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 1l3l_1_C DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDLDR EIDAVAAAAT DATA SEQUENCE IGQIHARISF LXXXXXXXXX AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.224 176.000 0.374 0.000 1.003 2 Q CA 0.000 55.958 55.803 0.258 0.000 1.022 2 Q CB 0.000 28.887 28.738 0.249 0.000 1.108 3 H N 1.474 120.629 119.070 0.142 0.000 2.757 3 H HA 0.083 4.639 4.556 0.000 0.000 0.370 3 H C 0.776 175.989 175.328 -0.192 0.000 1.172 3 H CA 0.985 57.021 56.048 -0.020 0.000 1.426 3 H CB 0.596 30.228 29.762 -0.216 0.000 1.438 3 H HN 0.769 nan 8.280 nan 0.000 0.612 4 W N 3.448 123.967 121.300 -1.301 0.000 2.421 4 W HA -0.100 4.560 4.660 0.000 0.000 0.270 4 W C 0.612 176.921 176.519 -0.351 0.000 1.233 4 W CA 0.248 56.925 57.345 -1.112 0.000 1.226 4 W CB -0.802 27.773 29.460 -1.474 0.000 1.121 4 W HN 0.469 nan 8.180 nan 0.000 0.579 5 L N 1.090 122.151 121.223 -0.270 0.000 2.093 5 L HA -0.178 4.162 4.340 0.000 0.000 0.208 5 L C 2.426 179.256 176.870 -0.065 0.000 1.085 5 L CA 1.510 56.239 54.840 -0.186 0.000 0.755 5 L CB -0.700 41.179 42.059 -0.300 0.000 0.904 5 L HN -0.144 nan 8.230 nan 0.000 0.435 6 D N 0.117 120.515 120.400 -0.003 0.000 2.117 6 D HA -0.146 4.494 4.640 0.000 0.000 0.198 6 D C 2.108 178.455 176.300 0.078 0.000 0.982 6 D CA 1.003 55.033 54.000 0.050 0.000 0.828 6 D CB -0.015 40.857 40.800 0.120 0.000 0.967 6 D HN 0.307 nan 8.370 nan 0.000 0.464 7 K N 0.588 121.060 120.400 0.119 0.000 2.097 7 K HA -0.052 4.268 4.320 0.000 0.000 0.206 7 K C 2.399 179.028 176.600 0.049 0.000 1.049 7 K CA 0.497 56.874 56.287 0.149 0.000 0.933 7 K CB -0.153 32.503 32.500 0.261 0.000 0.717 7 K HN 0.181 nan 8.250 nan 0.000 0.442 8 L N 0.677 121.903 121.223 0.006 0.000 2.093 8 L HA -0.154 4.186 4.340 0.000 0.000 0.208 8 L C 2.417 179.222 176.870 -0.108 0.000 1.085 8 L CA 1.164 55.949 54.840 -0.091 0.000 0.755 8 L CB -0.669 41.287 42.059 -0.171 0.000 0.904 8 L HN 0.192 nan 8.230 nan 0.000 0.435 9 T N -0.931 113.576 114.554 -0.078 0.000 2.746 9 T HA -0.166 4.184 4.350 0.000 0.000 0.267 9 T C 1.420 176.067 174.700 -0.088 0.000 1.039 9 T CA 1.414 63.465 62.100 -0.082 0.000 1.142 9 T CB -0.176 68.656 68.868 -0.061 0.000 0.866 9 T HN 0.301 nan 8.240 nan 0.000 0.444 10 D N 0.842 121.198 120.400 -0.074 0.000 2.117 10 D HA -0.015 4.625 4.640 0.000 0.000 0.198 10 D C 1.987 178.215 176.300 -0.120 0.000 0.982 10 D CA 0.535 54.464 54.000 -0.120 0.000 0.828 10 D CB -0.431 40.307 40.800 -0.103 0.000 0.967 10 D HN 0.190 nan 8.370 nan 0.000 0.464 11 L N 0.843 122.009 121.223 -0.095 0.000 2.141 11 L HA -0.022 4.318 4.340 0.000 0.000 0.209 11 L C 2.024 178.814 176.870 -0.132 0.000 1.094 11 L CA 1.315 56.089 54.840 -0.111 0.000 0.763 11 L CB -0.521 41.474 42.059 -0.106 0.000 0.908 11 L HN -0.045 nan 8.230 nan 0.000 0.437 12 A N -0.869 121.872 122.820 -0.133 0.000 2.125 12 A HA 0.015 4.335 4.320 0.000 0.000 0.219 12 A C 2.210 179.727 177.584 -0.111 0.000 1.156 12 A CA 1.360 53.316 52.037 -0.135 0.000 0.671 12 A CB -0.792 18.129 19.000 -0.130 0.000 0.794 12 A HN 0.515 nan 8.150 nan 0.000 0.459 13 A N -0.340 122.413 122.820 -0.113 0.000 2.267 13 A HA 0.437 4.757 4.320 0.000 0.000 0.213 13 A C 1.007 178.522 177.584 -0.115 0.000 1.192 13 A CA 0.137 52.112 52.037 -0.103 0.000 0.851 13 A CB -0.536 18.396 19.000 -0.113 0.000 0.881 13 A HN 0.771 nan 8.150 nan 0.000 0.494 14 I N -2.779 117.711 120.570 -0.134 0.000 2.764 14 I HA 0.402 4.572 4.170 0.000 0.000 0.294 14 I C -0.233 175.767 176.117 -0.195 0.000 1.045 14 I CA -0.768 60.446 61.300 -0.144 0.000 1.340 14 I CB 0.667 38.582 38.000 -0.141 0.000 1.436 14 I HN -0.056 nan 8.210 nan 0.000 0.567 15 E N 2.715 122.782 120.200 -0.222 0.000 2.312 15 E HA 0.695 5.045 4.350 0.000 0.000 0.259 15 E C 0.187 176.329 176.600 -0.764 0.000 1.122 15 E CA 0.012 56.160 56.400 -0.420 0.000 0.922 15 E CB 1.244 30.785 29.700 -0.266 0.000 1.109 15 E HN 1.075 nan 8.360 nan 0.000 0.442 16 G N 0.988 108.903 108.800 -1.476 0.000 2.355 16 G HA2 0.034 3.994 3.960 0.000 0.000 0.619 16 G HA3 0.034 3.994 3.960 0.000 0.000 0.619 16 G C -1.137 173.203 174.900 -0.935 0.000 1.337 16 G CA -0.334 43.682 45.100 -1.806 0.000 0.993 16 G HN 0.535 nan 8.290 nan 0.000 0.599 17 D N -0.798 119.253 120.400 -0.581 0.000 2.511 17 D HA 0.440 5.080 4.640 0.000 0.000 0.276 17 D C 1.300 177.511 176.300 -0.148 0.000 1.220 17 D CA -0.022 53.861 54.000 -0.195 0.000 1.077 17 D CB 0.548 41.363 40.800 0.024 0.000 1.126 17 D HN 0.636 nan 8.370 nan 0.000 0.583 18 E N -1.031 119.124 120.200 -0.075 0.000 2.118 18 E HA -0.240 4.110 4.350 0.000 0.000 0.195 18 E C 1.841 178.419 176.600 -0.036 0.000 0.992 18 E CA 1.342 57.706 56.400 -0.059 0.000 0.804 18 E CB -0.186 29.497 29.700 -0.029 0.000 0.741 18 E HN 0.506 nan 8.360 nan 0.000 0.458 19 C N 0.391 119.684 119.300 -0.012 0.000 2.413 19 C HA -0.151 4.309 4.460 0.000 0.000 0.276 19 C C 2.441 177.427 174.990 -0.006 0.000 1.236 19 C CA 0.668 59.691 59.018 0.010 0.000 1.735 19 C CB -1.059 26.703 27.740 0.036 0.000 2.031 19 C HN 0.510 nan 8.230 nan 0.000 0.474 20 I N 0.587 121.136 120.570 -0.035 0.000 2.163 20 I HA -0.148 4.022 4.170 0.000 0.000 0.243 20 I C 2.497 178.564 176.117 -0.084 0.000 1.085 20 I CA 1.542 62.806 61.300 -0.060 0.000 1.347 20 I CB -1.643 36.279 38.000 -0.129 0.000 1.044 20 I HN 0.369 nan 8.210 nan 0.000 0.408 21 L N 1.053 122.208 121.223 -0.114 0.000 2.012 21 L HA -0.208 4.132 4.340 0.000 0.000 0.210 21 L C 2.541 179.359 176.870 -0.086 0.000 1.073 21 L CA 1.909 56.677 54.840 -0.119 0.000 0.748 21 L CB -0.553 41.422 42.059 -0.140 0.000 0.891 21 L HN 0.115 nan 8.230 nan 0.000 0.431 22 K N -1.502 118.881 120.400 -0.028 0.000 2.097 22 K HA -0.150 4.170 4.320 0.000 0.000 0.206 22 K C 1.920 178.542 176.600 0.035 0.000 1.049 22 K CA 1.817 58.133 56.287 0.048 0.000 0.933 22 K CB -0.362 32.200 32.500 0.103 0.000 0.717 22 K HN 0.391 nan 8.250 nan 0.000 0.442 23 T N 0.263 114.824 114.554 0.011 0.000 2.708 23 T HA -0.124 4.226 4.350 0.000 0.000 0.266 23 T C 1.927 176.617 174.700 -0.017 0.000 1.037 23 T CA 1.572 63.680 62.100 0.013 0.000 1.146 23 T CB -0.509 68.361 68.868 0.003 0.000 0.865 23 T HN 0.488 nan 8.240 nan 0.000 0.435 24 G N 1.186 109.952 108.800 -0.056 0.000 2.418 24 G HA2 -0.117 3.844 3.960 0.000 0.000 0.217 24 G HA3 -0.117 3.844 3.960 0.000 0.000 0.217 24 G C 1.514 176.354 174.900 -0.101 0.000 1.158 24 G CA 0.451 45.506 45.100 -0.075 0.000 0.771 24 G HN 0.433 nan 8.290 nan 0.000 0.545 25 L N 0.653 121.754 121.223 -0.203 0.000 2.046 25 L HA -0.056 4.284 4.340 0.000 0.000 0.208 25 L C 3.423 180.083 176.870 -0.350 0.000 1.077 25 L CA 1.020 55.599 54.840 -0.433 0.000 0.747 25 L CB -0.425 41.062 42.059 -0.953 0.000 0.896 25 L HN 0.304 nan 8.230 nan 0.000 0.432 26 A N -0.036 122.720 122.820 -0.107 0.000 1.902 26 A HA -0.301 4.019 4.320 0.000 0.000 0.217 26 A C 1.969 179.631 177.584 0.130 0.000 1.181 26 A CA 2.212 54.352 52.037 0.172 0.000 0.623 26 A CB -0.668 18.461 19.000 0.216 0.000 0.818 26 A HN 0.454 nan 8.150 nan 0.000 0.443 27 D N -0.243 120.202 120.400 0.074 0.000 2.117 27 D HA -0.112 4.528 4.640 0.000 0.000 0.197 27 D C 1.724 178.119 176.300 0.158 0.000 0.987 27 D CA 1.375 55.430 54.000 0.091 0.000 0.829 27 D CB -0.216 40.603 40.800 0.032 0.000 0.961 27 D HN 0.492 nan 8.370 nan 0.000 0.460 28 I N 0.388 121.048 120.570 0.150 0.000 2.179 28 I HA -0.237 3.933 4.170 0.000 0.000 0.242 28 I C 2.507 178.860 176.117 0.394 0.000 1.088 28 I CA 1.025 62.503 61.300 0.297 0.000 1.357 28 I CB -0.395 37.724 38.000 0.198 0.000 1.051 28 I HN 0.049 nan 8.210 nan 0.000 0.409 29 A N 0.641 123.614 122.820 0.256 0.000 1.865 29 A HA -0.335 3.985 4.320 0.000 0.000 0.217 29 A C 2.007 179.808 177.584 0.361 0.000 1.191 29 A CA 2.524 54.750 52.037 0.315 0.000 0.623 29 A CB -0.908 18.267 19.000 0.292 0.000 0.826 29 A HN 0.480 nan 8.150 nan 0.000 0.444 30 D N -1.777 118.782 120.400 0.264 0.000 2.123 30 D HA -0.229 4.411 4.640 0.000 0.000 0.196 30 D C 1.785 178.186 176.300 0.168 0.000 0.992 30 D CA 1.683 55.797 54.000 0.191 0.000 0.833 30 D CB -0.245 40.647 40.800 0.153 0.000 0.954 30 D HN 0.605 nan 8.370 nan 0.000 0.455 31 H N -1.550 117.578 119.070 0.096 0.000 2.457 31 H HA -0.052 4.504 4.556 0.000 0.000 0.297 31 H C 0.897 176.088 175.328 -0.229 0.000 1.092 31 H CA 1.303 57.321 56.048 -0.050 0.000 1.309 31 H CB -0.178 29.561 29.762 -0.038 0.000 1.382 31 H HN 0.218 nan 8.280 nan 0.000 0.535 32 F N -1.167 118.823 119.950 0.065 0.000 2.641 32 F HA 0.261 4.788 4.527 0.000 0.000 0.302 32 F C 1.692 177.282 175.800 -0.351 0.000 1.098 32 F CA 0.496 58.453 58.000 -0.072 0.000 1.318 32 F CB 0.716 39.772 39.000 0.094 0.000 1.035 32 F HN 0.299 nan 8.300 nan 0.000 0.551 33 G N -0.210 108.489 108.800 -0.169 0.000 2.141 33 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 33 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 33 G C 0.039 174.733 174.900 -0.343 0.000 0.982 33 G CA -0.493 44.442 45.100 -0.275 0.000 0.662 33 G HN 0.170 nan 8.290 nan 0.000 0.527 34 F N 0.482 120.436 119.950 0.007 0.000 2.377 34 F HA 0.543 5.070 4.527 0.000 0.000 0.328 34 F C 1.899 177.709 175.800 0.016 0.000 1.094 34 F CA 0.122 58.112 58.000 -0.017 0.000 1.093 34 F CB 1.460 40.426 39.000 -0.057 0.000 1.214 34 F HN 0.056 nan 8.300 nan 0.000 0.518 35 T N -1.634 113.044 114.554 0.206 0.000 3.100 35 T HA 0.526 4.876 4.350 0.000 0.000 0.253 35 T C 0.553 175.335 174.700 0.137 0.000 1.118 35 T CA 0.379 62.553 62.100 0.124 0.000 1.058 35 T CB -0.470 68.438 68.868 0.066 0.000 0.953 35 T HN 0.916 nan 8.240 nan 0.000 0.515 36 G N 0.331 109.254 108.800 0.205 0.000 2.328 36 G HA2 0.465 4.425 3.960 0.000 0.000 0.295 36 G HA3 0.465 4.425 3.960 0.000 0.000 0.295 36 G C -1.977 173.082 174.900 0.266 0.000 1.413 36 G CA -0.726 44.515 45.100 0.236 0.000 0.817 36 G HN 0.550 nan 8.290 nan 0.000 0.546 37 Y N -1.841 118.513 120.300 0.090 0.000 2.609 37 Y HA 0.915 5.465 4.550 0.000 0.000 0.342 37 Y C -0.307 175.305 175.900 -0.481 0.000 1.058 37 Y CA -1.467 56.502 58.100 -0.218 0.000 1.055 37 Y CB 1.870 40.154 38.460 -0.293 0.000 1.292 37 Y HN 1.586 nan 8.280 nan 0.000 0.476 38 A N 2.192 124.545 122.820 -0.778 0.000 2.465 38 A HA 0.540 4.860 4.320 0.000 0.000 0.292 38 A C -2.550 174.724 177.584 -0.518 0.000 1.041 38 A CA -0.618 50.902 52.037 -0.862 0.000 0.718 38 A CB 0.600 18.884 19.000 -1.193 0.000 1.266 38 A HN 0.975 nan 8.150 nan 0.000 0.403 39 Y N 3.177 123.269 120.300 -0.347 0.000 2.341 39 Y HA 0.775 5.325 4.550 0.000 0.000 0.337 39 Y C -1.290 174.572 175.900 -0.062 0.000 1.014 39 Y CA -0.973 57.074 58.100 -0.089 0.000 1.111 39 Y CB 1.117 39.669 38.460 0.154 0.000 1.194 39 Y HN 0.615 nan 8.280 nan 0.000 0.462 40 L N 6.695 127.506 121.223 -0.686 0.000 2.386 40 L HA 0.381 4.721 4.340 0.000 0.000 0.271 40 L C -1.079 175.404 176.870 -0.646 0.000 0.993 40 L CA -0.851 53.668 54.840 -0.534 0.000 0.819 40 L CB 2.081 43.958 42.059 -0.303 0.000 1.294 40 L HN 0.696 nan 8.230 nan 0.000 0.414 41 H N 4.763 123.551 119.070 -0.470 0.000 2.511 41 H HA 0.530 5.086 4.556 0.000 0.000 0.328 41 H C -1.325 173.920 175.328 -0.138 0.000 1.044 41 H CA -0.652 55.248 56.048 -0.246 0.000 1.212 41 H CB 1.588 31.344 29.762 -0.010 0.000 1.428 41 H HN 0.469 nan 8.280 nan 0.000 0.483 42 I N 5.431 125.703 120.570 -0.496 0.000 2.382 42 I HA 0.077 4.247 4.170 0.000 0.000 0.286 42 I C 0.739 176.510 176.117 -0.577 0.000 1.002 42 I CA -0.641 60.419 61.300 -0.400 0.000 1.135 42 I CB 2.142 40.026 38.000 -0.193 0.000 1.288 42 I HN 0.597 nan 8.210 nan 0.000 0.448 43 Q N 3.738 123.133 119.800 -0.675 0.000 1.909 43 Q HA 0.027 4.367 4.340 0.000 0.000 0.209 43 Q C 0.851 176.465 176.000 -0.644 0.000 0.974 43 Q CA 1.620 56.691 55.803 -1.220 0.000 0.851 43 Q CB 0.185 28.199 28.738 -1.206 0.000 0.904 43 Q HN 0.721 nan 8.270 nan 0.000 0.445 44 H N -1.152 117.774 119.070 -0.239 0.000 2.772 44 H HA 0.301 4.857 4.556 0.000 0.000 0.222 44 H C 1.397 176.718 175.328 -0.011 0.000 1.135 44 H CA -0.232 55.788 56.048 -0.045 0.000 1.513 44 H CB 0.729 30.460 29.762 -0.052 0.000 1.377 44 H HN -0.072 nan 8.280 nan 0.000 0.524 45 R N 0.502 121.141 120.500 0.231 0.000 2.437 45 R HA 0.126 4.466 4.340 0.000 0.000 0.257 45 R C -0.568 175.844 176.300 0.186 0.000 0.927 45 R CA -0.053 56.142 56.100 0.158 0.000 1.078 45 R CB 0.596 30.977 30.300 0.136 0.000 1.161 45 R HN 0.308 nan 8.270 nan 0.000 0.529 46 H N 1.506 120.551 119.070 -0.042 0.000 2.668 46 H HA 0.206 4.762 4.556 0.000 0.000 0.303 46 H C 0.226 175.503 175.328 -0.084 0.000 1.074 46 H CA -0.456 55.563 56.048 -0.049 0.000 1.406 46 H CB 0.770 30.486 29.762 -0.077 0.000 1.442 46 H HN 0.083 nan 8.280 nan 0.000 0.482 47 I N 0.247 120.867 120.570 0.083 0.000 2.689 47 I HA 0.617 4.787 4.170 0.000 0.000 0.299 47 I C -0.466 175.764 176.117 0.188 0.000 1.059 47 I CA -0.831 60.501 61.300 0.052 0.000 1.055 47 I CB 1.931 39.909 38.000 -0.037 0.000 1.243 47 I HN 0.544 nan 8.210 nan 0.000 0.425 48 T N 2.011 116.653 114.554 0.147 0.000 2.841 48 T HA 0.919 5.269 4.350 0.000 0.000 0.283 48 T C -0.379 174.423 174.700 0.171 0.000 1.000 48 T CA -0.629 61.586 62.100 0.192 0.000 0.977 48 T CB 1.888 70.863 68.868 0.178 0.000 0.979 48 T HN 1.179 nan 8.240 nan 0.000 0.446 49 A N 1.943 124.879 122.820 0.192 0.000 2.413 49 A HA 0.822 5.142 4.320 0.000 0.000 0.307 49 A C -0.880 176.786 177.584 0.136 0.000 1.087 49 A CA -0.901 51.211 52.037 0.126 0.000 0.750 49 A CB 1.847 20.889 19.000 0.070 0.000 1.296 49 A HN 0.913 nan 8.150 nan 0.000 0.423 50 V N 1.601 121.621 119.914 0.177 0.000 2.398 50 V HA 0.685 4.805 4.120 0.000 0.000 0.282 50 V C -0.084 176.033 176.094 0.038 0.000 1.014 50 V CA 0.026 62.422 62.300 0.160 0.000 0.838 50 V CB 0.922 32.882 31.823 0.227 0.000 1.018 50 V HN 1.141 nan 8.190 nan 0.000 0.432 51 T N 2.407 116.851 114.554 -0.183 0.000 2.821 51 T HA 0.378 4.728 4.350 0.000 0.000 0.306 51 T C -0.310 174.063 174.700 -0.545 0.000 1.313 51 T CA -0.302 61.387 62.100 -0.686 0.000 1.012 51 T CB 1.898 70.330 68.868 -0.727 0.000 1.298 51 T HN 0.643 nan 8.240 nan 0.000 0.502 52 N N 1.404 119.656 118.700 -0.747 0.000 2.235 52 N HA 0.119 4.859 4.740 0.000 0.000 0.231 52 N C -0.682 174.783 175.510 -0.074 0.000 1.177 52 N CA -0.359 52.538 53.050 -0.255 0.000 0.874 52 N CB -0.206 38.242 38.487 -0.065 0.000 1.097 52 N HN 0.391 nan 8.380 nan 0.000 0.518 53 Y N 1.903 122.049 120.300 -0.256 0.000 2.550 53 Y HA 0.085 4.635 4.550 0.000 0.000 0.343 53 Y C 1.472 177.328 175.900 -0.074 0.000 1.245 53 Y CA -0.775 57.255 58.100 -0.116 0.000 1.462 53 Y CB 0.042 38.498 38.460 -0.007 0.000 1.340 53 Y HN 0.089 nan 8.280 nan 0.000 0.604 54 H N 2.447 121.596 119.070 0.131 0.000 3.115 54 H HA -0.097 4.459 4.556 0.000 0.000 0.324 54 H C 1.354 176.719 175.328 0.062 0.000 1.007 54 H CA 0.505 56.611 56.048 0.096 0.000 1.385 54 H CB 0.761 30.607 29.762 0.141 0.000 1.351 54 H HN 0.534 nan 8.280 nan 0.000 0.592 55 R N 2.704 123.305 120.500 0.168 0.000 2.105 55 R HA -0.176 4.164 4.340 0.000 0.000 0.239 55 R C 2.280 178.639 176.300 0.099 0.000 1.135 55 R CA 1.891 58.053 56.100 0.104 0.000 0.967 55 R CB -0.303 30.048 30.300 0.084 0.000 0.861 55 R HN 0.753 nan 8.270 nan 0.000 0.442 56 Q N -0.907 118.983 119.800 0.150 0.000 2.096 56 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 56 Q C 1.828 177.847 176.000 0.032 0.000 0.982 56 Q CA 1.849 57.744 55.803 0.153 0.000 0.850 56 Q CB -0.451 28.482 28.738 0.325 0.000 0.901 56 Q HN 0.666 nan 8.270 nan 0.000 0.422 57 W N 0.938 121.928 121.300 -0.517 0.000 2.418 57 W HA -0.176 4.484 4.660 0.000 0.000 0.292 57 W C 1.634 178.061 176.519 -0.155 0.000 1.213 57 W CA 1.217 58.142 57.345 -0.701 0.000 1.283 57 W CB 0.028 28.751 29.460 -1.229 0.000 1.119 57 W HN 0.315 nan 8.180 nan 0.000 0.542 58 Q N 0.365 120.104 119.800 -0.101 0.000 2.050 58 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 58 Q C 2.373 178.411 176.000 0.065 0.000 0.980 58 Q CA 2.304 58.080 55.803 -0.045 0.000 0.840 58 Q CB -0.568 28.216 28.738 0.077 0.000 0.898 58 Q HN 0.113 nan 8.270 nan 0.000 0.424 59 S N 0.339 116.057 115.700 0.030 0.000 2.370 59 S HA -0.151 4.319 4.470 0.000 0.000 0.226 59 S C 2.089 176.672 174.600 -0.028 0.000 1.033 59 S CA 1.686 59.905 58.200 0.031 0.000 1.011 59 S CB -0.427 62.786 63.200 0.020 0.000 0.852 59 S HN 0.412 nan 8.310 nan 0.000 0.457 60 T N 0.668 115.162 114.554 -0.101 0.000 2.746 60 T HA -0.097 4.253 4.350 0.000 0.000 0.267 60 T C 1.547 175.937 174.700 -0.515 0.000 1.039 60 T CA 1.275 63.251 62.100 -0.206 0.000 1.142 60 T CB -0.441 68.403 68.868 -0.041 0.000 0.866 60 T HN 0.453 nan 8.240 nan 0.000 0.444 61 Y N 0.540 120.413 120.300 -0.713 0.000 2.181 61 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 61 Y C 1.853 177.401 175.900 -0.586 0.000 1.146 61 Y CA 1.186 58.843 58.100 -0.738 0.000 1.164 61 Y CB -0.377 37.603 38.460 -0.800 0.000 0.982 61 Y HN 0.174 nan 8.280 nan 0.000 0.515 62 F N 0.145 120.002 119.950 -0.156 0.000 2.149 62 F HA -0.128 4.399 4.527 0.000 0.000 0.294 62 F C 2.124 177.789 175.800 -0.226 0.000 1.095 62 F CA 1.692 59.607 58.000 -0.141 0.000 1.276 62 F CB -0.588 38.350 39.000 -0.104 0.000 1.023 62 F HN -0.011 nan 8.300 nan 0.000 0.480 63 D N -0.028 120.338 120.400 -0.056 0.000 2.117 63 D HA -0.128 4.512 4.640 0.000 0.000 0.197 63 D C 1.767 177.924 176.300 -0.238 0.000 0.987 63 D CA 1.215 55.140 54.000 -0.124 0.000 0.829 63 D CB -0.220 40.513 40.800 -0.112 0.000 0.961 63 D HN 0.057 nan 8.370 nan 0.000 0.460 64 K N 0.619 120.739 120.400 -0.467 0.000 2.458 64 K HA 0.091 4.411 4.320 0.000 0.000 0.194 64 K C -0.070 176.228 176.600 -0.502 0.000 1.024 64 K CA -0.067 55.887 56.287 -0.556 0.000 1.108 64 K CB 0.353 32.287 32.500 -0.944 0.000 0.846 64 K HN 0.178 nan 8.250 nan 0.000 0.518 65 K N 0.504 120.655 120.400 -0.416 0.000 3.156 65 K HA -0.172 4.148 4.320 0.000 0.000 0.266 65 K C 0.151 176.562 176.600 -0.315 0.000 0.966 65 K CA 0.108 56.214 56.287 -0.302 0.000 0.719 65 K CB -1.428 30.968 32.500 -0.174 0.000 1.333 65 K HN 0.030 nan 8.250 nan 0.000 0.468 66 F N 1.032 120.574 119.950 -0.680 0.000 2.583 66 F HA -0.129 4.398 4.527 0.000 0.000 0.297 66 F C 2.211 177.458 175.800 -0.923 0.000 1.131 66 F CA 1.664 59.095 58.000 -0.947 0.000 1.467 66 F CB -0.464 37.712 39.000 -1.372 0.000 1.097 66 F HN 0.366 nan 8.300 nan 0.000 0.586 67 E N 0.241 120.162 120.200 -0.464 0.000 2.204 67 E HA -0.145 4.205 4.350 0.000 0.000 0.195 67 E C 1.915 178.393 176.600 -0.204 0.000 0.990 67 E CA 1.375 57.644 56.400 -0.218 0.000 0.821 67 E CB -0.856 28.776 29.700 -0.113 0.000 0.750 67 E HN 0.184 nan 8.360 nan 0.000 0.477 68 A N -0.174 122.522 122.820 -0.206 0.000 2.218 68 A HA 0.287 4.607 4.320 0.000 0.000 0.209 68 A C 1.830 179.283 177.584 -0.217 0.000 1.168 68 A CA 0.599 52.537 52.037 -0.164 0.000 0.804 68 A CB -0.115 18.817 19.000 -0.114 0.000 0.834 68 A HN 0.291 nan 8.150 nan 0.000 0.482 69 L N -1.331 119.684 121.223 -0.348 0.000 2.653 69 L HA 0.300 4.640 4.340 0.000 0.000 0.230 69 L C 0.116 176.530 176.870 -0.761 0.000 1.055 69 L CA 0.361 54.914 54.840 -0.478 0.000 0.880 69 L CB 0.218 41.983 42.059 -0.491 0.000 1.195 69 L HN 0.159 nan 8.230 nan 0.000 0.492 70 D N 1.036 120.853 120.400 -0.972 0.000 2.479 70 D HA -0.010 4.630 4.640 0.000 0.000 0.257 70 D C -1.628 174.396 176.300 -0.460 0.000 1.230 70 D CA -1.268 52.118 54.000 -1.025 0.000 0.912 70 D CB 1.465 41.975 40.800 -0.484 0.000 1.130 70 D HN 0.129 nan 8.370 nan 0.000 0.515 71 P HA -0.156 nan 4.420 nan 0.000 0.217 71 P C 1.495 178.778 177.300 -0.029 0.000 1.148 71 P CA 0.504 63.543 63.100 -0.101 0.000 0.828 71 P CB 0.355 32.110 31.700 0.092 0.000 0.783 72 V N -0.749 119.131 119.914 -0.057 0.000 2.358 72 V HA -0.175 3.945 4.120 0.000 0.000 0.246 72 V C 2.395 178.551 176.094 0.105 0.000 1.047 72 V CA 1.660 63.977 62.300 0.029 0.000 1.035 72 V CB -1.140 30.493 31.823 -0.317 0.000 0.658 72 V HN -0.022 nan 8.190 nan 0.000 0.452 73 V N 0.141 120.054 119.914 -0.001 0.000 2.515 73 V HA -0.215 3.905 4.120 0.000 0.000 0.250 73 V C 2.480 178.569 176.094 -0.009 0.000 1.058 73 V CA 1.990 64.296 62.300 0.010 0.000 1.064 73 V CB -0.694 31.111 31.823 -0.029 0.000 0.675 73 V HN 0.505 nan 8.190 nan 0.000 0.461 74 K N 1.109 121.477 120.400 -0.054 0.000 2.032 74 K HA -0.162 4.158 4.320 0.000 0.000 0.209 74 K C 2.221 178.781 176.600 -0.067 0.000 1.048 74 K CA 1.688 57.936 56.287 -0.064 0.000 0.927 74 K CB -0.387 32.063 32.500 -0.084 0.000 0.712 74 K HN 0.386 nan 8.250 nan 0.000 0.441 75 R N -0.308 120.128 120.500 -0.107 0.000 2.075 75 R HA -0.011 4.329 4.340 0.000 0.000 0.232 75 R C 2.370 178.576 176.300 -0.157 0.000 1.126 75 R CA 1.218 57.164 56.100 -0.257 0.000 0.963 75 R CB -0.542 29.359 30.300 -0.665 0.000 0.858 75 R HN 0.282 nan 8.270 nan 0.000 0.435 76 A N 1.321 124.174 122.820 0.055 0.000 1.933 76 A HA -0.170 4.150 4.320 0.000 0.000 0.218 76 A C 2.091 179.730 177.584 0.091 0.000 1.175 76 A CA 1.249 53.410 52.037 0.207 0.000 0.628 76 A CB -0.345 18.814 19.000 0.264 0.000 0.814 76 A HN 0.212 nan 8.150 nan 0.000 0.444 77 R N -0.488 120.034 120.500 0.038 0.000 2.115 77 R HA -0.026 4.314 4.340 0.000 0.000 0.226 77 R C 2.342 178.648 176.300 0.010 0.000 1.100 77 R CA 1.411 57.523 56.100 0.020 0.000 0.980 77 R CB -0.186 30.116 30.300 0.003 0.000 0.875 77 R HN 0.516 nan 8.270 nan 0.000 0.445 78 S N -0.115 115.577 115.700 -0.013 0.000 2.395 78 S HA -0.007 4.463 4.470 0.000 0.000 0.225 78 S C 0.791 175.384 174.600 -0.012 0.000 1.027 78 S CA 0.490 58.676 58.200 -0.024 0.000 0.965 78 S CB 0.150 63.318 63.200 -0.054 0.000 0.812 78 S HN 0.192 nan 8.310 nan 0.000 0.482 79 R N 1.159 121.658 120.500 -0.002 0.000 2.510 79 R HA 0.193 4.533 4.340 0.000 0.000 0.287 79 R C -1.666 174.705 176.300 0.117 0.000 1.084 79 R CA -0.528 55.593 56.100 0.034 0.000 0.934 79 R CB 0.588 30.883 30.300 -0.008 0.000 1.201 79 R HN -0.167 nan 8.270 nan 0.000 0.431 80 K N 4.483 124.960 120.400 0.129 0.000 2.155 80 K HA 0.132 4.452 4.320 0.000 0.000 0.240 80 K C -0.753 175.985 176.600 0.231 0.000 1.193 80 K CA 0.010 56.393 56.287 0.160 0.000 1.104 80 K CB -0.235 32.325 32.500 0.100 0.000 1.558 80 K HN 0.501 nan 8.250 nan 0.000 0.313 81 H N 0.899 120.072 119.070 0.171 0.000 3.086 81 H HA 0.218 4.774 4.556 0.000 0.000 0.353 81 H C -0.794 174.709 175.328 0.291 0.000 1.134 81 H CA -0.753 55.401 56.048 0.176 0.000 1.248 81 H CB 1.500 31.342 29.762 0.133 0.000 1.878 81 H HN 0.398 nan 8.280 nan 0.000 0.527 82 I N 5.301 125.981 120.570 0.182 0.000 2.880 82 I HA 0.054 4.224 4.170 0.000 0.000 0.296 82 I C -0.825 175.604 176.117 0.521 0.000 1.220 82 I CA 0.510 61.961 61.300 0.252 0.000 1.435 82 I CB -0.268 37.770 38.000 0.064 0.000 1.339 82 I HN 0.451 nan 8.210 nan 0.000 0.583 83 F N 3.661 123.780 119.950 0.283 0.000 2.686 83 F HA 0.633 5.160 4.527 0.000 0.000 0.311 83 F C -0.886 175.077 175.800 0.272 0.000 1.128 83 F CA -0.812 57.349 58.000 0.268 0.000 0.946 83 F CB 0.972 40.125 39.000 0.255 0.000 1.336 83 F HN 0.463 nan 8.300 nan 0.000 0.457 84 T N -0.158 114.621 114.554 0.375 0.000 2.895 84 T HA 0.720 5.070 4.350 0.000 0.000 0.283 84 T C -1.129 173.808 174.700 0.395 0.000 1.014 84 T CA -0.505 61.701 62.100 0.177 0.000 1.037 84 T CB 1.643 70.555 68.868 0.074 0.000 1.006 84 T HN 1.048 nan 8.240 nan 0.000 0.468 85 W N 0.223 121.665 121.300 0.237 0.000 2.962 85 W HA 0.760 5.420 4.660 0.000 0.000 0.341 85 W C -1.311 175.301 176.519 0.154 0.000 1.155 85 W CA -1.363 56.149 57.345 0.279 0.000 1.165 85 W CB 1.288 30.998 29.460 0.417 0.000 1.435 85 W HN 0.827 nan 8.180 nan 0.000 0.546 86 S N -0.025 115.908 115.700 0.388 0.000 2.649 86 S HA 0.411 4.881 4.470 0.000 0.000 0.274 86 S C 0.566 175.131 174.600 -0.059 0.000 1.176 86 S CA 0.242 58.522 58.200 0.134 0.000 0.988 86 S CB 1.009 64.250 63.200 0.068 0.000 1.071 86 S HN 0.862 nan 8.310 nan 0.000 0.478 87 G N 2.699 111.275 108.800 -0.374 0.000 2.418 87 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 87 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 87 G C 0.998 175.668 174.900 -0.383 0.000 1.158 87 G CA 1.180 45.641 45.100 -1.065 0.000 0.771 87 G HN 0.788 nan 8.290 nan 0.000 0.545 88 E N -0.580 119.523 120.200 -0.162 0.000 2.072 88 E HA -0.200 4.150 4.350 0.000 0.000 0.191 88 E C 2.138 178.730 176.600 -0.014 0.000 0.985 88 E CA 0.805 57.170 56.400 -0.059 0.000 0.801 88 E CB -0.289 29.398 29.700 -0.023 0.000 0.750 88 E HN 0.580 nan 8.360 nan 0.000 0.452 89 H N 0.166 119.202 119.070 -0.056 0.000 2.470 89 H HA 0.043 4.599 4.556 0.000 0.000 0.289 89 H C 1.190 176.520 175.328 0.003 0.000 1.033 89 H CA 1.191 57.231 56.048 -0.014 0.000 1.331 89 H CB 0.442 30.208 29.762 0.007 0.000 1.414 89 H HN 0.248 nan 8.280 nan 0.000 0.545 90 E N 0.213 120.446 120.200 0.054 0.000 2.478 90 E HA -0.032 4.318 4.350 0.000 0.000 0.194 90 E C 2.101 178.709 176.600 0.013 0.000 1.045 90 E CA -0.285 56.151 56.400 0.061 0.000 0.868 90 E CB 0.410 30.203 29.700 0.154 0.000 0.885 90 E HN 0.274 nan 8.360 nan 0.000 0.505 91 R N 1.511 121.994 120.500 -0.028 0.000 2.171 91 R HA -0.177 4.163 4.340 0.000 0.000 0.232 91 R C -0.678 175.625 176.300 0.005 0.000 1.116 91 R CA 2.692 58.791 56.100 -0.001 0.000 0.901 91 R CB -1.163 29.124 30.300 -0.021 0.000 0.850 91 R HN 0.111 nan 8.270 nan 0.000 0.431 92 P HA -0.229 nan 4.420 nan 0.000 0.225 92 P C 0.220 177.519 177.300 -0.003 0.000 1.154 92 P CA 2.474 65.561 63.100 -0.022 0.000 0.885 92 P CB -0.325 31.345 31.700 -0.050 0.000 0.785 93 T N -3.549 111.008 114.554 0.005 0.000 3.275 93 T HA 0.549 4.899 4.350 0.000 0.000 0.265 93 T C 0.247 174.972 174.700 0.042 0.000 0.978 93 T CA -0.516 61.596 62.100 0.019 0.000 0.923 93 T CB -0.617 68.259 68.868 0.013 0.000 1.126 93 T HN -0.047 nan 8.240 nan 0.000 0.538 94 L N 2.286 123.543 121.223 0.058 0.000 2.341 94 L HA 0.556 4.896 4.340 0.000 0.000 0.278 94 L C 0.814 177.723 176.870 0.066 0.000 1.005 94 L CA -1.044 53.848 54.840 0.086 0.000 0.818 94 L CB 2.023 44.176 42.059 0.158 0.000 1.259 94 L HN 0.421 nan 8.230 nan 0.000 0.418 95 S N 1.847 117.576 115.700 0.048 0.000 2.572 95 S HA -0.072 4.398 4.470 0.000 0.000 0.262 95 S C 1.091 175.717 174.600 0.044 0.000 1.375 95 S CA 0.003 58.222 58.200 0.032 0.000 0.996 95 S CB 0.640 63.847 63.200 0.011 0.000 0.892 95 S HN 0.803 nan 8.310 nan 0.000 0.562 96 K N 0.448 120.868 120.400 0.034 0.000 2.097 96 K HA -0.188 4.132 4.320 0.000 0.000 0.206 96 K C 1.237 177.866 176.600 0.049 0.000 1.049 96 K CA 1.913 58.224 56.287 0.040 0.000 0.933 96 K CB -0.406 32.111 32.500 0.029 0.000 0.717 96 K HN 0.695 nan 8.250 nan 0.000 0.442 97 D N 0.740 121.160 120.400 0.034 0.000 2.123 97 D HA -0.124 4.516 4.640 0.000 0.000 0.200 97 D C 1.706 178.027 176.300 0.035 0.000 0.976 97 D CA 1.111 55.129 54.000 0.030 0.000 0.831 97 D CB -0.051 40.750 40.800 0.001 0.000 0.974 97 D HN 0.393 nan 8.370 nan 0.000 0.469 98 E N 0.529 120.743 120.200 0.023 0.000 2.204 98 E HA -0.150 4.201 4.350 0.000 0.000 0.195 98 E C 2.173 178.894 176.600 0.202 0.000 0.990 98 E CA 0.391 56.817 56.400 0.045 0.000 0.821 98 E CB 0.172 29.901 29.700 0.048 0.000 0.750 98 E HN 0.026 nan 8.360 nan 0.000 0.477 99 R N 0.942 121.549 120.500 0.179 0.000 2.062 99 R HA -0.027 4.313 4.340 0.000 0.000 0.229 99 R C 2.136 178.546 176.300 0.185 0.000 1.128 99 R CA 1.380 57.605 56.100 0.208 0.000 0.960 99 R CB -0.387 29.991 30.300 0.129 0.000 0.855 99 R HN 0.163 nan 8.270 nan 0.000 0.432 100 A N 0.485 123.386 122.820 0.135 0.000 1.933 100 A HA -0.190 4.130 4.320 0.000 0.000 0.218 100 A C 2.062 179.736 177.584 0.150 0.000 1.175 100 A CA 1.304 53.413 52.037 0.121 0.000 0.628 100 A CB -0.815 18.244 19.000 0.098 0.000 0.814 100 A HN 0.459 nan 8.150 nan 0.000 0.444 101 F N -0.598 119.321 119.950 -0.052 0.000 2.095 101 F HA -0.233 4.294 4.527 0.000 0.000 0.298 101 F C 2.108 177.885 175.800 -0.038 0.000 1.104 101 F CA 1.865 59.748 58.000 -0.195 0.000 1.232 101 F CB -0.619 38.084 39.000 -0.495 0.000 0.987 101 F HN 0.332 nan 8.300 nan 0.000 0.475 102 Y N 0.540 120.788 120.300 -0.087 0.000 2.242 102 Y HA -0.230 4.321 4.550 0.000 0.000 0.291 102 Y C 2.387 178.202 175.900 -0.141 0.000 1.137 102 Y CA 1.111 59.108 58.100 -0.172 0.000 1.181 102 Y CB -0.347 38.136 38.460 0.039 0.000 0.989 102 Y HN 0.070 nan 8.280 nan 0.000 0.527 103 D N -1.345 119.127 120.400 0.119 0.000 2.178 103 D HA -0.187 4.453 4.640 0.000 0.000 0.202 103 D C 1.820 178.155 176.300 0.057 0.000 0.974 103 D CA 1.373 55.415 54.000 0.070 0.000 0.841 103 D CB -0.342 40.502 40.800 0.073 0.000 0.953 103 D HN 0.367 nan 8.370 nan 0.000 0.478 104 H N 0.925 119.961 119.070 -0.058 0.000 2.363 104 H HA 0.132 4.688 4.556 0.000 0.000 0.301 104 H C 1.875 177.064 175.328 -0.232 0.000 1.074 104 H CA 1.609 57.653 56.048 -0.007 0.000 1.354 104 H CB -0.286 29.620 29.762 0.239 0.000 1.397 104 H HN 0.034 nan 8.280 nan 0.000 0.516 105 A N -0.647 121.820 122.820 -0.589 0.000 1.972 105 A HA -0.157 4.163 4.320 0.000 0.000 0.219 105 A C 2.690 179.973 177.584 -0.500 0.000 1.169 105 A CA 1.779 53.159 52.037 -1.096 0.000 0.635 105 A CB -1.021 17.402 19.000 -0.962 0.000 0.810 105 A HN 0.479 nan 8.150 nan 0.000 0.446 106 S N -0.116 115.434 115.700 -0.250 0.000 2.400 106 S HA -0.183 4.287 4.470 0.000 0.000 0.232 106 S C 1.484 175.961 174.600 -0.204 0.000 1.025 106 S CA 1.568 59.677 58.200 -0.152 0.000 0.993 106 S CB -0.576 62.582 63.200 -0.070 0.000 0.808 106 S HN 0.588 nan 8.310 nan 0.000 0.478 107 D N 0.155 120.392 120.400 -0.272 0.000 2.263 107 D HA -0.056 4.584 4.640 0.000 0.000 0.208 107 D C 0.687 176.600 176.300 -0.644 0.000 0.971 107 D CA 0.892 54.634 54.000 -0.431 0.000 0.867 107 D CB -0.227 40.272 40.800 -0.502 0.000 0.929 107 D HN 0.524 nan 8.370 nan 0.000 0.492 108 F N -0.355 119.367 119.950 -0.380 0.000 2.660 108 F HA 0.290 4.817 4.527 0.000 0.000 0.302 108 F C 1.788 177.435 175.800 -0.254 0.000 1.103 108 F CA -0.019 57.747 58.000 -0.391 0.000 1.340 108 F CB 0.396 39.087 39.000 -0.514 0.000 1.048 108 F HN -0.066 nan 8.300 nan 0.000 0.551 109 G N 1.202 109.936 108.800 -0.111 0.000 2.153 109 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 109 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 109 G C 0.228 175.082 174.900 -0.078 0.000 0.994 109 G CA -0.041 45.019 45.100 -0.068 0.000 0.698 109 G HN 0.379 nan 8.290 nan 0.000 0.521 110 I N 0.301 120.786 120.570 -0.141 0.000 2.316 110 I HA 0.375 4.545 4.170 0.000 0.000 0.286 110 I C 1.378 177.531 176.117 0.059 0.000 1.107 110 I CA -0.509 60.726 61.300 -0.108 0.000 1.219 110 I CB 0.701 38.493 38.000 -0.346 0.000 1.455 110 I HN 0.086 nan 8.210 nan 0.000 0.498 111 R N 2.098 122.644 120.500 0.077 0.000 2.257 111 R HA 0.195 4.535 4.340 0.000 0.000 0.195 111 R C 0.394 176.748 176.300 0.090 0.000 0.921 111 R CA 0.217 56.381 56.100 0.107 0.000 1.069 111 R CB 0.604 30.902 30.300 -0.003 0.000 1.115 111 R HN 0.632 nan 8.270 nan 0.000 0.571 112 S N -1.115 114.441 115.700 -0.241 0.000 2.638 112 S HA 0.867 5.337 4.470 0.000 0.000 0.274 112 S C -0.377 173.393 174.600 -1.385 0.000 1.157 112 S CA -0.441 57.279 58.200 -0.800 0.000 0.826 112 S CB 2.606 65.573 63.200 -0.389 0.000 1.139 112 S HN 0.220 nan 8.310 nan 0.000 0.474 113 G N -0.319 107.344 108.800 -1.896 0.000 2.430 113 G HA2 0.557 4.517 3.960 0.000 0.000 0.300 113 G HA3 0.557 4.517 3.960 0.000 0.000 0.300 113 G C -2.150 172.270 174.900 -0.801 0.000 1.330 113 G CA -0.819 43.584 45.100 -1.162 0.000 0.813 113 G HN 0.864 nan 8.290 nan 0.000 0.487 114 I N 0.860 121.269 120.570 -0.268 0.000 2.418 114 I HA 0.477 4.647 4.170 0.000 0.000 0.287 114 I C -0.472 175.655 176.117 0.018 0.000 1.008 114 I CA -0.535 60.725 61.300 -0.066 0.000 1.104 114 I CB 2.459 40.532 38.000 0.120 0.000 1.264 114 I HN 0.312 nan 8.210 nan 0.000 0.438 115 T N 6.984 121.452 114.554 -0.143 0.000 2.824 115 T HA 0.613 4.963 4.350 0.000 0.000 0.282 115 T C -0.267 174.343 174.700 -0.150 0.000 0.993 115 T CA -0.340 61.647 62.100 -0.188 0.000 0.967 115 T CB 1.463 70.070 68.868 -0.433 0.000 0.960 115 T HN 0.272 nan 8.240 nan 0.000 0.441 116 I N 6.098 126.726 120.570 0.097 0.000 2.405 116 I HA 0.337 4.507 4.170 0.000 0.000 0.280 116 I C -2.283 173.940 176.117 0.177 0.000 1.027 116 I CA -2.164 59.228 61.300 0.153 0.000 1.161 116 I CB 1.834 39.945 38.000 0.186 0.000 1.300 116 I HN 0.308 nan 8.210 nan 0.000 0.463 117 P HA 0.599 nan 4.420 nan 0.000 0.296 117 P C -1.001 176.374 177.300 0.126 0.000 1.301 117 P CA -0.491 62.712 63.100 0.172 0.000 0.862 117 P CB 2.186 34.027 31.700 0.235 0.000 1.046 118 I N -1.852 118.768 120.570 0.082 0.000 2.994 118 I HA 0.581 4.751 4.170 0.000 0.000 0.306 118 I C -0.850 175.272 176.117 0.009 0.000 1.195 118 I CA -1.521 59.805 61.300 0.044 0.000 1.001 118 I CB 2.668 40.682 38.000 0.024 0.000 1.244 118 I HN 0.026 nan 8.210 nan 0.000 0.437 119 K N 2.119 122.518 120.400 -0.001 0.000 2.174 119 K HA 0.562 4.882 4.320 0.000 0.000 0.275 119 K C -0.235 176.333 176.600 -0.053 0.000 1.015 119 K CA -0.409 55.870 56.287 -0.014 0.000 0.933 119 K CB 1.600 34.096 32.500 -0.007 0.000 1.025 119 K HN 0.865 nan 8.250 nan 0.000 0.463 120 T N -2.091 112.438 114.554 -0.042 0.000 2.858 120 T HA 0.603 4.953 4.350 0.000 0.000 0.285 120 T C -0.076 174.649 174.700 0.042 0.000 1.052 120 T CA -1.118 60.946 62.100 -0.060 0.000 1.009 120 T CB 1.198 69.966 68.868 -0.167 0.000 1.241 120 T HN 0.560 nan 8.240 nan 0.000 0.542 121 A N 0.710 123.591 122.820 0.101 0.000 2.586 121 A HA 0.302 4.622 4.320 0.000 0.000 0.231 121 A C 0.800 178.393 177.584 0.014 0.000 1.055 121 A CA 0.589 52.677 52.037 0.085 0.000 0.756 121 A CB -1.451 17.632 19.000 0.139 0.000 0.988 121 A HN 1.223 nan 8.150 nan 0.000 0.509 122 N N -0.361 118.274 118.700 -0.108 0.000 2.747 122 N HA -0.158 4.582 4.740 0.000 0.000 0.249 122 N C 0.742 175.831 175.510 -0.703 0.000 1.107 122 N CA 1.683 54.533 53.050 -0.333 0.000 0.707 122 N CB -1.542 36.775 38.487 -0.284 0.000 1.054 122 N HN 2.171 nan 8.380 nan 0.000 0.555 123 G N -2.249 106.307 108.800 -0.406 0.000 2.168 123 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 123 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 123 G C 0.108 174.779 174.900 -0.381 0.000 0.997 123 G CA 0.631 45.509 45.100 -0.370 0.000 0.708 123 G HN 0.408 nan 8.290 nan 0.000 0.520 132 S N -0.302 115.441 115.700 0.073 0.000 2.570 132 S HA 0.612 5.082 4.470 0.000 0.000 0.286 132 S C -0.233 174.353 174.600 -0.023 0.000 1.099 132 S CA 0.237 58.472 58.200 0.058 0.000 0.913 132 S CB 1.452 64.667 63.200 0.026 0.000 1.085 132 S HN 1.024 nan 8.310 nan 0.000 0.480 133 D N 1.786 122.171 120.400 -0.024 0.000 2.340 133 D HA 0.151 4.791 4.640 0.000 0.000 0.217 133 D C 0.039 176.311 176.300 -0.047 0.000 1.081 133 D CA 0.029 54.008 54.000 -0.036 0.000 0.842 133 D CB -0.046 40.737 40.800 -0.028 0.000 0.934 133 D HN 0.326 nan 8.370 nan 0.000 0.511 134 K N 0.826 121.191 120.400 -0.058 0.000 2.202 134 K HA 0.195 4.515 4.320 0.000 0.000 0.264 134 K C -1.693 174.869 176.600 -0.063 0.000 1.010 134 K CA -1.669 54.583 56.287 -0.060 0.000 0.940 134 K CB 1.057 33.516 32.500 -0.068 0.000 0.983 134 K HN -0.207 nan 8.250 nan 0.000 0.475 135 P HA -0.177 nan 4.420 nan 0.000 0.215 135 P C -0.146 177.125 177.300 -0.048 0.000 1.153 135 P CA 1.002 64.078 63.100 -0.039 0.000 0.853 135 P CB 0.169 31.856 31.700 -0.022 0.000 0.788 136 V N -5.758 114.121 119.914 -0.058 0.000 3.147 136 V HA 0.430 4.550 4.120 0.000 0.000 0.306 136 V C -0.784 175.258 176.094 -0.087 0.000 1.209 136 V CA -1.392 60.861 62.300 -0.078 0.000 1.023 136 V CB 2.154 33.942 31.823 -0.058 0.000 1.059 136 V HN -0.295 nan 8.190 nan 0.000 0.435 137 I N 2.359 122.869 120.570 -0.100 0.000 2.325 137 I HA 0.455 4.625 4.170 0.000 0.000 0.291 137 I C -0.530 175.573 176.117 -0.022 0.000 1.019 137 I CA 0.384 61.652 61.300 -0.053 0.000 1.302 137 I CB 0.829 38.808 38.000 -0.034 0.000 1.401 137 I HN 0.720 nan 8.210 nan 0.000 0.485 138 D N 7.943 128.338 120.400 -0.008 0.000 2.303 138 D HA 0.557 5.197 4.640 0.000 0.000 0.236 138 D C -0.421 175.900 176.300 0.035 0.000 1.068 138 D CA -0.183 53.821 54.000 0.005 0.000 0.830 138 D CB 2.301 43.098 40.800 -0.004 0.000 1.109 138 D HN 0.290 nan 8.370 nan 0.000 0.496 139 L N 2.203 123.455 121.223 0.048 0.000 2.410 139 L HA 0.264 4.605 4.340 0.000 0.000 0.270 139 L C 0.926 177.829 176.870 0.055 0.000 0.983 139 L CA -0.807 54.077 54.840 0.074 0.000 0.822 139 L CB 2.358 44.480 42.059 0.106 0.000 1.285 139 L HN 0.103 nan 8.230 nan 0.000 0.409 140 D N 0.950 121.383 120.400 0.056 0.000 2.097 140 D HA -0.069 4.571 4.640 0.000 0.000 0.197 140 D C 0.791 177.113 176.300 0.038 0.000 0.984 140 D CA 1.428 55.452 54.000 0.041 0.000 0.826 140 D CB 0.300 41.124 40.800 0.040 0.000 0.973 140 D HN 0.340 nan 8.370 nan 0.000 0.460 141 R N 0.972 121.498 120.500 0.044 0.000 2.445 141 R HA 0.183 4.523 4.340 0.000 0.000 0.308 141 R C -0.397 175.917 176.300 0.024 0.000 0.961 141 R CA -0.472 55.644 56.100 0.026 0.000 0.862 141 R CB 1.451 31.756 30.300 0.009 0.000 1.144 141 R HN -0.100 nan 8.270 nan 0.000 0.447 142 E N 3.997 124.209 120.200 0.019 0.000 2.442 142 E HA -0.025 4.325 4.350 0.000 0.000 0.262 142 E C -0.508 176.079 176.600 -0.021 0.000 1.004 142 E CA -0.025 56.391 56.400 0.025 0.000 0.928 142 E CB 0.620 30.342 29.700 0.036 0.000 0.937 142 E HN 0.464 nan 8.360 nan 0.000 0.446 143 I N 3.685 124.240 120.570 -0.025 0.000 2.441 143 I HA -0.032 4.138 4.170 0.000 0.000 0.287 143 I C 0.420 176.464 176.117 -0.122 0.000 1.049 143 I CA -0.349 60.871 61.300 -0.134 0.000 1.381 143 I CB 0.720 38.639 38.000 -0.135 0.000 1.409 143 I HN 0.545 nan 8.210 nan 0.000 0.523 144 D N 5.828 126.124 120.400 -0.173 0.000 2.402 144 D HA -0.002 4.638 4.640 0.000 0.000 0.268 144 D C 1.004 177.212 176.300 -0.153 0.000 1.294 144 D CA 0.265 54.183 54.000 -0.137 0.000 0.945 144 D CB 1.173 41.883 40.800 -0.149 0.000 1.112 144 D HN 0.651 nan 8.370 nan 0.000 0.517 145 A N 3.667 126.396 122.820 -0.153 0.000 1.972 145 A HA -0.135 4.185 4.320 0.000 0.000 0.219 145 A C 2.260 179.724 177.584 -0.200 0.000 1.169 145 A CA 1.308 53.182 52.037 -0.273 0.000 0.635 145 A CB -0.238 18.415 19.000 -0.579 0.000 0.810 145 A HN 0.521 nan 8.150 nan 0.000 0.446 146 V N -0.373 119.462 119.914 -0.131 0.000 2.323 146 V HA -0.178 3.942 4.120 0.000 0.000 0.244 146 V C 3.034 179.073 176.094 -0.092 0.000 1.041 146 V CA 1.786 64.033 62.300 -0.089 0.000 1.025 146 V CB -1.299 30.489 31.823 -0.058 0.000 0.656 146 V HN 0.583 nan 8.190 nan 0.000 0.451 147 A N 0.205 122.959 122.820 -0.110 0.000 1.902 147 A HA -0.114 4.206 4.320 0.000 0.000 0.217 147 A C 2.429 179.932 177.584 -0.134 0.000 1.181 147 A CA 2.098 54.063 52.037 -0.120 0.000 0.623 147 A CB -0.821 18.089 19.000 -0.150 0.000 0.818 147 A HN 0.570 nan 8.150 nan 0.000 0.443 148 A N -0.110 122.617 122.820 -0.156 0.000 1.908 148 A HA 0.111 4.431 4.320 0.000 0.000 0.218 148 A C 2.496 180.032 177.584 -0.079 0.000 1.181 148 A CA 2.218 54.171 52.037 -0.140 0.000 0.627 148 A CB -0.982 17.940 19.000 -0.129 0.000 0.818 148 A HN 1.071 nan 8.150 nan 0.000 0.445 149 A N -0.307 122.470 122.820 -0.071 0.000 1.898 149 A HA 0.215 4.535 4.320 0.000 0.000 0.216 149 A C 2.495 180.061 177.584 -0.030 0.000 1.181 149 A CA 1.925 53.941 52.037 -0.035 0.000 0.620 149 A CB -0.959 18.019 19.000 -0.037 0.000 0.819 149 A HN 1.043 nan 8.150 nan 0.000 0.442 150 A N -0.914 121.879 122.820 -0.046 0.000 1.902 150 A HA -0.086 4.234 4.320 0.000 0.000 0.217 150 A C 2.306 179.862 177.584 -0.047 0.000 1.181 150 A CA 2.306 54.319 52.037 -0.039 0.000 0.623 150 A CB -1.238 17.735 19.000 -0.046 0.000 0.818 150 A HN 0.420 nan 8.150 nan 0.000 0.443 151 T N 0.422 114.934 114.554 -0.070 0.000 2.708 151 T HA -0.086 4.264 4.350 0.000 0.000 0.266 151 T C 1.719 176.365 174.700 -0.089 0.000 1.037 151 T CA 1.438 63.484 62.100 -0.091 0.000 1.146 151 T CB -0.253 68.541 68.868 -0.123 0.000 0.865 151 T HN 0.302 nan 8.240 nan 0.000 0.435 152 I N 1.524 122.060 120.570 -0.056 0.000 2.546 152 I HA 0.006 4.176 4.170 0.000 0.000 0.255 152 I C 2.765 178.909 176.117 0.045 0.000 1.163 152 I CA 0.779 62.075 61.300 -0.008 0.000 1.457 152 I CB -1.821 36.223 38.000 0.073 0.000 1.092 152 I HN 0.284 nan 8.210 nan 0.000 0.434 153 G N 0.543 109.358 108.800 0.024 0.000 2.418 153 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 153 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 153 G C 1.558 176.476 174.900 0.030 0.000 1.158 153 G CA 0.319 45.447 45.100 0.047 0.000 0.771 153 G HN 0.422 nan 8.290 nan 0.000 0.545 154 Q N -0.429 119.358 119.800 -0.022 0.000 2.119 154 Q HA 0.039 4.379 4.340 0.000 0.000 0.201 154 Q C 2.580 178.508 176.000 -0.119 0.000 0.972 154 Q CA 0.585 56.352 55.803 -0.060 0.000 0.847 154 Q CB -0.097 28.605 28.738 -0.061 0.000 0.903 154 Q HN 0.347 nan 8.270 nan 0.000 0.433 155 I N 0.651 121.148 120.570 -0.121 0.000 2.252 155 I HA -0.275 3.895 4.170 0.000 0.000 0.245 155 I C 2.490 178.474 176.117 -0.221 0.000 1.102 155 I CA 1.575 62.764 61.300 -0.186 0.000 1.385 155 I CB -1.286 36.580 38.000 -0.223 0.000 1.064 155 I HN 0.407 nan 8.210 nan 0.000 0.414 156 H N 1.596 120.574 119.070 -0.153 0.000 2.352 156 H HA -0.144 4.412 4.556 0.000 0.000 0.299 156 H C 2.035 177.168 175.328 -0.325 0.000 1.097 156 H CA 1.918 57.888 56.048 -0.129 0.000 1.311 156 H CB 0.336 30.150 29.762 0.086 0.000 1.377 156 H HN 0.251 nan 8.280 nan 0.000 0.504 157 A N 1.289 123.800 122.820 -0.515 0.000 1.898 157 A HA -0.179 4.141 4.320 0.000 0.000 0.216 157 A C 2.545 179.335 177.584 -1.323 0.000 1.181 157 A CA 1.616 53.074 52.037 -0.966 0.000 0.620 157 A CB -0.598 18.059 19.000 -0.572 0.000 0.819 157 A HN 0.417 nan 8.150 nan 0.000 0.442 158 R N 0.366 120.464 120.500 -0.669 0.000 2.083 158 R HA -0.072 4.269 4.340 0.000 0.000 0.237 158 R C 1.745 177.796 176.300 -0.416 0.000 1.137 158 R CA 2.048 57.909 56.100 -0.398 0.000 0.951 158 R CB -0.794 29.363 30.300 -0.239 0.000 0.851 158 R HN 0.558 nan 8.270 nan 0.000 0.434 159 I N 0.443 120.711 120.570 -0.505 0.000 2.315 159 I HA -0.253 3.917 4.170 0.000 0.000 0.248 159 I C 2.227 178.091 176.117 -0.421 0.000 1.117 159 I CA 1.564 62.587 61.300 -0.461 0.000 1.404 159 I CB -0.415 37.176 38.000 -0.682 0.000 1.071 159 I HN 0.365 nan 8.210 nan 0.000 0.419 160 S N 1.113 116.438 115.700 -0.625 0.000 2.423 160 S HA -0.128 4.342 4.470 0.000 0.000 0.231 160 S C 1.736 176.210 174.600 -0.211 0.000 1.014 160 S CA 0.902 58.805 58.200 -0.494 0.000 0.965 160 S CB -0.624 62.151 63.200 -0.707 0.000 0.785 160 S HN 0.323 nan 8.310 nan 0.000 0.495 161 F N 1.195 121.035 119.950 -0.184 0.000 2.748 161 F HA 0.451 4.978 4.527 0.000 0.000 0.299 161 F C 1.081 176.812 175.800 -0.114 0.000 1.154 161 F CA -1.331 56.592 58.000 -0.128 0.000 1.446 161 F CB -1.153 37.774 39.000 -0.123 0.000 1.112 161 F HN 0.176 nan 8.300 nan 0.000 0.584 173 W N 1.169 122.494 121.300 0.043 0.000 2.093 173 W HA 0.577 5.237 4.660 0.000 0.000 0.352 173 W C 0.322 176.880 176.519 0.065 0.000 1.294 173 W CA -0.374 57.000 57.345 0.048 0.000 1.290 173 W CB 0.324 29.794 29.460 0.016 0.000 1.149 173 W HN 0.355 nan 8.180 nan 0.000 0.606 174 L N 2.212 123.653 121.223 0.364 0.000 2.417 174 L HA 0.116 4.456 4.340 0.000 0.000 0.268 174 L C 0.400 177.356 176.870 0.142 0.000 1.158 174 L CA -0.732 54.242 54.840 0.223 0.000 0.819 174 L CB 0.124 42.283 42.059 0.167 0.000 1.112 174 L HN 0.451 nan 8.230 nan 0.000 0.458 175 D N 1.869 122.314 120.400 0.076 0.000 2.371 175 D HA 0.121 4.761 4.640 0.000 0.000 0.242 175 D C -2.039 174.234 176.300 -0.044 0.000 1.218 175 D CA -1.598 52.413 54.000 0.019 0.000 0.945 175 D CB 0.227 41.026 40.800 -0.002 0.000 1.137 175 D HN 0.161 nan 8.370 nan 0.000 0.464 176 P HA -0.206 nan 4.420 nan 0.000 0.216 176 P C 0.945 178.120 177.300 -0.208 0.000 1.154 176 P CA 1.856 64.885 63.100 -0.118 0.000 0.865 176 P CB 0.097 31.736 31.700 -0.101 0.000 0.789 177 K N -0.524 119.701 120.400 -0.291 0.000 2.062 177 K HA -0.105 4.215 4.320 0.000 0.000 0.205 177 K C 2.107 178.309 176.600 -0.663 0.000 1.051 177 K CA 1.155 57.046 56.287 -0.660 0.000 0.941 177 K CB -0.252 31.885 32.500 -0.606 0.000 0.719 177 K HN 0.236 nan 8.250 nan 0.000 0.440 178 E N 0.645 120.683 120.200 -0.270 0.000 2.051 178 E HA -0.197 4.153 4.350 0.000 0.000 0.192 178 E C 2.059 178.632 176.600 -0.045 0.000 0.991 178 E CA 1.174 57.521 56.400 -0.088 0.000 0.799 178 E CB -0.105 29.608 29.700 0.020 0.000 0.748 178 E HN 0.306 nan 8.360 nan 0.000 0.449 179 A N 1.310 124.091 122.820 -0.064 0.000 1.855 179 A HA -0.186 4.134 4.320 0.000 0.000 0.215 179 A C 2.511 180.065 177.584 -0.050 0.000 1.191 179 A CA 2.230 54.243 52.037 -0.040 0.000 0.613 179 A CB -1.160 17.811 19.000 -0.049 0.000 0.829 179 A HN 0.403 nan 8.150 nan 0.000 0.442 180 T N -3.293 111.209 114.554 -0.088 0.000 2.788 180 T HA -0.169 4.181 4.350 0.000 0.000 0.268 180 T C 1.795 176.620 174.700 0.209 0.000 1.044 180 T CA 1.499 63.585 62.100 -0.023 0.000 1.139 180 T CB -0.530 68.343 68.868 0.009 0.000 0.867 180 T HN 0.385 nan 8.240 nan 0.000 0.454 181 Y N 1.105 121.475 120.300 0.117 0.000 2.220 181 Y HA 0.249 4.800 4.550 0.000 0.000 0.291 181 Y C 2.380 178.373 175.900 0.154 0.000 1.129 181 Y CA -0.579 57.637 58.100 0.194 0.000 1.161 181 Y CB -1.289 37.241 38.460 0.117 0.000 0.997 181 Y HN 0.204 nan 8.280 nan 0.000 0.522 182 L N 0.594 121.956 121.223 0.231 0.000 2.083 182 L HA -0.148 4.192 4.340 0.000 0.000 0.209 182 L C 2.312 179.236 176.870 0.091 0.000 1.083 182 L CA 1.588 56.509 54.840 0.134 0.000 0.752 182 L CB -0.522 41.577 42.059 0.067 0.000 0.899 182 L HN 0.008 nan 8.230 nan 0.000 0.433 183 R N -1.828 118.688 120.500 0.026 0.000 2.120 183 R HA -0.201 4.140 4.340 0.000 0.000 0.234 183 R C 2.132 178.408 176.300 -0.040 0.000 1.123 183 R CA 2.080 58.136 56.100 -0.074 0.000 0.975 183 R CB -0.523 29.652 30.300 -0.207 0.000 0.866 183 R HN 0.475 nan 8.270 nan 0.000 0.446 184 W N 0.416 121.756 121.300 0.068 0.000 2.388 184 W HA -0.094 4.566 4.660 0.000 0.000 0.294 184 W C 1.939 178.483 176.519 0.041 0.000 1.212 184 W CA -0.058 57.320 57.345 0.054 0.000 1.271 184 W CB 0.019 29.515 29.460 0.060 0.000 1.126 184 W HN -0.005 nan 8.180 nan 0.000 0.535 185 I N 0.409 121.145 120.570 0.276 0.000 2.286 185 I HA -0.248 3.922 4.170 0.000 0.000 0.248 185 I C 2.451 178.642 176.117 0.124 0.000 1.115 185 I CA 1.675 63.077 61.300 0.170 0.000 1.392 185 I CB -1.832 36.246 38.000 0.129 0.000 1.065 185 I HN -0.039 nan 8.210 nan 0.000 0.418 186 A N 0.499 123.377 122.820 0.097 0.000 2.121 186 A HA -0.069 4.251 4.320 0.000 0.000 0.218 186 A C 1.800 179.421 177.584 0.062 0.000 1.154 186 A CA 1.400 53.471 52.037 0.057 0.000 0.679 186 A CB -0.618 18.395 19.000 0.020 0.000 0.795 186 A HN 0.371 nan 8.150 nan 0.000 0.458 187 V N -4.594 115.381 119.914 0.103 0.000 3.099 187 V HA 0.607 4.727 4.120 0.000 0.000 0.356 187 V C 1.026 177.199 176.094 0.133 0.000 1.364 187 V CA 0.348 62.714 62.300 0.110 0.000 1.229 187 V CB -0.833 31.064 31.823 0.124 0.000 1.227 187 V HN 1.289 nan 8.190 nan 0.000 0.493 188 G N 0.337 109.205 108.800 0.114 0.000 2.159 188 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 188 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 188 G C 0.241 175.196 174.900 0.092 0.000 0.977 188 G CA 0.271 45.426 45.100 0.092 0.000 0.652 188 G HN 0.546 nan 8.290 nan 0.000 0.531 189 K N 1.464 121.941 120.400 0.129 0.000 2.258 189 K HA 0.490 4.810 4.320 0.000 0.000 0.264 189 K C 1.214 177.844 176.600 0.049 0.000 1.007 189 K CA 0.522 56.852 56.287 0.071 0.000 0.941 189 K CB 0.760 33.295 32.500 0.059 0.000 0.966 189 K HN 0.545 nan 8.250 nan 0.000 0.480 193 E N 1.105 121.261 120.200 -0.074 0.000 2.150 193 E HA -0.064 4.286 4.350 0.000 0.000 0.193 193 E C 1.960 178.398 176.600 -0.270 0.000 0.985 193 E CA 1.373 57.681 56.400 -0.154 0.000 0.814 193 E CB 0.162 29.772 29.700 -0.149 0.000 0.752 193 E HN 0.408 nan 8.360 nan 0.000 0.466 194 I N 1.001 121.412 120.570 -0.264 0.000 2.353 194 I HA -0.205 3.965 4.170 0.000 0.000 0.248 194 I C 2.540 178.467 176.117 -0.317 0.000 1.119 194 I CA 0.717 61.786 61.300 -0.386 0.000 1.417 194 I CB -0.269 37.559 38.000 -0.286 0.000 1.078 194 I HN 0.063 nan 8.210 nan 0.000 0.421 195 A N 0.636 123.328 122.820 -0.213 0.000 1.933 195 A HA -0.217 4.103 4.320 0.000 0.000 0.218 195 A C 1.963 179.487 177.584 -0.100 0.000 1.175 195 A CA 1.880 53.829 52.037 -0.145 0.000 0.628 195 A CB -0.501 18.475 19.000 -0.041 0.000 0.814 195 A HN 0.343 nan 8.150 nan 0.000 0.444 196 D N -0.604 119.730 120.400 -0.109 0.000 2.097 196 D HA -0.105 4.535 4.640 0.000 0.000 0.197 196 D C 2.002 178.248 176.300 -0.090 0.000 0.984 196 D CA 1.482 55.430 54.000 -0.086 0.000 0.826 196 D CB -0.539 40.206 40.800 -0.092 0.000 0.973 196 D HN 0.207 nan 8.370 nan 0.000 0.460 197 V N 1.015 120.821 119.914 -0.179 0.000 2.548 197 V HA -0.114 4.006 4.120 0.000 0.000 0.249 197 V C 1.980 178.065 176.094 -0.014 0.000 1.055 197 V CA 1.473 63.677 62.300 -0.160 0.000 1.065 197 V CB -0.017 31.543 31.823 -0.437 0.000 0.681 197 V HN 0.045 nan 8.190 nan 0.000 0.462 198 E N -0.126 120.060 120.200 -0.024 0.000 2.442 198 E HA 0.106 4.456 4.350 0.000 0.000 0.195 198 E C 1.456 178.142 176.600 0.143 0.000 1.030 198 E CA 0.717 57.181 56.400 0.106 0.000 0.869 198 E CB 0.270 30.033 29.700 0.106 0.000 0.857 198 E HN 0.701 nan 8.360 nan 0.000 0.505 199 G N 1.368 110.225 108.800 0.095 0.000 2.225 199 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 199 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 199 G C 0.305 175.306 174.900 0.169 0.000 1.060 199 G CA 0.596 45.775 45.100 0.132 0.000 0.833 199 G HN 0.291 nan 8.290 nan 0.000 0.498 200 V N -4.622 115.339 119.914 0.077 0.000 3.155 200 V HA 0.865 4.985 4.120 0.000 0.000 0.313 200 V C 0.438 176.544 176.094 0.020 0.000 1.162 200 V CA -1.877 60.465 62.300 0.069 0.000 1.048 200 V CB 1.528 33.379 31.823 0.046 0.000 1.092 200 V HN 0.261 nan 8.190 nan 0.000 0.447 201 K N 0.218 120.635 120.400 0.029 0.000 2.295 201 K HA 0.220 4.540 4.320 0.000 0.000 0.270 201 K C 0.501 177.115 176.600 0.023 0.000 1.011 201 K CA 0.078 56.388 56.287 0.038 0.000 0.953 201 K CB 0.661 33.188 32.500 0.045 0.000 0.956 201 K HN 0.822 nan 8.250 nan 0.000 0.477 202 Y N 3.295 123.564 120.300 -0.051 0.000 2.151 202 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 202 Y C 1.376 177.250 175.900 -0.043 0.000 1.166 202 Y CA 1.925 59.988 58.100 -0.063 0.000 1.163 202 Y CB -0.062 38.369 38.460 -0.048 0.000 0.974 202 Y HN 0.633 nan 8.280 nan 0.000 0.511 203 N N -0.182 118.471 118.700 -0.078 0.000 2.223 203 N HA -0.148 4.592 4.740 0.000 0.000 0.185 203 N C 1.945 177.378 175.510 -0.129 0.000 1.016 203 N CA 1.410 54.375 53.050 -0.141 0.000 0.863 203 N CB -0.392 38.106 38.487 0.018 0.000 0.983 203 N HN 0.365 nan 8.380 nan 0.000 0.429 204 S N 0.069 115.727 115.700 -0.071 0.000 2.383 204 S HA -0.023 4.447 4.470 0.000 0.000 0.227 204 S C 2.192 176.787 174.600 -0.009 0.000 1.026 204 S CA 0.565 58.761 58.200 -0.006 0.000 0.981 204 S CB -0.068 63.158 63.200 0.044 0.000 0.818 204 S HN 0.085 nan 8.310 nan 0.000 0.472 205 V N 1.803 121.615 119.914 -0.170 0.000 2.307 205 V HA -0.128 3.992 4.120 0.000 0.000 0.245 205 V C 2.459 178.449 176.094 -0.174 0.000 1.045 205 V CA 1.799 63.939 62.300 -0.265 0.000 1.024 205 V CB -0.597 30.948 31.823 -0.464 0.000 0.651 205 V HN 0.367 nan 8.190 nan 0.000 0.449 206 R N -0.015 120.280 120.500 -0.341 0.000 2.083 206 R HA -0.147 4.193 4.340 0.000 0.000 0.237 206 R C 2.192 178.423 176.300 -0.115 0.000 1.137 206 R CA 1.852 57.769 56.100 -0.304 0.000 0.951 206 R CB -0.366 29.624 30.300 -0.517 0.000 0.851 206 R HN 0.372 nan 8.270 nan 0.000 0.434 207 V N 1.460 121.327 119.914 -0.079 0.000 2.307 207 V HA -0.223 3.897 4.120 0.000 0.000 0.245 207 V C 2.308 178.418 176.094 0.026 0.000 1.045 207 V CA 1.670 63.961 62.300 -0.015 0.000 1.024 207 V CB -0.405 31.416 31.823 -0.004 0.000 0.651 207 V HN 0.283 nan 8.190 nan 0.000 0.449 208 K N 0.120 120.562 120.400 0.070 0.000 2.032 208 K HA -0.097 4.223 4.320 0.000 0.000 0.209 208 K C 2.080 178.743 176.600 0.105 0.000 1.048 208 K CA 1.496 57.847 56.287 0.107 0.000 0.927 208 K CB -0.732 31.893 32.500 0.208 0.000 0.712 208 K HN 0.383 nan 8.250 nan 0.000 0.441 209 L N 0.990 122.283 121.223 0.118 0.000 2.156 209 L HA -0.091 4.249 4.340 0.000 0.000 0.208 209 L C 2.636 179.548 176.870 0.070 0.000 1.095 209 L CA 1.010 55.913 54.840 0.104 0.000 0.770 209 L CB -0.364 41.754 42.059 0.097 0.000 0.914 209 L HN 0.239 nan 8.230 nan 0.000 0.439 210 R N -0.422 120.103 120.500 0.042 0.000 2.148 210 R HA -0.104 4.236 4.340 0.000 0.000 0.223 210 R C 1.675 177.997 176.300 0.038 0.000 1.088 210 R CA 0.867 56.988 56.100 0.035 0.000 0.985 210 R CB -0.249 30.061 30.300 0.016 0.000 0.880 210 R HN 0.226 nan 8.270 nan 0.000 0.451 211 E N 1.430 121.652 120.200 0.037 0.000 2.152 211 E HA 0.073 4.423 4.350 0.000 0.000 0.192 211 E C 0.963 177.585 176.600 0.036 0.000 0.983 211 E CA 0.891 57.305 56.400 0.024 0.000 0.818 211 E CB -0.118 29.592 29.700 0.016 0.000 0.758 211 E HN 0.467 nan 8.360 nan 0.000 0.467 215 R N 0.132 120.577 120.500 -0.091 0.000 2.105 215 R HA -0.021 4.319 4.340 0.000 0.000 0.239 215 R C 1.052 177.126 176.300 -0.378 0.000 1.135 215 R CA 2.034 57.973 56.100 -0.268 0.000 0.967 215 R CB -0.143 29.913 30.300 -0.406 0.000 0.861 215 R HN 0.140 nan 8.270 nan 0.000 0.442 216 F N 0.408 120.323 119.950 -0.058 0.000 2.727 216 F HA 0.150 4.677 4.527 -0.000 0.000 0.302 216 F C 0.167 175.906 175.800 -0.101 0.000 1.097 216 F CA 0.132 58.081 58.000 -0.084 0.000 1.330 216 F CB 0.161 39.096 39.000 -0.109 0.000 1.084 216 F HN 0.069 nan 8.300 nan 0.000 0.578 217 D N 1.079 121.507 120.400 0.046 0.000 2.705 217 D HA -0.159 4.481 4.640 0.000 0.000 0.240 217 D C -0.525 175.777 176.300 0.003 0.000 1.137 217 D CA 0.718 54.730 54.000 0.021 0.000 0.677 217 D CB -0.775 40.035 40.800 0.017 0.000 1.049 217 D HN 0.163 nan 8.370 nan 0.000 0.427 218 V N -2.185 117.716 119.914 -0.022 0.000 2.919 218 V HA 0.811 4.931 4.120 0.000 0.000 0.316 218 V C 1.065 177.191 176.094 0.054 0.000 1.077 218 V CA -0.712 61.546 62.300 -0.071 0.000 0.977 218 V CB 2.174 33.777 31.823 -0.367 0.000 1.039 218 V HN -0.016 nan 8.190 nan 0.000 0.441 219 R N 1.285 121.867 120.500 0.137 0.000 2.308 219 R HA 0.376 4.716 4.340 0.000 0.000 0.202 219 R C 0.720 177.077 176.300 0.095 0.000 0.898 219 R CA 0.757 56.918 56.100 0.103 0.000 1.046 219 R CB 0.237 30.596 30.300 0.098 0.000 1.026 219 R HN 1.037 nan 8.270 nan 0.000 0.512 220 S N -1.421 114.352 115.700 0.122 0.000 2.595 220 S HA 0.413 4.883 4.470 0.000 0.000 0.281 220 S C 0.277 174.936 174.600 0.098 0.000 1.117 220 S CA -0.976 57.283 58.200 0.098 0.000 0.873 220 S CB 2.265 65.518 63.200 0.089 0.000 1.108 220 S HN -0.236 nan 8.310 nan 0.000 0.477 221 K N 1.072 121.517 120.400 0.075 0.000 2.097 221 K HA -0.006 4.314 4.320 0.000 0.000 0.206 221 K C 2.257 178.899 176.600 0.070 0.000 1.049 221 K CA 1.623 57.950 56.287 0.067 0.000 0.933 221 K CB -1.129 31.408 32.500 0.062 0.000 0.717 221 K HN 0.792 nan 8.250 nan 0.000 0.442 222 A N 0.511 123.376 122.820 0.074 0.000 1.972 222 A HA -0.214 4.106 4.320 0.000 0.000 0.219 222 A C 2.091 179.739 177.584 0.105 0.000 1.169 222 A CA 1.694 53.771 52.037 0.068 0.000 0.635 222 A CB -0.706 18.322 19.000 0.047 0.000 0.810 222 A HN 0.501 nan 8.150 nan 0.000 0.446 223 H N -1.464 117.607 119.070 0.001 0.000 2.333 223 H HA -0.057 4.499 4.556 0.000 0.000 0.302 223 H C 2.019 177.329 175.328 -0.031 0.000 1.075 223 H CA 1.174 57.217 56.048 -0.008 0.000 1.348 223 H CB 0.005 29.770 29.762 0.006 0.000 1.393 223 H HN 0.362 nan 8.280 nan 0.000 0.509 224 L N 0.707 121.954 121.223 0.040 0.000 2.042 224 L HA -0.163 4.177 4.340 0.000 0.000 0.210 224 L C 2.241 179.061 176.870 -0.082 0.000 1.076 224 L CA 1.941 56.727 54.840 -0.090 0.000 0.749 224 L CB -0.816 41.221 42.059 -0.037 0.000 0.893 224 L HN 0.256 nan 8.230 nan 0.000 0.432 225 T N -0.296 114.252 114.554 -0.009 0.000 2.708 225 T HA -0.140 4.210 4.350 0.000 0.000 0.266 225 T C 1.892 176.583 174.700 -0.015 0.000 1.037 225 T CA 1.409 63.503 62.100 -0.009 0.000 1.146 225 T CB -0.530 68.350 68.868 0.020 0.000 0.865 225 T HN 0.526 nan 8.240 nan 0.000 0.435 226 A N 1.141 123.973 122.820 0.020 0.000 1.902 226 A HA 0.034 4.354 4.320 0.000 0.000 0.217 226 A C 2.298 179.884 177.584 0.003 0.000 1.181 226 A CA 1.307 53.358 52.037 0.023 0.000 0.623 226 A CB -0.855 18.175 19.000 0.051 0.000 0.818 226 A HN 0.508 nan 8.150 nan 0.000 0.443 227 L N -0.791 120.428 121.223 -0.006 0.000 2.046 227 L HA -0.101 4.240 4.340 0.000 0.000 0.208 227 L C 2.708 179.476 176.870 -0.171 0.000 1.077 227 L CA 1.608 56.395 54.840 -0.088 0.000 0.747 227 L CB -0.354 41.588 42.059 -0.195 0.000 0.896 227 L HN 0.360 nan 8.230 nan 0.000 0.432 228 A N 0.252 122.948 122.820 -0.207 0.000 1.902 228 A HA -0.175 4.145 4.320 0.000 0.000 0.217 228 A C 2.135 179.667 177.584 -0.086 0.000 1.181 228 A CA 1.916 53.838 52.037 -0.192 0.000 0.623 228 A CB -0.778 18.120 19.000 -0.170 0.000 0.818 228 A HN 0.534 nan 8.150 nan 0.000 0.443 229 I N -1.095 119.441 120.570 -0.056 0.000 2.252 229 I HA -0.225 3.945 4.170 0.000 0.000 0.245 229 I C 2.739 178.843 176.117 -0.022 0.000 1.102 229 I CA 1.219 62.502 61.300 -0.028 0.000 1.385 229 I CB -0.351 37.637 38.000 -0.020 0.000 1.064 229 I HN 0.262 nan 8.210 nan 0.000 0.414 230 R N 0.638 121.122 120.500 -0.026 0.000 2.096 230 R HA -0.088 4.252 4.340 0.000 0.000 0.235 230 R C 1.997 178.285 176.300 -0.019 0.000 1.127 230 R CA 1.082 57.172 56.100 -0.017 0.000 0.968 230 R CB -0.194 30.099 30.300 -0.011 0.000 0.861 230 R HN 0.338 nan 8.270 nan 0.000 0.440 231 R N 0.549 121.028 120.500 -0.035 0.000 2.320 231 R HA 0.090 4.430 4.340 0.000 0.000 0.211 231 R C 0.028 176.326 176.300 -0.004 0.000 0.931 231 R CA 0.050 56.131 56.100 -0.033 0.000 1.071 231 R CB 0.226 30.488 30.300 -0.062 0.000 1.025 231 R HN 0.054 nan 8.270 nan 0.000 0.495 232 K N 0.088 120.496 120.400 0.014 0.000 3.129 232 K HA -0.180 4.140 4.320 0.000 0.000 0.273 232 K C 0.446 177.134 176.600 0.147 0.000 1.123 232 K CA 0.274 56.598 56.287 0.063 0.000 0.800 232 K CB -1.407 31.137 32.500 0.074 0.000 1.238 232 K HN 0.254 nan 8.250 nan 0.000 0.492 233 L N 0.088 121.373 121.223 0.102 0.000 2.509 233 L HA 0.204 4.544 4.340 0.000 0.000 0.222 233 L C 1.256 178.202 176.870 0.125 0.000 1.123 233 L CA 0.484 55.436 54.840 0.187 0.000 0.856 233 L CB -0.184 41.915 42.059 0.068 0.000 0.985 233 L HN 0.368 nan 8.230 nan 0.000 0.456 234 I N 0.000 120.598 120.570 0.047 0.000 2.984 234 I HA 0.000 4.170 4.170 0.000 0.000 0.288 234 I CA 0.000 61.301 61.300 0.002 0.000 1.566 234 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494