511 4.660 0.000 0.000 0.342 37 W C -1.788 174.723 176.519 -0.012 0.000 1.240 37 W CA -1.031 56.273 57.345 -0.068 0.000 1.166 37 W CB 0.822 30.172 29.460 -0.185 0.000 1.469 37 W HN 0.308 nan 8.180 nan 0.000 0.579 38 I N 2.580 123.254 120.570 0.172 0.000 2.433 38 I HA 0.475 4.645 4.170 0.000 0.000 0.292 38 I C -0.193 176.030 176.117 0.176 0.000 1.001 38 I CA -1.194 60.164 61.300 0.097 0.000 1.119 38 I CB 1.391 39.446 38.000 0.093 0.000 1.289 38 I HN 0.722 nan 8.210 nan 0.000 0.438 39 R N 4.597 125.181 120.500 0.139 0.000 2.532 39 R HA 0.580 4.920 4.340 0.000 0.000 0.295 39 R C -0.824 175.504 176.300 0.046 0.000 0.968 39 R CA -0.443 55.730 56.100 0.123 0.000 0.916 39 R CB 1.992 32.375 30.300 0.139 0.000 1.124 39 R HN 0.815 nan 8.270 nan 0.000 0.463 40 E N 3.999 124.202 120.200 0.005 0.000 2.246 40 E HA 0.342 4.692 4.350 0.000 0.000 0.266 40 E C -1.463 175.053 176.600 -0.139 0.000 0.880 40 E CA -0.773 55.572 56.400 -0.092 0.000 0.762 40 E CB 1.573 31.270 29.700 -0.005 0.000 1.180 40 E HN 0.511 nan 8.360 nan 0.000 0.416 41 R N 2.754 123.121 120.500 -0.223 0.000 2.621 41 R HA 0.213 4.553 4.340 0.000 0.000 0.284 41 R C -1.058 175.110 176.300 -0.219 0.000 0.998 41 R CA -0.725 55.267 56.100 -0.181 0.000 0.895 41 R CB 1.845 32.058 30.300 -0.145 0.000 1.195 41 R HN 0.733 nan 8.270 nan 0.000 0.450 42 E N 2.091 122.188 120.200 -0.171 0.000 2.222 42 E HA 0.483 4.833 4.350 0.000 0.000 0.272 42 E C -1.133 175.390 176.600 -0.128 0.000 0.982 42 E CA -0.853 55.452 56.400 -0.159 0.000 0.842 42 E CB 1.995 31.617 29.700 -0.130 0.000 1.144 42 E HN 0.113 nan 8.360 nan 0.000 0.397 43 V N 1.523 121.369 119.914 -0.112 0.000 2.447 43 V HA 0.650 4.770 4.120 0.000 0.000 0.292 43 V C 0.258 176.312 176.094 -0.067 0.000 1.021 43 V CA 0.106 62.353 62.300 -0.087 0.000 0.850 43 V CB 0.540 32.315 31.823 -0.080 0.000 1.005 43 V HN 1.099 nan 8.190 nan 0.000 0.426 44 G N 3.895 112.661 108.800 -0.057 0.000 2.662 44 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 44 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 44 G C -0.670 174.197 174.900 -0.055 0.000 1.271 44 G CA -0.678 44.398 45.100 -0.040 0.000 0.816 44 G HN 0.617 nan 8.290 nan 0.000 0.608 45 E N -0.728 119.454 120.200 -0.031 0.000 2.622 45 E HA 0.357 4.707 4.350 0.000 0.000 0.255 45 E C 1.277 177.863 176.600 -0.023 0.000 1.313 45 E CA -0.378 55.995 56.400 -0.045 0.000 1.011 45 E CB 0.412 30.140 29.700 0.046 0.000 1.173 45 E HN 0.494 nan 8.360 nan 0.000 0.601 46 Y N 0.553 120.854 120.300 0.002 0.000 2.108 46 Y HA -0.242 4.308 4.550 0.000 0.000 0.274 46 Y C -0.148 175.754 175.900 0.003 0.000 1.229 46 Y CA 2.059 60.160 58.100 0.003 0.000 1.129 46 Y CB -1.288 37.174 38.460 0.004 0.000 0.946 46 Y HN 0.507 nan 8.280 nan 0.000 0.509 47 P HA 0.183 nan 4.420 nan 0.000 0.274 47 P C -1.017 176.323 177.300 0.066 0.000 1.352 47 P CA 0.542 63.708 63.100 0.110 0.000 0.947 47 P CB 0.573 32.323 31.700 0.084 0.000 1.437 48 N N 0.530 119.264 118.700 0.056 0.000 2.884 48 N HA 0.134 4.874 4.740 0.000 0.000 0.211 48 N C -1.597 173.918 175.510 0.009 0.000 1.442 48 N CA -0.221 52.846 53.050 0.028 0.000 0.757 48 N CB 0.556 39.057 38.487 0.024 0.000 1.461 48 N HN -0.028 nan 8.380 nan 0.000 0.557 49 L N 1.316 122.541 121.223 0.004 0.000 2.276 49 L HA 0.558 4.898 4.340 0.000 0.000 0.286 49 L C -0.736 176.117 176.870 -0.028 0.000 1.024 49 L CA -0.785 54.040 54.840 -0.024 0.000 0.826 49 L CB 1.397 43.438 42.059 -0.031 0.000 1.211 49 L HN 0.025 nan 8.230 nan 0.000 0.422 50 V N 5.413 125.298 119.914 -0.048 0.000 2.581 50 V HA 0.626 4.746 4.120 0.000 0.000 0.303 50 V C -0.475 175.550 176.094 -0.115 0.000 1.041 50 V CA -0.721 61.544 62.300 -0.059 0.000 0.907 50 V CB 2.267 34.060 31.823 -0.051 0.000 0.994 50 V HN 0.400 nan 8.190 nan 0.000 0.442 51 V N 3.693 123.513 119.914 -0.156 0.000 2.487 51 V HA 0.462 4.582 4.120 0.000 0.000 0.298 51 V C -0.248 175.560 176.094 -0.478 0.000 1.028 51 V CA -0.600 61.492 62.300 -0.348 0.000 0.860 51 V CB 1.785 33.346 31.823 -0.437 0.000 0.991 51 V HN 0.951 nan 8.190 nan 0.000 0.427 52 E N 4.234 124.136 120.200 -0.498 0.000 2.145 52 E HA 0.527 4.877 4.350 0.000 0.000 0.270 52 E C -1.736 174.555 176.600 -0.514 0.000 0.906 52 E CA -0.526 55.646 56.400 -0.380 0.000 0.761 52 E CB 1.134 30.702 29.700 -0.220 0.000 1.116 52 E HN 0.521 nan 8.360 nan 0.000 0.408 53 F N 3.693 123.612 119.950 -0.052 0.000 2.427 53 F HA 0.472 4.999 4.527 0.000 0.000 0.346 53 F C 0.596 176.356 175.800 -0.067 0.000 1.120 53 F CA -0.822 57.153 58.000 -0.042 0.000 1.033 53 F CB 1.446 40.433 39.000 -0.021 0.000 1.126 53 F HN 0.230 nan 8.300 nan 0.000 0.462 54 R N 4.411 124.957 120.500 0.076 0.000 2.539 54 R HA 0.377 4.717 4.340 0.000 0.000 0.295 54 R C -3.196 173.103 176.300 -0.001 0.000 1.138 54 R CA -1.898 54.182 56.100 -0.034 0.000 0.936 54 R CB 2.124 32.305 30.300 -0.199 0.000 1.182 54 R HN 0.242 nan 8.270 nan 0.000 0.459 55 P HA 0.202 nan 4.420 nan 0.000 0.279 55 P C -1.198 176.016 177.300 -0.144 0.000 1.239 55 P CA -0.152 62.915 63.100 -0.055 0.000 0.789 55 P CB 1.009 32.706 31.700 -0.005 0.000 0.933 56 E N 1.652 121.497 120.200 -0.591 0.000 2.234 56 E HA 0.420 4.770 4.350 0.000 0.000 0.266 56 E C -0.549 175.250 176.600 -1.335 0.000 0.877 56 E CA -0.627 55.293 56.400 -0.800 0.000 0.758 56 E CB 1.879 31.137 29.700 -0.736 0.000 1.170 56 E HN 0.459 nan 8.360 nan 0.000 0.415 57 Q N 0.682 120.068 119.800 -0.690 0.000 2.804 57 Q HA 0.314 4.654 4.340 0.000 0.000 0.302 57 Q C -0.772 175.112 176.000 -0.193 0.000 0.885 57 Q CA -1.024 54.508 55.803 -0.452 0.000 0.759 57 Q CB 0.820 29.425 28.738 -0.222 0.000 1.465 57 Q HN 0.626 nan 8.270 nan 0.000 0.432 58 C N 1.661 120.908 119.300 -0.088 0.000 2.275 58 C HA -0.007 4.453 4.460 0.000 0.000 0.391 58 C C 1.324 176.161 174.990 -0.255 0.000 1.503 58 C CA 0.323 59.217 59.018 -0.206 0.000 1.502 58 C CB -1.160 26.344 27.740 -0.394 0.000 2.529 58 C HN 0.698 nan 8.230 nan 0.000 0.588 59 L N 6.051 127.070 121.223 -0.340 0.000 2.607 59 L HA 0.222 4.562 4.340 0.000 0.000 0.228 59 L C 1.136 177.852 176.870 -0.257 0.000 1.123 59 L CA -0.111 54.529 54.840 -0.333 0.000 0.890 59 L CB -0.730 41.016 42.059 -0.521 0.000 1.103 59 L HN 0.791 nan 8.230 nan 0.000 0.468 60 H N -0.122 118.702 119.070 -0.409 0.000 2.496 60 H HA -0.163 4.393 4.556 0.000 0.000 0.323 60 H C 0.328 175.534 175.328 -0.202 0.000 1.054 60 H CA 0.177 56.004 56.048 -0.368 0.000 1.095 60 H CB -1.355 28.024 29.762 -0.638 0.000 1.595 60 H HN 0.411 nan 8.280 nan 0.000 0.388 61 C N 0.706 119.922 119.300 -0.141 0.000 2.634 61 C HA -0.056 4.404 4.460 0.000 0.000 0.417 61 C C 2.315 177.296 174.990 -0.014 0.000 1.334 61 C CA 0.217 59.190 59.018 -0.076 0.000 1.829 61 C CB 0.377 28.098 27.740 -0.030 0.000 2.665 61 C HN 0.746 nan 8.230 nan 0.000 0.614 62 E N 1.098 121.304 120.200 0.011 0.000 2.216 62 E HA -0.092 4.258 4.350 0.000 0.000 0.192 62 E C 0.685 177.306 176.600 0.035 0.000 0.988 62 E CA 0.746 57.169 56.400 0.039 0.000 0.834 62 E CB 0.101 29.835 29.700 0.055 0.000 0.772 62 E HN 0.665 nan 8.360 nan 0.000 0.479 63 N N 0.823 119.541 118.700 0.031 0.000 2.918 63 N HA 0.144 4.884 4.740 0.000 0.000 0.270 63 N C -2.781 172.748 175.510 0.031 0.000 1.536 63 N CA -2.357 50.713 53.050 0.033 0.000 0.877 63 N CB 1.043 39.552 38.487 0.037 0.000 1.190 63 N HN -0.083 nan 8.380 nan 0.000 0.492 64 P HA 0.197 nan 4.420 nan 0.000 0.269 64 P C -2.107 175.203 177.300 0.017 0.000 1.252 64 P CA -1.013 62.094 63.100 0.012 0.000 0.780 64 P CB 1.233 32.922 31.700 -0.019 0.000 0.829 65 P HA -0.064 nan 4.420 nan 0.000 0.234 65 P C 1.242 178.547 177.300 0.009 0.000 1.167 65 P CA 0.576 63.686 63.100 0.017 0.000 0.763 65 P CB -0.329 31.380 31.700 0.015 0.000 0.835 66 C N -3.229 116.074 119.300 0.005 0.000 2.562 66 C HA 0.190 4.650 4.460 0.000 0.000 0.266 66 C C 2.246 177.232 174.990 -0.007 0.000 1.382 66 C CA -0.314 58.700 59.018 -0.005 0.000 1.742 66 C CB -1.794 25.935 27.740 -0.018 0.000 1.812 66 C HN 0.031 nan 8.230 nan 0.000 0.559 67 V N 2.326 122.241 119.914 0.001 0.000 2.391 67 V HA 0.086 4.206 4.120 0.000 0.000 0.237 67 V C 0.176 176.285 176.094 0.025 0.000 1.046 67 V CA 1.549 63.858 62.300 0.015 0.000 1.053 67 V CB -1.312 30.524 31.823 0.022 0.000 0.704 67 V HN 0.195 nan 8.190 nan 0.000 0.475 68 P HA -0.147 nan 4.420 nan 0.000 0.219 68 P C 1.529 178.840 177.300 0.019 0.000 1.144 68 P CA 1.413 64.526 63.100 0.022 0.000 0.806 68 P CB 0.012 31.724 31.700 0.019 0.000 0.771 69 V N -0.872 119.051 119.914 0.015 0.000 3.649 69 V HA 0.036 4.156 4.120 0.000 0.000 0.275 69 V C 1.025 177.128 176.094 0.014 0.000 1.281 69 V CA 0.070 62.377 62.300 0.012 0.000 1.143 69 V CB -0.625 31.203 31.823 0.008 0.000 0.892 69 V HN 0.170 nan 8.190 nan 0.000 0.441 70 C N 3.048 122.359 119.300 0.019 0.000 2.394 70 C HA 0.422 4.882 4.460 0.000 0.000 0.362 70 C C 0.226 175.230 174.990 0.023 0.000 1.268 70 C CA -1.283 57.748 59.018 0.023 0.000 1.828 70 C CB 0.963 28.722 27.740 0.031 0.000 2.442 70 C HN 0.451 nan 8.230 nan 0.000 0.549 71 P HA 0.001 nan 4.420 nan 0.000 0.218 71 P C 0.856 178.166 177.300 0.017 0.000 1.152 71 P CA 1.166 64.276 63.100 0.016 0.000 0.826 71 P CB 0.062 31.770 31.700 0.014 0.000 0.790 72 T N -0.762 113.804 114.554 0.020 0.000 2.833 72 T HA 0.487 4.837 4.350 0.000 0.000 0.292 72 T C 1.142 175.857 174.700 0.024 0.000 1.031 72 T CA 0.137 62.248 62.100 0.018 0.000 0.937 72 T CB 0.525 69.405 68.868 0.021 0.000 1.256 72 T HN 0.011 nan 8.240 nan 0.000 0.551 73 G N -0.329 108.485 108.800 0.024 0.000 3.805 73 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 73 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 73 G C 1.221 176.167 174.900 0.077 0.000 1.077 73 G CA 0.469 45.592 45.100 0.039 0.000 0.852 73 G HN 0.725 nan 8.290 nan 0.000 0.531 74 A N 0.396 123.262 122.820 0.076 0.000 1.908 74 A HA 0.048 4.368 4.320 0.000 0.000 0.218 74 A C 1.818 179.529 177.584 0.212 0.000 1.181 74 A CA 1.353 53.460 52.037 0.117 0.000 0.627 74 A CB -0.301 18.739 19.000 0.067 0.000 0.818 74 A HN 0.471 nan 8.150 nan 0.000 0.445 75 S N -0.148 115.633 115.700 0.136 0.000 2.448 75 S HA 0.504 4.974 4.470 0.000 0.000 0.279 75 S C -0.635 174.062 174.600 0.163 0.000 1.195 75 S CA -0.485 57.764 58.200 0.082 0.000 1.051 75 S CB -0.363 62.854 63.200 0.028 0.000 0.948 75 S HN 0.540 nan 8.310 nan 0.000 0.493 76 Y N 1.821 122.123 120.300 0.003 0.000 2.597 76 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 76 Y C -0.833 175.083 175.900 0.026 0.000 1.097 76 Y CA -1.271 56.837 58.100 0.013 0.000 1.037 76 Y CB 1.032 39.502 38.460 0.015 0.000 1.305 76 Y HN 0.484 nan 8.280 nan 0.000 0.463 77 Q N 2.225 122.116 119.800 0.151 0.000 2.307 77 Q HA 0.447 4.787 4.340 0.000 0.000 0.262 77 Q C -0.900 175.228 176.000 0.213 0.000 0.961 77 Q CA -0.634 55.225 55.803 0.093 0.000 0.882 77 Q CB 1.759 30.541 28.738 0.073 0.000 1.264 77 Q HN 0.942 nan 8.270 nan 0.000 0.446 78 T N 2.665 117.338 114.554 0.198 0.000 2.813 78 T HA 0.053 4.403 4.350 0.000 0.000 0.297 78 T C 0.866 175.666 174.700 0.166 0.000 1.036 78 T CA -0.284 61.957 62.100 0.235 0.000 1.044 78 T CB 0.829 69.835 68.868 0.230 0.000 0.993 78 T HN 0.536 nan 8.240 nan 0.000 0.535 79 K N 0.840 121.327 120.400 0.144 0.000 2.362 79 K HA 0.007 4.327 4.320 0.000 0.000 0.200 79 K C 1.131 177.780 176.600 0.083 0.000 1.046 79 K CA 1.053 57.399 56.287 0.097 0.000 0.952 79 K CB 0.129 32.673 32.500 0.074 0.000 0.753 79 K HN 0.420 nan 8.250 nan 0.000 0.466 80 D N -1.535 118.941 120.400 0.128 0.000 2.369 80 D HA 0.141 4.781 4.640 0.000 0.000 0.211 80 D C 0.505 176.898 176.300 0.155 0.000 1.077 80 D CA 0.713 54.767 54.000 0.090 0.000 0.842 80 D CB 0.938 41.845 40.800 0.179 0.000 0.947 80 D HN 0.303 nan 8.370 nan 0.000 0.509 81 G N 1.180 110.088 108.800 0.180 0.000 2.148 81 G HA2 -0.208 3.752 3.960 0.000 0.000 0.203 81 G HA3 -0.208 3.752 3.960 0.000 0.000 0.203 81 G C 0.109 175.155 174.900 0.243 0.000 0.993 81 G CA -0.440 44.773 45.100 0.189 0.000 0.661 81 G HN 0.244 nan 8.290 nan 0.000 0.518 82 L N 0.822 122.194 121.223 0.248 0.000 2.307 82 L HA 0.659 5.000 4.340 0.000 0.000 0.282 82 L C 0.383 177.342 176.870 0.148 0.000 1.051 82 L CA -1.155 53.828 54.840 0.238 0.000 0.804 82 L CB 1.846 44.005 42.059 0.167 0.000 1.197 82 L HN -0.083 nan 8.230 nan 0.000 0.431 83 V N 5.173 125.195 119.914 0.181 0.000 2.370 83 V HA 0.486 4.606 4.120 0.000 0.000 0.279 83 V C 0.197 176.150 176.094 -0.236 0.000 1.029 83 V CA -0.197 62.015 62.300 -0.146 0.000 0.870 83 V CB 1.512 33.170 31.823 -0.276 0.000 0.984 83 V HN 0.548 nan 8.190 nan 0.000 0.451 84 L N 4.719 125.652 121.223 -0.484 0.000 2.301 84 L HA 0.766 5.106 4.340 0.000 0.000 0.249 84 L C -1.070 175.496 176.870 -0.507 0.000 1.069 84 L CA -1.087 53.466 54.840 -0.478 0.000 0.865 84 L CB 2.486 44.232 42.059 -0.521 0.000 1.467 84 L HN 0.251 nan 8.230 nan 0.000 0.419 85 V N -0.003 119.779 119.914 -0.221 0.000 2.577 85 V HA 0.260 4.380 4.120 0.000 0.000 0.303 85 V C -1.180 174.979 176.094 0.108 0.000 1.042 85 V CA -0.490 61.789 62.300 -0.036 0.000 0.872 85 V CB 1.944 33.760 31.823 -0.012 0.000 0.998 85 V HN 0.643 nan 8.190 nan 0.000 0.423 86 D N 6.799 127.344 120.400 0.242 0.000 2.441 86 D HA 0.311 4.951 4.640 0.000 0.000 0.221 86 D C -1.697 174.585 176.300 -0.030 0.000 1.156 86 D CA -2.105 51.975 54.000 0.133 0.000 0.896 86 D CB 2.030 42.890 40.800 0.101 0.000 1.028 86 D HN 0.208 nan 8.370 nan 0.000 0.509 87 P HA -0.110 nan 4.420 nan 0.000 0.222 87 P C 0.867 178.032 177.300 -0.226 0.000 1.142 87 P CA 0.915 63.789 63.100 -0.378 0.000 0.788 87 P CB 0.312 31.397 31.700 -1.026 0.000 0.767 88 K N -0.428 119.884 120.400 -0.146 0.000 2.365 88 K HA -0.029 4.291 4.320 0.000 0.000 0.199 88 K C 1.593 178.164 176.600 -0.049 0.000 1.045 88 K CA 0.993 57.225 56.287 -0.091 0.000 0.962 88 K CB 0.000 32.455 32.500 -0.075 0.000 0.759 88 K HN 0.137 nan 8.250 nan 0.000 0.469 89 K N -0.932 119.449 120.400 -0.033 0.000 2.380 89 K HA 0.122 4.442 4.320 0.000 0.000 0.198 89 K C -0.011 176.595 176.600 0.010 0.000 1.070 89 K CA -0.216 56.066 56.287 -0.008 0.000 1.040 89 K CB 0.702 33.201 32.500 -0.001 0.000 0.903 89 K HN 0.034 nan 8.250 nan 0.000 0.549 90 C N 2.719 122.027 119.300 0.013 0.000 2.648 90 C HA 0.154 4.614 4.460 0.000 0.000 0.415 90 C C 1.681 176.704 174.990 0.055 0.000 1.366 90 C CA -0.545 58.500 59.018 0.046 0.000 1.756 90 C CB -0.912 26.876 27.740 0.081 0.000 2.549 90 C HN 0.557 nan 8.230 nan 0.000 0.597 91 I N 4.217 124.816 120.570 0.047 0.000 3.976 91 I HA 0.384 4.554 4.170 0.000 0.000 0.337 91 I C 1.186 177.331 176.117 0.045 0.000 1.359 91 I CA 0.474 61.799 61.300 0.042 0.000 1.098 91 I CB -0.458 37.558 38.000 0.028 0.000 1.027 91 I HN 0.842 nan 8.210 nan 0.000 0.394 92 A N 1.661 124.515 122.820 0.056 0.000 2.687 92 A HA -0.260 4.060 4.320 0.000 0.000 0.299 92 A C 1.475 179.077 177.584 0.030 0.000 1.497 92 A CA 0.978 53.043 52.037 0.047 0.000 0.751 92 A CB -2.561 16.470 19.000 0.051 0.000 1.048 92 A HN 1.003 nan 8.150 nan 0.000 0.464 93 C N -2.602 116.714 119.300 0.026 0.000 2.514 93 C HA 0.515 4.975 4.460 0.000 0.000 0.271 93 C C 2.350 177.348 174.990 0.014 0.000 1.399 93 C CA 0.629 59.658 59.018 0.018 0.000 1.765 93 C CB -0.830 26.920 27.740 0.017 0.000 1.893 93 C HN 2.658 nan 8.230 nan 0.000 0.531 94 G N 0.483 109.292 108.800 0.014 0.000 2.148 94 G HA2 -0.124 3.836 3.960 0.000 0.000 0.254 94 G HA3 -0.124 3.836 3.960 0.000 0.000 0.254 94 G C 1.146 176.050 174.900 0.007 0.000 0.981 94 G CA 0.710 45.816 45.100 0.010 0.000 0.670 94 G HN 1.309 nan 8.290 nan 0.000 0.528 95 A N -0.162 122.662 122.820 0.007 0.000 1.933 95 A HA 0.038 4.358 4.320 0.000 0.000 0.218 95 A C 2.844 180.430 177.584 0.003 0.000 1.175 95 A CA 2.600 54.640 52.037 0.005 0.000 0.628 95 A CB -1.126 17.878 19.000 0.008 0.000 0.814 95 A HN 1.748 nan 8.150 nan 0.000 0.444 96 C N -1.033 118.268 119.300 0.002 0.000 2.435 96 C HA 0.110 4.570 4.460 0.000 0.000 0.279 96 C C 2.364 177.353 174.990 -0.002 0.000 1.321 96 C CA 0.554 59.570 59.018 -0.003 0.000 1.752 96 C CB -1.601 26.133 27.740 -0.010 0.000 1.959 96 C HN 0.511 nan 8.230 nan 0.000 0.500 97 I N 2.352 122.923 120.570 0.001 0.000 2.202 97 I HA -0.085 4.085 4.170 0.000 0.000 0.242 97 I C 3.115 179.233 176.117 0.003 0.000 1.091 97 I CA 1.522 62.827 61.300 0.008 0.000 1.368 97 I CB -0.639 37.368 38.000 0.013 0.000 1.058 97 I HN 0.323 nan 8.210 nan 0.000 0.410 98 A N 0.787 123.606 122.820 -0.002 0.000 1.908 98 A HA -0.204 4.116 4.320 0.000 0.000 0.218 98 A C 2.456 180.031 177.584 -0.015 0.000 1.181 98 A CA 2.143 54.175 52.037 -0.008 0.000 0.627 98 A CB -0.799 18.197 19.000 -0.006 0.000 0.818 98 A HN 0.456 nan 8.150 nan 0.000 0.445 99 A N -1.771 121.043 122.820 -0.011 0.000 2.021 99 A HA 0.100 4.420 4.320 0.000 0.000 0.216 99 A C 1.390 178.962 177.584 -0.021 0.000 1.163 99 A CA 0.745 52.773 52.037 -0.015 0.000 0.676 99 A CB -0.958 18.039 19.000 -0.006 0.000 0.818 99 A HN 0.679 nan 8.150 nan 0.000 0.453 100 C N 1.738 121.034 119.300 -0.006 0.000 2.627 100 C HA 0.428 4.888 4.460 0.000 0.000 0.404 100 C C -1.442 173.505 174.990 -0.071 0.000 1.340 100 C CA -1.317 57.710 59.018 0.015 0.000 1.758 100 C CB 0.050 27.830 27.740 0.066 0.000 2.501 100 C HN 0.380 nan 8.230 nan 0.000 0.588 101 P HA 0.102 nan 4.420 nan 0.000 0.249 101 P C -0.389 176.515 177.300 -0.659 0.000 1.241 101 P CA 0.944 63.729 63.100 -0.525 0.000 0.781 101 P CB -0.179 31.051 31.700 -0.784 0.000 1.088 102 Y N -1.196 119.152 120.300 0.080 0.000 2.612 102 Y HA 0.174 4.724 4.550 0.000 0.000 0.250 102 Y C 0.440 176.492 175.900 0.252 0.000 1.175 102 Y CA -0.643 57.546 58.100 0.149 0.000 1.205 102 Y CB -0.273 38.260 38.460 0.121 0.000 1.201 102 Y HN -0.155 nan 8.280 nan 0.000 0.532 103 D N 0.326 120.870 120.400 0.239 0.000 2.737 103 D HA -0.238 4.402 4.640 0.000 0.000 0.233 103 D C 1.186 177.691 176.300 0.342 0.000 1.155 103 D CA 0.928 55.036 54.000 0.180 0.000 0.667 103 D CB -0.882 39.941 40.800 0.039 0.000 1.060 103 D HN 0.541 nan 8.370 nan 0.000 0.427 104 A N -0.355 122.706 122.820 0.401 0.000 2.178 104 A HA 0.074 4.394 4.320 0.000 0.000 0.211 104 A C 1.086 178.856 177.584 0.310 0.000 1.157 104 A CA 0.502 52.816 52.037 0.461 0.000 0.780 104 A CB 0.420 19.579 19.000 0.266 0.000 0.828 104 A HN 0.302 nan 8.150 nan 0.000 0.476 105 R N -1.256 119.357 120.500 0.188 0.000 2.854 105 R HA 0.660 5.000 4.340 0.000 0.000 0.271 105 R C -1.111 175.258 176.300 0.114 0.000 0.996 105 R CA -0.688 55.447 56.100 0.058 0.000 0.961 105 R CB 1.093 31.366 30.300 -0.045 0.000 1.182 105 R HN 0.392 nan 8.270 nan 0.000 0.479 106 Y N -1.241 119.087 120.300 0.045 0.000 2.644 106 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 106 Y C -1.304 174.596 175.900 0.000 0.000 1.119 106 Y CA -1.728 56.377 58.100 0.009 0.000 1.060 106 Y CB 0.883 39.335 38.460 -0.013 0.000 1.294 106 Y HN 0.390 nan 8.280 nan 0.000 0.472 107 L N 3.292 124.621 121.223 0.177 0.000 2.260 107 L HA 0.331 4.671 4.340 0.000 0.000 0.289 107 L C -0.144 176.835 176.870 0.182 0.000 1.057 107 L CA -0.144 54.744 54.840 0.079 0.000 0.811 107 L CB -0.143 41.943 42.059 0.046 0.000 1.184 107 L HN 0.842 nan 8.230 nan 0.000 0.429 108 H N 6.746 125.767 119.070 -0.081 0.000 2.629 108 H HA 0.273 4.829 4.556 0.000 0.000 0.357 108 H C -2.043 173.166 175.328 -0.198 0.000 1.121 108 H CA -1.842 54.138 56.048 -0.114 0.000 1.406 108 H CB 1.613 31.091 29.762 -0.474 0.000 1.456 108 H HN 0.497 nan 8.280 nan 0.000 0.579 109 P HA 0.013 nan 4.420 nan 0.000 0.234 109 P C 0.535 177.897 177.300 0.103 0.000 1.167 109 P CA 1.070 64.194 63.100 0.040 0.000 0.763 109 P CB 0.124 31.793 31.700 -0.051 0.000 0.835 110 A N -0.572 122.361 122.820 0.188 0.000 2.238 110 A HA 0.421 4.741 4.320 0.000 0.000 0.208 110 A C 1.670 179.281 177.584 0.045 0.000 1.177 110 A CA 0.809 52.878 52.037 0.053 0.000 0.804 110 A CB -1.175 17.812 19.000 -0.021 0.000 0.823 110 A HN 0.255 nan 8.150 nan 0.000 0.482 111 G N -2.248 106.539 108.800 -0.021 0.000 2.163 111 G HA2 -0.219 3.741 3.960 0.000 0.000 0.213 111 G HA3 -0.219 3.741 3.960 0.000 0.000 0.213 111 G C -0.039 174.923 174.900 0.104 0.000 0.991 111 G CA 0.354 45.484 45.100 0.049 0.000 0.653 111 G HN 1.432 nan 8.290 nan 0.000 0.518 112 Y N -1.854 118.453 120.300 0.012 0.000 2.638 112 Y HA 0.815 5.365 4.550 0.000 0.000 0.339 112 Y C -0.108 175.786 175.900 -0.009 0.000 1.084 112 Y CA -1.873 56.219 58.100 -0.014 0.000 1.068 112 Y CB 1.088 39.518 38.460 -0.050 0.000 1.294 112 Y HN 0.233 nan 8.280 nan 0.000 0.480 113 V N 1.732 121.736 119.914 0.150 0.000 2.567 113 V HA 0.551 4.671 4.120 0.000 0.000 0.289 113 V C -0.075 175.998 176.094 -0.035 0.000 1.049 113 V CA -0.061 62.226 62.300 -0.021 0.000 0.969 113 V CB 1.228 33.036 31.823 -0.025 0.000 0.995 113 V HN 0.904 nan 8.190 nan 0.000 0.471 114 S N 3.035 118.503 115.700 -0.387 0.000 2.740 114 S HA 0.949 5.420 4.470 0.000 0.000 0.300 114 S C -1.074 173.096 174.600 -0.716 0.000 1.147 114 S CA -0.710 57.231 58.200 -0.431 0.000 0.871 114 S CB 1.741 64.771 63.200 -0.284 0.000 1.173 114 S HN 0.945 nan 8.310 nan 0.000 0.510 115 K N -0.937 119.284 120.400 -0.299 0.000 3.191 115 K HA 0.214 4.534 4.320 0.000 0.000 0.325 115 K C -1.091 175.560 176.600 0.085 0.000 1.105 115 K CA -0.931 55.315 56.287 -0.068 0.000 0.843 115 K CB -0.464 31.974 32.500 -0.102 0.000 1.452 115 K HN 0.674 nan 8.250 nan 0.000 0.393 116 C N 1.519 120.909 119.300 0.151 0.000 2.465 116 C HA 0.082 4.542 4.460 0.000 0.000 0.402 116 C C 1.101 176.199 174.990 0.179 0.000 1.448 116 C CA 1.275 60.399 59.018 0.176 0.000 1.589 116 C CB -0.803 27.038 27.740 0.167 0.000 2.535 116 C HN 0.734 nan 8.230 nan 0.000 0.600 117 T N 5.965 120.654 114.554 0.226 0.000 3.054 117 T HA 0.176 4.526 4.350 0.000 0.000 0.255 117 T C 0.612 175.435 174.700 0.204 0.000 1.035 117 T CA -0.142 62.087 62.100 0.213 0.000 0.941 117 T CB -0.324 68.656 68.868 0.187 0.000 1.026 117 T HN 0.757 nan 8.240 nan 0.000 0.533 118 F N 0.383 120.338 119.950 0.008 0.000 3.093 118 F HA -0.281 4.246 4.527 0.000 0.000 0.283 118 F C 1.031 176.644 175.800 -0.311 0.000 0.848 118 F CA 0.023 57.870 58.000 -0.255 0.000 1.059 118 F CB -2.476 36.235 39.000 -0.482 0.000 1.191 118 F HN 0.275 nan 8.300 nan 0.000 0.514 119 C N -0.643 118.658 119.300 0.002 0.000 4.056 119 C HA -0.095 4.365 4.460 0.000 0.000 0.302 119 C C 2.177 176.982 174.990 -0.308 0.000 1.356 119 C CA 0.711 59.602 59.018 -0.211 0.000 2.074 119 C CB -2.361 25.139 27.740 -0.399 0.000 1.328 119 C HN 0.902 nan 8.230 nan 0.000 0.684 120 A N 0.900 123.681 122.820 -0.065 0.000 1.948 120 A HA -0.221 4.099 4.320 0.000 0.000 0.220 120 A C 2.007 179.559 177.584 -0.052 0.000 1.177 120 A CA 2.124 54.134 52.037 -0.044 0.000 0.636 120 A CB -0.607 18.429 19.000 0.060 0.000 0.815 120 A HN 1.035 nan 8.150 nan 0.000 0.449 121 H N -0.898 118.164 119.070 -0.014 0.000 2.353 121 H HA -0.053 4.503 4.556 0.000 0.000 0.300 121 H C 1.991 177.302 175.328 -0.029 0.000 1.090 121 H CA 1.550 57.592 56.048 -0.009 0.000 1.327 121 H CB -0.458 29.305 29.762 0.002 0.000 1.383 121 H HN 0.506 nan 8.280 nan 0.000 0.508 122 R N 0.289 120.379 120.500 -0.684 0.000 2.119 122 R HA 0.130 4.470 4.340 0.000 0.000 0.222 122 R C 2.889 179.039 176.300 -0.250 0.000 1.088 122 R CA 0.596 56.453 56.100 -0.405 0.000 0.984 122 R CB 0.104 30.109 30.300 -0.492 0.000 0.884 122 R HN 0.263 nan 8.270 nan 0.000 0.447 123 L N 0.646 121.706 121.223 -0.273 0.000 2.083 123 L HA -0.186 4.154 4.340 0.000 0.000 0.209 123 L C 2.582 179.406 176.870 -0.076 0.000 1.083 123 L CA 1.452 56.172 54.840 -0.201 0.000 0.752 123 L CB -0.431 41.464 42.059 -0.273 0.000 0.899 123 L HN 0.328 nan 8.230 nan 0.000 0.433 124 E N 1.005 121.175 120.200 -0.050 0.000 2.106 124 E HA -0.190 4.160 4.350 0.000 0.000 0.192 124 E C 1.071 177.675 176.600 0.006 0.000 0.984 124 E CA 0.925 57.330 56.400 0.007 0.000 0.806 124 E CB 0.241 29.955 29.700 0.024 0.000 0.750 124 E HN 0.374 nan 8.360 nan 0.000 0.458 125 K N -0.360 120.032 120.400 -0.014 0.000 2.577 125 K HA 0.190 4.510 4.320 0.000 0.000 0.210 125 K C 0.749 177.341 176.600 -0.013 0.000 1.048 125 K CA 0.514 56.798 56.287 -0.004 0.000 1.188 125 K CB 0.593 33.095 32.500 0.003 0.000 0.910 125 K HN 0.258 nan 8.250 nan 0.000 0.483 126 G N 1.913 110.705 108.800 -0.015 0.000 2.160 126 G HA2 -0.302 3.659 3.960 0.000 0.000 0.251 126 G HA3 -0.302 3.659 3.960 0.000 0.000 0.251 126 G C -0.242 174.639 174.900 -0.031 0.000 1.008 126 G CA 0.322 45.417 45.100 -0.007 0.000 0.724 126 G HN 0.414 nan 8.290 nan 0.000 0.514 127 K N -0.490 119.864 120.400 -0.076 0.000 2.211 127 K HA 0.725 5.045 4.320 0.000 0.000 0.237 127 K C 0.662 177.160 176.600 -0.170 0.000 1.002 127 K CA -0.420 55.806 56.287 -0.103 0.000 0.885 127 K CB 2.314 34.745 32.500 -0.115 0.000 1.136 127 K HN 0.516 nan 8.250 nan 0.000 0.448 128 V N -1.429 118.378 119.914 -0.178 0.000 2.716 128 V HA 0.391 4.511 4.120 0.000 0.000 0.304 128 V C -2.561 173.316 176.094 -0.362 0.000 1.053 128 V CA -2.583 59.545 62.300 -0.286 0.000 0.984 128 V CB 0.803 32.524 31.823 -0.171 0.000 1.021 128 V HN 0.543 nan 8.190 nan 0.000 0.467 129 P HA 0.190 nan 4.420 nan 0.000 0.268 129 P C 0.769 177.922 177.300 -0.245 0.000 1.208 129 P CA 0.633 63.466 63.100 -0.445 0.000 0.777 129 P CB 0.692 32.034 31.700 -0.597 0.000 0.875 130 A N 2.469 125.197 122.820 -0.152 0.000 1.892 130 A HA -0.279 4.041 4.320 0.000 0.000 0.218 130 A C 2.172 179.718 177.584 -0.064 0.000 1.188 130 A CA 2.342 54.337 52.037 -0.069 0.000 0.631 130 A CB -1.994 17.006 19.000 -0.000 0.000 0.822 130 A HN 0.773 nan 8.150 nan 0.000 0.447 131 C N -1.561 117.702 119.300 -0.061 0.000 2.413 131 C HA -0.026 4.434 4.460 0.000 0.000 0.276 131 C C 2.398 177.349 174.990 -0.066 0.000 1.248 131 C CA 0.740 59.731 59.018 -0.044 0.000 1.742 131 C CB -1.745 25.982 27.740 -0.021 0.000 2.017 131 C HN 0.335 nan 8.230 nan 0.000 0.481 132 V N 1.477 121.330 119.914 -0.102 0.000 2.358 132 V HA -0.207 3.913 4.120 0.000 0.000 0.246 132 V C 2.794 178.846 176.094 -0.070 0.000 1.047 132 V CA 2.377 64.625 62.300 -0.086 0.000 1.035 132 V CB -0.880 30.864 31.823 -0.132 0.000 0.658 132 V HN 0.678 nan 8.190 nan 0.000 0.452 133 E N -0.014 120.137 120.200 -0.082 0.000 2.015 133 E HA -0.189 4.161 4.350 0.000 0.000 0.191 133 E C 1.238 177.793 176.600 -0.074 0.000 0.991 133 E CA 1.310 57.673 56.400 -0.062 0.000 0.802 133 E CB -0.109 29.555 29.700 -0.060 0.000 0.759 133 E HN 0.450 nan 8.360 nan 0.000 0.447 134 T N 0.424 114.934 114.554 -0.073 0.000 2.855 134 T HA 0.208 4.558 4.350 0.000 0.000 0.290 134 T C -1.298 173.334 174.700 -0.114 0.000 0.941 134 T CA -0.092 61.957 62.100 -0.084 0.000 1.030 134 T CB -0.382 68.453 68.868 -0.055 0.000 0.935 134 T HN 0.281 nan 8.240 nan 0.000 0.564 135 C N 8.800 127.986 119.300 -0.188 0.000 3.146 135 C HA 0.396 4.856 4.460 0.000 0.000 0.382 135 C C -1.857 172.887 174.990 -0.409 0.000 1.060 135 C CA -1.355 57.529 59.018 -0.222 0.000 1.304 135 C CB 0.722 28.361 27.740 -0.168 0.000 1.699 135 C HN 0.607 nan 8.230 nan 0.000 0.532 136 P HA -0.145 nan 4.420 nan 0.000 0.216 136 P C 1.581 178.633 177.300 -0.414 0.000 1.153 136 P CA 2.820 65.716 63.100 -0.339 0.000 0.858 136 P CB 0.022 31.622 31.700 -0.167 0.000 0.789 137 T N -5.731 108.674 114.554 -0.248 0.000 3.088 137 T HA -0.097 4.253 4.350 0.000 0.000 0.259 137 T C 0.365 175.118 174.700 0.089 0.000 1.122 137 T CA -0.069 61.993 62.100 -0.062 0.000 1.095 137 T CB -1.280 67.569 68.868 -0.031 0.000 0.930 137 T HN 0.102 nan 8.240 nan 0.000 0.508 138 Y N -0.422 119.875 120.300 -0.005 0.000 3.389 138 Y HA -0.289 4.261 4.550 0.000 0.000 0.213 138 Y C 1.905 177.811 175.900 0.010 0.000 1.272 138 Y CA -0.019 58.081 58.100 0.001 0.000 1.444 138 Y CB -2.907 35.553 38.460 0.000 0.000 1.445 138 Y HN 0.682 nan 8.280 nan 0.000 0.583 139 C N -1.147 118.212 119.300 0.098 0.000 2.634 139 C HA 0.239 4.699 4.460 0.000 0.000 0.268 139 C C 1.400 176.442 174.990 0.086 0.000 1.322 139 C CA 0.216 59.291 59.018 0.093 0.000 1.737 139 C CB -0.366 27.419 27.740 0.074 0.000 1.976 139 C HN 0.435 nan 8.230 nan 0.000 0.547 140 R N 2.218 122.759 120.500 0.068 0.000 2.428 140 R HA 0.628 4.968 4.340 0.000 0.000 0.294 140 R C -0.829 175.517 176.300 0.077 0.000 1.000 140 R CA 0.215 56.355 56.100 0.065 0.000 0.960 140 R CB 0.552 30.877 30.300 0.042 0.000 1.076 140 R HN 0.479 nan 8.270 nan 0.000 0.475 141 T N -0.416 114.188 114.554 0.083 0.000 2.903 141 T HA 0.657 5.007 4.350 0.000 0.000 0.299 141 T C -0.944 173.829 174.700 0.122 0.000 1.093 141 T CA -0.746 61.408 62.100 0.091 0.000 1.002 141 T CB 1.607 70.510 68.868 0.058 0.000 1.127 141 T HN 0.578 nan 8.240 nan 0.000 0.488 142 F N -0.151 119.752 119.950 -0.078 0.000 2.643 142 F HA 0.844 5.371 4.527 0.000 0.000 0.314 142 F C 0.136 175.895 175.800 -0.069 0.000 1.096 142 F CA 0.504 58.422 58.000 -0.136 0.000 0.953 142 F CB 1.883 40.745 39.000 -0.230 0.000 1.345 142 F HN 1.224 nan 8.300 nan 0.000 0.468 143 G N 2.075 110.381 108.800 -0.822 0.000 2.345 143 G HA2 0.242 4.202 3.960 0.000 0.000 0.285 143 G HA3 0.242 4.202 3.960 0.000 0.000 0.285 143 G C -2.319 172.382 174.900 -0.331 0.000 1.297 143 G CA -0.816 44.090 45.100 -0.323 0.000 0.875 143 G HN 0.695 nan 8.290 nan 0.000 0.506 144 D N -0.065 120.215 120.400 -0.200 0.000 2.280 144 D HA 0.431 5.071 4.640 0.000 0.000 0.243 144 D C 1.321 177.503 176.300 -0.196 0.000 1.129 144 D CA -0.684 53.146 54.000 -0.283 0.000 0.848 144 D CB 1.550 42.188 40.800 -0.269 0.000 1.107 144 D HN 0.175 nan 8.370 nan 0.000 0.471 145 L N 3.807 124.921 121.223 -0.182 0.000 2.201 145 L HA -0.043 4.297 4.340 0.000 0.000 0.212 145 L C 1.733 178.530 176.870 -0.121 0.000 1.105 145 L CA 1.602 56.361 54.840 -0.135 0.000 0.775 145 L CB -0.464 41.541 42.059 -0.089 0.000 0.913 145 L HN 0.583 nan 8.230 nan 0.000 0.440 146 E N -1.468 118.658 120.200 -0.123 0.000 2.435 146 E HA -0.071 4.279 4.350 0.000 0.000 0.195 146 E C 0.175 176.722 176.600 -0.088 0.000 1.029 146 E CA 0.097 56.438 56.400 -0.098 0.000 0.865 146 E CB 0.017 29.660 29.700 -0.096 0.000 0.833 146 E HN 0.317 nan 8.360 nan 0.000 0.510 147 D N 1.042 121.384 120.400 -0.096 0.000 2.359 147 D HA 0.083 4.723 4.640 0.000 0.000 0.230 147 D C -1.979 174.281 176.300 -0.068 0.000 1.118 147 D CA -2.795 51.161 54.000 -0.074 0.000 0.844 147 D CB 1.525 42.283 40.800 -0.070 0.000 1.059 147 D HN -0.247 nan 8.370 nan 0.000 0.493 148 P HA -0.081 nan 4.420 nan 0.000 0.226 148 P C 0.689 177.961 177.300 -0.046 0.000 1.146 148 P CA 0.724 63.791 63.100 -0.053 0.000 0.773 148 P CB 0.458 32.132 31.700 -0.045 0.000 0.772 149 E N -0.701 119.474 120.200 -0.041 0.000 2.364 149 E HA 0.031 4.381 4.350 0.000 0.000 0.196 149 E C 0.857 177.439 176.600 -0.029 0.000 0.990 149 E CA 0.273 56.654 56.400 -0.031 0.000 0.886 149 E CB -0.398 29.288 29.700 -0.024 0.000 0.866 149 E HN 0.266 nan 8.360 nan 0.000 0.493 150 S N 1.513 117.190 115.700 -0.038 0.000 2.566 150 S HA 0.049 4.519 4.470 0.000 0.000 0.280 150 S C -1.762 172.820 174.600 -0.030 0.000 1.343 150 S CA -0.910 57.270 58.200 -0.032 0.000 1.036 150 S CB 1.210 64.376 63.200 -0.055 0.000 0.866 150 S HN -0.198 nan 8.310 nan 0.000 0.526 151 P HA -0.091 nan 4.420 nan 0.000 0.216 151 P C 1.587 178.876 177.300 -0.019 0.000 1.150 151 P CA 0.946 64.046 63.100 -0.001 0.000 0.837 151 P CB -0.396 31.323 31.700 0.032 0.000 0.786 152 V N 0.039 119.925 119.914 -0.047 0.000 2.358 152 V HA -0.199 3.921 4.120 0.000 0.000 0.246 152 V C 2.587 178.629 176.094 -0.086 0.000 1.047 152 V CA 1.961 64.223 62.300 -0.063 0.000 1.035 152 V CB -2.142 29.616 31.823 -0.109 0.000 0.658 152 V HN 0.078 nan 8.190 nan 0.000 0.452 153 A N 0.475 123.237 122.820 -0.096 0.000 1.908 153 A HA -0.206 4.114 4.320 0.000 0.000 0.218 153 A C 2.341 179.875 177.584 -0.084 0.000 1.181 153 A CA 1.950 53.923 52.037 -0.105 0.000 0.627 153 A CB -0.432 18.512 19.000 -0.093 0.000 0.818 153 A HN 0.515 nan 8.150 nan 0.000 0.445 154 K N -0.234 120.131 120.400 -0.059 0.000 2.025 154 K HA -0.051 4.269 4.320 0.000 0.000 0.207 154 K C 2.376 178.952 176.600 -0.039 0.000 1.049 154 K CA 1.229 57.490 56.287 -0.043 0.000 0.933 154 K CB -0.766 31.716 32.500 -0.029 0.000 0.714 154 K HN 0.426 nan 8.250 nan 0.000 0.438 155 A N 2.039 124.840 122.820 -0.031 0.000 1.892 155 A HA -0.175 4.145 4.320 0.000 0.000 0.218 155 A C 2.385 179.950 177.584 -0.031 0.000 1.188 155 A CA 1.524 53.551 52.037 -0.015 0.000 0.631 155 A CB -0.860 18.142 19.000 0.003 0.000 0.822 155 A HN 0.183 nan 8.150 nan 0.000 0.447 156 L N -0.973 120.207 121.223 -0.072 0.000 2.046 156 L HA -0.201 4.139 4.340 0.000 0.000 0.208 156 L C 2.642 179.461 176.870 -0.086 0.000 1.077 156 L CA 1.790 56.563 54.840 -0.112 0.000 0.747 156 L CB -0.382 41.541 42.059 -0.228 0.000 0.896 156 L HN 0.355 nan 8.230 nan 0.000 0.432 157 K N -0.240 120.113 120.400 -0.078 0.000 2.103 157 K HA -0.143 4.177 4.320 0.000 0.000 0.207 157 K C 1.884 178.461 176.600 -0.038 0.000 1.048 157 K CA 1.403 57.654 56.287 -0.059 0.000 0.930 157 K CB -0.143 32.325 32.500 -0.053 0.000 0.716 157 K HN 0.307 nan 8.250 nan 0.000 0.444 158 A N 0.698 123.501 122.820 -0.029 0.000 2.251 158 A HA 0.277 4.597 4.320 0.000 0.000 0.209 158 A C 0.719 178.300 177.584 -0.006 0.000 1.187 158 A CA 0.107 52.135 52.037 -0.015 0.000 0.823 158 A CB 0.008 19.001 19.000 -0.011 0.000 0.846 158 A HN 0.253 nan 8.150 nan 0.000 0.486 159 A N -0.115 122.701 122.820 -0.006 0.000 2.445 159 A HA 0.405 4.725 4.320 0.000 0.000 0.242 159 A C 0.901 178.491 177.584 0.010 0.000 1.075 159 A CA 0.210 52.252 52.037 0.009 0.000 0.777 159 A CB 0.272 19.280 19.000 0.014 0.000 1.013 159 A HN 0.312 nan 8.150 nan 0.000 0.493 160 E N 0.362 120.574 120.200 0.021 0.000 2.112 160 E HA -0.020 4.330 4.350 0.000 0.000 0.190 160 E C 0.768 177.383 176.600 0.025 0.000 0.979 160 E CA 1.335 57.748 56.400 0.020 0.000 0.814 160 E CB 0.093 29.807 29.700 0.024 0.000 0.762 160 E HN 0.741 nan 8.360 nan 0.000 0.460 161 R N -2.017 118.506 120.500 0.037 0.000 2.739 161 R HA 0.637 4.977 4.340 0.000 0.000 0.271 161 R C -1.520 174.820 176.300 0.067 0.000 1.010 161 R CA -0.917 55.211 56.100 0.046 0.000 0.897 161 R CB 1.492 31.822 30.300 0.049 0.000 1.236 161 R HN -0.152 nan 8.270 nan 0.000 0.466 162 V N 1.433 121.394 119.914 0.078 0.000 2.638 162 V HA 0.469 4.589 4.120 0.000 0.000 0.306 162 V C -0.914 175.278 176.094 0.163 0.000 1.052 162 V CA -0.611 61.763 62.300 0.123 0.000 0.885 162 V CB 1.950 33.819 31.823 0.077 0.000 0.999 162 V HN 0.825 nan 8.190 nan 0.000 0.424 163 D N 2.289 122.826 120.400 0.229 0.000 2.552 163 D HA 0.741 5.381 4.640 0.000 0.000 0.239 163 D C -1.409 175.057 176.300 0.277 0.000 1.139 163 D CA -0.398 53.738 54.000 0.226 0.000 0.914 163 D CB 3.305 44.215 40.800 0.184 0.000 1.461 163 D HN 0.302 nan 8.370 nan 0.000 0.462 164 V N 1.046 121.087 119.914 0.212 0.000 3.087 164 V HA 0.322 4.442 4.120 0.000 0.000 0.306 164 V C -0.764 175.429 176.094 0.165 0.000 1.187 164 V CA -0.680 61.694 62.300 0.124 0.000 0.999 164 V CB 2.678 34.523 31.823 0.037 0.000 1.049 164 V HN 0.375 nan 8.190 nan 0.000 0.431 165 L N 4.778 126.098 121.223 0.161 0.000 2.417 165 L HA 0.507 4.847 4.340 0.000 0.000 0.268 165 L C 0.825 177.894 176.870 0.332 0.000 1.158 165 L CA -0.429 54.564 54.840 0.255 0.000 0.819 165 L CB 0.318 42.570 42.059 0.322 0.000 1.112 165 L HN 0.642 nan 8.230 nan 0.000 0.458 166 R N 1.520 122.182 120.500 0.271 0.000 2.879 166 R HA -0.172 4.168 4.340 0.000 0.000 0.241 166 R C -1.833 174.575 176.300 0.180 0.000 0.845 166 R CA 0.101 56.311 56.100 0.184 0.000 0.599 166 R CB -1.116 29.248 30.300 0.106 0.000 1.213 166 R HN 0.555 nan 8.270 nan 0.000 0.510 167 P HA -0.178 nan 4.420 nan 0.000 0.223 167 P C 1.086 178.438 177.300 0.086 0.000 1.151 167 P CA 1.223 64.390 63.100 0.111 0.000 0.787 167 P CB 0.123 31.880 31.700 0.095 0.000 0.788 168 E N -0.604 119.638 120.200 0.069 0.000 2.482 168 E HA -0.060 4.290 4.350 0.000 0.000 0.196 168 E C 0.741 177.363 176.600 0.038 0.000 1.047 168 E CA 0.512 56.940 56.400 0.047 0.000 0.869 168 E CB -0.372 29.349 29.700 0.035 0.000 0.836 168 E HN 0.272 nan 8.360 nan 0.000 0.520 169 Q N 0.193 120.019 119.800 0.045 0.000 2.308 169 Q HA 0.437 4.777 4.340 0.000 0.000 0.207 169 Q C 0.577 176.608 176.000 0.052 0.000 1.035 169 Q CA 0.410 56.229 55.803 0.027 0.000 1.008 169 Q CB 0.832 29.576 28.738 0.009 0.000 1.168 169 Q HN 0.283 nan 8.270 nan 0.000 0.565 170 G N -0.378 108.451 108.800 0.049 0.000 4.547 170 G HA2 0.123 4.083 3.960 0.000 0.000 0.301 170 G HA3 0.123 4.083 3.960 0.000 0.000 0.301 170 G C 0.736 175.674 174.900 0.062 0.000 1.240 170 G CA 0.168 45.300 45.100 0.053 0.000 0.970 170 G HN 0.618 nan 8.290 nan 0.000 0.574 171 T N -2.092 112.515 114.554 0.088 0.000 3.085 171 T HA 0.058 4.408 4.350 0.000 0.000 0.263 171 T C 1.216 175.948 174.700 0.054 0.000 1.127 171 T CA -0.056 62.096 62.100 0.087 0.000 1.103 171 T CB -0.133 68.830 68.868 0.159 0.000 0.921 171 T HN 0.361 nan 8.240 nan 0.000 0.510 172 R N 0.985 121.516 120.500 0.051 0.000 2.992 172 R HA -0.093 4.247 4.340 0.000 0.000 0.263 172 R C -2.662 173.617 176.300 -0.035 0.000 0.902 172 R CA -0.076 56.045 56.100 0.034 0.000 0.667 172 R CB -1.617 28.717 30.300 0.056 0.000 1.504 172 R HN 0.415 nan 8.270 nan 0.000 0.489 173 P HA -0.029 nan 4.420 nan 0.000 0.268 173 P C 0.016 177.041 177.300 -0.458 0.000 1.208 173 P CA 0.229 63.142 63.100 -0.313 0.000 0.777 173 P CB 0.529 31.969 31.700 -0.434 0.000 0.875 174 K N 1.381 121.537 120.400 -0.406 0.000 2.861 174 K HA 0.265 4.585 4.320 0.000 0.000 0.210 174 K C -0.731 175.612 176.600 -0.429 0.000 1.112 174 K CA -0.354 55.715 56.287 -0.363 0.000 1.076 174 K CB 0.290 32.836 32.500 0.076 0.000 0.853 174 K HN 0.216 nan 8.250 nan 0.000 0.463 175 L N 0.627 121.377 121.223 -0.787 0.000 2.406 175 L HA 0.511 4.851 4.340 0.000 0.000 0.270 175 L C -1.609 174.720 176.870 -0.901 0.000 0.982 175 L CA -0.761 53.753 54.840 -0.544 0.000 0.843 175 L CB 0.445 42.294 42.059 -0.350 0.000 1.225 175 L HN -0.039 nan 8.230 nan 0.000 0.412 176 F N 4.731 124.514 119.950 -0.278 0.000 2.443 176 F HA 0.514 5.041 4.527 0.000 0.000 0.335 176 F C -0.470 175.164 175.800 -0.277 0.000 1.104 176 F CA -0.301 57.560 58.000 -0.231 0.000 1.013 176 F CB 1.381 40.325 39.000 -0.094 0.000 1.136 176 F HN 0.338 nan 8.300 nan 0.000 0.470 177 Y N 3.701 124.100 120.300 0.165 0.000 2.328 177 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 177 Y C -0.124 175.843 175.900 0.112 0.000 1.008 177 Y CA -0.885 57.278 58.100 0.104 0.000 1.129 177 Y CB 1.043 39.538 38.460 0.057 0.000 1.185 177 Y HN 0.292 nan 8.280 nan 0.000 0.476 178 L N 2.957 124.337 121.223 0.261 0.000 2.334 178 L HA 0.376 4.716 4.340 0.000 0.000 0.275 178 L C 0.094 177.045 176.870 0.134 0.000 1.036 178 L CA -1.071 53.867 54.840 0.164 0.000 0.807 178 L CB 1.001 43.130 42.059 0.117 0.000 1.231 178 L HN 0.777 nan 8.230 nan 0.000 0.438 179 N N 0.621 119.378 118.700 0.096 0.000 2.699 179 N HA -0.194 4.546 4.740 0.000 0.000 0.256 179 N C 0.001 175.551 175.510 0.066 0.000 0.993 179 N CA 0.345 53.438 53.050 0.072 0.000 0.759 179 N CB -0.826 37.698 38.487 0.063 0.000 0.906 179 N HN 0.802 nan 8.380 nan 0.000 0.541 180 A N 0.738 123.595 122.820 0.063 0.000 2.584 180 A HA 0.076 4.396 4.320 0.000 0.000 0.239 180 A C -0.087 177.508 177.584 0.017 0.000 1.043 180 A CA -0.622 51.431 52.037 0.027 0.000 0.756 180 A CB 0.322 19.327 19.000 0.009 0.000 0.963 180 A HN 0.254 nan 8.150 nan 0.000 0.511 181 P HA -0.091 nan 4.420 nan 0.000 0.215 181 P C 0.794 178.089 177.300 -0.009 0.000 1.153 181 P CA 1.261 64.364 63.100 0.004 0.000 0.853 181 P CB 0.033 31.728 31.700 -0.007 0.000 0.788 182 S N -0.697 114.989 115.700 -0.024 0.000 2.537 182 S HA 0.161 4.631 4.470 0.000 0.000 0.275 182 S C 1.233 175.828 174.600 -0.008 0.000 1.272 182 S CA -0.581 57.605 58.200 -0.023 0.000 1.050 182 S CB 0.535 63.711 63.200 -0.039 0.000 0.961 182 S HN -0.085 nan 8.310 nan 0.000 0.496 183 K N 3.058 123.456 120.400 -0.003 0.000 2.152 183 K HA -0.092 4.228 4.320 0.000 0.000 0.206 183 K C 1.355 177.958 176.600 0.005 0.000 1.048 183 K CA 1.379 57.669 56.287 0.004 0.000 0.933 183 K CB -0.040 32.462 32.500 0.005 0.000 0.721 183 K HN 0.562 nan 8.250 nan 0.000 0.447 184 K N -0.012 120.387 120.400 -0.001 0.000 2.487 184 K HA 0.064 4.384 4.320 0.000 0.000 0.192 184 K C 0.573 177.174 176.600 0.003 0.000 1.027 184 K CA 0.221 56.509 56.287 0.001 0.000 1.054 184 K CB 0.689 33.187 32.500 -0.004 0.000 0.824 184 K HN 0.309 nan 8.250 nan 0.000 0.510 185 G N 1.124 109.924 108.800 0.001 0.000 2.582 185 G HA2 -0.230 3.730 3.960 0.000 0.000 0.222 185 G HA3 -0.230 3.730 3.960 0.000 0.000 0.222 185 G C -0.744 174.145 174.900 -0.019 0.000 1.311 185 G CA -1.052 44.050 45.100 0.004 0.000 0.915 185 G HN 0.069 nan 8.290 nan 0.000 0.528 186 L N 0.660 121.872 121.223 -0.018 0.000 2.525 186 L HA 0.278 4.619 4.340 0.000 0.000 0.278 186 L C 1.563 178.403 176.870 -0.050 0.000 1.218 186 L CA 0.169 54.972 54.840 -0.061 0.000 0.878 186 L CB 0.218 42.242 42.059 -0.058 0.000 1.127 186 L HN 0.662 nan 8.230 nan 0.000 0.492 187 T N 3.947 118.454 114.554 -0.078 0.000 2.916 187 T HA 0.255 4.605 4.350 0.000 0.000 0.303 187 T C 0.162 174.834 174.700 -0.045 0.000 1.025 187 T CA -0.028 62.030 62.100 -0.069 0.000 1.142 187 T CB 0.166 68.975 68.868 -0.097 0.000 0.947 187 T HN 0.475 nan 8.240 nan 0.000 0.544 188 R N 1.953 122.431 120.500 -0.037 0.000 2.807 188 R HA 0.292 4.632 4.340 0.000 0.000 0.276 188 R C 1.149 177.427 176.300 -0.036 0.000 0.979 188 R CA -0.822 55.265 56.100 -0.021 0.000 0.928 188 R CB 1.286 31.582 30.300 -0.007 0.000 1.191 188 R HN 0.714 nan 8.270 nan 0.000 0.471 189 E N 0.824 121.006 120.200 -0.029 0.000 2.150 189 E HA -0.151 4.199 4.350 0.000 0.000 0.193 189 E C 1.044 177.617 176.600 -0.046 0.000 0.985 189 E CA 1.687 58.059 56.400 -0.046 0.000 0.814 189 E CB 0.222 29.904 29.700 -0.031 0.000 0.752 189 E HN 0.652 nan 8.360 nan 0.000 0.466 190 S N 0.646 116.330 115.700 -0.026 0.000 2.419 190 S HA -0.111 4.359 4.470 0.000 0.000 0.233 190 S C 1.341 175.927 174.600 -0.022 0.000 1.016 190 S CA 0.831 59.020 58.200 -0.018 0.000 0.974 190 S CB -0.095 63.100 63.200 -0.008 0.000 0.786 190 S HN 0.264 nan 8.310 nan 0.000 0.492 191 E N 1.263 121.444 120.200 -0.033 0.000 2.476 191 E HA 0.259 4.609 4.350 0.000 0.000 0.191 191 E C 0.258 176.823 176.600 -0.058 0.000 1.064 191 E CA -0.041 56.339 56.400 -0.034 0.000 0.866 191 E CB -0.082 29.599 29.700 -0.033 0.000 0.952 191 E HN 0.407 nan 8.360 nan 0.000 0.492 192 V N 0.390 120.250 119.914 -0.089 0.000 3.109 192 V HA 0.111 4.231 4.120 0.000 0.000 0.317 192 V C 0.181 176.212 176.094 -0.106 0.000 1.074 192 V CA -0.860 61.332 62.300 -0.180 0.000 1.033 192 V CB 0.438 32.081 31.823 -0.300 0.000 1.111 192 V HN 0.361 nan 8.190 nan 0.000 0.458 193 H N 1.109 120.169 119.070 -0.016 0.000 1.766 193 H HA 0.002 4.558 4.556 0.000 0.000 0.300 193 H C 0.356 175.678 175.328 -0.010 0.000 0.752 193 H CA 1.168 57.208 56.048 -0.013 0.000 1.011 193 H CB -0.906 28.848 29.762 -0.013 0.000 1.462 193 H HN 1.106 nan 8.280 nan 0.000 0.242 194 H N 0.000 119.139 119.070 0.115 0.000 2.539 194 H HA 0.000 4.556 4.556 0.000 0.000 0.296 194 H CA 0.000 nan 56.048 nan 0.000 1.023 194 H CB 0.000 nan 29.762 nan 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496