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 2r76_1_A DATA FIRST_RESID 36 DATA SEQUENCE NQLSLSSSDE YKELTRLVRE RLRLNNVKIV DAANDVPVLR LITDSLERST DATA SEQUENCE LSLYPTGNVA EYELIYFVEF AVALPGKEAQ PFKIEIRRDY LDDPRTALAK DATA SEQUENCE SREXELLVKE XRIQAADRIL QSXASTEVNL EH 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 36 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.505 175.510 -0.008 0.000 1.280 36 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 36 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 37 Q N 0.094 119.890 119.800 -0.007 0.000 2.553 37 Q HA 0.866 5.206 4.340 0.000 0.000 0.293 37 Q C -0.925 175.070 176.000 -0.008 0.000 1.038 37 Q CA -1.109 54.689 55.803 -0.008 0.000 0.777 37 Q CB 2.883 31.617 28.738 -0.006 0.000 1.487 37 Q HN 0.799 nan 8.270 nan 0.000 0.426 38 L N -2.419 118.798 121.223 -0.009 0.000 2.866 38 L HA 0.693 5.033 4.340 0.000 0.000 0.262 38 L C -1.442 175.423 176.870 -0.009 0.000 0.986 38 L CA -0.876 53.959 54.840 -0.008 0.000 0.925 38 L CB 2.018 44.070 42.059 -0.012 0.000 1.484 38 L HN 0.739 nan 8.230 nan 0.000 0.414 39 S N 1.746 117.443 115.700 -0.005 0.000 2.475 39 S HA 0.647 5.117 4.470 0.000 0.000 0.281 39 S C -0.723 173.873 174.600 -0.007 0.000 1.198 39 S CA -0.510 57.687 58.200 -0.005 0.000 1.063 39 S CB 0.999 64.199 63.200 0.000 0.000 0.972 39 S HN 0.610 nan 8.310 nan 0.000 0.486 40 L N 5.183 126.398 121.223 -0.013 0.000 2.287 40 L HA 0.679 5.020 4.340 0.000 0.000 0.287 40 L C -0.323 176.537 176.870 -0.016 0.000 1.022 40 L CA 0.235 55.064 54.840 -0.017 0.000 0.814 40 L CB 1.460 43.501 42.059 -0.029 0.000 1.217 40 L HN 0.694 nan 8.230 nan 0.000 0.420 41 S N 3.592 119.288 115.700 -0.006 0.000 2.561 41 S HA 0.801 5.271 4.470 0.000 0.000 0.303 41 S C -0.946 173.654 174.600 0.000 0.000 1.110 41 S CA -0.383 57.815 58.200 -0.003 0.000 1.034 41 S CB 1.133 64.338 63.200 0.009 0.000 1.010 41 S HN 0.802 nan 8.310 nan 0.000 0.482 42 S N 2.157 117.850 115.700 -0.012 0.000 2.548 42 S HA 0.525 4.995 4.470 0.000 0.000 0.286 42 S C 0.712 175.312 174.600 0.000 0.000 1.098 42 S CA -0.162 58.035 58.200 -0.005 0.000 0.930 42 S CB 1.590 64.774 63.200 -0.027 0.000 1.070 42 S HN 0.990 nan 8.310 nan 0.000 0.480 43 S N 1.576 117.287 115.700 0.018 0.000 2.593 43 S HA 0.214 4.684 4.470 0.000 0.000 0.217 43 S C -0.030 174.590 174.600 0.034 0.000 0.966 43 S CA 0.188 58.404 58.200 0.026 0.000 0.914 43 S CB -0.195 63.025 63.200 0.033 0.000 0.776 43 S HN 0.669 nan 8.310 nan 0.000 0.523 44 D N 0.638 121.053 120.400 0.024 0.000 2.752 44 D HA 0.247 4.887 4.640 0.000 0.000 0.242 44 D C 0.001 176.290 176.300 -0.017 0.000 1.295 44 D CA -0.181 53.847 54.000 0.046 0.000 0.846 44 D CB 0.690 41.538 40.800 0.080 0.000 1.454 44 D HN -0.030 nan 8.370 nan 0.000 0.535 45 E N 0.155 120.267 120.200 -0.147 0.000 2.396 45 E HA -0.138 4.212 4.350 0.000 0.000 0.200 45 E C 0.600 176.960 176.600 -0.399 0.000 1.023 45 E CA 1.153 57.364 56.400 -0.315 0.000 0.857 45 E CB -0.172 29.235 29.700 -0.489 0.000 0.775 45 E HN 0.567 nan 8.360 nan 0.000 0.525 46 Y N 0.576 120.883 120.300 0.012 0.000 2.457 46 Y HA 0.134 4.684 4.550 0.000 0.000 0.263 46 Y C 0.606 176.513 175.900 0.013 0.000 1.164 46 Y CA -0.427 57.679 58.100 0.010 0.000 1.274 46 Y CB -0.153 38.312 38.460 0.009 0.000 1.097 46 Y HN -0.114 nan 8.280 nan 0.000 0.523 47 K N 0.924 121.391 120.400 0.111 0.000 2.382 47 K HA -0.014 4.306 4.320 0.000 0.000 0.275 47 K C 1.026 177.663 176.600 0.063 0.000 1.009 47 K CA -0.051 56.290 56.287 0.090 0.000 0.970 47 K CB 1.110 33.658 32.500 0.081 0.000 0.934 47 K HN -0.020 nan 8.250 nan 0.000 0.479 48 E N 3.165 123.400 120.200 0.058 0.000 2.070 48 E HA -0.243 4.107 4.350 0.000 0.000 0.197 48 E C 1.538 178.155 176.600 0.030 0.000 1.004 48 E CA 1.619 58.039 56.400 0.033 0.000 0.805 48 E CB -0.192 29.517 29.700 0.014 0.000 0.744 48 E HN 0.759 nan 8.360 nan 0.000 0.451 49 L N 0.389 121.647 121.223 0.058 0.000 2.046 49 L HA -0.152 4.188 4.340 0.000 0.000 0.208 49 L C 1.825 178.707 176.870 0.020 0.000 1.077 49 L CA 2.404 57.282 54.840 0.064 0.000 0.747 49 L CB -1.130 41.013 42.059 0.141 0.000 0.896 49 L HN 0.248 nan 8.230 nan 0.000 0.432 50 T N -0.474 114.090 114.554 0.016 0.000 2.962 50 T HA -0.159 4.191 4.350 0.000 0.000 0.270 50 T C 1.930 176.615 174.700 -0.025 0.000 1.088 50 T CA 1.026 63.117 62.100 -0.014 0.000 1.127 50 T CB -0.098 68.756 68.868 -0.024 0.000 0.883 50 T HN 0.356 nan 8.240 nan 0.000 0.493 51 R N 0.096 120.589 120.500 -0.011 0.000 2.100 51 R HA 0.096 4.436 4.340 0.000 0.000 0.220 51 R C 1.846 178.135 176.300 -0.019 0.000 1.091 51 R CA 0.456 56.548 56.100 -0.014 0.000 0.986 51 R CB -0.085 30.216 30.300 0.001 0.000 0.888 51 R HN 0.203 nan 8.270 nan 0.000 0.444 52 L N 0.518 121.731 121.223 -0.017 0.000 2.093 52 L HA -0.102 4.238 4.340 0.000 0.000 0.208 52 L C 2.286 179.135 176.870 -0.037 0.000 1.085 52 L CA 1.253 56.078 54.840 -0.024 0.000 0.755 52 L CB -0.904 41.143 42.059 -0.021 0.000 0.904 52 L HN 0.053 nan 8.230 nan 0.000 0.435 53 V N -0.508 119.379 119.914 -0.045 0.000 2.295 53 V HA -0.282 3.838 4.120 0.000 0.000 0.246 53 V C 2.752 178.814 176.094 -0.053 0.000 1.049 53 V CA 1.581 63.842 62.300 -0.065 0.000 1.024 53 V CB -0.564 31.211 31.823 -0.081 0.000 0.648 53 V HN 0.332 nan 8.190 nan 0.000 0.447 54 R N 0.244 120.718 120.500 -0.044 0.000 2.096 54 R HA -0.225 4.115 4.340 0.000 0.000 0.240 54 R C 2.328 178.609 176.300 -0.032 0.000 1.139 54 R CA 2.207 58.284 56.100 -0.038 0.000 0.952 54 R CB -0.460 29.819 30.300 -0.036 0.000 0.854 54 R HN 0.632 nan 8.270 nan 0.000 0.436 55 E N -0.415 119.767 120.200 -0.029 0.000 2.058 55 E HA -0.218 4.133 4.350 0.000 0.000 0.194 55 E C 1.978 178.562 176.600 -0.027 0.000 0.997 55 E CA 1.539 57.924 56.400 -0.025 0.000 0.801 55 E CB 0.063 29.750 29.700 -0.022 0.000 0.746 55 E HN 0.275 nan 8.360 nan 0.000 0.450 56 R N -0.240 120.240 120.500 -0.033 0.000 2.189 56 R HA -0.008 4.332 4.340 0.000 0.000 0.218 56 R C 2.330 178.609 176.300 -0.035 0.000 1.074 56 R CA 0.519 56.599 56.100 -0.034 0.000 0.991 56 R CB -0.022 30.253 30.300 -0.042 0.000 0.883 56 R HN 0.231 nan 8.270 nan 0.000 0.457 57 L N -0.030 121.171 121.223 -0.037 0.000 2.217 57 L HA -0.071 4.269 4.340 0.000 0.000 0.211 57 L C 2.665 179.519 176.870 -0.027 0.000 1.107 57 L CA 1.021 55.840 54.840 -0.035 0.000 0.783 57 L CB -0.235 41.801 42.059 -0.038 0.000 0.919 57 L HN 0.147 nan 8.230 nan 0.000 0.442 58 R N 0.557 121.043 120.500 -0.024 0.000 2.075 58 R HA -0.065 4.275 4.340 0.000 0.000 0.226 58 R C 2.241 178.531 176.300 -0.017 0.000 1.114 58 R CA 0.888 56.976 56.100 -0.019 0.000 0.972 58 R CB -0.067 30.222 30.300 -0.018 0.000 0.869 58 R HN 0.280 nan 8.270 nan 0.000 0.437 59 L N 0.820 122.032 121.223 -0.019 0.000 2.353 59 L HA -0.103 4.237 4.340 0.000 0.000 0.220 59 L C 0.560 177.420 176.870 -0.016 0.000 1.133 59 L CA 1.033 55.863 54.840 -0.016 0.000 0.798 59 L CB -0.161 41.887 42.059 -0.018 0.000 0.922 59 L HN 0.228 nan 8.230 nan 0.000 0.445 60 N N 0.081 118.770 118.700 -0.018 0.000 2.273 60 N HA 0.087 4.827 4.740 0.000 0.000 0.231 60 N C -0.517 174.984 175.510 -0.015 0.000 1.134 60 N CA -0.099 52.941 53.050 -0.017 0.000 0.856 60 N CB 0.038 38.513 38.487 -0.020 0.000 1.068 60 N HN 0.132 nan 8.380 nan 0.000 0.510 61 N N -0.111 118.581 118.700 -0.014 0.000 2.705 61 N HA -0.161 4.579 4.740 0.000 0.000 0.255 61 N C -1.287 174.216 175.510 -0.013 0.000 1.008 61 N CA 0.052 53.095 53.050 -0.012 0.000 0.742 61 N CB -0.796 37.685 38.487 -0.009 0.000 0.906 61 N HN -0.019 nan 8.380 nan 0.000 0.541 62 V N 0.709 120.614 119.914 -0.015 0.000 2.350 62 V HA 0.275 4.395 4.120 0.000 0.000 0.285 62 V C 0.247 176.331 176.094 -0.016 0.000 1.014 62 V CA -0.640 61.650 62.300 -0.016 0.000 0.831 62 V CB 1.840 33.651 31.823 -0.020 0.000 1.000 62 V HN 0.083 nan 8.190 nan 0.000 0.433 63 K N 4.097 124.489 120.400 -0.014 0.000 2.174 63 K HA 0.561 4.881 4.320 0.000 0.000 0.275 63 K C -0.341 176.250 176.600 -0.014 0.000 1.015 63 K CA -0.270 56.009 56.287 -0.013 0.000 0.933 63 K CB 1.064 33.558 32.500 -0.010 0.000 1.025 63 K HN 0.572 nan 8.250 nan 0.000 0.463 64 I N 3.228 123.788 120.570 -0.016 0.000 2.256 64 I HA 0.064 4.235 4.170 0.000 0.000 0.294 64 I C 0.265 176.374 176.117 -0.013 0.000 1.127 64 I CA -0.772 60.518 61.300 -0.017 0.000 1.247 64 I CB 0.646 38.633 38.000 -0.021 0.000 1.460 64 I HN 0.240 nan 8.210 nan 0.000 0.511 65 V N 5.987 125.895 119.914 -0.010 0.000 3.287 65 V HA -0.063 4.057 4.120 0.000 0.000 0.306 65 V C 0.320 176.409 176.094 -0.008 0.000 1.103 65 V CA 0.194 62.489 62.300 -0.008 0.000 1.159 65 V CB 0.979 32.799 31.823 -0.005 0.000 1.036 65 V HN 0.661 nan 8.190 nan 0.000 0.487 66 D N 5.277 125.673 120.400 -0.006 0.000 2.545 66 D HA 0.463 5.103 4.640 0.000 0.000 0.227 66 D C 0.857 177.154 176.300 -0.004 0.000 1.150 66 D CA 1.065 55.061 54.000 -0.006 0.000 1.046 66 D CB -0.356 40.441 40.800 -0.005 0.000 1.098 66 D HN 1.103 nan 8.370 nan 0.000 0.502 67 A N 1.428 124.245 122.820 -0.004 0.000 2.409 67 A HA -0.108 4.213 4.320 0.000 0.000 0.290 67 A C 1.153 178.738 177.584 0.001 0.000 1.440 67 A CA 0.614 52.650 52.037 -0.001 0.000 0.775 67 A CB -1.579 17.421 19.000 -0.001 0.000 1.069 67 A HN 0.622 nan 8.150 nan 0.000 0.389 68 A N -0.002 122.818 122.820 0.001 0.000 2.364 68 A HA 0.404 4.724 4.320 0.000 0.000 0.258 68 A C 1.550 179.136 177.584 0.004 0.000 1.131 68 A CA 0.533 52.571 52.037 0.002 0.000 0.800 68 A CB 0.051 19.052 19.000 0.001 0.000 1.086 68 A HN 0.861 nan 8.150 nan 0.000 0.508 69 N N -0.182 118.521 118.700 0.004 0.000 2.244 69 N HA -0.143 4.597 4.740 0.000 0.000 0.189 69 N C 1.124 176.638 175.510 0.007 0.000 1.047 69 N CA 1.412 54.465 53.050 0.006 0.000 0.870 69 N CB -0.329 38.161 38.487 0.005 0.000 1.041 69 N HN 0.759 nan 8.380 nan 0.000 0.448 70 D N 0.920 121.324 120.400 0.006 0.000 2.403 70 D HA -0.098 4.542 4.640 0.000 0.000 0.227 70 D C 0.637 176.941 176.300 0.007 0.000 0.995 70 D CA 0.090 54.094 54.000 0.007 0.000 0.928 70 D CB -0.305 40.498 40.800 0.005 0.000 0.887 70 D HN 0.027 nan 8.370 nan 0.000 0.529 71 V N 2.016 121.934 119.914 0.006 0.000 2.481 71 V HA 0.271 4.391 4.120 0.000 0.000 0.286 71 V C -2.211 173.888 176.094 0.008 0.000 1.042 71 V CA -2.015 60.288 62.300 0.006 0.000 0.928 71 V CB 1.701 33.525 31.823 0.002 0.000 0.986 71 V HN -0.032 nan 8.190 nan 0.000 0.462 72 P HA 0.149 nan 4.420 nan 0.000 0.268 72 P C -0.807 176.499 177.300 0.010 0.000 1.205 72 P CA 0.274 63.381 63.100 0.012 0.000 0.771 72 P CB 1.145 32.851 31.700 0.010 0.000 0.858 73 V N 1.438 121.362 119.914 0.017 0.000 2.628 73 V HA 0.597 4.717 4.120 0.000 0.000 0.306 73 V C -0.668 175.443 176.094 0.028 0.000 1.045 73 V CA -1.192 61.119 62.300 0.018 0.000 0.905 73 V CB 1.650 33.486 31.823 0.021 0.000 0.997 73 V HN 0.375 nan 8.190 nan 0.000 0.436 74 L N 4.581 125.818 121.223 0.023 0.000 2.294 74 L HA 0.682 5.022 4.340 0.000 0.000 0.283 74 L C -0.281 176.619 176.870 0.051 0.000 1.015 74 L CA -0.349 54.514 54.840 0.038 0.000 0.831 74 L CB 1.078 43.135 42.059 -0.003 0.000 1.217 74 L HN 0.868 nan 8.230 nan 0.000 0.420 75 R N 5.050 125.606 120.500 0.094 0.000 2.310 75 R HA 0.410 4.750 4.340 0.000 0.000 0.324 75 R C -1.521 174.857 176.300 0.131 0.000 0.955 75 R CA -0.821 55.331 56.100 0.085 0.000 0.830 75 R CB 1.157 31.500 30.300 0.072 0.000 1.154 75 R HN 0.539 nan 8.270 nan 0.000 0.458 76 L N 7.048 128.324 121.223 0.089 0.000 2.312 76 L HA 0.258 4.598 4.340 0.000 0.000 0.287 76 L C 1.385 178.307 176.870 0.088 0.000 1.091 76 L CA 0.283 55.183 54.840 0.100 0.000 0.846 76 L CB 0.693 42.777 42.059 0.041 0.000 1.219 76 L HN 0.664 nan 8.230 nan 0.000 0.439 77 I N 1.119 121.755 120.570 0.111 0.000 2.296 77 I HA 0.016 4.186 4.170 0.000 0.000 0.242 77 I C 0.468 176.620 176.117 0.058 0.000 1.087 77 I CA 0.771 62.115 61.300 0.073 0.000 1.393 77 I CB 0.001 38.041 38.000 0.066 0.000 1.093 77 I HN 0.683 nan 8.210 nan 0.000 0.421 78 T N -1.236 113.357 114.554 0.066 0.000 2.827 78 T HA 0.359 4.709 4.350 0.000 0.000 0.328 78 T C -1.839 172.882 174.700 0.035 0.000 1.598 78 T CA -1.042 61.086 62.100 0.046 0.000 1.043 78 T CB 2.396 71.279 68.868 0.025 0.000 1.447 78 T HN 0.248 nan 8.240 nan 0.000 0.491 79 D N 0.227 120.646 120.400 0.032 0.000 2.764 79 D HA 0.479 5.119 4.640 0.000 0.000 0.227 79 D C -0.655 175.685 176.300 0.067 0.000 1.347 79 D CA -0.519 53.469 54.000 -0.020 0.000 0.953 79 D CB 1.597 42.395 40.800 -0.004 0.000 1.476 79 D HN 0.787 nan 8.370 nan 0.000 0.585 80 S N 1.388 117.131 115.700 0.072 0.000 2.726 80 S HA 0.803 5.273 4.470 0.000 0.000 0.308 80 S C -0.647 174.154 174.600 0.334 0.000 1.115 80 S CA -0.906 57.398 58.200 0.174 0.000 0.965 80 S CB 2.238 65.493 63.200 0.093 0.000 1.145 80 S HN 0.487 nan 8.310 nan 0.000 0.532 81 L N 0.540 121.953 121.223 0.316 0.000 2.386 81 L HA 0.677 5.017 4.340 0.000 0.000 0.271 81 L C -0.833 176.197 176.870 0.266 0.000 0.993 81 L CA -0.220 54.822 54.840 0.336 0.000 0.819 81 L CB 1.869 44.072 42.059 0.239 0.000 1.294 81 L HN 0.983 nan 8.230 nan 0.000 0.414 82 E N 4.313 124.678 120.200 0.275 0.000 2.248 82 E HA 0.448 4.798 4.350 0.000 0.000 0.267 82 E C -1.463 175.223 176.600 0.144 0.000 0.877 82 E CA -0.901 55.637 56.400 0.231 0.000 0.759 82 E CB 1.641 31.571 29.700 0.383 0.000 1.182 82 E HN 0.464 nan 8.360 nan 0.000 0.418 83 R N 2.559 123.118 120.500 0.098 0.000 2.483 83 R HA 0.321 4.661 4.340 0.000 0.000 0.303 83 R C -1.296 175.048 176.300 0.073 0.000 0.987 83 R CA -0.223 55.912 56.100 0.058 0.000 0.881 83 R CB 1.472 31.759 30.300 -0.021 0.000 1.177 83 R HN 0.708 nan 8.270 nan 0.000 0.451 84 S N 1.285 117.050 115.700 0.107 0.000 2.671 84 S HA 0.468 4.938 4.470 0.000 0.000 0.299 84 S C -0.303 174.402 174.600 0.175 0.000 1.116 84 S CA -0.599 57.675 58.200 0.122 0.000 0.912 84 S CB 1.742 64.993 63.200 0.084 0.000 1.130 84 S HN 0.514 nan 8.310 nan 0.000 0.501 85 T N 0.468 115.089 114.554 0.112 0.000 2.794 85 T HA 0.439 4.789 4.350 0.000 0.000 0.296 85 T C 0.619 175.282 174.700 -0.062 0.000 0.949 85 T CA -0.627 61.471 62.100 -0.002 0.000 1.101 85 T CB 0.856 69.695 68.868 -0.047 0.000 0.905 85 T HN 0.566 nan 8.240 nan 0.000 0.516 86 L N 3.228 124.367 121.223 -0.139 0.000 2.221 86 L HA 0.375 4.715 4.340 0.000 0.000 0.202 86 L C 0.861 177.651 176.870 -0.134 0.000 1.074 86 L CA 1.305 56.074 54.840 -0.117 0.000 0.795 86 L CB -0.137 41.844 42.059 -0.129 0.000 0.960 86 L HN 1.053 nan 8.230 nan 0.000 0.458 87 S N -1.825 113.754 115.700 -0.202 0.000 2.565 87 S HA 0.671 5.141 4.470 0.000 0.000 0.269 87 S C -1.204 173.244 174.600 -0.253 0.000 1.153 87 S CA -0.931 57.160 58.200 -0.181 0.000 0.835 87 S CB 1.278 64.383 63.200 -0.158 0.000 1.122 87 S HN -0.049 nan 8.310 nan 0.000 0.462 88 L N 1.171 122.283 121.223 -0.186 0.000 2.303 88 L HA 0.609 4.949 4.340 0.000 0.000 0.266 88 L C -0.469 176.336 176.870 -0.108 0.000 1.011 88 L CA -0.751 53.974 54.840 -0.192 0.000 0.818 88 L CB 0.663 42.664 42.059 -0.097 0.000 1.326 88 L HN 0.837 nan 8.230 nan 0.000 0.435 89 Y N 0.588 120.848 120.300 -0.066 0.000 2.300 89 Y HA 0.166 4.716 4.550 -0.000 0.000 0.328 89 Y C -1.196 174.683 175.900 -0.034 0.000 1.270 89 Y CA -1.588 56.484 58.100 -0.047 0.000 1.352 89 Y CB 0.762 39.196 38.460 -0.044 0.000 1.286 89 Y HN 0.509 nan 8.280 nan 0.000 0.536 90 P HA -0.169 nan 4.420 nan 0.000 0.222 90 P C 1.012 178.343 177.300 0.051 0.000 1.142 90 P CA 1.679 64.819 63.100 0.066 0.000 0.788 90 P CB 0.106 31.823 31.700 0.029 0.000 0.767 91 T N -2.608 111.989 114.554 0.072 0.000 2.812 91 T HA 0.085 4.435 4.350 0.000 0.000 0.264 91 T C 1.652 176.381 174.700 0.048 0.000 1.042 91 T CA 1.681 63.811 62.100 0.050 0.000 1.140 91 T CB -0.568 68.334 68.868 0.057 0.000 0.870 91 T HN 0.292 nan 8.240 nan 0.000 0.445 92 G N 1.723 110.560 108.800 0.061 0.000 2.367 92 G HA2 -0.156 3.804 3.960 0.000 0.000 0.181 92 G HA3 -0.156 3.804 3.960 0.000 0.000 0.181 92 G C -0.088 174.823 174.900 0.020 0.000 1.000 92 G CA -0.260 44.859 45.100 0.031 0.000 0.693 92 G HN 0.650 nan 8.290 nan 0.000 0.480 93 N N 0.877 119.604 118.700 0.045 0.000 2.498 93 N HA 0.508 5.248 4.740 0.000 0.000 0.287 93 N C 0.320 175.792 175.510 -0.063 0.000 1.097 93 N CA -0.662 52.400 53.050 0.021 0.000 0.973 93 N CB 2.456 40.982 38.487 0.064 0.000 1.153 93 N HN 0.011 nan 8.380 nan 0.000 0.472 94 V N 0.980 120.802 119.914 -0.154 0.000 2.726 94 V HA -0.078 4.042 4.120 0.000 0.000 0.304 94 V C 1.168 176.945 176.094 -0.529 0.000 1.115 94 V CA 0.776 62.849 62.300 -0.378 0.000 1.264 94 V CB 0.225 31.718 31.823 -0.550 0.000 0.867 94 V HN 1.021 nan 8.190 nan 0.000 0.498 95 A N 4.429 126.813 122.820 -0.728 0.000 2.011 95 A HA 0.296 4.616 4.320 0.000 0.000 0.204 95 A C 0.783 177.981 177.584 -0.644 0.000 1.520 95 A CA 0.031 51.472 52.037 -0.994 0.000 0.819 95 A CB 0.163 18.357 19.000 -1.343 0.000 1.087 95 A HN 0.740 nan 8.150 nan 0.000 0.526 96 E N -0.447 119.411 120.200 -0.569 0.000 2.171 96 E HA 0.516 4.866 4.350 0.000 0.000 0.271 96 E C -1.845 174.422 176.600 -0.554 0.000 0.916 96 E CA -0.489 55.630 56.400 -0.468 0.000 0.774 96 E CB 1.502 31.032 29.700 -0.285 0.000 1.128 96 E HN 0.434 nan 8.360 nan 0.000 0.403 97 Y N 1.030 121.006 120.300 -0.540 0.000 2.453 97 Y HA 0.294 4.844 4.550 -0.000 0.000 0.326 97 Y C 0.149 175.800 175.900 -0.416 0.000 1.186 97 Y CA -0.797 56.976 58.100 -0.544 0.000 1.200 97 Y CB 1.537 39.464 38.460 -0.887 0.000 1.247 97 Y HN 0.466 nan 8.280 nan 0.000 0.482 98 E N 2.225 122.425 120.200 -0.001 0.000 2.218 98 E HA 0.523 4.873 4.350 0.000 0.000 0.263 98 E C -1.978 174.669 176.600 0.079 0.000 0.879 98 E CA -0.450 55.964 56.400 0.024 0.000 0.762 98 E CB 0.978 30.688 29.700 0.016 0.000 1.166 98 E HN 0.611 nan 8.360 nan 0.000 0.415 99 L N 5.627 126.919 121.223 0.115 0.000 2.329 99 L HA 0.586 4.926 4.340 0.000 0.000 0.279 99 L C -0.525 176.371 176.870 0.044 0.000 1.014 99 L CA -0.848 54.060 54.840 0.113 0.000 0.814 99 L CB 1.506 43.661 42.059 0.161 0.000 1.257 99 L HN 0.583 nan 8.230 nan 0.000 0.424 100 I N 2.983 123.559 120.570 0.010 0.000 2.468 100 I HA 0.201 4.371 4.170 0.000 0.000 0.284 100 I C -1.289 174.732 176.117 -0.160 0.000 1.038 100 I CA -0.647 60.551 61.300 -0.170 0.000 1.083 100 I CB 1.860 39.622 38.000 -0.396 0.000 1.223 100 I HN 0.403 nan 8.210 nan 0.000 0.443 101 Y N 7.459 127.611 120.300 -0.247 0.000 2.350 101 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 101 Y C -1.225 174.562 175.900 -0.188 0.000 1.006 101 Y CA -0.842 57.192 58.100 -0.111 0.000 1.166 101 Y CB 0.559 38.994 38.460 -0.041 0.000 1.168 101 Y HN 0.271 nan 8.280 nan 0.000 0.502 102 F N 5.559 125.348 119.950 -0.269 0.000 2.469 102 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 102 F C -0.352 175.195 175.800 -0.421 0.000 1.103 102 F CA -0.988 56.867 58.000 -0.242 0.000 0.979 102 F CB 1.783 40.721 39.000 -0.102 0.000 1.137 102 F HN 0.308 nan 8.300 nan 0.000 0.463 103 V N 2.598 122.472 119.914 -0.065 0.000 2.851 103 V HA 0.626 4.746 4.120 0.000 0.000 0.307 103 V C -1.646 174.531 176.094 0.138 0.000 1.129 103 V CA -0.300 61.965 62.300 -0.059 0.000 0.932 103 V CB 1.986 33.713 31.823 -0.159 0.000 1.024 103 V HN 0.905 nan 8.190 nan 0.000 0.426 104 E N 5.221 125.517 120.200 0.160 0.000 2.248 104 E HA 0.782 5.132 4.350 0.000 0.000 0.267 104 E C -1.470 175.302 176.600 0.286 0.000 0.877 104 E CA -0.654 55.849 56.400 0.172 0.000 0.759 104 E CB 2.088 31.824 29.700 0.059 0.000 1.182 104 E HN 0.784 nan 8.360 nan 0.000 0.418 105 F N 1.233 121.232 119.950 0.081 0.000 2.754 105 F HA 0.931 5.458 4.527 0.000 0.000 0.320 105 F C -1.560 174.319 175.800 0.130 0.000 1.156 105 F CA -1.081 56.959 58.000 0.067 0.000 0.950 105 F CB 1.183 40.196 39.000 0.022 0.000 1.388 105 F HN 0.460 nan 8.300 nan 0.000 0.485 106 A N 1.007 123.943 122.820 0.193 0.000 2.488 106 A HA 0.694 5.014 4.320 0.000 0.000 0.298 106 A C -2.144 175.531 177.584 0.152 0.000 1.044 106 A CA -0.759 51.354 52.037 0.127 0.000 0.693 106 A CB 1.637 20.691 19.000 0.089 0.000 1.272 106 A HN 1.387 nan 8.150 nan 0.000 0.402 107 V N 1.559 121.556 119.914 0.138 0.000 2.555 107 V HA 0.835 4.955 4.120 0.000 0.000 0.302 107 V C -0.123 176.030 176.094 0.098 0.000 1.038 107 V CA 0.113 62.462 62.300 0.081 0.000 0.887 107 V CB 1.564 33.368 31.823 -0.031 0.000 0.991 107 V HN 1.833 nan 8.190 nan 0.000 0.434 108 A N 7.348 130.207 122.820 0.065 0.000 2.363 108 A HA 0.798 5.118 4.320 0.000 0.000 0.296 108 A C -1.166 176.443 177.584 0.042 0.000 1.237 108 A CA -0.492 51.578 52.037 0.056 0.000 0.773 108 A CB 0.685 19.711 19.000 0.044 0.000 1.153 108 A HN 0.772 nan 8.150 nan 0.000 0.473 109 L N 3.707 124.957 121.223 0.046 0.000 2.357 109 L HA 0.461 4.801 4.340 0.000 0.000 0.273 109 L C -1.888 175.001 176.870 0.031 0.000 1.080 109 L CA -1.648 53.214 54.840 0.037 0.000 0.803 109 L CB 0.534 42.619 42.059 0.043 0.000 1.174 109 L HN 0.457 nan 8.230 nan 0.000 0.443 110 P HA 0.134 nan 4.420 nan 0.000 0.264 110 P C 0.624 177.937 177.300 0.022 0.000 1.229 110 P CA 0.468 63.579 63.100 0.020 0.000 0.780 110 P CB 0.827 32.536 31.700 0.015 0.000 0.808 111 G N 2.815 111.627 108.800 0.021 0.000 2.205 111 G HA2 -0.118 3.842 3.960 0.000 0.000 0.180 111 G HA3 -0.118 3.842 3.960 0.000 0.000 0.180 111 G C -0.209 174.706 174.900 0.024 0.000 1.004 111 G CA 0.013 45.126 45.100 0.021 0.000 0.670 111 G HN 0.761 nan 8.290 nan 0.000 0.496 112 K N -0.041 120.375 120.400 0.027 0.000 2.556 112 K HA 0.630 4.950 4.320 0.000 0.000 0.274 112 K C -0.534 176.083 176.600 0.028 0.000 0.966 112 K CA -0.999 55.305 56.287 0.028 0.000 0.865 112 K CB 1.738 34.260 32.500 0.036 0.000 1.444 112 K HN 0.129 nan 8.250 nan 0.000 0.433 113 E N 1.766 121.980 120.200 0.024 0.000 2.366 113 E HA 0.235 4.585 4.350 0.000 0.000 0.266 113 E C -0.262 176.358 176.600 0.033 0.000 1.051 113 E CA -0.266 56.147 56.400 0.022 0.000 0.884 113 E CB 1.113 30.820 29.700 0.012 0.000 1.006 113 E HN 0.712 nan 8.360 nan 0.000 0.417 114 A N 3.664 126.506 122.820 0.036 0.000 2.586 114 A HA -0.036 4.284 4.320 0.000 0.000 0.231 114 A C 0.126 177.744 177.584 0.058 0.000 1.055 114 A CA 0.412 52.482 52.037 0.055 0.000 0.756 114 A CB 0.050 19.078 19.000 0.046 0.000 0.988 114 A HN 0.691 nan 8.150 nan 0.000 0.509 115 Q N 1.960 121.831 119.800 0.118 0.000 2.340 115 Q HA 0.415 4.755 4.340 0.000 0.000 0.268 115 Q C -2.695 173.373 176.000 0.112 0.000 1.031 115 Q CA -1.951 53.907 55.803 0.092 0.000 0.804 115 Q CB 2.691 31.526 28.738 0.161 0.000 1.286 115 Q HN 0.610 nan 8.270 nan 0.000 0.448 116 P HA 0.293 nan 4.420 nan 0.000 0.280 116 P C -1.167 175.891 177.300 -0.403 0.000 1.244 116 P CA -0.114 62.904 63.100 -0.136 0.000 0.784 116 P CB 0.499 32.116 31.700 -0.137 0.000 0.913 117 F N 1.989 121.622 119.950 -0.529 0.000 2.551 117 F HA 0.508 5.035 4.527 0.000 0.000 0.316 117 F C 0.750 176.222 175.800 -0.547 0.000 1.089 117 F CA -0.545 57.042 58.000 -0.688 0.000 0.915 117 F CB 2.648 40.818 39.000 -1.382 0.000 1.186 117 F HN 0.078 nan 8.300 nan 0.000 0.456 118 K N 3.303 123.648 120.400 -0.092 0.000 2.375 118 K HA 0.784 5.104 4.320 0.000 0.000 0.249 118 K C -1.398 175.294 176.600 0.153 0.000 0.942 118 K CA -0.731 55.583 56.287 0.043 0.000 0.806 118 K CB 2.938 35.452 32.500 0.023 0.000 1.227 118 K HN 0.512 nan 8.250 nan 0.000 0.430 119 I N 1.430 122.112 120.570 0.187 0.000 2.533 119 I HA 0.263 4.433 4.170 0.000 0.000 0.290 119 I C -0.982 175.173 176.117 0.063 0.000 1.056 119 I CA -0.585 60.808 61.300 0.155 0.000 1.057 119 I CB 2.352 40.467 38.000 0.191 0.000 1.240 119 I HN 0.600 nan 8.210 nan 0.000 0.423 120 E N 6.936 127.146 120.200 0.016 0.000 2.241 120 E HA 0.574 4.924 4.350 0.000 0.000 0.263 120 E C -1.592 174.957 176.600 -0.085 0.000 0.882 120 E CA -0.522 55.812 56.400 -0.110 0.000 0.769 120 E CB 1.844 31.489 29.700 -0.091 0.000 1.185 120 E HN 0.481 nan 8.360 nan 0.000 0.415 121 I N 4.334 124.843 120.570 -0.101 0.000 2.389 121 I HA 0.424 4.594 4.170 0.000 0.000 0.288 121 I C -0.005 176.075 176.117 -0.061 0.000 0.999 121 I CA -0.795 60.490 61.300 -0.024 0.000 1.129 121 I CB 1.473 39.516 38.000 0.071 0.000 1.288 121 I HN 0.307 nan 8.210 nan 0.000 0.444 122 R N 5.425 125.899 120.500 -0.044 0.000 2.338 122 R HA 0.620 4.960 4.340 0.000 0.000 0.317 122 R C -0.673 175.633 176.300 0.010 0.000 0.968 122 R CA -0.861 55.220 56.100 -0.033 0.000 0.849 122 R CB 2.233 32.514 30.300 -0.032 0.000 1.128 122 R HN 0.542 nan 8.270 nan 0.000 0.448 123 R N 1.755 122.277 120.500 0.037 0.000 2.538 123 R HA 0.237 4.577 4.340 0.000 0.000 0.292 123 R C -1.463 174.913 176.300 0.126 0.000 1.008 123 R CA -0.464 55.681 56.100 0.075 0.000 0.896 123 R CB 1.287 31.634 30.300 0.078 0.000 1.187 123 R HN 0.476 nan 8.270 nan 0.000 0.440 124 D N 3.223 123.690 120.400 0.112 0.000 2.198 124 D HA 0.347 4.987 4.640 0.000 0.000 0.247 124 D C -1.031 175.383 176.300 0.191 0.000 1.010 124 D CA 0.121 54.175 54.000 0.091 0.000 0.880 124 D CB 1.624 42.436 40.800 0.019 0.000 1.209 124 D HN 0.456 nan 8.370 nan 0.000 0.451 125 Y N -1.510 118.819 120.300 0.048 0.000 2.592 125 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 125 Y C -1.735 174.192 175.900 0.045 0.000 1.136 125 Y CA -1.254 56.874 58.100 0.047 0.000 1.042 125 Y CB 0.700 39.195 38.460 0.058 0.000 1.325 125 Y HN 0.189 nan 8.280 nan 0.000 0.457 126 L N 3.241 124.571 121.223 0.178 0.000 2.367 126 L HA 0.201 4.541 4.340 0.000 0.000 0.275 126 L C -0.218 176.766 176.870 0.191 0.000 1.129 126 L CA -0.155 54.723 54.840 0.064 0.000 0.839 126 L CB 0.625 42.730 42.059 0.076 0.000 1.133 126 L HN 0.738 nan 8.230 nan 0.000 0.453 127 D N 2.506 122.927 120.400 0.035 0.000 2.371 127 D HA 0.077 4.717 4.640 0.000 0.000 0.256 127 D C -0.472 175.927 176.300 0.165 0.000 1.193 127 D CA -0.317 53.785 54.000 0.170 0.000 0.881 127 D CB 0.715 41.517 40.800 0.004 0.000 1.143 127 D HN 0.427 nan 8.370 nan 0.000 0.473 128 D N 3.010 123.526 120.400 0.192 0.000 2.344 128 D HA 0.151 4.791 4.640 0.000 0.000 0.244 128 D C -1.654 174.722 176.300 0.126 0.000 1.134 128 D CA -1.191 52.892 54.000 0.139 0.000 0.930 128 D CB 0.638 41.504 40.800 0.109 0.000 1.175 128 D HN 0.181 nan 8.370 nan 0.000 0.437 129 P HA -0.065 nan 4.420 nan 0.000 0.237 129 P C 0.059 177.401 177.300 0.071 0.000 1.178 129 P CA 0.297 63.449 63.100 0.087 0.000 0.766 129 P CB 0.327 32.067 31.700 0.066 0.000 0.876 130 R N 0.707 121.248 120.500 0.068 0.000 3.127 130 R HA 0.114 4.454 4.340 0.000 0.000 0.290 130 R C 1.060 177.394 176.300 0.056 0.000 1.089 130 R CA 0.588 56.720 56.100 0.054 0.000 1.188 130 R CB -0.930 29.399 30.300 0.048 0.000 1.175 130 R HN 0.141 nan 8.270 nan 0.000 0.550 131 T N -2.540 112.040 114.554 0.043 0.000 2.813 131 T HA 0.218 4.568 4.350 0.000 0.000 0.297 131 T C 1.437 176.164 174.700 0.045 0.000 1.036 131 T CA -0.290 61.834 62.100 0.040 0.000 1.044 131 T CB 1.184 70.068 68.868 0.028 0.000 0.993 131 T HN 0.591 nan 8.240 nan 0.000 0.535 132 A N 0.906 123.752 122.820 0.043 0.000 1.948 132 A HA -0.053 4.267 4.320 0.000 0.000 0.220 132 A C 2.160 179.760 177.584 0.028 0.000 1.177 132 A CA 1.738 53.800 52.037 0.042 0.000 0.636 132 A CB -1.039 17.981 19.000 0.035 0.000 0.815 132 A HN 0.827 nan 8.150 nan 0.000 0.449 133 L N -0.464 120.771 121.223 0.020 0.000 2.056 133 L HA -0.008 4.332 4.340 0.000 0.000 0.207 133 L C 2.630 179.505 176.870 0.007 0.000 1.078 133 L CA 2.103 56.949 54.840 0.010 0.000 0.749 133 L CB -0.703 41.360 42.059 0.008 0.000 0.901 133 L HN 0.330 nan 8.230 nan 0.000 0.433 134 A N -1.072 121.757 122.820 0.016 0.000 2.067 134 A HA -0.161 4.159 4.320 0.000 0.000 0.219 134 A C 2.244 179.837 177.584 0.015 0.000 1.158 134 A CA 1.469 53.514 52.037 0.014 0.000 0.661 134 A CB -0.420 18.594 19.000 0.022 0.000 0.801 134 A HN 0.512 nan 8.150 nan 0.000 0.452 135 K N -0.211 120.208 120.400 0.031 0.000 2.116 135 K HA -0.010 4.310 4.320 0.000 0.000 0.203 135 K C 2.236 178.832 176.600 -0.006 0.000 1.052 135 K CA 1.317 57.631 56.287 0.044 0.000 0.952 135 K CB -0.107 32.444 32.500 0.084 0.000 0.729 135 K HN 0.394 nan 8.250 nan 0.000 0.446 136 S N 1.265 116.956 115.700 -0.014 0.000 2.368 136 S HA -0.100 4.370 4.470 0.000 0.000 0.224 136 S C 1.855 176.426 174.600 -0.049 0.000 1.029 136 S CA 1.124 59.303 58.200 -0.035 0.000 0.988 136 S CB -0.165 63.022 63.200 -0.023 0.000 0.838 136 S HN 0.263 nan 8.310 nan 0.000 0.462 137 R N 1.338 121.815 120.500 -0.038 0.000 2.091 137 R HA -0.025 4.315 4.340 0.000 0.000 0.238 137 R C 1.494 177.752 176.300 -0.070 0.000 1.136 137 R CA 0.983 57.056 56.100 -0.045 0.000 0.959 137 R CB -0.228 30.054 30.300 -0.030 0.000 0.856 137 R HN 0.557 nan 8.270 nan 0.000 0.437 141 L N 0.796 121.948 121.223 -0.119 0.000 2.017 141 L HA -0.112 4.228 4.340 0.000 0.000 0.208 141 L C 1.706 178.502 176.870 -0.124 0.000 1.073 141 L CA 0.994 55.768 54.840 -0.110 0.000 0.745 141 L CB -0.360 41.638 42.059 -0.103 0.000 0.894 141 L HN 0.204 nan 8.230 nan 0.000 0.432 142 L N -0.897 120.231 121.223 -0.158 0.000 2.083 142 L HA -0.153 4.187 4.340 0.000 0.000 0.209 142 L C 2.478 179.263 176.870 -0.141 0.000 1.083 142 L CA 1.332 56.083 54.840 -0.148 0.000 0.752 142 L CB -1.183 40.760 42.059 -0.193 0.000 0.899 142 L HN 0.024 nan 8.230 nan 0.000 0.433 143 V N -0.236 119.583 119.914 -0.158 0.000 2.343 143 V HA -0.292 3.828 4.120 0.000 0.000 0.247 143 V C 2.497 178.451 176.094 -0.234 0.000 1.051 143 V CA 1.506 63.682 62.300 -0.207 0.000 1.036 143 V CB -0.553 31.158 31.823 -0.188 0.000 0.654 143 V HN 0.465 nan 8.190 nan 0.000 0.451 144 K N -0.092 120.209 120.400 -0.165 0.000 2.152 144 K HA -0.134 4.186 4.320 0.000 0.000 0.206 144 K C 1.006 177.531 176.600 -0.126 0.000 1.048 144 K CA 0.883 57.087 56.287 -0.139 0.000 0.933 144 K CB -0.114 32.328 32.500 -0.096 0.000 0.721 144 K HN 0.616 nan 8.250 nan 0.000 0.447 148 I N 2.300 122.841 120.570 -0.050 0.000 2.163 148 I HA -0.204 3.966 4.170 0.000 0.000 0.240 148 I C 2.157 178.268 176.117 -0.009 0.000 1.081 148 I CA 1.765 63.048 61.300 -0.029 0.000 1.353 148 I CB -0.985 36.994 38.000 -0.036 0.000 1.054 148 I HN 0.281 nan 8.210 nan 0.000 0.407 149 Q N 0.578 120.378 119.800 0.000 0.000 2.112 149 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 149 Q C 2.406 178.427 176.000 0.035 0.000 0.987 149 Q CA 2.020 57.833 55.803 0.017 0.000 0.858 149 Q CB -0.255 28.499 28.738 0.026 0.000 0.905 149 Q HN 0.571 nan 8.270 nan 0.000 0.420 150 A N 1.213 124.081 122.820 0.080 0.000 1.858 150 A HA -0.144 4.176 4.320 0.000 0.000 0.216 150 A C 2.357 179.936 177.584 -0.008 0.000 1.190 150 A CA 1.648 53.742 52.037 0.094 0.000 0.617 150 A CB -0.995 18.170 19.000 0.275 0.000 0.827 150 A HN 0.410 nan 8.150 nan 0.000 0.443 151 A N 0.118 122.933 122.820 -0.008 0.000 1.892 151 A HA -0.264 4.056 4.320 0.000 0.000 0.218 151 A C 1.809 179.341 177.584 -0.087 0.000 1.188 151 A CA 2.102 54.101 52.037 -0.064 0.000 0.631 151 A CB -0.742 18.234 19.000 -0.040 0.000 0.822 151 A HN 0.518 nan 8.150 nan 0.000 0.447 152 D N -1.038 119.330 120.400 -0.052 0.000 2.117 152 D HA -0.135 4.505 4.640 0.000 0.000 0.197 152 D C 2.112 178.376 176.300 -0.059 0.000 0.987 152 D CA 1.504 55.474 54.000 -0.050 0.000 0.829 152 D CB -0.317 40.467 40.800 -0.027 0.000 0.961 152 D HN 0.373 nan 8.370 nan 0.000 0.460 153 R N 0.981 121.455 120.500 -0.043 0.000 2.083 153 R HA -0.097 4.243 4.340 0.000 0.000 0.237 153 R C 2.380 178.630 176.300 -0.084 0.000 1.137 153 R CA 0.899 56.986 56.100 -0.023 0.000 0.951 153 R CB -0.673 29.643 30.300 0.026 0.000 0.851 153 R HN 0.179 nan 8.270 nan 0.000 0.434 154 I N 0.214 120.638 120.570 -0.244 0.000 2.091 154 I HA -0.369 3.801 4.170 0.000 0.000 0.239 154 I C 2.162 178.094 176.117 -0.310 0.000 1.061 154 I CA 1.643 62.609 61.300 -0.556 0.000 1.317 154 I CB -0.465 37.052 38.000 -0.805 0.000 1.031 154 I HN 0.197 nan 8.210 nan 0.000 0.401 155 L N 0.071 121.169 121.223 -0.208 0.000 2.017 155 L HA -0.255 4.086 4.340 0.000 0.000 0.208 155 L C 2.725 179.546 176.870 -0.082 0.000 1.073 155 L CA 1.586 56.348 54.840 -0.131 0.000 0.745 155 L CB -0.822 41.179 42.059 -0.096 0.000 0.894 155 L HN 0.334 nan 8.230 nan 0.000 0.432 156 Q N 0.523 120.287 119.800 -0.059 0.000 2.096 156 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 156 Q C 1.541 177.535 176.000 -0.010 0.000 0.982 156 Q CA 1.442 57.230 55.803 -0.024 0.000 0.850 156 Q CB -0.297 28.435 28.738 -0.009 0.000 0.901 156 Q HN 0.350 nan 8.270 nan 0.000 0.422 160 S N 0.751 116.462 115.700 0.019 0.000 2.382 160 S HA -0.131 4.339 4.470 0.000 0.000 0.228 160 S C 2.118 176.750 174.600 0.054 0.000 1.027 160 S CA 2.274 60.498 58.200 0.040 0.000 0.991 160 S CB -0.461 62.774 63.200 0.057 0.000 0.823 160 S HN 1.044 nan 8.310 nan 0.000 0.469 161 T N 0.327 114.918 114.554 0.061 0.000 3.023 161 T HA 0.080 4.430 4.350 0.000 0.000 0.266 161 T C 1.429 176.169 174.700 0.067 0.000 1.093 161 T CA 0.792 62.946 62.100 0.090 0.000 1.129 161 T CB -0.223 68.728 68.868 0.137 0.000 0.899 161 T HN 0.403 nan 8.240 nan 0.000 0.491 162 E N 0.365 120.592 120.200 0.046 0.000 2.072 162 E HA -0.009 4.342 4.350 0.000 0.000 0.190 162 E C 2.167 178.806 176.600 0.065 0.000 0.982 162 E CA 0.940 57.367 56.400 0.046 0.000 0.803 162 E CB -0.228 29.488 29.700 0.027 0.000 0.755 162 E HN 0.333 nan 8.360 nan 0.000 0.453 163 V N 1.579 121.532 119.914 0.065 0.000 3.305 163 V HA -0.163 3.957 4.120 0.000 0.000 0.269 163 V C 1.077 177.255 176.094 0.140 0.000 1.157 163 V CA 1.490 63.846 62.300 0.094 0.000 1.157 163 V CB -0.540 31.326 31.823 0.072 0.000 0.772 163 V HN 0.264 nan 8.190 nan 0.000 0.498 164 N N -0.558 118.196 118.700 0.090 0.000 2.387 164 N HA -0.003 4.737 4.740 0.000 0.000 0.176 164 N C 1.509 177.110 175.510 0.152 0.000 1.022 164 N CA 0.683 53.753 53.050 0.033 0.000 0.883 164 N CB 0.017 38.497 38.487 -0.012 0.000 1.019 164 N HN 0.363 nan 8.380 nan 0.000 0.435 165 L N 2.410 123.712 121.223 0.132 0.000 2.450 165 L HA -0.057 4.283 4.340 0.000 0.000 0.224 165 L C 1.311 178.277 176.870 0.160 0.000 1.149 165 L CA 1.403 56.318 54.840 0.124 0.000 0.816 165 L CB -0.343 41.764 42.059 0.080 0.000 0.932 165 L HN 0.116 nan 8.230 nan 0.000 0.449 166 E N -1.234 119.103 120.200 0.229 0.000 2.515 166 E HA -0.106 4.244 4.350 0.000 0.000 0.201 166 E C -0.226 176.317 176.600 -0.096 0.000 1.071 166 E CA 0.210 56.654 56.400 0.072 0.000 0.880 166 E CB -0.108 29.594 29.700 0.003 0.000 0.828 166 E HN 0.633 nan 8.360 nan 0.000 0.540 167 H N 0.000 119.078 119.070 0.013 0.000 2.539 167 H HA 0.000 4.556 4.556 0.000 0.000 0.296 167 H CA 0.000 56.055 56.048 0.011 0.000 1.023 167 H CB 0.000 29.769 29.762 0.011 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496