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 2a8t_1_A DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKCVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLCNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS HR 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.275 177.300 -0.042 0.000 1.155 18 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 18 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 19 R N 1.131 121.605 120.500 -0.043 0.000 2.626 19 R HA 0.793 5.134 4.340 0.001 0.000 0.274 19 R C -0.252 176.026 176.300 -0.038 0.000 1.031 19 R CA -0.033 56.046 56.100 -0.035 0.000 0.898 19 R CB 0.878 31.164 30.300 -0.023 0.000 1.222 19 R HN 1.023 nan 8.270 nan 0.000 0.455 20 N N 1.632 120.311 118.700 -0.035 0.000 2.492 20 N HA 0.291 5.031 4.740 0.001 0.000 0.262 20 N C -0.706 174.799 175.510 -0.008 0.000 1.202 20 N CA 0.425 53.456 53.050 -0.032 0.000 0.926 20 N CB 0.557 39.026 38.487 -0.030 0.000 1.078 20 N HN 0.649 nan 8.380 nan 0.000 0.454 21 I N 0.849 121.424 120.570 0.008 0.000 2.827 21 I HA 0.295 4.466 4.170 0.001 0.000 0.298 21 I C 0.001 176.165 176.117 0.080 0.000 1.235 21 I CA -0.461 60.861 61.300 0.037 0.000 1.021 21 I CB 1.737 39.758 38.000 0.035 0.000 1.259 21 I HN 0.603 nan 8.210 nan 0.000 0.427 22 S N 5.063 120.813 115.700 0.083 0.000 2.573 22 S HA 0.171 4.642 4.470 0.001 0.000 0.277 22 S C 1.050 175.733 174.600 0.138 0.000 1.346 22 S CA 0.089 58.354 58.200 0.108 0.000 1.034 22 S CB 0.527 63.769 63.200 0.070 0.000 0.879 22 S HN 0.816 nan 8.310 nan 0.000 0.528 23 R N 0.934 121.516 120.500 0.137 0.000 2.073 23 R HA -0.080 4.260 4.340 0.001 0.000 0.234 23 R C 2.313 178.618 176.300 0.008 0.000 1.134 23 R CA 2.194 58.317 56.100 0.038 0.000 0.952 23 R CB -0.743 29.357 30.300 -0.334 0.000 0.850 23 R HN 0.842 nan 8.270 nan 0.000 0.433 24 E N 1.171 121.365 120.200 -0.011 0.000 2.085 24 E HA -0.254 4.096 4.350 0.001 0.000 0.194 24 E C 1.714 178.331 176.600 0.027 0.000 0.994 24 E CA 1.587 57.982 56.400 -0.008 0.000 0.801 24 E CB -0.684 29.010 29.700 -0.009 0.000 0.743 24 E HN 0.733 nan 8.360 nan 0.000 0.453 25 E N 0.209 120.439 120.200 0.049 0.000 2.152 25 E HA -0.146 4.204 4.350 0.001 0.000 0.192 25 E C 2.436 179.089 176.600 0.089 0.000 0.983 25 E CA 1.286 57.721 56.400 0.058 0.000 0.818 25 E CB -0.017 29.715 29.700 0.053 0.000 0.758 25 E HN 0.643 nan 8.360 nan 0.000 0.467 26 S N 0.136 115.917 115.700 0.134 0.000 2.387 26 S HA -0.122 4.349 4.470 0.001 0.000 0.226 26 S C 2.365 177.147 174.600 0.302 0.000 1.026 26 S CA 1.122 59.452 58.200 0.216 0.000 0.972 26 S CB -0.769 62.617 63.200 0.310 0.000 0.814 26 S HN 0.292 nan 8.310 nan 0.000 0.477 27 L N 0.621 121.961 121.223 0.196 0.000 2.291 27 L HA 0.407 4.748 4.340 0.001 0.000 0.214 27 L C 2.937 179.854 176.870 0.078 0.000 1.120 27 L CA 1.792 56.684 54.840 0.087 0.000 0.799 27 L CB -2.414 39.617 42.059 -0.046 0.000 0.925 27 L HN 0.779 nan 8.230 nan 0.000 0.446 28 Q N -0.743 119.104 119.800 0.078 0.000 2.403 28 Q HA 0.612 4.952 4.340 0.001 0.000 0.203 28 Q C 1.123 177.167 176.000 0.073 0.000 0.932 28 Q CA 0.899 56.737 55.803 0.058 0.000 0.945 28 Q CB -1.183 27.578 28.738 0.038 0.000 1.045 28 Q HN 1.673 nan 8.270 nan 0.000 0.511 29 L N 1.477 122.766 121.223 0.110 0.000 2.328 29 L HA 0.801 5.141 4.340 0.001 0.000 0.280 29 L C 0.510 177.446 176.870 0.109 0.000 1.111 29 L CA -0.231 54.665 54.840 0.094 0.000 0.909 29 L CB -0.957 41.151 42.059 0.083 0.000 1.277 29 L HN 0.631 nan 8.230 nan 0.000 0.433 30 E N 1.184 121.432 120.200 0.079 0.000 2.398 30 E HA 0.518 4.868 4.350 0.001 0.000 0.263 30 E C 1.567 178.204 176.600 0.061 0.000 1.046 30 E CA 0.374 56.819 56.400 0.074 0.000 0.908 30 E CB 0.722 30.452 29.700 0.050 0.000 0.963 30 E HN 2.591 nan 8.360 nan 0.000 0.431 31 G N -2.027 106.810 108.800 0.062 0.000 2.241 31 G HA2 0.020 3.980 3.960 0.001 0.000 0.244 31 G HA3 0.020 3.980 3.960 0.001 0.000 0.244 31 G C 0.662 175.586 174.900 0.040 0.000 0.998 31 G CA 0.547 45.673 45.100 0.043 0.000 0.621 31 G HN 2.125 nan 8.290 nan 0.000 0.519 32 Y N 0.363 120.690 120.300 0.045 0.000 2.301 32 Y HA 0.837 5.387 4.550 0.001 0.000 0.325 32 Y C 0.522 176.430 175.900 0.014 0.000 1.203 32 Y CA 0.292 58.386 58.100 -0.010 0.000 1.255 32 Y CB 0.193 38.600 38.460 -0.089 0.000 1.232 32 Y HN 1.238 nan 8.280 nan 0.000 0.501 33 K N 2.231 122.635 120.400 0.007 0.000 2.110 33 K HA 0.584 4.904 4.320 0.001 0.000 0.263 33 K C -0.738 175.885 176.600 0.037 0.000 0.975 33 K CA -0.465 55.897 56.287 0.124 0.000 0.895 33 K CB 0.413 33.035 32.500 0.203 0.000 1.060 33 K HN 0.992 nan 8.250 nan 0.000 0.448 34 H N -0.279 118.954 119.070 0.273 0.000 2.489 34 H HA 0.683 5.239 4.556 0.001 0.000 0.343 34 H C -0.828 174.671 175.328 0.285 0.000 1.086 34 H CA -0.565 55.644 56.048 0.269 0.000 1.198 34 H CB 2.019 31.961 29.762 0.300 0.000 1.490 34 H HN 0.868 nan 8.280 nan 0.000 0.504 35 A N 2.116 125.099 122.820 0.272 0.000 2.435 35 A HA 0.601 4.921 4.320 0.001 0.000 0.304 35 A C -0.880 176.827 177.584 0.205 0.000 1.064 35 A CA -0.490 51.615 52.037 0.115 0.000 0.727 35 A CB 1.179 20.118 19.000 -0.101 0.000 1.284 35 A HN 0.730 nan 8.150 nan 0.000 0.415 36 C N 1.067 120.374 119.300 0.012 0.000 2.441 36 C HA 0.817 5.277 4.460 0.001 0.000 0.318 36 C C -0.403 174.454 174.990 -0.223 0.000 1.222 36 C CA -0.336 58.754 59.018 0.121 0.000 1.474 36 C CB 0.289 28.092 27.740 0.104 0.000 2.125 36 C HN 0.997 nan 8.230 nan 0.000 0.479 37 H N 0.370 119.619 119.070 0.297 0.000 2.821 37 H HA 0.784 5.340 4.556 0.000 0.000 0.373 37 H C -0.320 175.164 175.328 0.260 0.000 1.165 37 H CA -0.104 56.111 56.048 0.279 0.000 1.154 37 H CB 1.620 31.587 29.762 0.343 0.000 1.765 37 H HN 0.883 nan 8.280 nan 0.000 0.549 38 A N 1.792 124.781 122.820 0.281 0.000 2.422 38 A HA 0.517 4.837 4.320 0.001 0.000 0.302 38 A C -1.628 175.988 177.584 0.053 0.000 1.041 38 A CA -0.645 51.417 52.037 0.042 0.000 0.708 38 A CB 1.053 20.066 19.000 0.022 0.000 1.257 38 A HN 0.526 nan 8.150 nan 0.000 0.414 39 L N 3.542 124.645 121.223 -0.201 0.000 2.255 39 L HA 0.579 4.920 4.340 0.001 0.000 0.289 39 L C -1.011 175.943 176.870 0.139 0.000 1.046 39 L CA -0.048 54.821 54.840 0.048 0.000 0.816 39 L CB 0.170 42.210 42.059 -0.031 0.000 1.197 39 L HN 0.573 nan 8.230 nan 0.000 0.427 40 L N 6.319 127.664 121.223 0.204 0.000 2.289 40 L HA 0.572 4.912 4.340 0.001 0.000 0.285 40 L C -0.568 176.430 176.870 0.213 0.000 1.049 40 L CA -0.708 54.220 54.840 0.148 0.000 0.804 40 L CB 1.051 43.168 42.059 0.097 0.000 1.195 40 L HN 0.833 nan 8.230 nan 0.000 0.428 41 H N 1.423 120.521 119.070 0.046 0.000 3.008 41 H HA 0.906 5.462 4.556 0.001 0.000 0.354 41 H C -1.488 173.855 175.328 0.025 0.000 1.252 41 H CA -0.921 55.153 56.048 0.043 0.000 1.117 41 H CB 1.896 31.685 29.762 0.045 0.000 1.857 41 H HN 0.689 nan 8.280 nan 0.000 0.547 42 A N 1.623 124.484 122.820 0.068 0.000 2.574 42 A HA 0.581 4.901 4.320 0.001 0.000 0.297 42 A C -3.130 174.496 177.584 0.070 0.000 1.062 42 A CA -1.805 50.234 52.037 0.005 0.000 0.686 42 A CB 1.387 20.380 19.000 -0.012 0.000 1.285 42 A HN 0.624 nan 8.150 nan 0.000 0.403 43 P HA 0.362 nan 4.420 nan 0.000 0.274 43 P C -0.276 177.043 177.300 0.032 0.000 1.231 43 P CA 0.064 63.195 63.100 0.051 0.000 0.790 43 P CB 1.511 33.232 31.700 0.035 0.000 0.951 44 S N 0.743 116.460 115.700 0.029 0.000 2.540 44 S HA 0.234 4.705 4.470 0.001 0.000 0.275 44 S C 0.284 174.890 174.600 0.010 0.000 1.123 44 S CA -0.561 57.649 58.200 0.017 0.000 0.907 44 S CB 1.072 64.283 63.200 0.019 0.000 1.081 44 S HN 0.231 nan 8.310 nan 0.000 0.476 45 Q N 1.791 121.593 119.800 0.003 0.000 2.319 45 Q HA 0.349 4.689 4.340 0.001 0.000 0.202 45 Q C 0.696 176.689 176.000 -0.012 0.000 0.896 45 Q CA 0.119 55.920 55.803 -0.003 0.000 0.942 45 Q CB 0.142 28.879 28.738 -0.003 0.000 1.083 45 Q HN 0.701 nan 8.270 nan 0.000 0.510 46 A N 1.453 124.264 122.820 -0.016 0.000 2.407 46 A HA 0.327 4.648 4.320 0.001 0.000 0.248 46 A C -0.128 177.422 177.584 -0.056 0.000 1.082 46 A CA 0.018 52.035 52.037 -0.033 0.000 0.785 46 A CB 0.387 19.366 19.000 -0.034 0.000 1.020 46 A HN 0.058 nan 8.150 nan 0.000 0.489 47 K N 1.211 121.566 120.400 -0.075 0.000 2.413 47 K HA 0.395 4.716 4.320 0.001 0.000 0.257 47 K C -1.092 175.399 176.600 -0.181 0.000 0.946 47 K CA -0.693 55.526 56.287 -0.113 0.000 0.823 47 K CB 1.871 34.329 32.500 -0.070 0.000 1.109 47 K HN 0.569 nan 8.250 nan 0.000 0.427 48 L N 4.757 125.784 121.223 -0.326 0.000 2.462 48 L HA 0.130 4.470 4.340 0.001 0.000 0.272 48 L C -0.281 176.315 176.870 -0.457 0.000 1.166 48 L CA 0.834 55.331 54.840 -0.571 0.000 0.880 48 L CB -0.740 40.781 42.059 -0.896 0.000 1.142 48 L HN 0.769 nan 8.230 nan 0.000 0.473 49 F N 3.546 123.442 119.950 -0.090 0.000 3.100 49 F HA -0.317 4.210 4.527 -0.000 0.000 0.283 49 F C 0.918 176.685 175.800 -0.056 0.000 0.900 49 F CA 0.534 58.496 58.000 -0.064 0.000 1.010 49 F CB -1.882 37.079 39.000 -0.064 0.000 1.029 49 F HN 0.724 nan 8.300 nan 0.000 0.637 50 D N -0.986 119.441 120.400 0.046 0.000 2.882 50 D HA -0.256 4.384 4.640 0.001 0.000 0.229 50 D C 1.270 177.579 176.300 0.014 0.000 1.167 50 D CA 1.500 55.511 54.000 0.018 0.000 0.759 50 D CB -0.747 40.072 40.800 0.032 0.000 1.088 50 D HN 0.795 nan 8.370 nan 0.000 0.425 51 R N -0.838 119.664 120.500 0.002 0.000 2.840 51 R HA 0.122 4.462 4.340 0.001 0.000 0.173 51 R C -0.099 176.176 176.300 -0.040 0.000 0.791 51 R CA 0.070 56.174 56.100 0.005 0.000 1.069 51 R CB 0.838 31.171 30.300 0.056 0.000 1.537 51 R HN -0.022 nan 8.270 nan 0.000 0.609 52 V N 4.948 124.795 119.914 -0.111 0.000 2.334 52 V HA 0.348 4.468 4.120 0.001 0.000 0.267 52 V C -2.366 173.598 176.094 -0.217 0.000 1.040 52 V CA -1.838 60.347 62.300 -0.192 0.000 0.866 52 V CB 1.063 32.662 31.823 -0.374 0.000 1.019 52 V HN 0.183 nan 8.190 nan 0.000 0.468 53 P HA 0.122 nan 4.420 nan 0.000 0.264 53 P C 1.006 178.290 177.300 -0.027 0.000 1.193 53 P CA -0.071 62.994 63.100 -0.058 0.000 0.763 53 P CB 0.619 32.311 31.700 -0.013 0.000 0.810 54 I N 3.056 123.614 120.570 -0.020 0.000 2.315 54 I HA -0.188 3.982 4.170 0.001 0.000 0.248 54 I C 1.867 178.033 176.117 0.081 0.000 1.117 54 I CA 1.300 62.639 61.300 0.065 0.000 1.404 54 I CB -1.052 36.964 38.000 0.027 0.000 1.071 54 I HN 0.622 nan 8.210 nan 0.000 0.419 55 R N -0.577 119.949 120.500 0.043 0.000 1.384 55 R HA -0.254 4.086 4.340 0.001 0.000 0.053 55 R C 1.017 177.341 176.300 0.039 0.000 0.951 55 R CA 2.070 58.192 56.100 0.037 0.000 1.970 55 R CB -0.979 29.345 30.300 0.040 0.000 0.294 55 R HN 0.314 nan 8.270 nan 0.000 0.723 56 R N 0.425 120.952 120.500 0.045 0.000 2.594 56 R HA 0.421 4.762 4.340 0.001 0.000 0.265 56 R C -1.603 174.729 176.300 0.053 0.000 1.070 56 R CA -0.482 55.653 56.100 0.058 0.000 0.909 56 R CB 2.326 32.664 30.300 0.062 0.000 1.243 56 R HN -0.017 nan 8.270 nan 0.000 0.455 57 V N 5.203 125.159 119.914 0.071 0.000 2.364 57 V HA 0.385 4.506 4.120 0.001 0.000 0.272 57 V C -0.635 175.523 176.094 0.107 0.000 1.036 57 V CA -0.567 61.772 62.300 0.064 0.000 0.880 57 V CB 1.126 32.981 31.823 0.053 0.000 0.991 57 V HN 0.479 nan 8.190 nan 0.000 0.460 58 L N 6.317 127.589 121.223 0.082 0.000 2.325 58 L HA 0.525 4.865 4.340 0.001 0.000 0.281 58 L C -0.232 176.721 176.870 0.138 0.000 1.004 58 L CA 0.001 54.923 54.840 0.138 0.000 0.823 58 L CB 1.665 43.784 42.059 0.100 0.000 1.236 58 L HN 0.453 nan 8.230 nan 0.000 0.415 59 L N 4.653 125.997 121.223 0.201 0.000 2.276 59 L HA 0.526 4.867 4.340 0.001 0.000 0.286 59 L C 0.107 177.110 176.870 0.222 0.000 1.061 59 L CA 0.079 55.028 54.840 0.180 0.000 0.807 59 L CB 0.934 43.093 42.059 0.166 0.000 1.177 59 L HN 0.639 nan 8.230 nan 0.000 0.429 60 M N 3.909 123.577 119.600 0.115 0.000 2.777 60 M HA 0.672 5.153 4.480 0.001 0.000 0.288 60 M C -0.690 175.639 176.300 0.048 0.000 1.181 60 M CA -0.807 54.503 55.300 0.018 0.000 0.758 60 M CB 2.573 35.128 32.600 -0.076 0.000 1.757 60 M HN 0.547 nan 8.290 nan 0.000 0.453 61 M N 0.526 120.128 119.600 0.004 0.000 2.569 61 M HA 0.638 5.119 4.480 0.001 0.000 0.279 61 M C -1.289 174.991 176.300 -0.034 0.000 1.253 61 M CA -0.946 54.368 55.300 0.023 0.000 0.867 61 M CB 2.260 34.901 32.600 0.068 0.000 1.727 61 M HN 0.567 nan 8.290 nan 0.000 0.467 62 M N 2.364 121.949 119.600 -0.025 0.000 2.146 62 M HA 0.479 4.959 4.480 0.001 0.000 0.357 62 M C -0.883 175.391 176.300 -0.042 0.000 1.261 62 M CA 0.314 55.572 55.300 -0.070 0.000 1.106 62 M CB 0.668 33.234 32.600 -0.057 0.000 1.612 62 M HN 0.728 nan 8.290 nan 0.000 0.470 63 R N 3.814 124.255 120.500 -0.098 0.000 2.528 63 R HA 0.335 4.676 4.340 0.001 0.000 0.271 63 R C 0.812 177.047 176.300 -0.109 0.000 1.056 63 R CA -0.292 55.756 56.100 -0.086 0.000 1.117 63 R CB 0.232 30.392 30.300 -0.233 0.000 1.085 63 R HN 0.849 nan 8.270 nan 0.000 0.530 64 F N 0.473 120.413 119.950 -0.017 0.000 2.271 64 F HA -0.212 4.315 4.527 0.000 0.000 0.302 64 F C 1.061 176.848 175.800 -0.021 0.000 1.063 64 F CA 1.260 59.249 58.000 -0.019 0.000 1.362 64 F CB -0.413 38.585 39.000 -0.003 0.000 1.060 64 F HN 0.517 nan 8.300 nan 0.000 0.521 65 D N -0.975 118.911 120.400 -0.857 0.000 2.340 65 D HA 0.219 4.860 4.640 0.001 0.000 0.217 65 D C 1.831 177.943 176.300 -0.313 0.000 1.081 65 D CA 0.382 54.021 54.000 -0.602 0.000 0.842 65 D CB -0.172 40.141 40.800 -0.813 0.000 0.934 65 D HN 0.495 nan 8.370 nan 0.000 0.511 66 G N 0.247 108.896 108.800 -0.251 0.000 2.159 66 G HA2 -0.308 3.653 3.960 0.001 0.000 0.256 66 G HA3 -0.308 3.653 3.960 0.001 0.000 0.256 66 G C 0.195 174.963 174.900 -0.221 0.000 0.977 66 G CA -0.040 44.948 45.100 -0.186 0.000 0.652 66 G HN 0.480 nan 8.290 nan 0.000 0.531 67 R N -0.713 119.629 120.500 -0.263 0.000 2.787 67 R HA 0.744 5.084 4.340 0.001 0.000 0.271 67 R C 0.399 176.515 176.300 -0.307 0.000 0.993 67 R CA -0.933 54.995 56.100 -0.287 0.000 0.993 67 R CB 1.221 31.373 30.300 -0.247 0.000 1.155 67 R HN 0.165 nan 8.270 nan 0.000 0.486 68 L N 0.794 121.758 121.223 -0.432 0.000 2.375 68 L HA 0.593 4.933 4.340 0.001 0.000 0.271 68 L C 0.709 177.430 176.870 -0.250 0.000 1.107 68 L CA -0.131 54.456 54.840 -0.421 0.000 0.806 68 L CB 1.302 42.883 42.059 -0.797 0.000 1.146 68 L HN 0.824 nan 8.230 nan 0.000 0.447 69 G N 1.231 109.916 108.800 -0.191 0.000 2.600 69 G HA2 0.537 4.497 3.960 0.001 0.000 0.293 69 G HA3 0.537 4.497 3.960 0.001 0.000 0.293 69 G C -1.693 173.086 174.900 -0.202 0.000 1.408 69 G CA -0.636 44.362 45.100 -0.170 0.000 0.782 69 G HN 0.231 nan 8.290 nan 0.000 0.482 70 F N 1.494 121.502 119.950 0.098 0.000 2.377 70 F HA 0.487 5.015 4.527 0.000 0.000 0.328 70 F C -1.354 174.609 175.800 0.272 0.000 1.094 70 F CA -1.674 56.454 58.000 0.212 0.000 1.093 70 F CB 1.827 41.022 39.000 0.325 0.000 1.214 70 F HN 0.127 nan 8.300 nan 0.000 0.518 71 P HA 0.351 nan 4.420 nan 0.000 0.269 71 P C 0.037 177.549 177.300 0.354 0.000 1.215 71 P CA 0.196 63.497 63.100 0.335 0.000 0.780 71 P CB 1.027 32.864 31.700 0.229 0.000 0.898 72 G N -0.574 108.346 108.800 0.199 0.000 2.316 72 G HA2 0.448 4.408 3.960 0.001 0.000 0.349 72 G HA3 0.448 4.408 3.960 0.001 0.000 0.349 72 G C -0.602 174.181 174.900 -0.195 0.000 1.274 72 G CA 0.180 45.230 45.100 -0.082 0.000 1.018 72 G HN 0.929 nan 8.290 nan 0.000 0.486 73 G N -2.152 106.344 108.800 -0.508 0.000 2.367 73 G HA2 0.555 4.516 3.960 0.001 0.000 0.272 73 G HA3 0.555 4.516 3.960 0.001 0.000 0.272 73 G C -0.897 173.895 174.900 -0.181 0.000 1.271 73 G CA -0.131 44.805 45.100 -0.273 0.000 0.893 73 G HN 1.248 nan 8.290 nan 0.000 0.485 74 F N 0.506 120.492 119.950 0.061 0.000 2.608 74 F HA 0.433 4.960 4.527 0.001 0.000 0.380 74 F C 1.175 177.011 175.800 0.059 0.000 1.083 74 F CA 1.085 59.135 58.000 0.082 0.000 1.266 74 F CB 0.619 39.670 39.000 0.086 0.000 1.076 74 F HN 0.642 nan 8.300 nan 0.000 0.574 75 V N 3.691 123.781 119.914 0.294 0.000 2.483 75 V HA 0.319 4.440 4.120 0.001 0.000 0.297 75 V C -0.552 175.650 176.094 0.180 0.000 1.027 75 V CA -1.019 61.388 62.300 0.179 0.000 0.855 75 V CB 1.531 33.430 31.823 0.126 0.000 0.995 75 V HN 0.618 nan 8.190 nan 0.000 0.424 76 D N 3.557 124.024 120.400 0.112 0.000 2.371 76 D HA 0.189 4.830 4.640 0.001 0.000 0.256 76 D C 1.184 177.501 176.300 0.027 0.000 1.193 76 D CA 0.547 54.593 54.000 0.077 0.000 0.881 76 D CB 1.747 42.575 40.800 0.045 0.000 1.143 76 D HN 0.655 nan 8.370 nan 0.000 0.473 77 T N 3.375 117.930 114.554 0.001 0.000 2.985 77 T HA -0.071 4.279 4.350 0.001 0.000 0.266 77 T C 2.100 176.766 174.700 -0.057 0.000 1.076 77 T CA 1.324 63.370 62.100 -0.090 0.000 1.135 77 T CB 0.114 68.838 68.868 -0.240 0.000 0.890 77 T HN 0.515 nan 8.240 nan 0.000 0.480 78 R N 1.785 122.272 120.500 -0.021 0.000 2.193 78 R HA 0.010 4.350 4.340 0.001 0.000 0.213 78 R C 1.905 178.196 176.300 -0.014 0.000 1.055 78 R CA 1.362 57.453 56.100 -0.015 0.000 0.995 78 R CB -1.187 29.112 30.300 -0.001 0.000 0.893 78 R HN 0.530 nan 8.270 nan 0.000 0.459 79 D N -0.155 120.240 120.400 -0.009 0.000 2.087 79 D HA 0.109 4.749 4.640 0.001 0.000 0.218 79 D C 0.975 177.265 176.300 -0.017 0.000 0.982 79 D CA 2.630 56.625 54.000 -0.008 0.000 0.900 79 D CB -0.263 40.538 40.800 0.001 0.000 1.072 79 D HN 0.406 nan 8.370 nan 0.000 0.459 80 I N -0.808 119.749 120.570 -0.021 0.000 3.567 80 I HA 0.442 4.612 4.170 0.001 0.000 0.302 80 I C 0.660 176.750 176.117 -0.044 0.000 1.158 80 I CA -0.154 61.128 61.300 -0.030 0.000 1.027 80 I CB 0.741 38.726 38.000 -0.025 0.000 1.363 80 I HN 0.320 nan 8.210 nan 0.000 0.480 81 S N -0.012 115.659 115.700 -0.048 0.000 2.580 81 S HA 0.411 4.881 4.470 0.001 0.000 0.266 81 S C 1.023 175.584 174.600 -0.065 0.000 1.354 81 S CA 0.205 58.367 58.200 -0.063 0.000 1.008 81 S CB 0.272 63.441 63.200 -0.052 0.000 0.898 81 S HN 0.923 nan 8.310 nan 0.000 0.555 82 L N 0.346 121.519 121.223 -0.083 0.000 2.191 82 L HA -0.110 4.231 4.340 0.001 0.000 0.212 82 L C 2.562 179.400 176.870 -0.053 0.000 1.103 82 L CA 1.361 56.164 54.840 -0.061 0.000 0.769 82 L CB -0.675 41.312 42.059 -0.120 0.000 0.908 82 L HN 0.669 nan 8.230 nan 0.000 0.438 83 E N -0.069 120.106 120.200 -0.042 0.000 2.072 83 E HA -0.215 4.135 4.350 0.001 0.000 0.191 83 E C 2.042 178.574 176.600 -0.113 0.000 0.985 83 E CA 0.861 57.202 56.400 -0.098 0.000 0.801 83 E CB -0.031 29.659 29.700 -0.017 0.000 0.750 83 E HN 0.261 nan 8.360 nan 0.000 0.452 84 E N -0.190 119.968 120.200 -0.069 0.000 2.047 84 E HA -0.066 4.285 4.350 0.001 0.000 0.191 84 E C 2.063 178.629 176.600 -0.057 0.000 0.987 84 E CA 1.419 57.786 56.400 -0.056 0.000 0.799 84 E CB -0.684 28.993 29.700 -0.038 0.000 0.752 84 E HN 0.277 nan 8.360 nan 0.000 0.449 85 G N 0.395 109.165 108.800 -0.050 0.000 2.432 85 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 85 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 85 G C 1.494 176.358 174.900 -0.060 0.000 1.135 85 G CA 0.919 46.000 45.100 -0.030 0.000 0.767 85 G HN 0.309 nan 8.290 nan 0.000 0.550 86 L N 1.186 122.333 121.223 -0.126 0.000 2.044 86 L HA 0.179 4.519 4.340 0.001 0.000 0.205 86 L C 3.179 179.966 176.870 -0.138 0.000 1.075 86 L CA 2.723 57.449 54.840 -0.191 0.000 0.747 86 L CB -0.809 41.002 42.059 -0.413 0.000 0.903 86 L HN 0.254 nan 8.230 nan 0.000 0.435 87 K N 0.780 121.106 120.400 -0.124 0.000 2.103 87 K HA -0.213 4.108 4.320 0.001 0.000 0.207 87 K C 2.214 178.787 176.600 -0.045 0.000 1.048 87 K CA 1.913 58.152 56.287 -0.080 0.000 0.930 87 K CB -1.160 31.299 32.500 -0.068 0.000 0.716 87 K HN 0.743 nan 8.250 nan 0.000 0.444 88 R N 0.078 120.556 120.500 -0.036 0.000 2.115 88 R HA -0.019 4.322 4.340 0.001 0.000 0.226 88 R C 1.956 178.254 176.300 -0.004 0.000 1.100 88 R CA 1.362 57.453 56.100 -0.014 0.000 0.980 88 R CB -0.038 30.257 30.300 -0.008 0.000 0.875 88 R HN 0.438 nan 8.270 nan 0.000 0.445 89 E N 1.298 121.491 120.200 -0.011 0.000 2.072 89 E HA -0.084 4.266 4.350 0.001 0.000 0.190 89 E C 2.199 178.809 176.600 0.017 0.000 0.982 89 E CA 0.981 57.384 56.400 0.005 0.000 0.803 89 E CB -0.116 29.576 29.700 -0.014 0.000 0.755 89 E HN 0.399 nan 8.360 nan 0.000 0.453 90 L N 0.740 121.962 121.223 -0.001 0.000 2.012 90 L HA -0.240 4.100 4.340 0.001 0.000 0.210 90 L C 2.689 179.574 176.870 0.024 0.000 1.073 90 L CA 1.697 56.547 54.840 0.016 0.000 0.748 90 L CB -0.432 41.622 42.059 -0.008 0.000 0.891 90 L HN 0.172 nan 8.230 nan 0.000 0.431 91 E N 0.314 120.521 120.200 0.012 0.000 2.110 91 E HA -0.281 4.069 4.350 0.001 0.000 0.193 91 E C 2.057 178.673 176.600 0.027 0.000 0.988 91 E CA 1.414 57.824 56.400 0.015 0.000 0.804 91 E CB 0.029 29.733 29.700 0.006 0.000 0.745 91 E HN 0.407 nan 8.360 nan 0.000 0.458 92 E N -0.079 120.138 120.200 0.029 0.000 2.077 92 E HA -0.210 4.140 4.350 0.001 0.000 0.193 92 E C 1.841 178.474 176.600 0.055 0.000 0.989 92 E CA 1.517 57.940 56.400 0.038 0.000 0.800 92 E CB 0.116 29.837 29.700 0.036 0.000 0.746 92 E HN 0.371 nan 8.360 nan 0.000 0.452 93 E N -0.418 119.821 120.200 0.066 0.000 2.140 93 E HA -0.016 4.334 4.350 0.001 0.000 0.191 93 E C 2.076 178.732 176.600 0.093 0.000 0.973 93 E CA 0.449 56.904 56.400 0.091 0.000 0.829 93 E CB 0.281 30.048 29.700 0.111 0.000 0.781 93 E HN 0.282 nan 8.360 nan 0.000 0.466 94 L N -0.463 120.805 121.223 0.075 0.000 2.408 94 L HA 0.247 4.588 4.340 0.001 0.000 0.215 94 L C 1.097 177.995 176.870 0.046 0.000 1.081 94 L CA 0.382 55.262 54.840 0.067 0.000 0.840 94 L CB 0.337 42.434 42.059 0.064 0.000 1.002 94 L HN 0.178 nan 8.230 nan 0.000 0.468 95 G N -0.009 108.814 108.800 0.039 0.000 2.373 95 G HA2 -0.131 3.830 3.960 0.001 0.000 0.634 95 G HA3 -0.131 3.830 3.960 0.001 0.000 0.634 95 G C -2.507 172.403 174.900 0.017 0.000 1.267 95 G CA -0.227 44.889 45.100 0.027 0.000 1.008 95 G HN -0.156 nan 8.290 nan 0.000 0.497 96 P HA 0.112 nan 4.420 nan 0.000 0.229 96 P C 1.863 179.165 177.300 0.004 0.000 1.160 96 P CA 1.941 65.045 63.100 0.007 0.000 0.777 96 P CB -0.066 31.637 31.700 0.005 0.000 0.814 97 A N 0.589 123.412 122.820 0.004 0.000 1.978 97 A HA -0.139 4.182 4.320 0.001 0.000 0.220 97 A C 2.196 179.781 177.584 0.002 0.000 1.170 97 A CA 1.175 53.213 52.037 0.002 0.000 0.636 97 A CB -1.418 17.584 19.000 0.003 0.000 0.810 97 A HN 0.095 nan 8.150 nan 0.000 0.448 98 L N -1.009 120.217 121.223 0.004 0.000 2.217 98 L HA -0.118 4.223 4.340 0.001 0.000 0.211 98 L C 2.964 179.831 176.870 -0.005 0.000 1.107 98 L CA 1.501 56.341 54.840 0.001 0.000 0.783 98 L CB -1.552 40.510 42.059 0.005 0.000 0.919 98 L HN 0.486 nan 8.230 nan 0.000 0.442 99 A N 0.462 123.279 122.820 -0.004 0.000 1.958 99 A HA -0.271 4.049 4.320 0.001 0.000 0.221 99 A C 2.322 179.901 177.584 -0.008 0.000 1.178 99 A CA 2.576 54.609 52.037 -0.006 0.000 0.642 99 A CB -0.817 18.181 19.000 -0.004 0.000 0.816 99 A HN 0.553 nan 8.150 nan 0.000 0.453 100 T N -2.940 111.609 114.554 -0.007 0.000 3.023 100 T HA 0.166 4.516 4.350 0.001 0.000 0.266 100 T C 0.619 175.313 174.700 -0.010 0.000 1.093 100 T CA 0.568 62.663 62.100 -0.008 0.000 1.129 100 T CB -0.681 68.183 68.868 -0.007 0.000 0.899 100 T HN 0.045 nan 8.240 nan 0.000 0.491 101 V N 2.564 122.472 119.914 -0.011 0.000 2.479 101 V HA 0.446 4.567 4.120 0.001 0.000 0.281 101 V C 1.899 177.983 176.094 -0.017 0.000 1.031 101 V CA 0.307 62.599 62.300 -0.014 0.000 1.038 101 V CB -0.269 31.546 31.823 -0.013 0.000 0.981 101 V HN 0.675 nan 8.190 nan 0.000 0.478 102 E N 4.232 124.423 120.200 -0.015 0.000 2.002 102 E HA -0.066 4.284 4.350 0.001 0.000 0.205 102 E C 0.927 177.518 176.600 -0.015 0.000 1.020 102 E CA 1.624 58.017 56.400 -0.012 0.000 0.856 102 E CB -0.493 29.203 29.700 -0.008 0.000 0.788 102 E HN 1.212 nan 8.360 nan 0.000 0.477 103 V N 0.319 120.227 119.914 -0.010 0.000 3.511 103 V HA 0.019 4.140 4.120 0.001 0.000 0.502 103 V C -0.049 176.054 176.094 0.015 0.000 0.682 103 V CA 1.159 63.454 62.300 -0.008 0.000 2.051 103 V CB -1.280 30.506 31.823 -0.062 0.000 2.482 103 V HN 1.270 nan 8.190 nan 0.000 0.508 104 T N 2.055 116.652 114.554 0.071 0.000 2.762 104 T HA 0.716 5.066 4.350 0.001 0.000 0.301 104 T C 0.869 175.675 174.700 0.177 0.000 1.299 104 T CA 1.093 63.245 62.100 0.087 0.000 1.005 104 T CB 2.023 70.922 68.868 0.052 0.000 1.377 104 T HN 1.607 nan 8.240 nan 0.000 0.504 105 E N 0.346 120.622 120.200 0.126 0.000 2.265 105 E HA -0.104 4.246 4.350 0.001 0.000 0.196 105 E C 1.356 178.028 176.600 0.119 0.000 0.996 105 E CA 1.938 58.411 56.400 0.122 0.000 0.832 105 E CB -0.799 28.919 29.700 0.029 0.000 0.756 105 E HN 0.728 nan 8.360 nan 0.000 0.491 106 D N 0.830 121.285 120.400 0.092 0.000 2.350 106 D HA -0.088 4.552 4.640 0.001 0.000 0.216 106 D C 0.626 176.970 176.300 0.074 0.000 0.968 106 D CA 0.966 55.009 54.000 0.071 0.000 0.894 106 D CB 0.057 40.885 40.800 0.047 0.000 0.909 106 D HN 0.432 nan 8.370 nan 0.000 0.520 107 D N -0.550 119.922 120.400 0.121 0.000 2.350 107 D HA -0.059 4.581 4.640 0.001 0.000 0.213 107 D C 0.651 176.959 176.300 0.014 0.000 1.031 107 D CA -0.183 53.889 54.000 0.119 0.000 0.861 107 D CB -0.026 40.896 40.800 0.203 0.000 0.926 107 D HN 0.301 nan 8.370 nan 0.000 0.520 108 Y N 1.347 121.500 120.300 -0.245 0.000 2.597 108 Y HA 0.049 4.600 4.550 0.001 0.000 0.336 108 Y C 1.246 176.940 175.900 -0.345 0.000 1.216 108 Y CA 0.387 58.079 58.100 -0.681 0.000 1.463 108 Y CB 0.736 38.887 38.460 -0.514 0.000 1.303 108 Y HN -0.356 nan 8.280 nan 0.000 0.576 109 R N 1.620 121.398 120.500 -1.203 0.000 2.342 109 R HA 0.287 4.627 4.340 0.001 0.000 0.179 109 R C -0.787 175.006 176.300 -0.844 0.000 0.989 109 R CA 0.836 56.512 56.100 -0.706 0.000 1.125 109 R CB 0.337 30.488 30.300 -0.249 0.000 1.211 109 R HN 0.727 nan 8.270 nan 0.000 0.568 110 S N -1.559 113.586 115.700 -0.924 0.000 2.565 110 S HA 0.713 5.184 4.470 0.001 0.000 0.269 110 S C -1.108 173.377 174.600 -0.191 0.000 1.153 110 S CA -0.874 57.023 58.200 -0.505 0.000 0.835 110 S CB 2.211 65.102 63.200 -0.515 0.000 1.122 110 S HN -0.051 nan 8.310 nan 0.000 0.462 111 S N 1.061 116.777 115.700 0.026 0.000 2.521 111 S HA 0.704 5.174 4.470 0.001 0.000 0.295 111 S C -1.301 173.277 174.600 -0.037 0.000 1.098 111 S CA -0.708 57.541 58.200 0.082 0.000 0.999 111 S CB 1.562 64.928 63.200 0.275 0.000 1.034 111 S HN 0.693 nan 8.310 nan 0.000 0.483 112 Q N 1.172 120.915 119.800 -0.095 0.000 2.365 112 Q HA 0.793 5.134 4.340 0.001 0.000 0.269 112 Q C -0.668 175.274 176.000 -0.097 0.000 1.061 112 Q CA -0.586 55.162 55.803 -0.092 0.000 0.816 112 Q CB 1.642 30.315 28.738 -0.108 0.000 1.325 112 Q HN 0.654 nan 8.270 nan 0.000 0.446 113 V N 1.319 121.192 119.914 -0.068 0.000 2.628 113 V HA 0.922 5.043 4.120 0.001 0.000 0.306 113 V C -0.501 175.563 176.094 -0.049 0.000 1.045 113 V CA -0.867 61.395 62.300 -0.064 0.000 0.905 113 V CB 1.635 33.434 31.823 -0.041 0.000 0.997 113 V HN 0.748 nan 8.190 nan 0.000 0.436 114 R N 2.714 123.187 120.500 -0.045 0.000 2.774 114 R HA 0.690 5.031 4.340 0.001 0.000 0.272 114 R C -1.122 175.166 176.300 -0.019 0.000 1.000 114 R CA -0.547 55.535 56.100 -0.030 0.000 0.906 114 R CB 2.026 32.308 30.300 -0.030 0.000 1.227 114 R HN 0.578 nan 8.270 nan 0.000 0.468 115 E N 0.173 120.366 120.200 -0.012 0.000 2.228 115 E HA 0.048 4.398 4.350 0.001 0.000 0.197 115 E C 0.682 177.282 176.600 0.000 0.000 0.909 115 E CA 1.207 57.604 56.400 -0.005 0.000 0.911 115 E CB -0.663 29.034 29.700 -0.004 0.000 0.887 115 E HN 0.803 nan 8.360 nan 0.000 0.481 116 H N 1.056 120.125 119.070 -0.002 0.000 3.004 116 H HA 0.429 4.986 4.556 0.001 0.000 0.316 116 H C -1.515 173.816 175.328 0.006 0.000 1.014 116 H CA -0.152 55.897 56.048 0.001 0.000 1.454 116 H CB -1.257 28.503 29.762 -0.003 0.000 1.472 116 H HN 0.291 nan 8.280 nan 0.000 0.571 117 P HA 0.452 nan 4.420 nan 0.000 0.014 117 P C 0.090 177.410 177.300 0.034 0.000 0.543 117 P CA 2.357 65.470 63.100 0.021 0.000 1.035 117 P CB -2.505 29.206 31.700 0.019 0.000 1.909 118 Q N -4.087 115.732 119.800 0.032 0.000 3.221 118 Q HA 0.456 4.796 4.340 0.001 0.000 0.030 118 Q C 0.196 176.217 176.000 0.034 0.000 1.702 118 Q CA 1.547 57.374 55.803 0.041 0.000 0.246 118 Q CB -2.414 26.367 28.738 0.072 0.000 0.584 118 Q HN 2.488 nan 8.270 nan 0.000 0.322 119 K N 0.243 120.658 120.400 0.025 0.000 2.363 119 K HA 0.619 4.939 4.320 0.001 0.000 0.289 119 K C 0.314 176.918 176.600 0.007 0.000 1.063 119 K CA 0.307 56.599 56.287 0.008 0.000 0.967 119 K CB 0.472 32.974 32.500 0.003 0.000 0.987 119 K HN 2.151 nan 8.250 nan 0.000 0.473 120 C N 2.655 121.947 119.300 -0.014 0.000 2.481 120 C HA 0.698 5.158 4.460 0.001 0.000 0.324 120 C C -0.847 174.081 174.990 -0.104 0.000 1.170 120 C CA -0.523 58.482 59.018 -0.022 0.000 1.361 120 C CB 0.524 28.287 27.740 0.037 0.000 1.977 120 C HN 0.702 nan 8.230 nan 0.000 0.459 121 V N 5.928 125.715 119.914 -0.212 0.000 2.394 121 V HA 0.625 4.745 4.120 0.001 0.000 0.282 121 V C 0.530 176.455 176.094 -0.280 0.000 1.031 121 V CA -0.112 62.020 62.300 -0.281 0.000 0.881 121 V CB 1.862 33.444 31.823 -0.401 0.000 0.982 121 V HN 0.960 nan 8.190 nan 0.000 0.451 122 T N 1.445 115.841 114.554 -0.263 0.000 2.807 122 T HA 0.572 4.922 4.350 0.001 0.000 0.279 122 T C -0.633 173.937 174.700 -0.217 0.000 0.993 122 T CA -0.716 61.291 62.100 -0.155 0.000 0.970 122 T CB 1.001 69.862 68.868 -0.012 0.000 0.950 122 T HN 0.644 nan 8.240 nan 0.000 0.441 123 H N 2.330 121.565 119.070 0.275 0.000 2.459 123 H HA 0.416 4.973 4.556 0.001 0.000 0.332 123 H C -1.320 174.229 175.328 0.369 0.000 1.094 123 H CA -0.792 55.451 56.048 0.325 0.000 1.224 123 H CB 1.675 31.714 29.762 0.461 0.000 1.449 123 H HN 0.690 nan 8.280 nan 0.000 0.484 124 F N 3.062 123.037 119.950 0.043 0.000 2.436 124 F HA 0.340 4.868 4.527 0.001 0.000 0.340 124 F C -1.253 174.448 175.800 -0.165 0.000 1.113 124 F CA -0.777 57.202 58.000 -0.036 0.000 1.022 124 F CB 0.979 39.852 39.000 -0.212 0.000 1.128 124 F HN 0.387 nan 8.300 nan 0.000 0.466 125 Y N 6.033 125.959 120.300 -0.623 0.000 2.409 125 Y HA 0.581 5.131 4.550 0.001 0.000 0.343 125 Y C -0.549 174.913 175.900 -0.729 0.000 0.973 125 Y CA -0.953 56.855 58.100 -0.487 0.000 1.064 125 Y CB 1.865 40.216 38.460 -0.182 0.000 1.207 125 Y HN 0.339 nan 8.280 nan 0.000 0.452 126 I N 3.962 124.331 120.570 -0.335 0.000 2.410 126 I HA 0.380 4.551 4.170 0.001 0.000 0.286 126 I C -0.661 175.458 176.117 0.003 0.000 1.009 126 I CA -0.735 60.441 61.300 -0.208 0.000 1.111 126 I CB 1.529 39.417 38.000 -0.187 0.000 1.262 126 I HN 0.395 nan 8.210 nan 0.000 0.443 127 K N 6.052 126.482 120.400 0.050 0.000 2.376 127 K HA 0.358 4.678 4.320 0.001 0.000 0.257 127 K C -0.845 175.646 176.600 -0.182 0.000 0.939 127 K CA -0.599 55.685 56.287 -0.005 0.000 0.809 127 K CB 2.014 34.509 32.500 -0.008 0.000 1.121 127 K HN 0.579 nan 8.250 nan 0.000 0.425 128 E N 5.167 125.179 120.200 -0.314 0.000 2.229 128 E HA 0.251 4.602 4.350 0.001 0.000 0.283 128 E C -0.855 175.563 176.600 -0.303 0.000 1.030 128 E CA -0.367 55.649 56.400 -0.641 0.000 0.836 128 E CB 0.707 30.166 29.700 -0.402 0.000 1.068 128 E HN 0.440 nan 8.360 nan 0.000 0.401 129 L N 2.389 123.447 121.223 -0.275 0.000 2.271 129 L HA 0.553 4.893 4.340 0.001 0.000 0.265 129 L C 0.419 177.230 176.870 -0.098 0.000 1.013 129 L CA -1.053 53.708 54.840 -0.132 0.000 0.820 129 L CB 1.150 43.157 42.059 -0.086 0.000 1.352 129 L HN 0.453 nan 8.230 nan 0.000 0.443 130 K N 0.032 120.398 120.400 -0.057 0.000 2.168 130 K HA 0.221 4.541 4.320 0.001 0.000 0.258 130 K C 0.485 177.070 176.600 -0.025 0.000 1.010 130 K CA -0.201 56.064 56.287 -0.036 0.000 0.929 130 K CB 0.286 32.771 32.500 -0.024 0.000 0.998 130 K HN 0.586 nan 8.250 nan 0.000 0.479 131 L N 1.944 123.159 121.223 -0.014 0.000 2.083 131 L HA -0.055 4.286 4.340 0.001 0.000 0.209 131 L C 2.887 179.755 176.870 -0.003 0.000 1.083 131 L CA 3.020 57.858 54.840 -0.004 0.000 0.752 131 L CB -0.643 41.417 42.059 0.002 0.000 0.899 131 L HN 0.972 nan 8.230 nan 0.000 0.433 132 E N -0.318 119.879 120.200 -0.005 0.000 2.085 132 E HA -0.279 4.072 4.350 0.001 0.000 0.194 132 E C 1.944 178.541 176.600 -0.004 0.000 0.994 132 E CA 1.697 58.094 56.400 -0.004 0.000 0.801 132 E CB -0.855 28.842 29.700 -0.006 0.000 0.743 132 E HN 0.763 nan 8.360 nan 0.000 0.453 133 E N -0.148 120.047 120.200 -0.008 0.000 2.051 133 E HA -0.108 4.242 4.350 0.001 0.000 0.192 133 E C 2.299 178.898 176.600 -0.001 0.000 0.991 133 E CA 1.111 57.507 56.400 -0.008 0.000 0.799 133 E CB -0.191 29.499 29.700 -0.016 0.000 0.748 133 E HN 0.471 nan 8.360 nan 0.000 0.449 134 I N 1.470 122.040 120.570 0.000 0.000 2.226 134 I HA -0.248 3.922 4.170 0.001 0.000 0.245 134 I C 2.197 178.323 176.117 0.015 0.000 1.100 134 I CA 1.503 62.812 61.300 0.013 0.000 1.374 134 I CB -0.798 37.214 38.000 0.020 0.000 1.057 134 I HN 0.176 nan 8.210 nan 0.000 0.413 135 E N 0.377 120.582 120.200 0.009 0.000 2.051 135 E HA -0.254 4.096 4.350 0.001 0.000 0.192 135 E C 2.324 178.927 176.600 0.004 0.000 0.991 135 E CA 1.130 57.534 56.400 0.007 0.000 0.799 135 E CB -0.174 29.529 29.700 0.004 0.000 0.748 135 E HN 0.321 nan 8.360 nan 0.000 0.449 136 R N 0.814 121.315 120.500 0.002 0.000 2.105 136 R HA -0.163 4.178 4.340 0.001 0.000 0.239 136 R C 2.226 178.526 176.300 0.001 0.000 1.135 136 R CA 1.230 57.330 56.100 -0.001 0.000 0.967 136 R CB -0.208 30.091 30.300 -0.002 0.000 0.861 136 R HN 0.159 nan 8.270 nan 0.000 0.442 137 I N 0.719 121.293 120.570 0.006 0.000 2.142 137 I HA -0.269 3.901 4.170 0.001 0.000 0.240 137 I C 2.143 178.267 176.117 0.011 0.000 1.078 137 I CA 1.642 62.950 61.300 0.012 0.000 1.343 137 I CB -0.320 37.694 38.000 0.023 0.000 1.046 137 I HN 0.301 nan 8.210 nan 0.000 0.405 138 E N 0.765 120.973 120.200 0.014 0.000 2.118 138 E HA -0.247 4.103 4.350 0.001 0.000 0.195 138 E C 2.237 178.831 176.600 -0.010 0.000 0.992 138 E CA 1.376 57.782 56.400 0.010 0.000 0.804 138 E CB -0.199 29.510 29.700 0.016 0.000 0.741 138 E HN 0.542 nan 8.360 nan 0.000 0.458 139 A N 0.932 123.745 122.820 -0.011 0.000 2.014 139 A HA -0.142 4.179 4.320 0.001 0.000 0.218 139 A C 1.612 179.177 177.584 -0.032 0.000 1.163 139 A CA 1.006 53.031 52.037 -0.020 0.000 0.652 139 A CB -0.036 18.957 19.000 -0.012 0.000 0.808 139 A HN 0.129 nan 8.150 nan 0.000 0.449 140 E N -0.626 119.558 120.200 -0.027 0.000 2.498 140 E HA 0.301 4.651 4.350 0.001 0.000 0.203 140 E C 1.767 178.342 176.600 -0.042 0.000 1.013 140 E CA 0.296 56.678 56.400 -0.031 0.000 0.927 140 E CB 0.174 29.865 29.700 -0.015 0.000 1.012 140 E HN 0.552 nan 8.360 nan 0.000 0.482 141 A N 1.485 124.277 122.820 -0.047 0.000 1.978 141 A HA -0.182 4.139 4.320 0.001 0.000 0.220 141 A C 2.465 179.966 177.584 -0.139 0.000 1.170 141 A CA 1.618 53.627 52.037 -0.046 0.000 0.636 141 A CB -0.876 18.114 19.000 -0.018 0.000 0.810 141 A HN 0.248 nan 8.150 nan 0.000 0.448 142 V N -2.090 117.663 119.914 -0.268 0.000 2.828 142 V HA -0.177 3.944 4.120 0.001 0.000 0.260 142 V C 1.415 177.393 176.094 -0.195 0.000 1.101 142 V CA 2.246 64.244 62.300 -0.503 0.000 1.123 142 V CB -0.972 30.621 31.823 -0.383 0.000 0.704 142 V HN 0.467 nan 8.190 nan 0.000 0.493 143 N N 0.993 119.644 118.700 -0.081 0.000 2.353 143 N HA 0.332 5.072 4.740 0.001 0.000 0.185 143 N C 0.830 176.353 175.510 0.023 0.000 1.098 143 N CA 0.768 53.810 53.050 -0.014 0.000 0.872 143 N CB 0.177 38.655 38.487 -0.015 0.000 0.970 143 N HN 0.679 nan 8.380 nan 0.000 0.467 144 A N 1.168 124.012 122.820 0.040 0.000 2.477 144 A HA 0.387 4.707 4.320 0.001 0.000 0.246 144 A C 1.657 179.290 177.584 0.082 0.000 1.078 144 A CA 0.300 52.375 52.037 0.064 0.000 0.770 144 A CB 0.226 19.274 19.000 0.081 0.000 1.011 144 A HN 0.337 nan 8.150 nan 0.000 0.494 145 K N 1.201 121.635 120.400 0.057 0.000 2.144 145 K HA -0.203 4.117 4.320 0.001 0.000 0.209 145 K C 0.968 177.602 176.600 0.056 0.000 1.047 145 K CA 2.403 58.719 56.287 0.048 0.000 0.927 145 K CB -0.558 31.962 32.500 0.033 0.000 0.716 145 K HN 0.808 nan 8.250 nan 0.000 0.454 146 D N -1.070 119.372 120.400 0.071 0.000 2.368 146 D HA 0.067 4.707 4.640 0.001 0.000 0.218 146 D C -0.451 175.904 176.300 0.091 0.000 1.112 146 D CA -0.273 53.766 54.000 0.065 0.000 0.834 146 D CB -0.249 40.589 40.800 0.063 0.000 0.953 146 D HN 0.678 nan 8.370 nan 0.000 0.505 147 H N -0.026 119.066 119.070 0.036 0.000 2.929 147 H HA 0.299 4.855 4.556 0.001 0.000 0.317 147 H C 1.434 176.783 175.328 0.035 0.000 1.031 147 H CA 1.297 57.368 56.048 0.038 0.000 1.466 147 H CB 0.362 30.143 29.762 0.031 0.000 1.482 147 H HN 0.209 nan 8.280 nan 0.000 0.561 148 G N 3.400 111.848 108.800 -0.586 0.000 2.148 148 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 148 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 148 G C 0.124 174.940 174.900 -0.139 0.000 0.981 148 G CA 0.706 45.567 45.100 -0.398 0.000 0.670 148 G HN 0.584 nan 8.290 nan 0.000 0.528 149 L N -1.903 119.276 121.223 -0.073 0.000 3.785 149 L HA 0.423 4.763 4.340 0.001 0.000 0.203 149 L C 2.265 179.155 176.870 0.032 0.000 1.234 149 L CA 0.023 54.847 54.840 -0.026 0.000 1.539 149 L CB -0.627 41.410 42.059 -0.038 0.000 1.841 149 L HN 0.035 nan 8.230 nan 0.000 0.835 150 E N 0.349 120.561 120.200 0.019 0.000 2.106 150 E HA -0.064 4.287 4.350 0.001 0.000 0.192 150 E C -0.084 176.668 176.600 0.254 0.000 0.984 150 E CA 0.917 57.400 56.400 0.139 0.000 0.806 150 E CB 0.260 30.001 29.700 0.069 0.000 0.750 150 E HN 0.092 nan 8.360 nan 0.000 0.458 151 V N 2.269 122.265 119.914 0.136 0.000 2.347 151 V HA 0.075 4.195 4.120 0.001 0.000 0.280 151 V C 0.693 176.819 176.094 0.053 0.000 1.021 151 V CA -0.155 62.219 62.300 0.123 0.000 0.847 151 V CB 1.474 33.383 31.823 0.144 0.000 0.990 151 V HN 0.184 nan 8.190 nan 0.000 0.444 152 M N 2.851 122.478 119.600 0.044 0.000 2.502 152 M HA 0.357 4.837 4.480 0.001 0.000 0.243 152 M C 0.844 177.165 176.300 0.034 0.000 1.130 152 M CA 0.462 55.756 55.300 -0.010 0.000 1.055 152 M CB 0.190 32.785 32.600 -0.009 0.000 1.457 152 M HN 0.875 nan 8.290 nan 0.000 0.488 153 G N 0.548 109.406 108.800 0.097 0.000 2.343 153 G HA2 0.263 4.223 3.960 0.001 0.000 0.298 153 G HA3 0.263 4.223 3.960 0.001 0.000 0.298 153 G C -1.450 173.511 174.900 0.101 0.000 1.644 153 G CA -1.042 44.142 45.100 0.140 0.000 0.958 153 G HN 0.105 nan 8.290 nan 0.000 0.702 154 L N 1.265 122.548 121.223 0.099 0.000 2.399 154 L HA 0.778 5.118 4.340 0.001 0.000 0.266 154 L C 0.773 177.683 176.870 0.067 0.000 1.114 154 L CA -0.869 54.020 54.840 0.081 0.000 0.804 154 L CB 1.329 43.434 42.059 0.077 0.000 1.146 154 L HN 0.711 nan 8.230 nan 0.000 0.451 155 I N -1.127 119.484 120.570 0.068 0.000 2.969 155 I HA 0.582 4.753 4.170 0.001 0.000 0.307 155 I C -0.872 175.276 176.117 0.051 0.000 1.149 155 I CA -1.083 60.257 61.300 0.066 0.000 1.008 155 I CB 2.317 40.374 38.000 0.095 0.000 1.232 155 I HN 0.538 nan 8.210 nan 0.000 0.435 156 R N 2.549 123.060 120.500 0.018 0.000 2.486 156 R HA 0.667 5.008 4.340 0.001 0.000 0.286 156 R C -1.065 175.145 176.300 -0.150 0.000 0.999 156 R CA -0.970 55.116 56.100 -0.024 0.000 0.993 156 R CB 2.266 32.559 30.300 -0.012 0.000 1.084 156 R HN 0.483 nan 8.270 nan 0.000 0.487 157 V N 4.188 123.953 119.914 -0.249 0.000 2.406 157 V HA 0.191 4.311 4.120 0.001 0.000 0.272 157 V C -2.038 173.731 176.094 -0.543 0.000 1.043 157 V CA -1.937 59.986 62.300 -0.627 0.000 0.915 157 V CB 1.012 32.546 31.823 -0.482 0.000 0.988 157 V HN 0.638 nan 8.190 nan 0.000 0.466 158 P HA 0.222 nan 4.420 nan 0.000 0.271 158 P C 0.484 177.359 177.300 -0.707 0.000 1.233 158 P CA 0.063 62.713 63.100 -0.750 0.000 0.764 158 P CB 0.601 31.835 31.700 -0.776 0.000 0.825 159 L N 2.155 123.034 121.223 -0.574 0.000 2.513 159 L HA 0.108 4.448 4.340 0.001 0.000 0.222 159 L C 0.680 177.423 176.870 -0.211 0.000 1.096 159 L CA -0.029 54.639 54.840 -0.286 0.000 0.857 159 L CB -0.406 41.591 42.059 -0.104 0.000 1.026 159 L HN 0.393 nan 8.230 nan 0.000 0.469 160 Y N -1.533 118.741 120.300 -0.043 0.000 2.374 160 Y HA 0.571 5.122 4.550 0.001 0.000 0.322 160 Y C 0.053 175.952 175.900 -0.001 0.000 1.275 160 Y CA -1.264 56.824 58.100 -0.021 0.000 1.307 160 Y CB 0.088 38.533 38.460 -0.025 0.000 1.282 160 Y HN -0.295 nan 8.280 nan 0.000 0.509 161 T N 3.415 118.092 114.554 0.205 0.000 2.786 161 T HA 0.440 4.790 4.350 0.001 0.000 0.283 161 T C -0.036 174.784 174.700 0.200 0.000 0.992 161 T CA -0.721 61.471 62.100 0.154 0.000 0.954 161 T CB 0.552 69.469 68.868 0.081 0.000 0.934 161 T HN 0.566 nan 8.240 nan 0.000 0.440 162 L N 2.111 123.464 121.223 0.216 0.000 2.468 162 L HA 0.333 4.673 4.340 0.001 0.000 0.253 162 L C 2.587 179.525 176.870 0.113 0.000 1.237 162 L CA -0.453 54.494 54.840 0.179 0.000 0.823 162 L CB 0.062 42.240 42.059 0.198 0.000 1.124 162 L HN 0.838 nan 8.230 nan 0.000 0.504 163 R N 1.032 121.586 120.500 0.090 0.000 2.105 163 R HA -0.196 4.144 4.340 0.001 0.000 0.239 163 R C 1.512 177.842 176.300 0.051 0.000 1.135 163 R CA 1.935 58.071 56.100 0.060 0.000 0.967 163 R CB -1.832 28.494 30.300 0.043 0.000 0.861 163 R HN 0.937 nan 8.270 nan 0.000 0.442 164 D N -1.192 119.241 120.400 0.055 0.000 2.384 164 D HA -0.136 4.505 4.640 0.001 0.000 0.222 164 D C 0.573 176.901 176.300 0.045 0.000 0.976 164 D CA 0.566 54.593 54.000 0.045 0.000 0.915 164 D CB -0.269 40.559 40.800 0.046 0.000 0.896 164 D HN 0.630 nan 8.370 nan 0.000 0.523 165 R N -1.961 118.571 120.500 0.054 0.000 3.936 165 R HA -0.146 4.194 4.340 0.001 0.000 0.366 165 R C -0.048 176.281 176.300 0.048 0.000 1.158 165 R CA 0.649 56.778 56.100 0.049 0.000 0.969 165 R CB -1.828 28.493 30.300 0.036 0.000 1.504 165 R HN 0.342 nan 8.270 nan 0.000 0.538 166 V N -2.197 117.751 119.914 0.058 0.000 3.161 166 V HA 0.156 4.276 4.120 0.001 0.000 0.228 166 V C 1.304 177.440 176.094 0.071 0.000 1.415 166 V CA 0.819 63.153 62.300 0.055 0.000 1.285 166 V CB 0.729 32.580 31.823 0.046 0.000 1.100 166 V HN 0.357 nan 8.190 nan 0.000 0.478 167 G N 0.012 108.866 108.800 0.090 0.000 2.491 167 G HA2 0.464 4.425 3.960 0.001 0.000 0.242 167 G HA3 0.464 4.425 3.960 0.001 0.000 0.242 167 G C 0.723 175.701 174.900 0.130 0.000 1.266 167 G CA 1.078 46.248 45.100 0.117 0.000 0.844 167 G HN 1.103 nan 8.290 nan 0.000 0.571 168 G N 1.009 109.871 108.800 0.103 0.000 2.709 168 G HA2 -0.113 3.847 3.960 0.001 0.000 0.228 168 G HA3 -0.113 3.847 3.960 0.001 0.000 0.228 168 G C 1.001 175.848 174.900 -0.089 0.000 1.215 168 G CA 0.475 45.533 45.100 -0.069 0.000 1.003 168 G HN 1.468 nan 8.290 nan 0.000 0.584 169 L N 2.932 124.059 121.223 -0.160 0.000 2.027 169 L HA 0.177 4.517 4.340 0.001 0.000 0.206 169 L C 0.400 177.320 176.870 0.084 0.000 1.074 169 L CA 3.402 58.210 54.840 -0.054 0.000 0.745 169 L CB -1.286 40.709 42.059 -0.108 0.000 0.898 169 L HN 0.421 nan 8.230 nan 0.000 0.433 170 P HA -0.161 nan 4.420 nan 0.000 0.215 170 P C 1.510 178.861 177.300 0.086 0.000 1.153 170 P CA 2.077 65.215 63.100 0.063 0.000 0.853 170 P CB -0.205 31.521 31.700 0.044 0.000 0.788 171 A N -1.286 121.591 122.820 0.094 0.000 1.930 171 A HA -0.171 4.150 4.320 0.001 0.000 0.217 171 A C 2.092 179.745 177.584 0.116 0.000 1.175 171 A CA 1.159 53.249 52.037 0.089 0.000 0.627 171 A CB -1.845 17.207 19.000 0.086 0.000 0.815 171 A HN 0.183 nan 8.150 nan 0.000 0.443 172 F N 0.349 120.310 119.950 0.018 0.000 2.216 172 F HA -0.039 4.489 4.527 0.001 0.000 0.300 172 F C 1.569 177.470 175.800 0.167 0.000 1.085 172 F CA 1.332 59.360 58.000 0.046 0.000 1.326 172 F CB -0.049 38.959 39.000 0.013 0.000 1.027 172 F HN 0.114 nan 8.300 nan 0.000 0.497 173 L N -0.809 120.530 121.223 0.194 0.000 2.599 173 L HA -0.110 4.231 4.340 0.001 0.000 0.230 173 L C 1.676 178.627 176.870 0.135 0.000 1.141 173 L CA -0.019 54.915 54.840 0.157 0.000 0.877 173 L CB -0.579 41.523 42.059 0.071 0.000 1.009 173 L HN 0.243 nan 8.230 nan 0.000 0.447 174 C N -0.398 118.936 119.300 0.057 0.000 2.626 174 C HA 0.088 4.549 4.460 0.001 0.000 0.266 174 C C 1.426 176.384 174.990 -0.053 0.000 1.317 174 C CA -0.730 58.296 59.018 0.015 0.000 1.716 174 C CB -1.417 26.322 27.740 -0.001 0.000 1.819 174 C HN 0.430 nan 8.230 nan 0.000 0.578 175 N N 2.007 120.608 118.700 -0.165 0.000 2.317 175 N HA 0.023 4.764 4.740 0.001 0.000 0.245 175 N C -0.259 175.011 175.510 -0.401 0.000 1.294 175 N CA 0.302 53.108 53.050 -0.407 0.000 0.924 175 N CB 0.158 38.184 38.487 -0.767 0.000 1.186 175 N HN 0.244 nan 8.380 nan 0.000 0.495 176 N N 0.541 118.961 118.700 -0.467 0.000 2.406 176 N HA 0.193 4.933 4.740 0.001 0.000 0.251 176 N C -1.493 173.731 175.510 -0.476 0.000 1.069 176 N CA -0.018 52.838 53.050 -0.324 0.000 0.947 176 N CB -0.352 37.994 38.487 -0.236 0.000 1.111 176 N HN 0.257 nan 8.380 nan 0.000 0.497 177 F N 2.761 122.598 119.950 -0.188 0.000 2.421 177 F HA 0.418 4.946 4.527 0.000 0.000 0.337 177 F C 0.778 176.480 175.800 -0.164 0.000 1.105 177 F CA -1.098 56.785 58.000 -0.193 0.000 1.049 177 F CB 0.968 39.856 39.000 -0.186 0.000 1.139 177 F HN 0.277 nan 8.300 nan 0.000 0.479 178 I N 2.805 123.370 120.570 -0.009 0.000 2.575 178 I HA 0.474 4.645 4.170 0.001 0.000 0.285 178 I C 0.936 177.027 176.117 -0.043 0.000 1.085 178 I CA 0.705 61.968 61.300 -0.062 0.000 1.403 178 I CB 0.295 38.223 38.000 -0.120 0.000 1.409 178 I HN 0.808 nan 8.210 nan 0.000 0.557 179 G N 6.099 114.867 108.800 -0.052 0.000 2.672 179 G HA2 -0.434 3.526 3.960 0.001 0.000 0.324 179 G HA3 -0.434 3.526 3.960 0.001 0.000 0.324 179 G C 0.477 175.342 174.900 -0.058 0.000 1.286 179 G CA 0.933 45.999 45.100 -0.056 0.000 1.004 179 G HN 1.220 nan 8.290 nan 0.000 0.548 180 N N 0.146 118.798 118.700 -0.081 0.000 2.320 180 N HA 0.347 5.088 4.740 0.001 0.000 0.237 180 N C 1.730 177.164 175.510 -0.126 0.000 1.129 180 N CA 1.005 53.992 53.050 -0.104 0.000 0.854 180 N CB 0.576 38.994 38.487 -0.115 0.000 1.083 180 N HN 0.713 nan 8.380 nan 0.000 0.504 181 S N 0.425 116.079 115.700 -0.077 0.000 2.419 181 S HA -0.203 4.267 4.470 0.001 0.000 0.233 181 S C 1.783 176.333 174.600 -0.083 0.000 1.016 181 S CA 0.591 58.788 58.200 -0.005 0.000 0.974 181 S CB -0.172 63.060 63.200 0.054 0.000 0.786 181 S HN 0.417 nan 8.310 nan 0.000 0.492 182 K N 1.287 121.524 120.400 -0.273 0.000 2.044 182 K HA -0.056 4.264 4.320 0.001 0.000 0.204 182 K C 2.518 178.940 176.600 -0.297 0.000 1.049 182 K CA 1.216 57.169 56.287 -0.557 0.000 0.945 182 K CB -0.508 31.551 32.500 -0.735 0.000 0.724 182 K HN 0.438 nan 8.250 nan 0.000 0.440 183 S N 0.932 116.504 115.700 -0.214 0.000 2.359 183 S HA -0.272 4.198 4.470 0.001 0.000 0.223 183 S C 1.970 176.476 174.600 -0.156 0.000 1.039 183 S CA 1.788 59.895 58.200 -0.155 0.000 1.042 183 S CB -0.371 62.744 63.200 -0.142 0.000 0.915 183 S HN 0.424 nan 8.310 nan 0.000 0.439 184 Q N -0.047 119.596 119.800 -0.263 0.000 2.112 184 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 184 Q C 2.288 178.105 176.000 -0.305 0.000 0.987 184 Q CA 1.832 57.315 55.803 -0.533 0.000 0.858 184 Q CB -0.408 27.777 28.738 -0.922 0.000 0.905 184 Q HN 0.628 nan 8.270 nan 0.000 0.420 185 L N 0.274 121.485 121.223 -0.020 0.000 2.056 185 L HA -0.132 4.209 4.340 0.001 0.000 0.207 185 L C 1.895 178.820 176.870 0.093 0.000 1.078 185 L CA 1.494 56.452 54.840 0.197 0.000 0.749 185 L CB -0.302 41.885 42.059 0.213 0.000 0.901 185 L HN 0.171 nan 8.230 nan 0.000 0.433 186 L N -1.529 119.700 121.223 0.011 0.000 2.083 186 L HA -0.239 4.101 4.340 0.001 0.000 0.209 186 L C 2.573 179.463 176.870 0.033 0.000 1.083 186 L CA 1.723 56.564 54.840 0.001 0.000 0.752 186 L CB -1.073 40.966 42.059 -0.033 0.000 0.899 186 L HN 0.383 nan 8.230 nan 0.000 0.433 187 Y N 1.262 121.525 120.300 -0.061 0.000 2.081 187 Y HA -0.364 4.186 4.550 0.001 0.000 0.280 187 Y C 2.557 178.464 175.900 0.012 0.000 1.163 187 Y CA 1.746 59.826 58.100 -0.033 0.000 1.135 187 Y CB -0.278 38.150 38.460 -0.053 0.000 0.970 187 Y HN 0.095 nan 8.280 nan 0.000 0.498 188 A N 0.579 123.456 122.820 0.095 0.000 1.933 188 A HA -0.160 4.160 4.320 0.001 0.000 0.218 188 A C 2.292 179.811 177.584 -0.108 0.000 1.175 188 A CA 1.858 53.901 52.037 0.009 0.000 0.628 188 A CB -1.151 17.978 19.000 0.215 0.000 0.814 188 A HN 0.602 nan 8.150 nan 0.000 0.444 189 L N -1.148 120.040 121.223 -0.058 0.000 2.083 189 L HA -0.226 4.114 4.340 0.001 0.000 0.209 189 L C 3.339 180.147 176.870 -0.102 0.000 1.083 189 L CA 1.535 56.332 54.840 -0.072 0.000 0.752 189 L CB -0.848 41.187 42.059 -0.040 0.000 0.899 189 L HN 0.572 nan 8.230 nan 0.000 0.433 190 R N -0.006 120.417 120.500 -0.129 0.000 2.057 190 R HA -0.131 4.209 4.340 0.001 0.000 0.229 190 R C 2.415 178.594 176.300 -0.202 0.000 1.136 190 R CA 1.649 57.662 56.100 -0.145 0.000 0.952 190 R CB -1.593 28.626 30.300 -0.136 0.000 0.848 190 R HN 0.380 nan 8.270 nan 0.000 0.430 191 S N 0.635 116.130 115.700 -0.342 0.000 2.365 191 S HA -0.079 4.392 4.470 0.001 0.000 0.225 191 S C 1.875 176.345 174.600 -0.216 0.000 1.039 191 S CA 1.662 59.635 58.200 -0.378 0.000 1.033 191 S CB -0.312 62.496 63.200 -0.652 0.000 0.887 191 S HN 0.516 nan 8.310 nan 0.000 0.447 192 L N 1.382 122.491 121.223 -0.191 0.000 2.627 192 L HA 0.242 4.582 4.340 0.001 0.000 0.233 192 L C 1.391 178.203 176.870 -0.095 0.000 1.144 192 L CA 0.472 55.230 54.840 -0.138 0.000 0.892 192 L CB -1.154 40.788 42.059 -0.196 0.000 1.039 192 L HN 0.508 nan 8.230 nan 0.000 0.442 193 K N 0.555 120.897 120.400 -0.098 0.000 3.148 193 K HA -0.210 4.111 4.320 0.001 0.000 0.267 193 K C 0.624 177.192 176.600 -0.053 0.000 0.996 193 K CA 1.607 57.853 56.287 -0.068 0.000 0.737 193 K CB -2.803 29.667 32.500 -0.051 0.000 1.308 193 K HN 0.480 nan 8.250 nan 0.000 0.470 194 L N -1.978 119.208 121.223 -0.061 0.000 2.298 194 L HA 0.358 4.698 4.340 0.001 0.000 0.209 194 L C 1.055 177.905 176.870 -0.034 0.000 1.084 194 L CA 0.542 55.356 54.840 -0.044 0.000 0.816 194 L CB 0.340 42.367 42.059 -0.053 0.000 0.967 194 L HN 0.546 nan 8.230 nan 0.000 0.460 195 L N -0.659 120.540 121.223 -0.041 0.000 2.422 195 L HA 0.415 4.755 4.340 0.001 0.000 0.264 195 L C -0.351 176.498 176.870 -0.035 0.000 0.984 195 L CA -0.735 54.086 54.840 -0.031 0.000 0.819 195 L CB 2.419 44.461 42.059 -0.029 0.000 1.330 195 L HN -0.017 nan 8.230 nan 0.000 0.410 196 R N 0.514 120.999 120.500 -0.025 0.000 2.738 196 R HA 0.059 4.399 4.340 0.001 0.000 0.275 196 R C 0.652 176.937 176.300 -0.024 0.000 1.121 196 R CA -0.594 55.491 56.100 -0.025 0.000 1.207 196 R CB 0.672 30.962 30.300 -0.017 0.000 1.141 196 R HN 0.522 nan 8.270 nan 0.000 0.571 197 E N 1.398 121.585 120.200 -0.022 0.000 2.077 197 E HA -0.204 4.146 4.350 0.001 0.000 0.193 197 E C 1.315 177.907 176.600 -0.014 0.000 0.989 197 E CA 2.110 58.498 56.400 -0.019 0.000 0.800 197 E CB -0.169 29.522 29.700 -0.016 0.000 0.746 197 E HN 0.656 nan 8.360 nan 0.000 0.452 198 D N 0.105 120.498 120.400 -0.011 0.000 2.144 198 D HA -0.223 4.418 4.640 0.001 0.000 0.199 198 D C 1.730 178.026 176.300 -0.007 0.000 0.984 198 D CA 1.150 55.146 54.000 -0.008 0.000 0.834 198 D CB -0.626 40.170 40.800 -0.006 0.000 0.955 198 D HN 0.372 nan 8.370 nan 0.000 0.465 199 Q N 0.167 119.962 119.800 -0.008 0.000 2.084 199 Q HA -0.039 4.302 4.340 0.001 0.000 0.202 199 Q C 2.718 178.713 176.000 -0.009 0.000 0.978 199 Q CA 0.932 56.731 55.803 -0.006 0.000 0.844 199 Q CB -0.053 28.681 28.738 -0.007 0.000 0.898 199 Q HN 0.384 nan 8.270 nan 0.000 0.426 200 I N 0.497 121.058 120.570 -0.014 0.000 2.226 200 I HA -0.282 3.888 4.170 0.001 0.000 0.245 200 I C 2.346 178.455 176.117 -0.014 0.000 1.100 200 I CA 1.021 62.311 61.300 -0.017 0.000 1.374 200 I CB -0.106 37.881 38.000 -0.022 0.000 1.057 200 I HN 0.188 nan 8.210 nan 0.000 0.413 201 Q N 0.569 120.362 119.800 -0.012 0.000 2.224 201 Q HA -0.212 4.128 4.340 0.001 0.000 0.203 201 Q C 1.959 177.955 176.000 -0.006 0.000 0.970 201 Q CA 1.388 57.185 55.803 -0.010 0.000 0.865 201 Q CB -0.101 28.632 28.738 -0.009 0.000 0.922 201 Q HN 0.452 nan 8.270 nan 0.000 0.445 202 E N -0.979 119.219 120.200 -0.003 0.000 2.072 202 E HA -0.137 4.213 4.350 0.001 0.000 0.190 202 E C 1.747 178.349 176.600 0.004 0.000 0.982 202 E CA 1.314 57.715 56.400 0.001 0.000 0.803 202 E CB 0.106 29.808 29.700 0.004 0.000 0.755 202 E HN 0.324 nan 8.360 nan 0.000 0.453 203 V N -0.749 119.166 119.914 0.003 0.000 2.548 203 V HA -0.138 3.983 4.120 0.001 0.000 0.249 203 V C 2.108 178.205 176.094 0.005 0.000 1.055 203 V CA 1.141 63.445 62.300 0.007 0.000 1.065 203 V CB -0.494 31.333 31.823 0.006 0.000 0.681 203 V HN 0.208 nan 8.190 nan 0.000 0.462 204 L N 0.457 121.678 121.223 -0.004 0.000 2.072 204 L HA -0.012 4.328 4.340 0.001 0.000 0.205 204 L C 3.265 180.132 176.870 -0.005 0.000 1.079 204 L CA 2.119 56.953 54.840 -0.010 0.000 0.752 204 L CB -0.975 41.072 42.059 -0.020 0.000 0.906 204 L HN 0.490 nan 8.230 nan 0.000 0.436 205 K N 0.400 120.798 120.400 -0.003 0.000 2.025 205 K HA -0.041 4.280 4.320 0.001 0.000 0.207 205 K C 2.226 178.829 176.600 0.004 0.000 1.049 205 K CA 1.434 57.721 56.287 -0.000 0.000 0.933 205 K CB -1.352 31.148 32.500 -0.000 0.000 0.714 205 K HN 0.387 nan 8.250 nan 0.000 0.438 206 A N 0.644 123.469 122.820 0.008 0.000 1.940 206 A HA -0.124 4.196 4.320 0.001 0.000 0.219 206 A C 2.587 180.181 177.584 0.017 0.000 1.176 206 A CA 2.426 54.472 52.037 0.014 0.000 0.631 206 A CB -0.836 18.175 19.000 0.019 0.000 0.814 206 A HN 0.586 nan 8.150 nan 0.000 0.446 207 S N -1.377 114.333 115.700 0.016 0.000 2.345 207 S HA -0.188 4.282 4.470 0.001 0.000 0.220 207 S C 2.006 176.613 174.600 0.012 0.000 1.031 207 S CA 1.892 60.104 58.200 0.019 0.000 0.996 207 S CB -0.653 62.559 63.200 0.019 0.000 0.882 207 S HN 0.968 nan 8.310 nan 0.000 0.445 208 H N -0.333 118.740 119.070 0.005 0.000 2.555 208 H HA 0.553 5.110 4.556 0.001 0.000 0.269 208 H C 1.295 176.624 175.328 0.002 0.000 0.988 208 H CA 1.160 57.208 56.048 0.001 0.000 1.178 208 H CB -0.796 28.963 29.762 -0.004 0.000 1.373 208 H HN 0.782 nan 8.280 nan 0.000 0.588 209 R N 0.000 120.503 120.500 0.005 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.103 56.100 0.005 0.000 0.921 209 R CB 0.000 30.304 30.300 0.007 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535