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 2gin_1_B DATA FIRST_RESID 16 DATA SEQUENCE VQELSVYEIN ELDRHSPKIL KNAFSLMFGL GDLVPFTNKL YTGDLKKRVG DATA SEQUENCE ITAGLCVVIE HVPEKKGERF EATYSFYFGD YGHLSVQGPY LTYEDSFLAI DATA SEQUENCE TGGAGIFEGA YGQVKLQQLV YPTKLFYTFY LKGLANDLPL ELTGTPVPPS DATA SEQUENCE KDIEPAPEAK ALEPSGVISN YTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.092 176.094 -0.004 0.000 1.182 16 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 16 V CB 0.000 31.841 31.823 0.029 0.000 1.184 17 Q N 2.943 122.729 119.800 -0.023 0.000 2.341 17 Q HA 0.509 4.846 4.340 -0.004 0.000 0.268 17 Q C -0.706 175.272 176.000 -0.038 0.000 1.013 17 Q CA -0.499 55.284 55.803 -0.034 0.000 0.798 17 Q CB 2.885 31.582 28.738 -0.067 0.000 1.253 17 Q HN 0.732 nan 8.270 nan 0.000 0.457 18 E N 2.033 122.213 120.200 -0.033 0.000 2.313 18 E HA 0.309 4.657 4.350 -0.004 0.000 0.276 18 E C -1.048 175.499 176.600 -0.088 0.000 1.031 18 E CA -0.380 55.963 56.400 -0.096 0.000 0.857 18 E CB 1.010 30.661 29.700 -0.083 0.000 1.040 18 E HN 0.200 nan 8.360 nan 0.000 0.408 19 L N 2.101 123.261 121.223 -0.105 0.000 2.406 19 L HA 0.350 4.688 4.340 -0.004 0.000 0.272 19 L C -1.134 175.725 176.870 -0.018 0.000 0.980 19 L CA -0.173 54.640 54.840 -0.044 0.000 0.831 19 L CB 2.018 44.028 42.059 -0.082 0.000 1.253 19 L HN 0.319 nan 8.230 nan 0.000 0.406 20 S N 3.478 119.167 115.700 -0.019 0.000 2.537 20 S HA 0.941 5.408 4.470 -0.004 0.000 0.301 20 S C -0.888 173.711 174.600 -0.001 0.000 1.092 20 S CA -0.427 57.686 58.200 -0.145 0.000 1.048 20 S CB 1.864 64.980 63.200 -0.140 0.000 1.053 20 S HN 0.744 nan 8.310 nan 0.000 0.501 21 V N 0.222 120.069 119.914 -0.112 0.000 3.087 21 V HA 0.633 4.750 4.120 -0.004 0.000 0.306 21 V C -2.135 174.012 176.094 0.089 0.000 1.187 21 V CA -1.020 61.370 62.300 0.151 0.000 0.999 21 V CB 1.085 33.071 31.823 0.273 0.000 1.049 21 V HN 0.792 nan 8.190 nan 0.000 0.431 22 Y N 1.156 121.681 120.300 0.375 0.000 2.328 22 Y HA 0.606 5.155 4.550 -0.003 0.000 0.337 22 Y C 0.487 176.631 175.900 0.405 0.000 1.008 22 Y CA -0.069 58.280 58.100 0.415 0.000 1.129 22 Y CB 1.709 40.389 38.460 0.366 0.000 1.185 22 Y HN 0.870 nan 8.280 nan 0.000 0.476 23 E N 4.942 125.466 120.200 0.539 0.000 2.156 23 E HA 0.566 4.914 4.350 -0.004 0.000 0.279 23 E C -1.481 175.334 176.600 0.359 0.000 0.965 23 E CA -0.431 56.227 56.400 0.430 0.000 0.789 23 E CB 0.755 30.750 29.700 0.493 0.000 1.098 23 E HN 0.643 nan 8.360 nan 0.000 0.397 24 I N 3.751 124.508 120.570 0.311 0.000 2.499 24 I HA 0.205 4.373 4.170 -0.004 0.000 0.288 24 I C -0.420 175.798 176.117 0.168 0.000 1.048 24 I CA -1.072 60.373 61.300 0.241 0.000 1.062 24 I CB 1.823 39.984 38.000 0.269 0.000 1.238 24 I HN 0.398 nan 8.210 nan 0.000 0.426 25 N N 5.315 124.078 118.700 0.105 0.000 2.439 25 N HA 0.132 4.870 4.740 -0.004 0.000 0.243 25 N C 0.225 175.767 175.510 0.053 0.000 1.088 25 N CA 0.089 53.177 53.050 0.064 0.000 0.940 25 N CB 0.702 39.203 38.487 0.022 0.000 1.180 25 N HN 0.574 nan 8.380 nan 0.000 0.505 26 E N 3.686 123.921 120.200 0.059 0.000 2.437 26 E HA 0.131 4.479 4.350 -0.004 0.000 0.189 26 E C 0.302 176.908 176.600 0.009 0.000 1.054 26 E CA -0.065 56.361 56.400 0.044 0.000 0.874 26 E CB 0.062 29.804 29.700 0.071 0.000 1.011 26 E HN 0.616 nan 8.360 nan 0.000 0.474 27 L N 0.710 121.930 121.223 -0.006 0.000 4.560 27 L HA -0.241 4.097 4.340 -0.004 0.000 0.415 27 L C 0.190 177.021 176.870 -0.066 0.000 1.123 27 L CA 0.845 55.668 54.840 -0.028 0.000 0.991 27 L CB -1.464 40.584 42.059 -0.018 0.000 2.127 27 L HN 0.303 nan 8.230 nan 0.000 0.765 28 D N -0.928 119.423 120.400 -0.081 0.000 2.479 28 D HA 0.132 4.769 4.640 -0.004 0.000 0.218 28 D C 1.172 177.331 176.300 -0.235 0.000 1.177 28 D CA -0.280 53.637 54.000 -0.139 0.000 0.830 28 D CB 0.265 41.022 40.800 -0.072 0.000 1.014 28 D HN 0.385 nan 8.370 nan 0.000 0.503 29 R N 0.118 120.491 120.500 -0.211 0.000 2.629 29 R HA 0.143 4.480 4.340 -0.004 0.000 0.408 29 R C -0.219 176.024 176.300 -0.096 0.000 1.057 29 R CA -0.531 55.471 56.100 -0.163 0.000 1.119 29 R CB -0.045 30.230 30.300 -0.042 0.000 1.403 29 R HN 0.147 nan 8.270 nan 0.000 0.576 30 H N -1.200 117.871 119.070 0.001 0.000 2.958 30 H HA -0.164 4.389 4.556 -0.004 0.000 0.274 30 H C -0.238 175.093 175.328 0.005 0.000 1.184 30 H CA 1.222 57.270 56.048 0.001 0.000 1.143 30 H CB -1.543 28.215 29.762 -0.006 0.000 1.297 30 H HN 0.203 nan 8.280 nan 0.000 0.356 31 S N 1.271 117.009 115.700 0.064 0.000 2.532 31 S HA 0.568 5.036 4.470 -0.004 0.000 0.301 31 S C -2.164 172.457 174.600 0.035 0.000 1.083 31 S CA -1.158 57.079 58.200 0.062 0.000 1.025 31 S CB 2.243 65.482 63.200 0.066 0.000 1.056 31 S HN 0.099 nan 8.310 nan 0.000 0.494 32 P HA 0.369 nan 4.420 nan 0.000 0.276 32 P C -1.438 175.898 177.300 0.061 0.000 1.252 32 P CA -0.578 62.553 63.100 0.050 0.000 0.802 32 P CB 0.420 32.118 31.700 -0.002 0.000 1.035 33 K N 1.444 121.883 120.400 0.064 0.000 2.339 33 K HA 0.425 4.743 4.320 -0.004 0.000 0.264 33 K C -0.713 175.934 176.600 0.077 0.000 0.986 33 K CA -0.414 55.910 56.287 0.062 0.000 0.866 33 K CB -0.384 32.142 32.500 0.044 0.000 1.103 33 K HN 0.319 nan 8.250 nan 0.000 0.441 34 I N 6.023 126.652 120.570 0.099 0.000 2.371 34 I HA 0.213 4.381 4.170 -0.004 0.000 0.290 34 I C -0.324 175.859 176.117 0.111 0.000 1.028 34 I CA -0.616 60.773 61.300 0.149 0.000 1.345 34 I CB 0.724 38.854 38.000 0.216 0.000 1.407 34 I HN 0.400 nan 8.210 nan 0.000 0.501 35 L N 6.886 128.177 121.223 0.113 0.000 2.283 35 L HA 0.360 4.698 4.340 -0.004 0.000 0.281 35 L C -0.069 176.850 176.870 0.083 0.000 1.033 35 L CA -0.707 54.178 54.840 0.075 0.000 0.848 35 L CB 0.688 42.778 42.059 0.052 0.000 1.226 35 L HN 0.425 nan 8.230 nan 0.000 0.429 36 K N 2.840 123.276 120.400 0.060 0.000 2.316 36 K HA 0.239 4.557 4.320 -0.004 0.000 0.289 36 K C 0.311 176.904 176.600 -0.012 0.000 1.070 36 K CA 0.189 56.501 56.287 0.041 0.000 0.928 36 K CB 0.420 32.933 32.500 0.022 0.000 1.039 36 K HN 0.427 nan 8.250 nan 0.000 0.480 37 N N 2.206 120.875 118.700 -0.052 0.000 2.166 37 N HA 0.082 4.819 4.740 -0.004 0.000 0.222 37 N C -0.608 174.682 175.510 -0.367 0.000 1.282 37 N CA -0.101 52.842 53.050 -0.178 0.000 0.890 37 N CB 0.608 39.011 38.487 -0.139 0.000 1.114 37 N HN 0.514 nan 8.380 nan 0.000 0.494 38 A N 1.153 123.845 122.820 -0.213 0.000 2.520 38 A HA 0.239 4.557 4.320 -0.004 0.000 0.245 38 A C -0.198 177.273 177.584 -0.188 0.000 1.072 38 A CA 0.074 51.983 52.037 -0.213 0.000 0.761 38 A CB -0.664 18.311 19.000 -0.042 0.000 1.004 38 A HN 0.198 nan 8.150 nan 0.000 0.499 39 F N 2.888 122.849 119.950 0.019 0.000 2.659 39 F HA 0.342 4.867 4.527 -0.004 0.000 0.360 39 F C 1.126 176.926 175.800 -0.000 0.000 1.218 39 F CA 0.368 58.373 58.000 0.008 0.000 1.317 39 F CB 0.146 39.151 39.000 0.009 0.000 1.697 39 F HN 0.503 nan 8.300 nan 0.000 0.637 40 S N 0.683 116.456 115.700 0.122 0.000 2.537 40 S HA 0.420 4.888 4.470 -0.004 0.000 0.270 40 S C 0.460 175.060 174.600 -0.000 0.000 1.142 40 S CA -0.757 57.474 58.200 0.050 0.000 0.870 40 S CB 1.090 64.307 63.200 0.028 0.000 1.112 40 S HN 0.420 nan 8.310 nan 0.000 0.466 41 L N 2.295 123.501 121.223 -0.029 0.000 2.291 41 L HA 0.100 4.437 4.340 -0.004 0.000 0.214 41 L C 0.929 177.718 176.870 -0.136 0.000 1.120 41 L CA 0.906 55.705 54.840 -0.068 0.000 0.799 41 L CB -0.291 41.732 42.059 -0.059 0.000 0.925 41 L HN 0.539 nan 8.230 nan 0.000 0.446 42 M N -1.814 117.689 119.600 -0.162 0.000 2.513 42 M HA 0.305 4.783 4.480 -0.004 0.000 0.291 42 M C -0.429 175.784 176.300 -0.146 0.000 1.190 42 M CA -0.727 54.421 55.300 -0.254 0.000 0.960 42 M CB 1.034 33.366 32.600 -0.445 0.000 1.517 42 M HN -0.306 nan 8.290 nan 0.000 0.499 43 F N 0.625 120.519 119.950 -0.093 0.000 2.563 43 F HA 0.443 4.968 4.527 -0.003 0.000 0.363 43 F C 0.958 176.737 175.800 -0.035 0.000 1.123 43 F CA 0.472 58.452 58.000 -0.035 0.000 1.307 43 F CB 0.010 39.000 39.000 -0.017 0.000 1.115 43 F HN 0.484 nan 8.300 nan 0.000 0.592 44 G N 2.062 110.979 108.800 0.195 0.000 2.645 44 G HA2 0.462 4.420 3.960 -0.004 0.000 0.292 44 G HA3 0.462 4.420 3.960 -0.004 0.000 0.292 44 G C -1.861 173.066 174.900 0.045 0.000 1.415 44 G CA -1.158 43.996 45.100 0.091 0.000 0.785 44 G HN 0.579 nan 8.290 nan 0.000 0.483 45 L N 0.808 122.042 121.223 0.019 0.000 2.525 45 L HA 0.410 4.747 4.340 -0.004 0.000 0.278 45 L C 1.550 178.412 176.870 -0.013 0.000 1.218 45 L CA 2.748 57.590 54.840 0.003 0.000 0.878 45 L CB 0.662 42.725 42.059 0.007 0.000 1.127 45 L HN 1.910 nan 8.230 nan 0.000 0.492 46 G N 2.240 111.034 108.800 -0.009 0.000 2.259 46 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.217 46 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.217 46 G C 0.002 174.903 174.900 0.003 0.000 1.001 46 G CA 0.043 45.126 45.100 -0.029 0.000 0.627 46 G HN 0.634 nan 8.290 nan 0.000 0.501 47 D N 1.124 121.554 120.400 0.049 0.000 2.308 47 D HA 0.603 5.240 4.640 -0.004 0.000 0.251 47 D C 0.538 176.907 176.300 0.114 0.000 1.127 47 D CA 0.358 54.432 54.000 0.123 0.000 0.876 47 D CB 1.367 42.335 40.800 0.281 0.000 1.176 47 D HN 0.369 nan 8.370 nan 0.000 0.446 48 L N 1.274 122.566 121.223 0.116 0.000 2.381 48 L HA 0.523 4.860 4.340 -0.004 0.000 0.268 48 L C -0.585 176.344 176.870 0.099 0.000 0.997 48 L CA -1.036 53.859 54.840 0.092 0.000 0.818 48 L CB 2.388 44.482 42.059 0.058 0.000 1.310 48 L HN 0.007 nan 8.230 nan 0.000 0.416 49 V N 2.804 122.756 119.914 0.063 0.000 2.380 49 V HA 0.267 4.385 4.120 -0.004 0.000 0.268 49 V C -2.324 173.798 176.094 0.046 0.000 1.008 49 V CA -1.397 60.921 62.300 0.031 0.000 0.823 49 V CB 1.215 32.991 31.823 -0.078 0.000 1.053 49 V HN 0.538 nan 8.190 nan 0.000 0.446 50 P HA 0.414 nan 4.420 nan 0.000 0.271 50 P C -0.787 176.559 177.300 0.076 0.000 1.216 50 P CA 0.126 63.236 63.100 0.017 0.000 0.776 50 P CB 0.521 32.204 31.700 -0.029 0.000 0.881 51 F N -1.549 118.305 119.950 -0.160 0.000 2.662 51 F HA 0.813 5.337 4.527 -0.004 0.000 0.312 51 F C -1.224 174.492 175.800 -0.139 0.000 1.113 51 F CA -0.932 56.969 58.000 -0.165 0.000 0.951 51 F CB 1.699 40.544 39.000 -0.257 0.000 1.344 51 F HN 0.296 nan 8.300 nan 0.000 0.462 52 T N 1.967 116.525 114.554 0.007 0.000 3.395 52 T HA 0.455 4.802 4.350 -0.004 0.000 0.330 52 T C -1.889 172.851 174.700 0.066 0.000 1.076 52 T CA -0.582 61.484 62.100 -0.056 0.000 1.070 52 T CB 0.719 69.519 68.868 -0.113 0.000 1.119 52 T HN 0.825 nan 8.240 nan 0.000 0.462 53 N N 2.912 121.668 118.700 0.093 0.000 2.545 53 N HA 0.517 5.254 4.740 -0.004 0.000 0.289 53 N C -0.784 174.750 175.510 0.040 0.000 1.279 53 N CA -0.822 52.279 53.050 0.085 0.000 0.824 53 N CB 1.704 40.271 38.487 0.134 0.000 1.395 53 N HN 0.565 nan 8.380 nan 0.000 0.526 54 K N 0.482 120.909 120.400 0.045 0.000 2.185 54 K HA 0.384 4.702 4.320 -0.004 0.000 0.271 54 K C -0.772 175.812 176.600 -0.027 0.000 1.013 54 K CA -0.485 55.782 56.287 -0.034 0.000 0.943 54 K CB 0.800 33.272 32.500 -0.047 0.000 0.998 54 K HN 0.197 nan 8.250 nan 0.000 0.468 55 L N 3.139 124.260 121.223 -0.170 0.000 2.362 55 L HA 0.419 4.757 4.340 -0.004 0.000 0.275 55 L C -1.523 175.199 176.870 -0.246 0.000 0.998 55 L CA -0.420 54.369 54.840 -0.085 0.000 0.820 55 L CB 0.959 42.941 42.059 -0.129 0.000 1.270 55 L HN 0.492 nan 8.230 nan 0.000 0.415 56 Y N 0.465 120.862 120.300 0.161 0.000 2.562 56 Y HA 0.581 5.129 4.550 -0.004 0.000 0.343 56 Y C 0.662 176.707 175.900 0.242 0.000 1.025 56 Y CA -0.814 57.389 58.100 0.172 0.000 1.082 56 Y CB 1.715 40.273 38.460 0.164 0.000 1.264 56 Y HN 0.666 nan 8.280 nan 0.000 0.478 57 T N -1.952 112.839 114.554 0.395 0.000 2.855 57 T HA 0.137 4.485 4.350 -0.004 0.000 0.314 57 T C 1.400 176.357 174.700 0.428 0.000 1.077 57 T CA -0.014 62.295 62.100 0.347 0.000 1.095 57 T CB 0.850 69.877 68.868 0.265 0.000 0.987 57 T HN 0.921 nan 8.240 nan 0.000 0.546 58 G N 1.162 110.191 108.800 0.381 0.000 2.462 58 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.220 58 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.220 58 G C 1.075 176.254 174.900 0.466 0.000 1.121 58 G CA 0.821 46.207 45.100 0.477 0.000 0.758 58 G HN 0.950 nan 8.290 nan 0.000 0.559 59 D N -0.064 120.511 120.400 0.292 0.000 2.349 59 D HA 0.067 4.705 4.640 -0.004 0.000 0.224 59 D C 1.574 177.955 176.300 0.135 0.000 1.029 59 D CA -0.279 53.838 54.000 0.194 0.000 0.879 59 D CB -0.274 40.605 40.800 0.133 0.000 0.906 59 D HN 0.335 nan 8.370 nan 0.000 0.528 60 L N -1.565 119.760 121.223 0.170 0.000 4.884 60 L HA -0.323 4.015 4.340 -0.004 0.000 0.430 60 L C 1.594 178.490 176.870 0.043 0.000 1.087 60 L CA 1.107 55.971 54.840 0.041 0.000 1.033 60 L CB -1.376 40.590 42.059 -0.154 0.000 2.030 60 L HN 0.069 nan 8.230 nan 0.000 0.762 61 K N 0.042 120.500 120.400 0.097 0.000 2.167 61 K HA 0.069 4.386 4.320 -0.004 0.000 0.203 61 K C 0.418 177.087 176.600 0.115 0.000 1.052 61 K CA 0.944 57.281 56.287 0.082 0.000 0.956 61 K CB 0.186 32.733 32.500 0.079 0.000 0.735 61 K HN 0.267 nan 8.250 nan 0.000 0.451 62 K N 0.833 121.340 120.400 0.180 0.000 2.468 62 K HA 0.252 4.570 4.320 -0.004 0.000 0.252 62 K C -1.062 175.691 176.600 0.254 0.000 0.932 62 K CA -1.059 55.336 56.287 0.180 0.000 0.794 62 K CB 2.281 34.871 32.500 0.149 0.000 1.241 62 K HN -0.203 nan 8.250 nan 0.000 0.428 63 R N 1.886 122.471 120.500 0.141 0.000 2.458 63 R HA -0.004 4.334 4.340 -0.004 0.000 0.303 63 R C 0.700 176.968 176.300 -0.054 0.000 1.013 63 R CA 0.204 56.214 56.100 -0.151 0.000 1.026 63 R CB 0.152 30.230 30.300 -0.369 0.000 0.948 63 R HN 0.613 nan 8.270 nan 0.000 0.417 64 V N 1.968 121.861 119.914 -0.035 0.000 2.672 64 V HA 0.558 4.676 4.120 -0.004 0.000 0.242 64 V C 0.842 176.987 176.094 0.086 0.000 1.059 64 V CA 1.363 63.721 62.300 0.097 0.000 1.081 64 V CB -0.219 31.694 31.823 0.150 0.000 0.752 64 V HN 0.795 nan 8.190 nan 0.000 0.472 65 G N 1.040 109.820 108.800 -0.034 0.000 2.586 65 G HA2 0.432 4.390 3.960 -0.004 0.000 0.105 65 G HA3 0.432 4.390 3.960 -0.004 0.000 0.105 65 G C -1.218 173.653 174.900 -0.049 0.000 1.129 65 G CA -0.189 44.918 45.100 0.011 0.000 1.127 65 G HN 1.145 nan 8.290 nan 0.000 0.532 66 I N -1.372 119.184 120.570 -0.022 0.000 3.102 66 I HA 0.793 4.961 4.170 -0.004 0.000 0.310 66 I C -0.160 175.943 176.117 -0.024 0.000 1.246 66 I CA -0.821 60.465 61.300 -0.023 0.000 0.979 66 I CB 2.145 40.133 38.000 -0.020 0.000 1.267 66 I HN 0.740 nan 8.210 nan 0.000 0.451 67 T N 0.732 115.239 114.554 -0.079 0.000 2.934 67 T HA 0.894 5.241 4.350 -0.004 0.000 0.283 67 T C -0.285 174.330 174.700 -0.142 0.000 1.005 67 T CA -0.474 61.521 62.100 -0.176 0.000 1.041 67 T CB 1.692 70.446 68.868 -0.189 0.000 1.042 67 T HN 1.321 nan 8.240 nan 0.000 0.505 68 A N 0.478 123.175 122.820 -0.205 0.000 2.513 68 A HA 0.917 5.234 4.320 -0.004 0.000 0.296 68 A C 0.074 177.384 177.584 -0.457 0.000 1.052 68 A CA -0.121 51.715 52.037 -0.335 0.000 0.714 68 A CB 1.180 20.130 19.000 -0.083 0.000 1.279 68 A HN 1.841 nan 8.150 nan 0.000 0.397 69 G N -0.366 107.942 108.800 -0.819 0.000 2.452 69 G HA2 0.583 4.541 3.960 -0.004 0.000 0.224 69 G HA3 0.583 4.541 3.960 -0.004 0.000 0.224 69 G C -2.258 172.324 174.900 -0.530 0.000 1.208 69 G CA 0.149 44.944 45.100 -0.509 0.000 0.946 69 G HN 1.885 nan 8.290 nan 0.000 0.481 70 L N -0.050 121.077 121.223 -0.161 0.000 2.438 70 L HA 0.781 5.119 4.340 -0.004 0.000 0.270 70 L C -0.777 176.155 176.870 0.102 0.000 0.972 70 L CA -0.553 54.293 54.840 0.010 0.000 0.831 70 L CB 1.702 43.766 42.059 0.007 0.000 1.273 70 L HN 0.740 nan 8.230 nan 0.000 0.405 71 C N 4.257 123.569 119.300 0.021 0.000 2.295 71 C HA 0.686 5.144 4.460 -0.004 0.000 0.331 71 C C 0.021 175.049 174.990 0.064 0.000 1.280 71 C CA -0.778 58.149 59.018 -0.152 0.000 1.746 71 C CB 0.871 28.123 27.740 -0.813 0.000 2.328 71 C HN 0.546 nan 8.230 nan 0.000 0.521 72 V N 5.531 125.541 119.914 0.159 0.000 2.347 72 V HA 0.226 4.344 4.120 -0.004 0.000 0.280 72 V C 0.172 176.379 176.094 0.187 0.000 1.021 72 V CA -0.348 62.043 62.300 0.152 0.000 0.847 72 V CB 1.366 33.249 31.823 0.100 0.000 0.990 72 V HN 0.710 nan 8.190 nan 0.000 0.444 73 V N 6.709 126.677 119.914 0.090 0.000 2.529 73 V HA 0.080 4.197 4.120 -0.004 0.000 0.292 73 V C 1.115 177.147 176.094 -0.103 0.000 1.028 73 V CA 0.306 62.480 62.300 -0.209 0.000 1.074 73 V CB 0.820 32.481 31.823 -0.270 0.000 0.958 73 V HN 0.667 nan 8.190 nan 0.000 0.481 74 I N 2.928 123.420 120.570 -0.130 0.000 2.729 74 I HA 0.213 4.380 4.170 -0.004 0.000 0.256 74 I C 0.937 177.031 176.117 -0.038 0.000 1.115 74 I CA 0.957 62.231 61.300 -0.043 0.000 1.446 74 I CB -0.244 37.753 38.000 -0.005 0.000 1.176 74 I HN 0.903 nan 8.210 nan 0.000 0.446 75 E N -0.064 120.095 120.200 -0.068 0.000 2.388 75 E HA 0.170 4.518 4.350 -0.004 0.000 0.281 75 E C -1.158 175.442 176.600 0.000 0.000 1.046 75 E CA -0.685 55.708 56.400 -0.011 0.000 0.825 75 E CB 1.387 31.090 29.700 0.005 0.000 1.243 75 E HN 0.075 nan 8.360 nan 0.000 0.438 76 H N 0.897 119.955 119.070 -0.020 0.000 2.652 76 H HA 0.370 4.924 4.556 -0.004 0.000 0.349 76 H C -0.772 174.551 175.328 -0.009 0.000 1.099 76 H CA 0.064 56.114 56.048 0.005 0.000 1.417 76 H CB 1.173 30.957 29.762 0.036 0.000 1.457 76 H HN 0.283 nan 8.280 nan 0.000 0.568 77 V N 8.940 128.449 119.914 -0.675 0.000 2.266 77 V HA 0.155 4.273 4.120 -0.004 0.000 0.266 77 V C -1.809 173.904 176.094 -0.635 0.000 1.036 77 V CA -1.184 60.814 62.300 -0.502 0.000 0.828 77 V CB 0.876 32.480 31.823 -0.365 0.000 1.081 77 V HN 0.811 nan 8.190 nan 0.000 0.449 78 P HA -0.201 nan 4.420 nan 0.000 0.216 78 P C 1.624 178.818 177.300 -0.177 0.000 1.153 78 P CA 1.308 64.273 63.100 -0.224 0.000 0.858 78 P CB 0.290 31.969 31.700 -0.035 0.000 0.789 79 E N -0.235 119.844 120.200 -0.201 0.000 2.347 79 E HA -0.134 4.213 4.350 -0.004 0.000 0.196 79 E C 1.052 177.514 176.600 -0.230 0.000 1.008 79 E CA 1.098 57.396 56.400 -0.170 0.000 0.852 79 E CB -0.488 29.128 29.700 -0.141 0.000 0.783 79 E HN 0.199 nan 8.360 nan 0.000 0.505 80 K N 0.870 121.044 120.400 -0.376 0.000 2.358 80 K HA 0.124 4.442 4.320 -0.004 0.000 0.200 80 K C -0.156 176.254 176.600 -0.316 0.000 1.030 80 K CA -0.190 55.810 56.287 -0.478 0.000 1.097 80 K CB 0.506 32.310 32.500 -1.159 0.000 0.862 80 K HN -0.046 nan 8.250 nan 0.000 0.534 81 K N 0.568 120.835 120.400 -0.221 0.000 3.156 81 K HA -0.206 4.112 4.320 -0.004 0.000 0.266 81 K C 0.308 176.876 176.600 -0.052 0.000 0.966 81 K CA 0.849 57.086 56.287 -0.084 0.000 0.719 81 K CB -1.407 31.075 32.500 -0.030 0.000 1.333 81 K HN 0.537 nan 8.250 nan 0.000 0.468 82 G N -0.908 107.824 108.800 -0.113 0.000 2.650 82 G HA2 0.611 4.569 3.960 -0.004 0.000 0.310 82 G HA3 0.611 4.569 3.960 -0.004 0.000 0.310 82 G C -1.680 173.270 174.900 0.083 0.000 1.270 82 G CA -0.888 44.256 45.100 0.072 0.000 0.810 82 G HN 0.004 nan 8.290 nan 0.000 0.493 83 E N -0.074 120.246 120.200 0.201 0.000 2.317 83 E HA 0.441 4.788 4.350 -0.004 0.000 0.270 83 E C -0.960 175.644 176.600 0.007 0.000 0.885 83 E CA -0.949 55.458 56.400 0.013 0.000 0.760 83 E CB 2.905 32.433 29.700 -0.287 0.000 1.227 83 E HN 0.577 nan 8.360 nan 0.000 0.434 84 R N 2.235 122.687 120.500 -0.080 0.000 2.255 84 R HA 0.424 4.762 4.340 -0.004 0.000 0.326 84 R C -1.106 175.060 176.300 -0.223 0.000 0.986 84 R CA -0.293 55.782 56.100 -0.040 0.000 0.847 84 R CB 0.314 30.637 30.300 0.039 0.000 1.111 84 R HN 0.307 nan 8.270 nan 0.000 0.452 85 F N 1.631 121.601 119.950 0.034 0.000 2.440 85 F HA 0.299 4.823 4.527 -0.004 0.000 0.328 85 F C 0.313 176.142 175.800 0.049 0.000 1.070 85 F CA -0.782 57.213 58.000 -0.009 0.000 1.011 85 F CB 1.536 40.470 39.000 -0.109 0.000 1.226 85 F HN 0.463 nan 8.300 nan 0.000 0.491 86 E N 1.365 121.712 120.200 0.245 0.000 2.145 86 E HA 0.664 5.012 4.350 -0.004 0.000 0.270 86 E C -1.448 175.265 176.600 0.188 0.000 0.906 86 E CA -0.521 55.997 56.400 0.196 0.000 0.761 86 E CB 1.268 31.051 29.700 0.138 0.000 1.116 86 E HN 0.675 nan 8.360 nan 0.000 0.408 87 A N 3.505 126.463 122.820 0.230 0.000 2.350 87 A HA 0.733 5.051 4.320 -0.004 0.000 0.324 87 A C -0.786 177.015 177.584 0.362 0.000 1.118 87 A CA -0.683 51.514 52.037 0.267 0.000 0.783 87 A CB 1.632 20.822 19.000 0.317 0.000 1.236 87 A HN 0.568 nan 8.150 nan 0.000 0.457 88 T N 2.850 117.623 114.554 0.365 0.000 2.930 88 T HA 0.610 4.958 4.350 -0.004 0.000 0.313 88 T C -1.244 173.678 174.700 0.372 0.000 1.019 88 T CA -0.103 62.173 62.100 0.294 0.000 1.004 88 T CB 0.124 69.090 68.868 0.162 0.000 0.987 88 T HN 0.830 nan 8.240 nan 0.000 0.456 89 Y N -0.352 119.999 120.300 0.085 0.000 2.689 89 Y HA 0.830 5.379 4.550 -0.003 0.000 0.333 89 Y C -0.926 174.985 175.900 0.019 0.000 1.208 89 Y CA -1.386 56.708 58.100 -0.010 0.000 1.055 89 Y CB 0.696 39.117 38.460 -0.066 0.000 1.304 89 Y HN 0.350 nan 8.280 nan 0.000 0.455 90 S N 0.766 116.467 115.700 0.001 0.000 2.607 90 S HA 0.733 5.201 4.470 -0.004 0.000 0.303 90 S C -1.648 172.739 174.600 -0.354 0.000 1.086 90 S CA -0.668 57.449 58.200 -0.139 0.000 0.995 90 S CB 1.000 64.015 63.200 -0.308 0.000 1.084 90 S HN 0.481 nan 8.310 nan 0.000 0.507 91 F N 1.815 121.523 119.950 -0.403 0.000 2.427 91 F HA 0.445 4.971 4.527 -0.002 0.000 0.348 91 F C -0.815 174.673 175.800 -0.519 0.000 1.125 91 F CA -0.617 57.158 58.000 -0.375 0.000 0.989 91 F CB 0.890 39.719 39.000 -0.285 0.000 1.165 91 F HN 0.471 nan 8.300 nan 0.000 0.442 92 Y N 3.220 123.463 120.300 -0.095 0.000 2.331 92 Y HA 0.389 4.937 4.550 -0.003 0.000 0.338 92 Y C -0.443 175.406 175.900 -0.085 0.000 0.992 92 Y CA -0.824 57.290 58.100 0.023 0.000 1.121 92 Y CB 0.875 39.330 38.460 -0.009 0.000 1.184 92 Y HN 0.467 nan 8.280 nan 0.000 0.469 93 F N 2.345 122.470 119.950 0.291 0.000 2.664 93 F HA 0.416 4.942 4.527 -0.003 0.000 0.322 93 F C 1.177 177.165 175.800 0.312 0.000 1.324 93 F CA -0.336 57.856 58.000 0.320 0.000 1.154 93 F CB 0.212 39.458 39.000 0.410 0.000 1.236 93 F HN 0.848 nan 8.300 nan 0.000 0.532 94 G N 0.888 109.887 108.800 0.332 0.000 2.634 94 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.309 94 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.309 94 G C 0.883 175.866 174.900 0.138 0.000 1.265 94 G CA 0.715 45.920 45.100 0.176 0.000 0.998 94 G HN 0.352 nan 8.290 nan 0.000 0.551 95 D N -0.105 120.284 120.400 -0.017 0.000 2.348 95 D HA 0.040 4.678 4.640 -0.004 0.000 0.216 95 D C 2.063 178.339 176.300 -0.040 0.000 0.970 95 D CA 1.083 55.042 54.000 -0.068 0.000 0.889 95 D CB -0.139 40.558 40.800 -0.172 0.000 0.912 95 D HN 0.467 nan 8.370 nan 0.000 0.524 96 Y N 0.641 121.027 120.300 0.144 0.000 2.293 96 Y HA 0.138 4.687 4.550 -0.003 0.000 0.291 96 Y C 2.003 177.972 175.900 0.116 0.000 1.137 96 Y CA 0.840 58.984 58.100 0.073 0.000 1.202 96 Y CB -0.135 38.355 38.460 0.050 0.000 0.990 96 Y HN 0.033 nan 8.280 nan 0.000 0.537 97 G N -1.069 107.991 108.800 0.435 0.000 2.265 97 G HA2 0.050 4.007 3.960 -0.004 0.000 0.246 97 G HA3 0.050 4.007 3.960 -0.004 0.000 0.246 97 G C -1.298 173.936 174.900 0.556 0.000 1.299 97 G CA -0.468 44.895 45.100 0.437 0.000 1.117 97 G HN 0.535 nan 8.290 nan 0.000 0.485 98 H N -0.866 118.379 119.070 0.292 0.000 3.012 98 H HA 0.750 5.305 4.556 -0.003 0.000 0.367 98 H C -1.645 173.529 175.328 -0.256 0.000 1.211 98 H CA -0.903 55.124 56.048 -0.034 0.000 1.139 98 H CB 1.495 31.061 29.762 -0.327 0.000 1.838 98 H HN 0.639 nan 8.280 nan 0.000 0.550 99 L N 1.651 122.621 121.223 -0.421 0.000 2.334 99 L HA 0.467 4.805 4.340 -0.004 0.000 0.273 99 L C -0.030 176.808 176.870 -0.055 0.000 1.013 99 L CA -0.771 53.794 54.840 -0.458 0.000 0.816 99 L CB 2.085 43.665 42.059 -0.798 0.000 1.278 99 L HN 0.577 nan 8.230 nan 0.000 0.431 100 S N 1.260 116.942 115.700 -0.030 0.000 2.503 100 S HA 0.785 5.253 4.470 -0.004 0.000 0.301 100 S C -0.665 173.962 174.600 0.044 0.000 1.087 100 S CA -0.663 57.583 58.200 0.076 0.000 1.042 100 S CB 2.198 65.475 63.200 0.129 0.000 1.043 100 S HN 0.452 nan 8.310 nan 0.000 0.489 101 V N 1.019 120.949 119.914 0.027 0.000 3.130 101 V HA 0.815 4.932 4.120 -0.004 0.000 0.310 101 V C -1.472 174.649 176.094 0.045 0.000 1.158 101 V CA -0.735 61.569 62.300 0.007 0.000 1.029 101 V CB 2.012 33.793 31.823 -0.070 0.000 1.057 101 V HN 0.854 nan 8.190 nan 0.000 0.436 102 Q N 0.383 120.236 119.800 0.088 0.000 2.331 102 Q HA 0.658 4.996 4.340 -0.004 0.000 0.249 102 Q C -0.514 175.575 176.000 0.148 0.000 0.913 102 Q CA 0.362 56.245 55.803 0.132 0.000 0.874 102 Q CB 1.625 30.425 28.738 0.105 0.000 1.384 102 Q HN 1.787 nan 8.270 nan 0.000 0.427 103 G N 2.764 111.680 108.800 0.194 0.000 2.367 103 G HA2 0.263 4.221 3.960 -0.004 0.000 0.272 103 G HA3 0.263 4.221 3.960 -0.004 0.000 0.272 103 G C -3.253 171.780 174.900 0.222 0.000 1.271 103 G CA -0.660 44.550 45.100 0.183 0.000 0.893 103 G HN 0.381 nan 8.290 nan 0.000 0.485 104 P HA 0.384 nan 4.420 nan 0.000 0.284 104 P C -1.774 175.675 177.300 0.250 0.000 1.253 104 P CA -0.096 63.121 63.100 0.195 0.000 0.800 104 P CB 1.312 33.087 31.700 0.125 0.000 0.961 105 Y N 3.526 123.891 120.300 0.109 0.000 2.402 105 Y HA 0.398 4.945 4.550 -0.004 0.000 0.325 105 Y C -1.003 174.935 175.900 0.063 0.000 1.009 105 Y CA -0.838 57.309 58.100 0.079 0.000 1.278 105 Y CB 0.884 39.388 38.460 0.074 0.000 1.105 105 Y HN 0.146 nan 8.280 nan 0.000 0.476 106 L N 5.979 127.154 121.223 -0.079 0.000 2.272 106 L HA 0.268 4.606 4.340 -0.004 0.000 0.289 106 L C 1.331 177.955 176.870 -0.410 0.000 1.032 106 L CA -0.392 54.243 54.840 -0.341 0.000 0.810 106 L CB 1.773 43.415 42.059 -0.695 0.000 1.205 106 L HN 0.772 nan 8.230 nan 0.000 0.422 107 T N -1.243 113.194 114.554 -0.195 0.000 2.977 107 T HA -0.196 4.152 4.350 -0.004 0.000 0.271 107 T C 1.179 175.737 174.700 -0.237 0.000 1.105 107 T CA 1.272 63.308 62.100 -0.107 0.000 1.116 107 T CB -0.345 68.473 68.868 -0.084 0.000 0.878 107 T HN 0.684 nan 8.240 nan 0.000 0.509 108 Y N 1.065 121.287 120.300 -0.131 0.000 2.481 108 Y HA 0.552 5.100 4.550 -0.004 0.000 0.247 108 Y C 0.283 176.131 175.900 -0.087 0.000 1.151 108 Y CA -1.029 56.994 58.100 -0.128 0.000 1.238 108 Y CB 0.128 38.516 38.460 -0.120 0.000 1.179 108 Y HN 0.538 nan 8.280 nan 0.000 0.524 109 E N -0.724 119.286 120.200 -0.316 0.000 2.401 109 E HA 0.228 4.575 4.350 -0.004 0.000 0.280 109 E C -1.713 174.748 176.600 -0.233 0.000 1.039 109 E CA -1.043 55.256 56.400 -0.169 0.000 0.814 109 E CB 0.919 30.600 29.700 -0.030 0.000 1.275 109 E HN -0.072 nan 8.360 nan 0.000 0.448 110 D N 1.089 121.393 120.400 -0.160 0.000 2.378 110 D HA 0.321 4.959 4.640 -0.004 0.000 0.238 110 D C -0.164 176.034 176.300 -0.171 0.000 1.180 110 D CA 0.420 54.301 54.000 -0.197 0.000 0.895 110 D CB 1.075 41.774 40.800 -0.169 0.000 1.192 110 D HN 0.546 nan 8.370 nan 0.000 0.438 111 S N -0.639 114.930 115.700 -0.218 0.000 2.638 111 S HA 0.716 5.184 4.470 -0.004 0.000 0.274 111 S C -1.165 173.308 174.600 -0.212 0.000 1.157 111 S CA -1.000 57.135 58.200 -0.109 0.000 0.826 111 S CB 0.984 64.146 63.200 -0.062 0.000 1.139 111 S HN 0.249 nan 8.310 nan 0.000 0.474 112 F N 0.433 120.371 119.950 -0.019 0.000 2.495 112 F HA 0.714 5.240 4.527 -0.000 0.000 0.327 112 F C -0.524 175.290 175.800 0.022 0.000 1.103 112 F CA -0.677 57.321 58.000 -0.004 0.000 0.949 112 F CB 1.608 40.606 39.000 -0.003 0.000 1.142 112 F HN 0.430 nan 8.300 nan 0.000 0.457 113 L N 2.434 123.765 121.223 0.180 0.000 2.313 113 L HA 0.788 5.126 4.340 -0.004 0.000 0.268 113 L C -0.138 176.811 176.870 0.132 0.000 1.010 113 L CA -0.905 54.023 54.840 0.147 0.000 0.814 113 L CB 1.583 43.719 42.059 0.128 0.000 1.304 113 L HN 0.648 nan 8.230 nan 0.000 0.441 114 A N 1.736 124.625 122.820 0.115 0.000 2.366 114 A HA 0.590 4.908 4.320 -0.004 0.000 0.272 114 A C -0.239 177.397 177.584 0.087 0.000 1.135 114 A CA -0.223 51.875 52.037 0.102 0.000 0.804 114 A CB -0.268 18.788 19.000 0.093 0.000 1.064 114 A HN 0.609 nan 8.150 nan 0.000 0.499 115 I N 3.226 123.855 120.570 0.098 0.000 2.322 115 I HA 0.087 4.255 4.170 -0.004 0.000 0.292 115 I C 1.608 177.777 176.117 0.086 0.000 1.060 115 I CA 0.054 61.406 61.300 0.087 0.000 1.309 115 I CB 1.234 39.293 38.000 0.099 0.000 1.415 115 I HN 0.900 nan 8.210 nan 0.000 0.492 116 T N 1.584 116.177 114.554 0.065 0.000 3.067 116 T HA 0.352 4.699 4.350 -0.004 0.000 0.261 116 T C 0.811 175.543 174.700 0.053 0.000 1.110 116 T CA 0.326 62.464 62.100 0.064 0.000 1.113 116 T CB 0.252 69.158 68.868 0.064 0.000 0.917 116 T HN 0.792 nan 8.240 nan 0.000 0.499 117 G N -1.296 107.521 108.800 0.028 0.000 2.341 117 G HA2 0.502 4.459 3.960 -0.004 0.000 0.293 117 G HA3 0.502 4.459 3.960 -0.004 0.000 0.293 117 G C -0.839 174.000 174.900 -0.102 0.000 1.298 117 G CA -0.385 44.715 45.100 -0.000 0.000 0.868 117 G HN 0.767 nan 8.290 nan 0.000 0.540 118 G N -1.682 107.034 108.800 -0.140 0.000 2.649 118 G HA2 1.032 4.990 3.960 -0.004 0.000 0.290 118 G HA3 1.032 4.990 3.960 -0.004 0.000 0.290 118 G C -0.814 173.939 174.900 -0.246 0.000 1.426 118 G CA 0.484 45.404 45.100 -0.299 0.000 0.794 118 G HN 2.089 nan 8.290 nan 0.000 0.483 119 A N -1.445 121.204 122.820 -0.285 0.000 2.527 119 A HA 1.074 5.391 4.320 -0.004 0.000 0.293 119 A C 0.745 178.370 177.584 0.068 0.000 1.117 119 A CA 0.498 52.514 52.037 -0.034 0.000 0.723 119 A CB 1.182 20.244 19.000 0.103 0.000 1.313 119 A HN 2.762 nan 8.150 nan 0.000 0.411 120 G N -0.037 108.800 108.800 0.062 0.000 2.531 120 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.274 120 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.274 120 G C 1.122 175.979 174.900 -0.072 0.000 1.159 120 G CA 1.152 46.273 45.100 0.036 0.000 0.969 120 G HN 2.189 nan 8.290 nan 0.000 0.554 121 I N -1.922 118.526 120.570 -0.204 0.000 2.700 121 I HA 0.196 4.364 4.170 -0.004 0.000 0.261 121 I C 2.090 177.860 176.117 -0.579 0.000 1.219 121 I CA 1.946 62.987 61.300 -0.432 0.000 1.463 121 I CB -0.343 37.291 38.000 -0.608 0.000 1.092 121 I HN 0.221 nan 8.210 nan 0.000 0.452 122 F N 1.432 121.274 119.950 -0.180 0.000 2.693 122 F HA 0.291 4.814 4.527 -0.005 0.000 0.303 122 F C 1.224 176.921 175.800 -0.172 0.000 1.097 122 F CA -0.498 57.365 58.000 -0.228 0.000 1.330 122 F CB -0.484 38.318 39.000 -0.329 0.000 1.067 122 F HN 0.042 nan 8.300 nan 0.000 0.565 123 E N 1.388 121.585 120.200 -0.005 0.000 2.652 123 E HA 0.046 4.394 4.350 -0.004 0.000 0.255 123 E C 1.307 177.912 176.600 0.009 0.000 0.952 123 E CA 1.169 57.566 56.400 -0.005 0.000 0.947 123 E CB 0.348 30.041 29.700 -0.011 0.000 0.912 123 E HN 0.622 nan 8.360 nan 0.000 0.489 124 G N 2.870 111.687 108.800 0.029 0.000 2.159 124 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.256 124 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.256 124 G C 0.386 175.364 174.900 0.131 0.000 0.977 124 G CA 0.310 45.451 45.100 0.069 0.000 0.652 124 G HN 0.887 nan 8.290 nan 0.000 0.531 125 A N -0.183 122.687 122.820 0.082 0.000 2.462 125 A HA 0.705 5.022 4.320 -0.004 0.000 0.243 125 A C 0.007 177.691 177.584 0.167 0.000 1.076 125 A CA 0.956 53.032 52.037 0.065 0.000 0.773 125 A CB 0.156 19.155 19.000 -0.001 0.000 1.010 125 A HN 1.936 nan 8.150 nan 0.000 0.493 126 Y N -1.052 119.250 120.300 0.005 0.000 2.705 126 Y HA 0.768 5.313 4.550 -0.008 0.000 0.332 126 Y C 0.259 176.184 175.900 0.042 0.000 1.221 126 Y CA -0.546 57.565 58.100 0.018 0.000 1.059 126 Y CB 0.455 38.923 38.460 0.013 0.000 1.298 126 Y HN 1.957 nan 8.280 nan 0.000 0.459 127 G N 0.773 109.679 108.800 0.178 0.000 2.306 127 G HA2 0.316 4.273 3.960 -0.004 0.000 0.262 127 G HA3 0.316 4.273 3.960 -0.004 0.000 0.262 127 G C -1.917 173.066 174.900 0.137 0.000 1.263 127 G CA -0.403 44.755 45.100 0.096 0.000 1.088 127 G HN 1.259 nan 8.290 nan 0.000 0.489 128 Q N -1.531 118.366 119.800 0.162 0.000 2.458 128 Q HA 0.793 5.131 4.340 -0.004 0.000 0.282 128 Q C -1.567 174.592 176.000 0.263 0.000 1.106 128 Q CA -1.131 54.797 55.803 0.208 0.000 0.814 128 Q CB 2.839 31.706 28.738 0.216 0.000 1.425 128 Q HN 1.589 nan 8.270 nan 0.000 0.437 129 V N 1.105 121.105 119.914 0.143 0.000 2.531 129 V HA 0.422 4.540 4.120 -0.004 0.000 0.301 129 V C -1.129 174.848 176.094 -0.195 0.000 1.034 129 V CA -0.726 61.462 62.300 -0.187 0.000 0.865 129 V CB 1.806 33.127 31.823 -0.836 0.000 0.995 129 V HN 0.840 nan 8.190 nan 0.000 0.424 130 K N 6.371 126.561 120.400 -0.349 0.000 2.312 130 K HA 0.421 4.739 4.320 -0.004 0.000 0.287 130 K C -0.823 175.441 176.600 -0.560 0.000 1.062 130 K CA -0.443 55.398 56.287 -0.743 0.000 0.934 130 K CB 0.949 33.044 32.500 -0.675 0.000 1.027 130 K HN 0.778 nan 8.250 nan 0.000 0.478 131 L N 5.203 126.107 121.223 -0.532 0.000 2.265 131 L HA 0.254 4.591 4.340 -0.004 0.000 0.289 131 L C -0.948 175.618 176.870 -0.506 0.000 1.033 131 L CA -0.396 54.088 54.840 -0.593 0.000 0.814 131 L CB 0.994 42.809 42.059 -0.408 0.000 1.203 131 L HN 0.715 nan 8.230 nan 0.000 0.423 132 Q N 4.149 123.662 119.800 -0.479 0.000 2.347 132 Q HA 0.242 4.580 4.340 -0.004 0.000 0.262 132 Q C -0.961 174.896 176.000 -0.237 0.000 0.980 132 Q CA -0.634 55.011 55.803 -0.263 0.000 0.867 132 Q CB 2.010 30.702 28.738 -0.077 0.000 1.242 132 Q HN 0.527 nan 8.270 nan 0.000 0.453 133 Q N 2.313 121.989 119.800 -0.206 0.000 2.409 133 Q HA 0.016 4.354 4.340 -0.004 0.000 0.240 133 Q C 0.235 176.207 176.000 -0.045 0.000 1.226 133 Q CA 0.061 55.779 55.803 -0.142 0.000 0.895 133 Q CB 0.351 29.006 28.738 -0.139 0.000 1.491 133 Q HN 0.599 nan 8.270 nan 0.000 0.509 134 L N 2.915 124.134 121.223 -0.006 0.000 2.071 134 L HA 0.159 4.497 4.340 -0.004 0.000 0.201 134 L C -0.127 176.774 176.870 0.052 0.000 1.076 134 L CA 1.113 55.974 54.840 0.034 0.000 0.755 134 L CB 0.631 42.740 42.059 0.084 0.000 0.915 134 L HN 0.333 nan 8.230 nan 0.000 0.445 135 V N -0.623 119.333 119.914 0.071 0.000 2.569 135 V HA 0.194 4.312 4.120 -0.004 0.000 0.301 135 V C -1.149 175.012 176.094 0.111 0.000 1.044 135 V CA -0.965 61.386 62.300 0.086 0.000 0.874 135 V CB 1.310 33.169 31.823 0.061 0.000 1.002 135 V HN 0.124 nan 8.190 nan 0.000 0.424 136 Y N 8.598 128.915 120.300 0.027 0.000 2.402 136 Y HA 0.493 5.041 4.550 -0.004 0.000 0.333 136 Y C -1.285 174.648 175.900 0.054 0.000 1.076 136 Y CA -1.830 56.295 58.100 0.041 0.000 1.299 136 Y CB 1.490 39.986 38.460 0.060 0.000 1.197 136 Y HN 0.533 nan 8.280 nan 0.000 0.517 137 P HA 0.101 nan 4.420 nan 0.000 0.254 137 P C 0.379 177.602 177.300 -0.129 0.000 1.620 137 P CA 0.246 63.123 63.100 -0.371 0.000 1.050 137 P CB -0.026 31.329 31.700 -0.576 0.000 1.539 138 T N -3.268 111.248 114.554 -0.063 0.000 3.037 138 T HA 0.204 4.552 4.350 -0.004 0.000 0.252 138 T C 0.637 175.373 174.700 0.060 0.000 1.073 138 T CA 0.203 62.298 62.100 -0.007 0.000 1.091 138 T CB 0.079 68.941 68.868 -0.011 0.000 0.935 138 T HN 0.063 nan 8.240 nan 0.000 0.488 139 K N 0.767 121.215 120.400 0.080 0.000 2.507 139 K HA 0.669 4.987 4.320 -0.004 0.000 0.251 139 K C -1.955 174.727 176.600 0.136 0.000 0.943 139 K CA -0.708 55.666 56.287 0.146 0.000 0.794 139 K CB 2.406 34.996 32.500 0.151 0.000 1.188 139 K HN -0.006 nan 8.250 nan 0.000 0.428 140 L N 2.566 123.895 121.223 0.177 0.000 2.409 140 L HA 0.565 4.903 4.340 -0.004 0.000 0.262 140 L C -1.302 175.606 176.870 0.063 0.000 0.992 140 L CA -0.660 54.195 54.840 0.026 0.000 0.817 140 L CB 1.572 43.589 42.059 -0.069 0.000 1.350 140 L HN 0.565 nan 8.230 nan 0.000 0.411 141 F N 2.263 122.002 119.950 -0.351 0.000 2.507 141 F HA 0.669 5.193 4.527 -0.004 0.000 0.328 141 F C -1.422 174.071 175.800 -0.512 0.000 1.136 141 F CA -0.592 57.138 58.000 -0.451 0.000 0.930 141 F CB 0.995 39.689 39.000 -0.509 0.000 1.166 141 F HN 0.269 nan 8.300 nan 0.000 0.436 142 Y N 2.694 122.444 120.300 -0.917 0.000 2.409 142 Y HA 0.576 5.123 4.550 -0.005 0.000 0.339 142 Y C -0.049 175.234 175.900 -1.028 0.000 1.033 142 Y CA -1.055 56.544 58.100 -0.836 0.000 1.094 142 Y CB 2.288 40.354 38.460 -0.656 0.000 1.210 142 Y HN 0.462 nan 8.280 nan 0.000 0.456 143 T N 4.195 118.333 114.554 -0.692 0.000 2.864 143 T HA 0.411 4.759 4.350 -0.004 0.000 0.310 143 T C -0.930 173.332 174.700 -0.729 0.000 1.040 143 T CA -0.689 61.029 62.100 -0.637 0.000 0.977 143 T CB -0.318 68.222 68.868 -0.546 0.000 0.976 143 T HN 0.209 nan 8.240 nan 0.000 0.459 144 F N 2.346 121.977 119.950 -0.533 0.000 2.438 144 F HA 0.300 4.823 4.527 -0.005 0.000 0.356 144 F C 0.321 175.801 175.800 -0.533 0.000 1.099 144 F CA -0.918 56.813 58.000 -0.448 0.000 1.185 144 F CB 0.279 39.051 39.000 -0.381 0.000 1.115 144 F HN 0.544 nan 8.300 nan 0.000 0.526 145 Y N 4.310 124.650 120.300 0.067 0.000 2.724 145 Y HA 0.331 4.880 4.550 -0.001 0.000 0.332 145 Y C -0.031 175.848 175.900 -0.034 0.000 1.276 145 Y CA -0.493 57.619 58.100 0.020 0.000 1.597 145 Y CB -0.275 38.201 38.460 0.027 0.000 1.584 145 Y HN 0.363 nan 8.280 nan 0.000 0.478 146 L N 3.994 125.223 121.223 0.010 0.000 2.313 146 L HA 0.268 4.606 4.340 -0.004 0.000 0.282 146 L C -0.024 176.743 176.870 -0.172 0.000 1.092 146 L CA 0.020 54.812 54.840 -0.080 0.000 0.831 146 L CB 0.491 42.501 42.059 -0.082 0.000 1.159 146 L HN 0.432 nan 8.230 nan 0.000 0.442 147 K N 1.436 121.609 120.400 -0.379 0.000 2.221 147 K HA 0.656 4.974 4.320 -0.004 0.000 0.243 147 K C 0.706 177.004 176.600 -0.504 0.000 0.968 147 K CA -0.267 55.680 56.287 -0.567 0.000 0.846 147 K CB 1.805 33.672 32.500 -1.055 0.000 1.141 147 K HN 0.654 nan 8.250 nan 0.000 0.434 148 G N 0.689 109.370 108.800 -0.198 0.000 2.157 148 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.248 148 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.248 148 G C -0.012 174.900 174.900 0.020 0.000 0.979 148 G CA -0.272 44.874 45.100 0.076 0.000 0.650 148 G HN 0.349 nan 8.290 nan 0.000 0.529 149 L N 0.144 121.338 121.223 -0.049 0.000 2.439 149 L HA 0.440 4.778 4.340 -0.004 0.000 0.269 149 L C 1.989 178.822 176.870 -0.063 0.000 1.179 149 L CA 0.246 55.042 54.840 -0.073 0.000 0.828 149 L CB 0.931 42.915 42.059 -0.124 0.000 1.106 149 L HN 0.222 nan 8.230 nan 0.000 0.467 150 A N 2.974 125.750 122.820 -0.073 0.000 2.067 150 A HA 0.044 4.362 4.320 -0.004 0.000 0.217 150 A C 0.736 178.280 177.584 -0.066 0.000 1.156 150 A CA 0.802 52.805 52.037 -0.057 0.000 0.683 150 A CB -0.167 18.801 19.000 -0.053 0.000 0.808 150 A HN 0.839 nan 8.150 nan 0.000 0.455 151 N N -0.618 118.024 118.700 -0.096 0.000 2.732 151 N HA 0.226 4.963 4.740 -0.004 0.000 0.259 151 N C -2.011 173.428 175.510 -0.119 0.000 1.402 151 N CA -0.674 52.318 53.050 -0.096 0.000 0.829 151 N CB 0.898 39.326 38.487 -0.099 0.000 1.495 151 N HN -0.033 nan 8.380 nan 0.000 0.511 152 D N 0.971 121.310 120.400 -0.101 0.000 2.455 152 D HA 0.161 4.799 4.640 -0.004 0.000 0.241 152 D C 0.335 176.540 176.300 -0.157 0.000 1.138 152 D CA 0.247 54.182 54.000 -0.109 0.000 0.877 152 D CB 0.641 41.394 40.800 -0.079 0.000 1.187 152 D HN 0.234 nan 8.370 nan 0.000 0.451 153 L N 3.637 124.751 121.223 -0.182 0.000 2.483 153 L HA 0.141 4.479 4.340 -0.004 0.000 0.276 153 L C -1.719 175.015 176.870 -0.227 0.000 1.213 153 L CA -1.438 53.246 54.840 -0.260 0.000 0.843 153 L CB -0.128 41.790 42.059 -0.235 0.000 1.107 153 L HN 0.239 nan 8.230 nan 0.000 0.487 154 P HA 0.025 nan 4.420 nan 0.000 0.268 154 P C 0.764 177.979 177.300 -0.141 0.000 1.205 154 P CA -0.140 62.827 63.100 -0.222 0.000 0.771 154 P CB 0.552 32.031 31.700 -0.370 0.000 0.858 155 L N 2.107 123.294 121.223 -0.061 0.000 2.079 155 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 155 L C 2.219 179.091 176.870 0.003 0.000 1.081 155 L CA 1.788 56.614 54.840 -0.023 0.000 0.752 155 L CB -0.802 41.257 42.059 -0.002 0.000 0.896 155 L HN 0.544 nan 8.230 nan 0.000 0.433 156 E N 0.491 120.707 120.200 0.027 0.000 2.333 156 E HA -0.199 4.148 4.350 -0.004 0.000 0.198 156 E C 1.886 178.533 176.600 0.079 0.000 1.007 156 E CA 0.995 57.441 56.400 0.077 0.000 0.845 156 E CB -0.183 29.600 29.700 0.138 0.000 0.766 156 E HN 0.560 nan 8.360 nan 0.000 0.507 157 L N 0.890 122.118 121.223 0.008 0.000 2.554 157 L HA 0.116 4.453 4.340 -0.004 0.000 0.225 157 L C 1.485 178.373 176.870 0.030 0.000 1.104 157 L CA 0.890 55.744 54.840 0.023 0.000 0.866 157 L CB 0.310 42.308 42.059 -0.101 0.000 1.047 157 L HN 0.250 nan 8.230 nan 0.000 0.468 158 T N -3.319 111.241 114.554 0.010 0.000 3.228 158 T HA 0.261 4.608 4.350 -0.004 0.000 0.278 158 T C 0.871 175.596 174.700 0.041 0.000 1.014 158 T CA -0.244 61.865 62.100 0.015 0.000 0.904 158 T CB 0.166 69.021 68.868 -0.021 0.000 1.110 158 T HN 0.110 nan 8.240 nan 0.000 0.541 159 G N 1.459 110.296 108.800 0.063 0.000 2.414 159 G HA2 0.340 4.298 3.960 -0.004 0.000 0.236 159 G HA3 0.340 4.298 3.960 -0.004 0.000 0.236 159 G C 0.143 175.093 174.900 0.084 0.000 1.293 159 G CA -0.413 44.729 45.100 0.070 0.000 0.869 159 G HN 0.347 nan 8.290 nan 0.000 0.556 160 T N 4.519 119.116 114.554 0.072 0.000 2.750 160 T HA 0.139 4.486 4.350 -0.004 0.000 0.277 160 T C -1.822 172.944 174.700 0.110 0.000 0.996 160 T CA -0.099 62.049 62.100 0.079 0.000 1.195 160 T CB 0.353 69.256 68.868 0.059 0.000 0.963 160 T HN 0.323 nan 8.240 nan 0.000 0.516 161 P HA 0.141 nan 4.420 nan 0.000 0.268 161 P C -0.320 177.069 177.300 0.148 0.000 1.205 161 P CA -0.495 62.732 63.100 0.213 0.000 0.771 161 P CB 0.399 32.280 31.700 0.301 0.000 0.858 162 V N 5.966 125.982 119.914 0.170 0.000 2.485 162 V HA 0.061 4.179 4.120 -0.004 0.000 0.287 162 V C -1.810 174.289 176.094 0.009 0.000 1.022 162 V CA -1.070 61.276 62.300 0.077 0.000 1.067 162 V CB -0.191 31.653 31.823 0.036 0.000 0.967 162 V HN 0.579 nan 8.190 nan 0.000 0.479 163 P HA 0.095 nan 4.420 nan 0.000 0.261 163 P C -2.334 174.846 177.300 -0.200 0.000 1.183 163 P CA -0.698 62.314 63.100 -0.147 0.000 0.761 163 P CB -0.212 31.441 31.700 -0.078 0.000 0.785 164 P HA 0.063 nan 4.420 nan 0.000 0.271 164 P C -0.536 176.691 177.300 -0.122 0.000 1.220 164 P CA 0.249 63.164 63.100 -0.308 0.000 0.768 164 P CB 0.695 32.020 31.700 -0.625 0.000 0.848 165 S N 1.570 117.242 115.700 -0.047 0.000 2.607 165 S HA 0.320 4.788 4.470 -0.004 0.000 0.273 165 S C 0.835 175.426 174.600 -0.015 0.000 1.148 165 S CA -0.895 57.283 58.200 -0.037 0.000 0.833 165 S CB 1.765 64.936 63.200 -0.047 0.000 1.130 165 S HN 0.290 nan 8.310 nan 0.000 0.470 166 K N 0.345 120.739 120.400 -0.010 0.000 2.211 166 K HA -0.070 4.247 4.320 -0.004 0.000 0.204 166 K C 0.133 176.723 176.600 -0.017 0.000 1.047 166 K CA 1.436 57.723 56.287 -0.000 0.000 0.935 166 K CB -0.263 32.239 32.500 0.004 0.000 0.728 166 K HN 0.585 nan 8.250 nan 0.000 0.452 167 D N 1.141 121.520 120.400 -0.035 0.000 2.349 167 D HA 0.035 4.672 4.640 -0.004 0.000 0.214 167 D C 0.612 176.861 176.300 -0.085 0.000 1.063 167 D CA -0.059 53.911 54.000 -0.050 0.000 0.847 167 D CB -0.110 40.663 40.800 -0.044 0.000 0.933 167 D HN 0.206 nan 8.370 nan 0.000 0.513 168 I N -0.451 120.050 120.570 -0.114 0.000 2.813 168 I HA 0.155 4.322 4.170 -0.004 0.000 0.287 168 I C 0.158 176.139 176.117 -0.226 0.000 1.196 168 I CA 0.200 61.378 61.300 -0.203 0.000 1.421 168 I CB 0.556 38.354 38.000 -0.336 0.000 1.365 168 I HN -0.321 nan 8.210 nan 0.000 0.591 169 E N 4.537 124.580 120.200 -0.262 0.000 2.343 169 E HA 0.476 4.823 4.350 -0.004 0.000 0.278 169 E C -2.633 173.768 176.600 -0.332 0.000 0.910 169 E CA -1.683 54.560 56.400 -0.262 0.000 0.757 169 E CB 1.867 31.463 29.700 -0.173 0.000 1.218 169 E HN 0.535 nan 8.360 nan 0.000 0.435 170 P HA 0.124 nan 4.420 nan 0.000 0.269 170 P C -0.555 176.585 177.300 -0.267 0.000 1.215 170 P CA -0.297 62.495 63.100 -0.512 0.000 0.780 170 P CB 0.392 31.486 31.700 -1.010 0.000 0.898 171 A N 4.119 126.836 122.820 -0.171 0.000 2.540 171 A HA 0.163 4.480 4.320 -0.004 0.000 0.239 171 A C -1.085 176.457 177.584 -0.070 0.000 1.061 171 A CA -0.677 51.307 52.037 -0.088 0.000 0.758 171 A CB -1.131 17.847 19.000 -0.036 0.000 0.991 171 A HN 0.404 nan 8.150 nan 0.000 0.502 172 P HA -0.212 nan 4.420 nan 0.000 0.216 172 P C 0.912 178.202 177.300 -0.016 0.000 1.154 172 P CA 1.855 64.934 63.100 -0.035 0.000 0.865 172 P CB 0.144 31.827 31.700 -0.027 0.000 0.789 173 E N -0.467 119.728 120.200 -0.009 0.000 2.085 173 E HA -0.149 4.198 4.350 -0.004 0.000 0.194 173 E C 2.149 178.753 176.600 0.006 0.000 0.994 173 E CA 1.579 57.980 56.400 0.001 0.000 0.801 173 E CB -1.095 28.609 29.700 0.006 0.000 0.743 173 E HN 0.194 nan 8.360 nan 0.000 0.453 174 A N 0.960 123.794 122.820 0.023 0.000 1.873 174 A HA -0.216 4.101 4.320 -0.004 0.000 0.215 174 A C 2.102 179.744 177.584 0.097 0.000 1.186 174 A CA 1.803 53.885 52.037 0.075 0.000 0.616 174 A CB -0.431 18.665 19.000 0.159 0.000 0.823 174 A HN 0.123 nan 8.150 nan 0.000 0.442 175 K N -0.429 120.012 120.400 0.069 0.000 2.148 175 K HA 0.024 4.342 4.320 -0.004 0.000 0.204 175 K C 1.702 178.321 176.600 0.032 0.000 1.050 175 K CA 1.097 57.426 56.287 0.070 0.000 0.942 175 K CB -0.235 32.269 32.500 0.007 0.000 0.724 175 K HN 0.382 nan 8.250 nan 0.000 0.446 176 A N 0.365 123.191 122.820 0.010 0.000 2.238 176 A HA 0.149 4.467 4.320 -0.004 0.000 0.208 176 A C 0.627 178.207 177.584 -0.006 0.000 1.177 176 A CA 0.270 52.310 52.037 0.004 0.000 0.804 176 A CB -0.394 18.608 19.000 0.003 0.000 0.823 176 A HN 0.442 nan 8.150 nan 0.000 0.482 177 L N -0.865 120.335 121.223 -0.039 0.000 3.865 177 L HA -0.227 4.111 4.340 -0.004 0.000 0.408 177 L C -0.214 176.634 176.870 -0.037 0.000 1.209 177 L CA 0.167 54.949 54.840 -0.096 0.000 0.940 177 L CB -2.270 39.753 42.059 -0.061 0.000 1.971 177 L HN 0.517 nan 8.230 nan 0.000 0.899 178 E N 0.498 120.687 120.200 -0.018 0.000 2.398 178 E HA 0.040 4.387 4.350 -0.004 0.000 0.263 178 E C -1.204 175.403 176.600 0.012 0.000 1.046 178 E CA -1.487 54.916 56.400 0.006 0.000 0.908 178 E CB 0.554 30.259 29.700 0.009 0.000 0.963 178 E HN 0.017 nan 8.360 nan 0.000 0.431 179 P HA -0.261 nan 4.420 nan 0.000 0.216 179 P C 1.393 178.717 177.300 0.039 0.000 1.154 179 P CA 1.712 64.839 63.100 0.045 0.000 0.865 179 P CB 0.060 31.786 31.700 0.043 0.000 0.789 180 S N -1.725 113.994 115.700 0.031 0.000 2.474 180 S HA -0.011 4.457 4.470 -0.004 0.000 0.235 180 S C 1.875 176.495 174.600 0.035 0.000 0.997 180 S CA 1.171 59.391 58.200 0.033 0.000 0.949 180 S CB -1.315 61.902 63.200 0.027 0.000 0.766 180 S HN 0.247 nan 8.310 nan 0.000 0.517 181 G N 0.861 109.674 108.800 0.021 0.000 3.453 181 G HA2 0.467 4.425 3.960 -0.004 0.000 0.263 181 G HA3 0.467 4.425 3.960 -0.004 0.000 0.263 181 G C 0.012 174.912 174.900 0.000 0.000 1.060 181 G CA 0.300 45.413 45.100 0.022 0.000 0.793 181 G HN 0.817 nan 8.290 nan 0.000 0.532 182 V N -1.009 118.898 119.914 -0.011 0.000 2.962 182 V HA 0.771 4.889 4.120 -0.004 0.000 0.313 182 V C 0.033 176.178 176.094 0.086 0.000 1.099 182 V CA -1.702 60.573 62.300 -0.043 0.000 0.971 182 V CB 1.905 33.587 31.823 -0.235 0.000 1.028 182 V HN 0.310 nan 8.190 nan 0.000 0.430 183 I N 0.959 121.618 120.570 0.149 0.000 2.823 183 I HA 0.530 4.698 4.170 -0.004 0.000 0.290 183 I C 0.708 176.934 176.117 0.181 0.000 1.091 183 I CA 0.152 61.565 61.300 0.188 0.000 1.365 183 I CB 1.491 39.656 38.000 0.275 0.000 1.427 183 I HN 0.833 nan 8.210 nan 0.000 0.583 184 S N 4.117 119.865 115.700 0.080 0.000 2.515 184 S HA 0.020 4.487 4.470 -0.004 0.000 0.285 184 S C 0.537 175.148 174.600 0.019 0.000 1.265 184 S CA 0.107 58.330 58.200 0.040 0.000 1.079 184 S CB -0.756 62.423 63.200 -0.035 0.000 0.877 184 S HN 0.920 nan 8.310 nan 0.000 0.493 185 N N 2.201 120.911 118.700 0.016 0.000 2.735 185 N HA -0.217 4.521 4.740 -0.004 0.000 0.248 185 N C -0.389 175.050 175.510 -0.119 0.000 1.083 185 N CA 1.172 54.160 53.050 -0.104 0.000 0.703 185 N CB -2.227 36.203 38.487 -0.095 0.000 1.005 185 N HN 0.869 nan 8.380 nan 0.000 0.550 186 Y N -0.788 119.513 120.300 0.002 0.000 2.987 186 Y HA 0.049 4.597 4.550 -0.004 0.000 0.339 186 Y C 0.830 176.725 175.900 -0.008 0.000 1.272 186 Y CA -0.395 57.712 58.100 0.012 0.000 1.562 186 Y CB -0.111 38.349 38.460 0.001 0.000 1.253 186 Y HN 0.043 nan 8.280 nan 0.000 0.604 187 T N 5.840 120.425 114.554 0.052 0.000 2.916 187 T HA 0.118 4.465 4.350 -0.004 0.000 0.303 187 T C -0.065 174.614 174.700 -0.035 0.000 1.025 187 T CA -0.310 61.764 62.100 -0.044 0.000 1.142 187 T CB 0.239 69.120 68.868 0.022 0.000 0.947 187 T HN 0.856 nan 8.240 nan 0.000 0.544 188 N N 0.000 118.627 118.700 -0.121 0.000 1.763 188 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 188 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 188 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667