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 3a4u_1_A DATA FIRST_RESID 41 DATA SEQUENCE LPHRRFEYKY SFKGPHLVQS DGTVPFWAHA GNAIPSSDQI RVAPSLKSQR DATA SEQUENCE GSVWTKTKAA FENWEVEVTF RVTGRGRIGA DGLAIWYAEN QGLEGPVFGS DATA SEQUENCE ADLWNGVGIF FDSFDNDGKK NNPAIVIIGN NGQIHYDHQN DGASQALASc DATA SEQUENCE QRDFRNKPYP VRAKITYYQN TLTVMINNGF TPDKNDYEFc AKVENMIIPA DATA SEQUENCE QGHFGISAAT GGLADDHDVL SFLTFQLT 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 41 L HA 0.000 nan 4.340 nan 0.000 0.249 41 L C 0.000 176.692 176.870 -0.296 0.000 1.165 41 L CA 0.000 54.659 54.840 -0.301 0.000 0.813 41 L CB 0.000 41.946 42.059 -0.188 0.000 0.961 42 P HA 0.461 nan 4.420 nan 0.000 0.278 42 P C -1.139 176.004 177.300 -0.262 0.000 1.266 42 P CA -0.441 62.466 63.100 -0.323 0.000 0.807 42 P CB 0.728 32.255 31.700 -0.289 0.000 1.094 43 H N 0.530 119.571 119.070 -0.048 0.000 2.562 43 H HA 0.324 4.883 4.556 0.005 0.000 0.352 43 H C 0.440 175.758 175.328 -0.016 0.000 1.125 43 H CA 0.032 56.062 56.048 -0.029 0.000 1.379 43 H CB 0.885 30.649 29.762 0.003 0.000 1.464 43 H HN 0.299 nan 8.280 nan 0.000 0.563 44 R N 1.738 122.317 120.500 0.133 0.000 2.460 44 R HA 0.442 4.785 4.340 0.005 0.000 0.303 44 R C 0.137 176.562 176.300 0.209 0.000 0.968 44 R CA -0.772 55.406 56.100 0.130 0.000 0.889 44 R CB 1.994 32.301 30.300 0.012 0.000 1.123 44 R HN 0.453 nan 8.270 nan 0.000 0.455 45 R N 3.340 123.973 120.500 0.222 0.000 2.343 45 R HA 0.199 4.542 4.340 0.005 0.000 0.320 45 R C -1.038 175.420 176.300 0.262 0.000 0.956 45 R CA -0.645 55.579 56.100 0.205 0.000 0.836 45 R CB 0.727 31.072 30.300 0.075 0.000 1.151 45 R HN 0.532 nan 8.270 nan 0.000 0.450 46 F N 3.669 123.715 119.950 0.160 0.000 2.578 46 F HA 0.096 4.626 4.527 0.004 0.000 0.376 46 F C -0.280 175.458 175.800 -0.103 0.000 1.085 46 F CA 0.249 58.154 58.000 -0.158 0.000 1.260 46 F CB 0.775 39.716 39.000 -0.098 0.000 1.095 46 F HN 0.475 nan 8.300 nan 0.000 0.573 47 E N 7.470 127.077 120.200 -0.989 0.000 2.256 47 E HA -0.008 4.345 4.350 0.005 0.000 0.243 47 E C 0.240 176.298 176.600 -0.905 0.000 0.925 47 E CA -0.307 55.713 56.400 -0.632 0.000 0.748 47 E CB 0.384 29.971 29.700 -0.188 0.000 1.206 47 E HN 0.862 nan 8.360 nan 0.000 0.428 48 Y N 2.279 122.086 120.300 -0.821 0.000 2.274 48 Y HA -0.110 4.442 4.550 0.004 0.000 0.290 48 Y C 1.888 177.614 175.900 -0.290 0.000 1.145 48 Y CA 1.222 59.014 58.100 -0.513 0.000 1.203 48 Y CB -0.017 38.378 38.460 -0.108 0.000 0.984 48 Y HN 0.181 nan 8.280 nan 0.000 0.533 49 K N -0.521 119.119 120.400 -1.267 0.000 2.365 49 K HA -0.059 4.264 4.320 0.005 0.000 0.199 49 K C -0.227 175.831 176.600 -0.903 0.000 1.045 49 K CA 0.789 56.246 56.287 -1.384 0.000 0.962 49 K CB -0.141 31.355 32.500 -1.673 0.000 0.759 49 K HN 0.511 nan 8.250 nan 0.000 0.469 50 Y N -0.512 119.671 120.300 -0.194 0.000 2.734 50 Y HA 0.336 4.889 4.550 0.005 0.000 0.278 50 Y C -0.451 175.627 175.900 0.296 0.000 1.108 50 Y CA -0.656 57.403 58.100 -0.068 0.000 1.211 50 Y CB 0.884 39.310 38.460 -0.055 0.000 1.182 50 Y HN -0.184 nan 8.280 nan 0.000 0.547 51 S N 0.639 116.698 115.700 0.599 0.000 2.588 51 S HA 0.795 5.268 4.470 0.005 0.000 0.275 51 S C -1.108 173.822 174.600 0.550 0.000 1.130 51 S CA -0.795 57.718 58.200 0.522 0.000 0.855 51 S CB 2.036 65.408 63.200 0.285 0.000 1.116 51 S HN 0.254 nan 8.310 nan 0.000 0.472 52 F N -0.087 119.977 119.950 0.189 0.000 2.654 52 F HA 0.895 5.424 4.527 0.005 0.000 0.308 52 F C -1.129 174.703 175.800 0.055 0.000 1.108 52 F CA -1.046 56.964 58.000 0.016 0.000 0.957 52 F CB 1.392 40.173 39.000 -0.365 0.000 1.309 52 F HN 0.665 nan 8.300 nan 0.000 0.446 53 K N 0.929 121.530 120.400 0.334 0.000 2.658 53 K HA 0.683 5.006 4.320 0.005 0.000 0.293 53 K C -0.863 175.832 176.600 0.159 0.000 1.026 53 K CA -0.987 55.428 56.287 0.214 0.000 0.871 53 K CB 1.325 33.897 32.500 0.120 0.000 1.524 53 K HN 1.035 nan 8.250 nan 0.000 0.400 54 G N 0.239 109.093 108.800 0.090 0.000 2.588 54 G HA2 0.390 4.353 3.960 0.005 0.000 0.278 54 G HA3 0.390 4.353 3.960 0.005 0.000 0.278 54 G C -1.612 173.289 174.900 0.002 0.000 1.307 54 G CA -1.092 44.019 45.100 0.018 0.000 1.016 54 G HN 0.561 nan 8.290 nan 0.000 0.503 55 P HA 0.149 nan 4.420 nan 0.000 0.262 55 P C -0.256 176.752 177.300 -0.486 0.000 1.304 55 P CA 0.423 63.366 63.100 -0.263 0.000 0.859 55 P CB 0.339 31.842 31.700 -0.329 0.000 1.310 56 H N -0.002 119.081 119.070 0.022 0.000 2.551 56 H HA 0.222 4.781 4.556 0.005 0.000 0.238 56 H C 1.237 176.570 175.328 0.010 0.000 1.345 56 H CA -0.461 55.593 56.048 0.011 0.000 1.105 56 H CB 0.516 30.286 29.762 0.013 0.000 1.805 56 H HN 0.056 nan 8.280 nan 0.000 0.553 57 L N 0.977 122.231 121.223 0.053 0.000 2.046 57 L HA -0.098 4.245 4.340 0.005 0.000 0.208 57 L C 0.730 177.585 176.870 -0.025 0.000 1.077 57 L CA 1.001 55.857 54.840 0.027 0.000 0.747 57 L CB 0.356 42.403 42.059 -0.020 0.000 0.896 57 L HN 0.147 nan 8.230 nan 0.000 0.432 58 V N -2.371 117.521 119.914 -0.036 0.000 2.716 58 V HA 0.337 4.460 4.120 0.005 0.000 0.304 58 V C -0.037 176.042 176.094 -0.024 0.000 1.053 58 V CA -1.045 61.217 62.300 -0.063 0.000 0.984 58 V CB 1.286 33.056 31.823 -0.089 0.000 1.021 58 V HN 0.243 nan 8.190 nan 0.000 0.467 59 Q N 1.712 121.487 119.800 -0.042 0.000 2.414 59 Q HA 0.223 4.566 4.340 0.005 0.000 0.206 59 Q C 1.698 177.687 176.000 -0.018 0.000 1.058 59 Q CA 0.215 55.999 55.803 -0.033 0.000 1.025 59 Q CB 0.806 29.514 28.738 -0.050 0.000 1.196 59 Q HN 1.067 nan 8.270 nan 0.000 0.586 60 S N 0.063 115.754 115.700 -0.015 0.000 2.440 60 S HA -0.168 4.305 4.470 0.005 0.000 0.238 60 S C 0.855 175.451 174.600 -0.006 0.000 1.010 60 S CA 1.701 59.895 58.200 -0.009 0.000 0.972 60 S CB -0.248 62.946 63.200 -0.010 0.000 0.774 60 S HN 0.755 nan 8.310 nan 0.000 0.501 61 D N -0.137 120.259 120.400 -0.007 0.000 2.368 61 D HA 0.310 4.953 4.640 0.005 0.000 0.218 61 D C 1.300 177.602 176.300 0.004 0.000 1.112 61 D CA 0.308 54.308 54.000 0.000 0.000 0.834 61 D CB -0.567 40.235 40.800 0.003 0.000 0.953 61 D HN 0.518 nan 8.370 nan 0.000 0.505 62 G N 0.557 109.350 108.800 -0.010 0.000 2.168 62 G HA2 -0.303 3.659 3.960 0.005 0.000 0.263 62 G HA3 -0.303 3.659 3.960 0.005 0.000 0.263 62 G C 0.542 175.422 174.900 -0.033 0.000 0.977 62 G CA 0.790 45.873 45.100 -0.028 0.000 0.659 62 G HN 0.789 nan 8.290 nan 0.000 0.533 63 T N -1.905 112.653 114.554 0.005 0.000 2.882 63 T HA 0.607 4.960 4.350 0.005 0.000 0.287 63 T C 0.301 174.974 174.700 -0.045 0.000 1.014 63 T CA -0.223 61.902 62.100 0.041 0.000 1.049 63 T CB 2.428 71.333 68.868 0.060 0.000 1.001 63 T HN 0.773 nan 8.240 nan 0.000 0.525 64 V N 4.397 124.288 119.914 -0.038 0.000 2.406 64 V HA 0.337 4.460 4.120 0.005 0.000 0.272 64 V C -1.969 174.105 176.094 -0.034 0.000 1.043 64 V CA -2.012 60.231 62.300 -0.095 0.000 0.915 64 V CB 0.598 32.300 31.823 -0.202 0.000 0.988 64 V HN 0.837 nan 8.190 nan 0.000 0.466 65 P HA 0.156 nan 4.420 nan 0.000 0.264 65 P C -0.013 177.051 177.300 -0.392 0.000 1.193 65 P CA 0.288 63.067 63.100 -0.535 0.000 0.763 65 P CB 0.142 31.299 31.700 -0.906 0.000 0.810 66 F N -1.152 118.926 119.950 0.213 0.000 2.656 66 F HA -0.185 4.345 4.527 0.005 0.000 0.381 66 F C -0.227 175.631 175.800 0.096 0.000 0.603 66 F CA 0.508 58.578 58.000 0.116 0.000 1.335 66 F CB -2.853 36.167 39.000 0.033 0.000 1.836 66 F HN 0.306 nan 8.300 nan 0.000 0.290 67 W N 0.439 121.820 121.300 0.135 0.000 2.844 67 W HA 0.812 5.475 4.660 0.005 0.000 0.340 67 W C -0.168 176.415 176.519 0.107 0.000 1.093 67 W CA -1.149 56.278 57.345 0.137 0.000 1.212 67 W CB 1.553 31.085 29.460 0.120 0.000 1.422 67 W HN 0.164 nan 8.180 nan 0.000 0.515 68 A N 3.168 126.192 122.820 0.339 0.000 2.305 68 A HA 0.683 5.006 4.320 0.005 0.000 0.322 68 A C -0.699 177.052 177.584 0.279 0.000 1.187 68 A CA -0.472 51.692 52.037 0.212 0.000 0.825 68 A CB 0.347 19.403 19.000 0.094 0.000 1.164 68 A HN 0.677 nan 8.150 nan 0.000 0.498 69 H N 0.327 119.462 119.070 0.107 0.000 2.622 69 H HA 0.865 5.424 4.556 0.005 0.000 0.363 69 H C -0.697 174.665 175.328 0.055 0.000 1.151 69 H CA -0.411 55.690 56.048 0.087 0.000 1.184 69 H CB 1.720 31.492 29.762 0.017 0.000 1.643 69 H HN 0.849 nan 8.280 nan 0.000 0.531 70 A N 1.136 124.008 122.820 0.086 0.000 2.583 70 A HA 0.727 5.050 4.320 0.005 0.000 0.289 70 A C 0.669 178.288 177.584 0.058 0.000 1.151 70 A CA -0.170 51.868 52.037 0.001 0.000 0.695 70 A CB 1.003 19.994 19.000 -0.014 0.000 1.290 70 A HN 1.545 nan 8.150 nan 0.000 0.419 71 G N 0.481 109.293 108.800 0.019 0.000 2.574 71 G HA2 -0.315 3.647 3.960 0.005 0.000 0.286 71 G HA3 -0.315 3.647 3.960 0.005 0.000 0.286 71 G C 0.261 175.190 174.900 0.048 0.000 1.212 71 G CA 0.722 45.839 45.100 0.028 0.000 0.979 71 G HN 1.153 nan 8.290 nan 0.000 0.557 72 N N 1.782 120.513 118.700 0.052 0.000 2.279 72 N HA 0.480 5.223 4.740 0.005 0.000 0.226 72 N C 0.627 176.175 175.510 0.063 0.000 1.126 72 N CA 0.095 53.176 53.050 0.053 0.000 0.846 72 N CB 0.485 38.994 38.487 0.036 0.000 1.050 72 N HN 0.863 nan 8.380 nan 0.000 0.502 73 A N 1.075 123.948 122.820 0.089 0.000 2.520 73 A HA 0.235 4.558 4.320 0.005 0.000 0.245 73 A C -0.041 177.558 177.584 0.025 0.000 1.072 73 A CA 0.333 52.409 52.037 0.066 0.000 0.761 73 A CB -0.180 18.877 19.000 0.096 0.000 1.004 73 A HN 0.241 nan 8.150 nan 0.000 0.499 74 I N 4.623 125.165 120.570 -0.046 0.000 2.437 74 I HA 0.308 4.481 4.170 0.005 0.000 0.279 74 I C -2.413 173.598 176.117 -0.176 0.000 1.028 74 I CA -1.795 59.449 61.300 -0.094 0.000 1.142 74 I CB 1.713 39.688 38.000 -0.042 0.000 1.266 74 I HN 0.338 nan 8.210 nan 0.000 0.461 75 P HA 0.283 nan 4.420 nan 0.000 0.271 75 P C -0.442 176.741 177.300 -0.195 0.000 1.218 75 P CA -0.177 62.730 63.100 -0.322 0.000 0.780 75 P CB 1.037 32.454 31.700 -0.471 0.000 0.901 76 S N -0.449 115.156 115.700 -0.158 0.000 2.720 76 S HA 0.372 4.845 4.470 0.005 0.000 0.287 76 S C 1.144 175.692 174.600 -0.087 0.000 1.168 76 S CA 0.060 58.200 58.200 -0.100 0.000 0.832 76 S CB 0.743 63.900 63.200 -0.071 0.000 1.166 76 S HN 0.329 nan 8.310 nan 0.000 0.493 77 S N 0.277 115.941 115.700 -0.060 0.000 2.419 77 S HA -0.123 4.350 4.470 0.005 0.000 0.233 77 S C 0.854 175.415 174.600 -0.065 0.000 1.016 77 S CA 1.529 59.697 58.200 -0.054 0.000 0.974 77 S CB -0.828 62.340 63.200 -0.052 0.000 0.786 77 S HN 0.902 nan 8.310 nan 0.000 0.492 78 D N 0.287 120.654 120.400 -0.055 0.000 2.500 78 D HA 0.166 4.809 4.640 0.005 0.000 0.217 78 D C 0.434 176.731 176.300 -0.004 0.000 1.159 78 D CA -0.213 53.766 54.000 -0.036 0.000 0.828 78 D CB -0.211 40.562 40.800 -0.045 0.000 1.039 78 D HN 0.766 nan 8.370 nan 0.000 0.512 79 Q N -0.750 119.039 119.800 -0.018 0.000 2.848 79 Q HA 0.371 4.714 4.340 0.005 0.000 0.288 79 Q C -1.747 174.210 176.000 -0.072 0.000 0.907 79 Q CA -0.932 54.872 55.803 0.002 0.000 0.792 79 Q CB 0.529 29.277 28.738 0.017 0.000 1.534 79 Q HN 0.009 nan 8.270 nan 0.000 0.419 80 I N 1.222 121.743 120.570 -0.081 0.000 2.362 80 I HA 0.439 4.612 4.170 0.005 0.000 0.289 80 I C -0.212 175.875 176.117 -0.049 0.000 0.994 80 I CA -0.719 60.489 61.300 -0.153 0.000 1.158 80 I CB 1.710 39.519 38.000 -0.319 0.000 1.315 80 I HN 0.561 nan 8.210 nan 0.000 0.451 81 R N 5.381 125.857 120.500 -0.041 0.000 2.429 81 R HA 0.246 4.589 4.340 0.005 0.000 0.302 81 R C 0.453 176.767 176.300 0.024 0.000 1.268 81 R CA -0.154 55.954 56.100 0.014 0.000 1.090 81 R CB 0.513 30.821 30.300 0.014 0.000 1.102 81 R HN 0.656 nan 8.270 nan 0.000 0.522 82 V N 2.863 122.808 119.914 0.052 0.000 2.427 82 V HA -0.055 4.068 4.120 0.005 0.000 0.248 82 V C 0.840 176.971 176.094 0.062 0.000 1.051 82 V CA 1.834 64.165 62.300 0.051 0.000 1.048 82 V CB -0.338 31.521 31.823 0.060 0.000 0.666 82 V HN 0.800 nan 8.190 nan 0.000 0.456 83 A N 0.381 123.259 122.820 0.096 0.000 2.408 83 A HA 0.743 5.066 4.320 0.005 0.000 0.295 83 A C -2.991 174.698 177.584 0.175 0.000 1.040 83 A CA -1.397 50.699 52.037 0.099 0.000 0.707 83 A CB 1.639 20.654 19.000 0.024 0.000 1.235 83 A HN 0.105 nan 8.150 nan 0.000 0.418 84 P HA 0.225 nan 4.420 nan 0.000 0.278 84 P C 0.328 177.696 177.300 0.113 0.000 1.266 84 P CA -0.327 62.833 63.100 0.101 0.000 0.807 84 P CB 1.100 32.835 31.700 0.058 0.000 1.094 85 S N 0.065 115.813 115.700 0.081 0.000 3.544 85 S HA 0.240 4.713 4.470 0.005 0.000 0.227 85 S C 0.339 174.970 174.600 0.052 0.000 1.387 85 S CA -0.337 57.905 58.200 0.070 0.000 1.182 85 S CB -1.601 61.623 63.200 0.040 0.000 1.243 85 S HN 0.243 nan 8.310 nan 0.000 0.467 86 L N 0.304 121.560 121.223 0.055 0.000 2.303 86 L HA 0.530 4.873 4.340 0.005 0.000 0.266 86 L C 0.316 177.206 176.870 0.033 0.000 1.011 86 L CA -1.283 53.579 54.840 0.036 0.000 0.818 86 L CB 1.283 43.360 42.059 0.029 0.000 1.326 86 L HN 0.102 nan 8.230 nan 0.000 0.435 87 K N 0.330 120.741 120.400 0.018 0.000 2.436 87 K HA 0.137 4.460 4.320 0.005 0.000 0.275 87 K C 0.223 176.825 176.600 0.002 0.000 0.999 87 K CA 0.141 56.432 56.287 0.007 0.000 0.980 87 K CB 0.446 32.945 32.500 -0.001 0.000 0.919 87 K HN 0.663 nan 8.250 nan 0.000 0.484 88 S N 1.776 117.471 115.700 -0.008 0.000 3.711 88 S HA -0.130 4.343 4.470 0.005 0.000 0.374 88 S C -0.393 174.201 174.600 -0.010 0.000 0.969 88 S CA 0.549 58.737 58.200 -0.019 0.000 1.198 88 S CB -1.124 62.062 63.200 -0.024 0.000 0.903 88 S HN 0.525 nan 8.310 nan 0.000 0.493 89 Q N 0.540 120.340 119.800 0.001 0.000 2.226 89 Q HA 0.648 4.991 4.340 0.005 0.000 0.256 89 Q C 0.463 176.462 176.000 -0.002 0.000 0.962 89 Q CA -0.313 55.495 55.803 0.009 0.000 0.887 89 Q CB 1.260 30.017 28.738 0.031 0.000 1.282 89 Q HN 0.513 nan 8.270 nan 0.000 0.449 90 R N -0.378 120.126 120.500 0.006 0.000 2.621 90 R HA 0.792 5.135 4.340 0.005 0.000 0.284 90 R C -0.606 175.714 176.300 0.034 0.000 0.998 90 R CA -0.687 55.420 56.100 0.012 0.000 0.895 90 R CB 2.248 32.550 30.300 0.004 0.000 1.195 90 R HN 0.778 nan 8.270 nan 0.000 0.450 91 G N 0.220 109.052 108.800 0.054 0.000 2.704 91 G HA2 0.561 4.524 3.960 0.005 0.000 0.293 91 G HA3 0.561 4.524 3.960 0.005 0.000 0.293 91 G C -1.316 173.661 174.900 0.128 0.000 1.421 91 G CA -0.499 44.650 45.100 0.082 0.000 0.870 91 G HN 0.569 nan 8.290 nan 0.000 0.492 92 S N -1.492 114.310 115.700 0.170 0.000 2.596 92 S HA 0.808 5.281 4.470 0.005 0.000 0.270 92 S C -1.477 173.289 174.600 0.277 0.000 1.155 92 S CA -0.756 57.594 58.200 0.250 0.000 0.827 92 S CB 1.984 65.427 63.200 0.404 0.000 1.130 92 S HN 1.365 nan 8.310 nan 0.000 0.467 93 V N 1.038 121.116 119.914 0.273 0.000 2.612 93 V HA 0.619 4.742 4.120 0.005 0.000 0.301 93 V C -1.659 174.695 176.094 0.432 0.000 1.059 93 V CA -0.427 62.077 62.300 0.340 0.000 0.886 93 V CB 0.996 32.889 31.823 0.117 0.000 1.007 93 V HN 0.956 nan 8.190 nan 0.000 0.426 94 W N 1.666 123.200 121.300 0.391 0.000 2.936 94 W HA 0.639 5.302 4.660 0.004 0.000 0.338 94 W C 0.613 177.102 176.519 -0.051 0.000 1.121 94 W CA -0.666 56.783 57.345 0.174 0.000 1.209 94 W CB 1.918 31.347 29.460 -0.051 0.000 1.420 94 W HN 0.688 nan 8.180 nan 0.000 0.516 95 T N -0.772 113.579 114.554 -0.339 0.000 2.946 95 T HA 0.089 4.442 4.350 0.005 0.000 0.311 95 T C 0.822 175.529 174.700 0.011 0.000 1.063 95 T CA -0.075 61.674 62.100 -0.585 0.000 1.139 95 T CB 1.094 69.660 68.868 -0.504 0.000 0.994 95 T HN 0.554 nan 8.240 nan 0.000 0.547 96 K N 0.927 121.305 120.400 -0.037 0.000 2.155 96 K HA 0.023 4.346 4.320 0.005 0.000 0.203 96 K C 1.289 177.960 176.600 0.119 0.000 1.052 96 K CA 1.091 57.421 56.287 0.073 0.000 0.948 96 K CB -0.020 32.515 32.500 0.058 0.000 0.728 96 K HN 0.913 nan 8.250 nan 0.000 0.448 97 T N -1.421 113.135 114.554 0.002 0.000 2.930 97 T HA 0.351 4.704 4.350 0.005 0.000 0.290 97 T C -0.503 173.998 174.700 -0.331 0.000 1.052 97 T CA -1.114 60.927 62.100 -0.099 0.000 1.017 97 T CB 2.090 70.903 68.868 -0.091 0.000 1.137 97 T HN -0.171 nan 8.240 nan 0.000 0.511 98 K N 0.895 120.974 120.400 -0.535 0.000 2.326 98 K HA 0.576 4.899 4.320 0.005 0.000 0.275 98 K C 0.046 176.401 176.600 -0.409 0.000 1.018 98 K CA -0.575 55.332 56.287 -0.633 0.000 0.962 98 K CB 0.883 33.074 32.500 -0.516 0.000 0.953 98 K HN 0.807 nan 8.250 nan 0.000 0.475 99 A N 1.353 123.760 122.820 -0.687 0.000 2.306 99 A HA 0.584 4.906 4.320 0.005 0.000 0.314 99 A C -0.379 176.723 177.584 -0.804 0.000 1.164 99 A CA -0.581 50.773 52.037 -1.140 0.000 0.822 99 A CB 1.000 18.976 19.000 -1.706 0.000 1.130 99 A HN 0.734 nan 8.150 nan 0.000 0.496 100 A N 2.281 124.610 122.820 -0.820 0.000 3.064 100 A HA 0.634 4.957 4.320 0.005 0.000 0.339 100 A C -1.090 176.396 177.584 -0.165 0.000 1.078 100 A CA -0.315 51.509 52.037 -0.356 0.000 0.869 100 A CB -0.426 18.477 19.000 -0.163 0.000 1.067 100 A HN 0.521 nan 8.150 nan 0.000 0.480 101 F N 0.113 120.118 119.950 0.091 0.000 2.444 101 F HA 0.393 4.923 4.527 0.004 0.000 0.342 101 F C 1.312 177.276 175.800 0.273 0.000 1.121 101 F CA -1.276 56.840 58.000 0.193 0.000 0.997 101 F CB 1.448 40.613 39.000 0.275 0.000 1.130 101 F HN 0.636 nan 8.300 nan 0.000 0.454 102 E N 1.773 122.211 120.200 0.397 0.000 2.051 102 E HA -0.138 4.215 4.350 0.005 0.000 0.192 102 E C -0.122 176.680 176.600 0.337 0.000 0.991 102 E CA 1.088 57.664 56.400 0.294 0.000 0.799 102 E CB 0.247 30.055 29.700 0.180 0.000 0.748 102 E HN 0.520 nan 8.360 nan 0.000 0.449 103 N N -0.450 118.440 118.700 0.316 0.000 2.238 103 N HA 0.228 4.971 4.740 0.005 0.000 0.302 103 N C -1.050 174.669 175.510 0.349 0.000 1.072 103 N CA -0.407 52.778 53.050 0.226 0.000 0.792 103 N CB 1.516 40.108 38.487 0.175 0.000 1.425 103 N HN 0.191 nan 8.380 nan 0.000 0.478 104 W N -0.002 121.476 121.300 0.297 0.000 3.025 104 W HA 0.591 5.253 4.660 0.004 0.000 0.343 104 W C -1.467 175.166 176.519 0.190 0.000 1.246 104 W CA -0.666 56.815 57.345 0.228 0.000 1.178 104 W CB 1.355 31.030 29.460 0.358 0.000 1.463 104 W HN 0.445 nan 8.180 nan 0.000 0.578 105 E N 1.478 122.040 120.200 0.605 0.000 2.304 105 E HA 0.457 4.810 4.350 0.005 0.000 0.277 105 E C -1.685 175.181 176.600 0.443 0.000 0.898 105 E CA -0.676 55.978 56.400 0.423 0.000 0.764 105 E CB 2.878 32.664 29.700 0.144 0.000 1.216 105 E HN 0.542 nan 8.360 nan 0.000 0.419 106 V N 0.776 120.889 119.914 0.333 0.000 2.628 106 V HA 0.655 4.777 4.120 0.005 0.000 0.306 106 V C -0.638 175.463 176.094 0.012 0.000 1.045 106 V CA -0.618 61.725 62.300 0.073 0.000 0.905 106 V CB 1.708 33.383 31.823 -0.247 0.000 0.997 106 V HN 0.717 nan 8.190 nan 0.000 0.436 107 E N 3.084 123.289 120.200 0.009 0.000 2.155 107 E HA 0.611 4.964 4.350 0.005 0.000 0.264 107 E C -1.419 175.100 176.600 -0.136 0.000 0.886 107 E CA -0.616 55.789 56.400 0.009 0.000 0.752 107 E CB 2.332 32.116 29.700 0.139 0.000 1.133 107 E HN 0.678 nan 8.360 nan 0.000 0.414 108 V N 3.103 122.929 119.914 -0.147 0.000 2.409 108 V HA 0.310 4.433 4.120 0.005 0.000 0.291 108 V C -0.086 176.033 176.094 0.042 0.000 1.020 108 V CA -0.609 61.582 62.300 -0.182 0.000 0.848 108 V CB 1.835 33.476 31.823 -0.303 0.000 0.990 108 V HN 0.639 nan 8.190 nan 0.000 0.430 109 T N 6.702 121.277 114.554 0.036 0.000 2.771 109 T HA 0.774 5.127 4.350 0.005 0.000 0.281 109 T C -0.608 174.152 174.700 0.100 0.000 0.982 109 T CA -0.178 61.930 62.100 0.012 0.000 0.978 109 T CB 0.592 69.450 68.868 -0.017 0.000 0.930 109 T HN 0.592 nan 8.240 nan 0.000 0.447 110 F N 0.362 120.251 119.950 -0.102 0.000 2.685 110 F HA 0.824 5.354 4.527 0.005 0.000 0.315 110 F C -1.049 174.703 175.800 -0.080 0.000 1.126 110 F CA -1.584 56.358 58.000 -0.096 0.000 0.950 110 F CB 1.577 40.477 39.000 -0.167 0.000 1.360 110 F HN 0.246 nan 8.300 nan 0.000 0.469 111 R N 0.983 121.575 120.500 0.153 0.000 2.686 111 R HA 0.778 5.121 4.340 0.005 0.000 0.283 111 R C -2.000 174.416 176.300 0.192 0.000 0.978 111 R CA -1.296 54.844 56.100 0.066 0.000 0.897 111 R CB 2.753 33.050 30.300 -0.004 0.000 1.192 111 R HN 0.605 nan 8.270 nan 0.000 0.457 112 V N 2.089 122.104 119.914 0.167 0.000 2.409 112 V HA 0.384 4.507 4.120 0.005 0.000 0.290 112 V C -0.645 175.450 176.094 0.002 0.000 1.017 112 V CA -0.551 61.792 62.300 0.072 0.000 0.841 112 V CB 1.885 33.868 31.823 0.268 0.000 1.003 112 V HN 0.787 nan 8.190 nan 0.000 0.426 113 T N 3.406 117.920 114.554 -0.066 0.000 2.841 113 T HA 0.812 5.165 4.350 0.005 0.000 0.285 113 T C 0.147 174.819 174.700 -0.047 0.000 0.991 113 T CA -0.531 61.540 62.100 -0.047 0.000 0.966 113 T CB 1.802 70.646 68.868 -0.040 0.000 0.962 113 T HN 0.990 nan 8.240 nan 0.000 0.438 114 G N 1.162 109.945 108.800 -0.028 0.000 2.704 114 G HA2 0.448 4.411 3.960 0.005 0.000 0.293 114 G HA3 0.448 4.411 3.960 0.005 0.000 0.293 114 G C 0.254 175.152 174.900 -0.003 0.000 1.421 114 G CA -0.804 44.290 45.100 -0.010 0.000 0.870 114 G HN 0.390 nan 8.290 nan 0.000 0.492 115 R N 0.019 120.522 120.500 0.006 0.000 2.148 115 R HA 0.029 4.372 4.340 0.005 0.000 0.223 115 R C 1.487 177.794 176.300 0.012 0.000 1.088 115 R CA 0.840 56.944 56.100 0.006 0.000 0.985 115 R CB -0.325 29.980 30.300 0.009 0.000 0.880 115 R HN 0.526 nan 8.270 nan 0.000 0.451 116 G N -0.363 108.451 108.800 0.022 0.000 2.451 116 G HA2 0.189 4.152 3.960 0.005 0.000 0.303 116 G HA3 0.189 4.152 3.960 0.005 0.000 0.303 116 G C 0.445 175.361 174.900 0.026 0.000 1.166 116 G CA -0.587 44.531 45.100 0.030 0.000 0.884 116 G HN 0.065 nan 8.290 nan 0.000 0.514 117 R N -0.421 120.095 120.500 0.027 0.000 2.189 117 R HA 0.023 4.366 4.340 0.005 0.000 0.223 117 R C 0.207 176.524 176.300 0.028 0.000 1.092 117 R CA 0.634 56.745 56.100 0.019 0.000 0.989 117 R CB -0.078 30.232 30.300 0.017 0.000 0.876 117 R HN 0.289 nan 8.270 nan 0.000 0.457 118 I N 0.243 120.849 120.570 0.058 0.000 2.404 118 I HA 0.374 4.546 4.170 0.005 0.000 0.293 118 I C 0.568 176.766 176.117 0.136 0.000 0.992 118 I CA -0.422 60.941 61.300 0.104 0.000 1.149 118 I CB 1.315 39.402 38.000 0.145 0.000 1.315 118 I HN 0.054 nan 8.210 nan 0.000 0.446 119 G N 3.462 112.364 108.800 0.170 0.000 3.042 119 G HA2 0.908 4.871 3.960 0.005 0.000 0.278 119 G HA3 0.908 4.871 3.960 0.005 0.000 0.278 119 G C -1.631 173.437 174.900 0.281 0.000 1.371 119 G CA -0.614 44.593 45.100 0.178 0.000 1.009 119 G HN 0.837 nan 8.290 nan 0.000 0.523 120 A N -1.132 121.834 122.820 0.244 0.000 2.608 120 A HA 0.673 4.996 4.320 0.005 0.000 0.292 120 A C -0.332 177.454 177.584 0.338 0.000 1.066 120 A CA -0.327 51.867 52.037 0.263 0.000 0.676 120 A CB 1.270 20.255 19.000 -0.026 0.000 1.277 120 A HN 0.457 nan 8.150 nan 0.000 0.413 121 D N -0.231 120.373 120.400 0.339 0.000 2.379 121 D HA 0.397 5.039 4.640 0.005 0.000 0.218 121 D C 0.882 177.560 176.300 0.630 0.000 1.006 121 D CA 1.866 56.090 54.000 0.373 0.000 0.893 121 D CB 1.109 42.035 40.800 0.211 0.000 1.019 121 D HN 1.279 nan 8.370 nan 0.000 0.503 122 G N 0.450 109.611 108.800 0.602 0.000 2.369 122 G HA2 0.179 4.142 3.960 0.005 0.000 0.295 122 G HA3 0.179 4.142 3.960 0.005 0.000 0.295 122 G C -2.092 172.890 174.900 0.137 0.000 1.298 122 G CA -0.678 44.739 45.100 0.529 0.000 0.940 122 G HN 0.148 nan 8.290 nan 0.000 0.536 123 L N -0.166 120.986 121.223 -0.118 0.000 2.370 123 L HA 0.944 5.287 4.340 0.005 0.000 0.266 123 L C 0.057 176.684 176.870 -0.404 0.000 1.002 123 L CA -0.537 54.142 54.840 -0.268 0.000 0.818 123 L CB 1.933 43.745 42.059 -0.412 0.000 1.325 123 L HN 1.741 nan 8.230 nan 0.000 0.418 124 A N 5.073 127.710 122.820 -0.305 0.000 2.371 124 A HA 0.772 5.095 4.320 0.005 0.000 0.311 124 A C -1.150 176.226 177.584 -0.347 0.000 1.068 124 A CA -0.541 51.272 52.037 -0.372 0.000 0.744 124 A CB 1.167 19.844 19.000 -0.538 0.000 1.239 124 A HN 0.653 nan 8.150 nan 0.000 0.435 125 I N 1.035 121.403 120.570 -0.336 0.000 2.441 125 I HA 0.483 4.656 4.170 0.005 0.000 0.295 125 I C -1.130 174.831 176.117 -0.260 0.000 0.994 125 I CA -0.311 60.912 61.300 -0.128 0.000 1.144 125 I CB 1.641 39.673 38.000 0.054 0.000 1.314 125 I HN 0.749 nan 8.210 nan 0.000 0.445 126 W N 5.463 126.800 121.300 0.062 0.000 2.819 126 W HA 0.470 5.133 4.660 0.005 0.000 0.337 126 W C -1.098 175.505 176.519 0.139 0.000 1.077 126 W CA -0.725 56.618 57.345 -0.005 0.000 1.226 126 W CB 1.350 30.608 29.460 -0.337 0.000 1.419 126 W HN 0.247 nan 8.180 nan 0.000 0.502 127 Y N 2.397 122.872 120.300 0.291 0.000 2.326 127 Y HA 0.767 5.320 4.550 0.005 0.000 0.329 127 Y C -0.777 175.247 175.900 0.207 0.000 0.973 127 Y CA -1.018 57.093 58.100 0.018 0.000 1.162 127 Y CB 0.786 39.152 38.460 -0.157 0.000 1.147 127 Y HN 0.554 nan 8.280 nan 0.000 0.456 128 A N 4.953 127.621 122.820 -0.253 0.000 2.572 128 A HA 0.355 4.677 4.320 0.005 0.000 0.295 128 A C 0.525 177.967 177.584 -0.236 0.000 1.072 128 A CA -0.410 51.594 52.037 -0.054 0.000 0.691 128 A CB 1.479 20.669 19.000 0.317 0.000 1.291 128 A HN 0.870 nan 8.150 nan 0.000 0.404 129 E N 0.926 121.029 120.200 -0.162 0.000 2.070 129 E HA -0.202 4.151 4.350 0.005 0.000 0.197 129 E C 0.147 176.719 176.600 -0.046 0.000 1.004 129 E CA 1.717 58.033 56.400 -0.140 0.000 0.805 129 E CB -0.058 29.592 29.700 -0.083 0.000 0.744 129 E HN 0.732 nan 8.360 nan 0.000 0.451 130 N N -0.030 118.604 118.700 -0.109 0.000 2.384 130 N HA 0.151 4.894 4.740 0.005 0.000 0.301 130 N C -1.277 173.870 175.510 -0.605 0.000 1.133 130 N CA -0.583 52.315 53.050 -0.254 0.000 0.853 130 N CB 1.502 39.835 38.487 -0.257 0.000 1.241 130 N HN 0.001 nan 8.380 nan 0.000 0.502 131 Q N 0.185 119.404 119.800 -0.969 0.000 2.286 131 Q HA 0.122 4.465 4.340 0.005 0.000 0.290 131 Q C 0.280 175.419 176.000 -1.433 0.000 1.049 131 Q CA 0.142 55.114 55.803 -1.385 0.000 0.923 131 Q CB 0.452 28.572 28.738 -1.030 0.000 1.183 131 Q HN 0.758 nan 8.270 nan 0.000 0.383 132 G N 3.373 110.767 108.800 -2.343 0.000 4.699 132 G HA2 0.249 4.212 3.960 0.005 0.000 0.308 132 G HA3 0.249 4.212 3.960 0.005 0.000 0.308 132 G C 0.697 174.999 174.900 -0.997 0.000 1.399 132 G CA -0.280 44.020 45.100 -1.333 0.000 1.221 132 G HN 0.634 nan 8.290 nan 0.000 0.596 133 L N -0.602 120.127 121.223 -0.822 0.000 2.081 133 L HA 0.000 4.343 4.340 0.005 0.000 0.212 133 L C 1.064 177.852 176.870 -0.137 0.000 1.080 133 L CA 1.378 55.994 54.840 -0.374 0.000 0.754 133 L CB -0.024 41.871 42.059 -0.274 0.000 0.893 133 L HN 0.328 nan 8.230 nan 0.000 0.433 134 E N -1.538 118.561 120.200 -0.167 0.000 2.292 134 E HA 0.596 4.949 4.350 0.005 0.000 0.272 134 E C -0.453 176.099 176.600 -0.080 0.000 0.881 134 E CA -0.159 56.192 56.400 -0.082 0.000 0.754 134 E CB 2.308 31.964 29.700 -0.073 0.000 1.201 134 E HN 0.116 nan 8.360 nan 0.000 0.425 135 G N 1.952 110.731 108.800 -0.035 0.000 2.321 135 G HA2 0.178 4.141 3.960 0.005 0.000 0.296 135 G HA3 0.178 4.141 3.960 0.005 0.000 0.296 135 G C -2.725 172.177 174.900 0.003 0.000 1.287 135 G CA -0.728 44.363 45.100 -0.015 0.000 0.846 135 G HN 0.314 nan 8.290 nan 0.000 0.508 136 P HA 0.234 nan 4.420 nan 0.000 0.255 136 P C 0.100 177.392 177.300 -0.014 0.000 1.248 136 P CA 0.188 63.280 63.100 -0.013 0.000 0.807 136 P CB 0.620 32.328 31.700 0.013 0.000 1.150 137 V N 1.727 121.672 119.914 0.052 0.000 2.240 137 V HA 0.252 4.375 4.120 0.005 0.000 0.265 137 V C 0.103 176.216 176.094 0.032 0.000 1.073 137 V CA -0.556 61.744 62.300 -0.000 0.000 0.857 137 V CB -1.471 30.452 31.823 0.167 0.000 1.114 137 V HN 0.011 nan 8.190 nan 0.000 0.469 138 F N 3.354 123.242 119.950 -0.104 0.000 3.048 138 F HA -0.223 4.307 4.527 0.005 0.000 0.269 138 F C 1.648 177.455 175.800 0.011 0.000 0.960 138 F CA 1.232 59.173 58.000 -0.098 0.000 0.909 138 F CB -1.572 37.264 39.000 -0.274 0.000 0.837 138 F HN 0.780 nan 8.300 nan 0.000 0.768 139 G N -1.466 107.392 108.800 0.097 0.000 2.225 139 G HA2 -0.235 3.728 3.960 0.005 0.000 0.254 139 G HA3 -0.235 3.728 3.960 0.005 0.000 0.254 139 G C 0.382 175.350 174.900 0.115 0.000 0.988 139 G CA 0.238 45.395 45.100 0.094 0.000 0.625 139 G HN 0.703 nan 8.290 nan 0.000 0.527 140 S N -0.156 115.639 115.700 0.158 0.000 2.739 140 S HA 0.825 5.298 4.470 0.005 0.000 0.306 140 S C 0.613 175.179 174.600 -0.057 0.000 1.115 140 S CA 0.125 58.346 58.200 0.035 0.000 0.985 140 S CB 1.628 64.798 63.200 -0.049 0.000 1.133 140 S HN 1.581 nan 8.310 nan 0.000 0.541 141 A N 1.316 124.017 122.820 -0.199 0.000 2.498 141 A HA 0.284 4.607 4.320 0.005 0.000 0.239 141 A C 0.236 177.873 177.584 0.087 0.000 1.068 141 A CA -0.040 51.936 52.037 -0.102 0.000 0.766 141 A CB -0.122 18.757 19.000 -0.203 0.000 1.003 141 A HN 0.741 nan 8.150 nan 0.000 0.497 142 D N 0.145 120.671 120.400 0.210 0.000 2.414 142 D HA 0.344 4.987 4.640 0.005 0.000 0.251 142 D C 0.754 177.252 176.300 0.331 0.000 1.252 142 D CA 0.029 54.284 54.000 0.426 0.000 0.999 142 D CB 0.221 41.223 40.800 0.336 0.000 1.093 142 D HN 0.571 nan 8.370 nan 0.000 0.515 143 L N -0.769 120.579 121.223 0.208 0.000 3.634 143 L HA -0.215 4.128 4.340 0.005 0.000 0.423 143 L C -0.357 176.516 176.870 0.005 0.000 1.253 143 L CA 0.030 54.821 54.840 -0.082 0.000 0.885 143 L CB -1.900 40.072 42.059 -0.145 0.000 1.789 143 L HN 0.428 nan 8.230 nan 0.000 0.904 144 W N -0.487 120.850 121.300 0.062 0.000 2.161 144 W HA 0.536 5.199 4.660 0.005 0.000 0.344 144 W C 0.546 177.104 176.519 0.066 0.000 1.262 144 W CA -0.722 56.652 57.345 0.049 0.000 1.270 144 W CB 0.213 29.771 29.460 0.164 0.000 1.126 144 W HN 0.134 nan 8.180 nan 0.000 0.598 145 N N 1.585 120.377 118.700 0.153 0.000 2.621 145 N HA 0.530 5.273 4.740 0.005 0.000 0.237 145 N C -0.107 175.523 175.510 0.201 0.000 0.997 145 N CA 0.448 53.533 53.050 0.058 0.000 0.918 145 N CB 0.814 39.301 38.487 -0.001 0.000 1.122 145 N HN 0.967 nan 8.380 nan 0.000 0.510 146 G N 0.337 109.326 108.800 0.315 0.000 2.470 146 G HA2 0.165 4.128 3.960 0.005 0.000 0.145 146 G HA3 0.165 4.128 3.960 0.005 0.000 0.145 146 G C -1.936 173.318 174.900 0.589 0.000 1.223 146 G CA -0.026 45.325 45.100 0.417 0.000 1.058 146 G HN 0.544 nan 8.290 nan 0.000 0.469 147 V N 0.724 121.000 119.914 0.603 0.000 2.709 147 V HA 0.857 4.980 4.120 0.005 0.000 0.308 147 V C 0.207 176.449 176.094 0.247 0.000 1.062 147 V CA 0.499 63.078 62.300 0.464 0.000 0.901 147 V CB 1.587 33.597 31.823 0.311 0.000 1.003 147 V HN 1.901 nan 8.190 nan 0.000 0.425 148 G N 5.644 114.357 108.800 -0.145 0.000 2.461 148 G HA2 0.680 4.643 3.960 0.005 0.000 0.323 148 G HA3 0.680 4.643 3.960 0.005 0.000 0.323 148 G C -1.436 172.864 174.900 -1.000 0.000 1.229 148 G CA -0.554 43.994 45.100 -0.919 0.000 0.941 148 G HN 0.627 nan 8.290 nan 0.000 0.477 149 I N 2.355 122.487 120.570 -0.731 0.000 2.359 149 I HA 0.352 4.525 4.170 0.005 0.000 0.284 149 I C -1.028 174.814 176.117 -0.458 0.000 1.018 149 I CA -0.540 60.432 61.300 -0.546 0.000 1.173 149 I CB 1.080 38.945 38.000 -0.225 0.000 1.326 149 I HN 0.161 nan 8.210 nan 0.000 0.462 150 F N 6.035 125.628 119.950 -0.594 0.000 2.404 150 F HA 0.429 4.959 4.527 0.005 0.000 0.354 150 F C -0.096 175.272 175.800 -0.719 0.000 1.122 150 F CA -1.446 56.111 58.000 -0.738 0.000 1.080 150 F CB 0.470 39.043 39.000 -0.712 0.000 1.131 150 F HN 0.208 nan 8.300 nan 0.000 0.471 151 F N 2.407 122.046 119.950 -0.518 0.000 2.406 151 F HA 0.180 4.710 4.527 0.005 0.000 0.358 151 F C 0.530 176.239 175.800 -0.152 0.000 1.161 151 F CA -0.603 57.083 58.000 -0.524 0.000 1.185 151 F CB 0.261 38.567 39.000 -1.157 0.000 1.421 151 F HN 0.298 nan 8.300 nan 0.000 0.576 152 D N 1.623 122.188 120.400 0.276 0.000 2.396 152 D HA 0.151 4.794 4.640 0.005 0.000 0.225 152 D C 0.673 177.298 176.300 0.541 0.000 1.121 152 D CA 0.042 54.298 54.000 0.426 0.000 0.853 152 D CB 1.333 42.379 40.800 0.410 0.000 1.043 152 D HN 0.299 nan 8.370 nan 0.000 0.500 153 S N 2.868 118.932 115.700 0.607 0.000 2.436 153 S HA 0.015 4.487 4.470 0.005 0.000 0.228 153 S C 0.559 175.349 174.600 0.317 0.000 1.014 153 S CA 0.050 58.481 58.200 0.384 0.000 0.950 153 S CB 0.103 63.549 63.200 0.410 0.000 0.784 153 S HN 0.524 nan 8.310 nan 0.000 0.504 154 F N 2.639 122.723 119.950 0.223 0.000 2.427 154 F HA 0.391 4.921 4.527 0.005 0.000 0.346 154 F C -0.419 175.447 175.800 0.111 0.000 1.120 154 F CA -1.672 56.417 58.000 0.148 0.000 1.033 154 F CB 1.066 40.160 39.000 0.156 0.000 1.126 154 F HN -0.178 nan 8.300 nan 0.000 0.462 155 D N 4.495 124.551 120.400 -0.572 0.000 2.508 155 D HA 0.073 4.716 4.640 0.005 0.000 0.224 155 D C 0.631 176.664 176.300 -0.443 0.000 1.171 155 D CA 0.366 54.134 54.000 -0.387 0.000 1.006 155 D CB -0.145 40.459 40.800 -0.326 0.000 1.073 155 D HN 0.616 nan 8.370 nan 0.000 0.513 156 N N 1.197 119.813 118.700 -0.139 0.000 2.309 156 N HA -0.126 4.617 4.740 0.005 0.000 0.182 156 N C 0.777 176.289 175.510 0.003 0.000 1.018 156 N CA 1.098 54.168 53.050 0.034 0.000 0.876 156 N CB 0.223 38.768 38.487 0.096 0.000 0.972 156 N HN 0.441 nan 8.380 nan 0.000 0.434 157 D N -1.252 119.129 120.400 -0.031 0.000 2.349 157 D HA 0.147 4.790 4.640 0.005 0.000 0.214 157 D C 0.974 177.255 176.300 -0.031 0.000 1.063 157 D CA 0.058 54.050 54.000 -0.015 0.000 0.847 157 D CB -0.437 40.362 40.800 -0.003 0.000 0.933 157 D HN 0.094 nan 8.370 nan 0.000 0.513 158 G N 1.297 110.054 108.800 -0.072 0.000 2.249 158 G HA2 -0.308 3.655 3.960 0.005 0.000 0.273 158 G HA3 -0.308 3.655 3.960 0.005 0.000 0.273 158 G C 0.790 175.662 174.900 -0.046 0.000 1.036 158 G CA 0.241 45.298 45.100 -0.072 0.000 0.824 158 G HN 0.286 nan 8.290 nan 0.000 0.504 159 K N 0.151 120.525 120.400 -0.042 0.000 2.387 159 K HA 0.179 4.502 4.320 0.005 0.000 0.198 159 K C 1.343 177.930 176.600 -0.022 0.000 1.022 159 K CA 0.095 56.369 56.287 -0.021 0.000 1.128 159 K CB 0.124 32.620 32.500 -0.007 0.000 0.853 159 K HN 0.663 nan 8.250 nan 0.000 0.523 160 K N 1.658 122.034 120.400 -0.039 0.000 3.071 160 K HA -0.165 4.158 4.320 0.005 0.000 0.265 160 K C -0.162 176.426 176.600 -0.020 0.000 1.060 160 K CA 0.962 57.228 56.287 -0.035 0.000 0.767 160 K CB -1.401 31.085 32.500 -0.023 0.000 1.241 160 K HN 0.315 nan 8.250 nan 0.000 0.486 161 N N 0.197 118.886 118.700 -0.018 0.000 2.571 161 N HA 0.136 4.878 4.740 0.005 0.000 0.298 161 N C -0.967 174.549 175.510 0.010 0.000 1.671 161 N CA -0.598 52.453 53.050 0.002 0.000 0.900 161 N CB 0.339 38.834 38.487 0.013 0.000 1.365 161 N HN 0.111 nan 8.380 nan 0.000 0.493 162 N N 0.155 118.850 118.700 -0.009 0.000 2.321 162 N HA 0.588 5.330 4.740 0.005 0.000 0.290 162 N C -2.860 172.629 175.510 -0.036 0.000 1.212 162 N CA -1.297 51.754 53.050 0.001 0.000 0.767 162 N CB 1.326 39.814 38.487 0.001 0.000 1.494 162 N HN -0.017 nan 8.380 nan 0.000 0.479 163 P HA 0.331 nan 4.420 nan 0.000 0.269 163 P C -1.343 175.997 177.300 0.066 0.000 1.209 163 P CA -0.242 62.812 63.100 -0.077 0.000 0.776 163 P CB 0.636 32.001 31.700 -0.558 0.000 0.876 164 A N 2.540 125.483 122.820 0.205 0.000 2.469 164 A HA 0.755 5.078 4.320 0.005 0.000 0.299 164 A C -0.975 176.704 177.584 0.157 0.000 1.098 164 A CA -0.726 51.408 52.037 0.161 0.000 0.737 164 A CB 1.063 20.126 19.000 0.105 0.000 1.312 164 A HN 0.459 nan 8.150 nan 0.000 0.414 165 I N 1.446 122.005 120.570 -0.017 0.000 2.382 165 I HA 0.464 4.637 4.170 0.005 0.000 0.286 165 I C -1.030 174.944 176.117 -0.239 0.000 1.002 165 I CA -0.731 60.386 61.300 -0.305 0.000 1.135 165 I CB 1.794 39.511 38.000 -0.472 0.000 1.288 165 I HN 0.275 nan 8.210 nan 0.000 0.448 166 V N 7.403 127.165 119.914 -0.252 0.000 2.531 166 V HA 0.464 4.587 4.120 0.005 0.000 0.301 166 V C -0.114 175.808 176.094 -0.286 0.000 1.034 166 V CA -0.503 61.711 62.300 -0.143 0.000 0.865 166 V CB 2.087 33.939 31.823 0.048 0.000 0.995 166 V HN 0.482 nan 8.190 nan 0.000 0.424 167 I N 5.995 126.435 120.570 -0.216 0.000 2.312 167 I HA 0.499 4.672 4.170 0.005 0.000 0.290 167 I C -0.572 175.458 176.117 -0.146 0.000 1.008 167 I CA -0.110 61.046 61.300 -0.240 0.000 1.226 167 I CB 1.118 39.036 38.000 -0.137 0.000 1.371 167 I HN 0.433 nan 8.210 nan 0.000 0.468 168 I N 5.625 126.069 120.570 -0.210 0.000 2.439 168 I HA 0.415 4.588 4.170 0.005 0.000 0.285 168 I C 0.613 176.875 176.117 0.241 0.000 1.021 168 I CA -0.445 60.886 61.300 0.051 0.000 1.091 168 I CB 1.827 39.946 38.000 0.199 0.000 1.242 168 I HN 0.597 nan 8.210 nan 0.000 0.439 169 G N 4.003 112.921 108.800 0.196 0.000 2.476 169 G HA2 0.406 4.368 3.960 0.005 0.000 0.286 169 G HA3 0.406 4.368 3.960 0.005 0.000 0.286 169 G C -0.791 174.147 174.900 0.064 0.000 1.177 169 G CA -0.188 45.033 45.100 0.202 0.000 0.870 169 G HN 0.551 nan 8.290 nan 0.000 0.528 170 N N -0.503 118.149 118.700 -0.079 0.000 2.446 170 N HA 0.069 4.812 4.740 0.005 0.000 0.272 170 N C 0.149 175.507 175.510 -0.252 0.000 1.127 170 N CA -0.685 52.116 53.050 -0.416 0.000 0.896 170 N CB 1.793 39.461 38.487 -1.365 0.000 1.658 170 N HN 0.473 nan 8.380 nan 0.000 0.483 171 N N 1.758 120.334 118.700 -0.207 0.000 2.280 171 N HA 0.164 4.907 4.740 0.005 0.000 0.192 171 N C 0.863 176.294 175.510 -0.133 0.000 1.109 171 N CA 0.878 53.857 53.050 -0.118 0.000 0.855 171 N CB 0.411 38.852 38.487 -0.078 0.000 0.974 171 N HN 0.793 nan 8.380 nan 0.000 0.482 172 G N 0.182 108.854 108.800 -0.212 0.000 2.184 172 G HA2 -0.226 3.736 3.960 0.005 0.000 0.206 172 G HA3 -0.226 3.736 3.960 0.005 0.000 0.206 172 G C 0.602 175.390 174.900 -0.187 0.000 0.995 172 G CA 0.213 45.209 45.100 -0.174 0.000 0.651 172 G HN 0.428 nan 8.290 nan 0.000 0.511 173 Q N -0.612 119.065 119.800 -0.205 0.000 2.185 173 Q HA 0.368 4.710 4.340 0.005 0.000 0.234 173 Q C 0.574 176.436 176.000 -0.231 0.000 0.819 173 Q CA -0.182 55.509 55.803 -0.187 0.000 0.961 173 Q CB 1.067 29.743 28.738 -0.104 0.000 1.140 173 Q HN 0.462 nan 8.270 nan 0.000 0.492 174 I N 1.808 122.223 120.570 -0.259 0.000 2.395 174 I HA 0.157 4.330 4.170 0.005 0.000 0.289 174 I C -0.137 175.856 176.117 -0.206 0.000 1.023 174 I CA -0.285 60.907 61.300 -0.181 0.000 1.350 174 I CB 0.674 38.584 38.000 -0.152 0.000 1.409 174 I HN 0.098 nan 8.210 nan 0.000 0.507 175 H N 5.364 124.462 119.070 0.047 0.000 2.668 175 H HA 0.139 4.698 4.556 0.005 0.000 0.303 175 H C -0.281 175.195 175.328 0.247 0.000 1.074 175 H CA -0.278 55.857 56.048 0.145 0.000 1.406 175 H CB 0.361 30.188 29.762 0.107 0.000 1.442 175 H HN 0.394 nan 8.280 nan 0.000 0.482 176 Y N 2.760 123.303 120.300 0.405 0.000 2.805 176 Y HA -0.098 4.455 4.550 0.005 0.000 0.331 176 Y C 0.314 176.425 175.900 0.352 0.000 1.241 176 Y CA -0.303 58.087 58.100 0.483 0.000 1.546 176 Y CB 0.231 39.090 38.460 0.665 0.000 1.248 176 Y HN 0.628 nan 8.280 nan 0.000 0.559 177 D N 5.661 125.890 120.400 -0.285 0.000 2.517 177 D HA -0.000 4.643 4.640 0.005 0.000 0.220 177 D C 1.152 177.070 176.300 -0.635 0.000 1.158 177 D CA 0.300 54.123 54.000 -0.296 0.000 0.992 177 D CB -0.378 40.366 40.800 -0.094 0.000 1.058 177 D HN 0.843 nan 8.370 nan 0.000 0.516 178 H N 2.605 121.275 119.070 -0.667 0.000 2.353 178 H HA -0.094 4.465 4.556 0.005 0.000 0.300 178 H C 1.087 176.332 175.328 -0.139 0.000 1.090 178 H CA 1.456 57.237 56.048 -0.446 0.000 1.327 178 H CB 0.617 30.317 29.762 -0.104 0.000 1.383 178 H HN 0.516 nan 8.280 nan 0.000 0.508 179 Q N -0.140 119.666 119.800 0.009 0.000 2.226 179 Q HA -0.084 4.259 4.340 0.005 0.000 0.204 179 Q C 0.794 176.790 176.000 -0.008 0.000 0.975 179 Q CA 0.937 56.764 55.803 0.040 0.000 0.866 179 Q CB 0.178 28.945 28.738 0.049 0.000 0.915 179 Q HN 0.455 nan 8.270 nan 0.000 0.440 180 N N 0.469 119.140 118.700 -0.049 0.000 2.275 180 N HA 0.016 4.759 4.740 0.005 0.000 0.236 180 N C -0.953 174.555 175.510 -0.004 0.000 1.154 180 N CA 0.162 53.200 53.050 -0.019 0.000 0.866 180 N CB 0.942 39.426 38.487 -0.005 0.000 1.093 180 N HN 0.041 nan 8.380 nan 0.000 0.515 181 D N 0.530 120.914 120.400 -0.027 0.000 2.811 181 D HA -0.179 4.464 4.640 0.005 0.000 0.231 181 D C 1.026 177.463 176.300 0.228 0.000 1.157 181 D CA 1.338 55.406 54.000 0.113 0.000 0.716 181 D CB -1.534 39.344 40.800 0.129 0.000 1.077 181 D HN 0.536 nan 8.370 nan 0.000 0.428 182 G N -0.923 107.945 108.800 0.112 0.000 2.233 182 G HA2 -0.263 3.700 3.960 0.005 0.000 0.270 182 G HA3 -0.263 3.700 3.960 0.005 0.000 0.270 182 G C 1.396 176.412 174.900 0.193 0.000 1.011 182 G CA 1.136 46.383 45.100 0.246 0.000 0.762 182 G HN 0.983 nan 8.290 nan 0.000 0.511 183 A N 0.378 123.269 122.820 0.117 0.000 1.908 183 A HA 0.093 4.416 4.320 0.005 0.000 0.218 183 A C 2.659 180.293 177.584 0.084 0.000 1.181 183 A CA 2.711 54.804 52.037 0.093 0.000 0.627 183 A CB -0.686 18.352 19.000 0.062 0.000 0.818 183 A HN 1.751 nan 8.150 nan 0.000 0.445 184 S N -1.205 114.541 115.700 0.076 0.000 2.603 184 S HA 0.019 4.492 4.470 0.005 0.000 0.220 184 S C 1.397 176.046 174.600 0.083 0.000 0.967 184 S CA 0.778 59.018 58.200 0.067 0.000 0.920 184 S CB -0.097 63.134 63.200 0.053 0.000 0.773 184 S HN 0.695 nan 8.310 nan 0.000 0.529 185 Q N 0.637 120.508 119.800 0.117 0.000 2.352 185 Q HA 0.441 4.784 4.340 0.005 0.000 0.212 185 Q C 0.462 176.544 176.000 0.135 0.000 0.888 185 Q CA 0.139 56.026 55.803 0.140 0.000 0.934 185 Q CB 0.439 29.306 28.738 0.216 0.000 1.093 185 Q HN 0.635 nan 8.270 nan 0.000 0.523 186 A N 1.073 123.965 122.820 0.120 0.000 2.451 186 A HA 0.166 4.489 4.320 0.005 0.000 0.266 186 A C 0.846 178.465 177.584 0.058 0.000 1.119 186 A CA -0.107 51.982 52.037 0.086 0.000 0.786 186 A CB 0.131 19.177 19.000 0.077 0.000 1.061 186 A HN 0.347 nan 8.150 nan 0.000 0.503 187 L N 1.670 122.919 121.223 0.044 0.000 2.093 187 L HA 0.116 4.459 4.340 0.005 0.000 0.208 187 L C 1.269 178.157 176.870 0.029 0.000 1.085 187 L CA 1.494 56.357 54.840 0.039 0.000 0.755 187 L CB -0.382 41.701 42.059 0.041 0.000 0.904 187 L HN 0.838 nan 8.230 nan 0.000 0.435 188 A N -1.312 121.513 122.820 0.008 0.000 2.601 188 A HA 0.662 4.985 4.320 0.005 0.000 0.291 188 A C -0.898 176.665 177.584 -0.035 0.000 1.075 188 A CA 0.041 52.077 52.037 -0.001 0.000 0.671 188 A CB 1.488 20.488 19.000 0.001 0.000 1.277 188 A HN 0.046 nan 8.150 nan 0.000 0.417 189 S N -1.253 114.425 115.700 -0.037 0.000 2.611 189 S HA 0.815 5.288 4.470 0.005 0.000 0.268 189 S C -0.481 174.086 174.600 -0.056 0.000 1.156 189 S CA -0.221 57.944 58.200 -0.058 0.000 0.817 189 S CB 0.822 64.012 63.200 -0.016 0.000 1.122 189 S HN 2.644 nan 8.310 nan 0.000 0.466 190 c N -0.226 118.339 118.600 -0.059 0.000 3.241 190 c HA 0.787 5.360 4.570 0.005 0.000 0.312 190 c C -1.264 172.834 174.090 0.014 0.000 1.350 190 c CA -0.606 55.709 56.329 -0.025 0.000 1.415 190 c CB 0.727 43.202 42.510 -0.058 0.000 1.770 190 c HN 1.018 nan 8.230 nan 0.000 0.466 191 Q N 1.034 120.857 119.800 0.038 0.000 2.278 191 Q HA 0.732 5.075 4.340 0.005 0.000 0.257 191 Q C -0.747 175.301 176.000 0.080 0.000 0.928 191 Q CA -0.093 55.744 55.803 0.057 0.000 0.932 191 Q CB 1.563 30.327 28.738 0.044 0.000 1.221 191 Q HN 0.579 nan 8.270 nan 0.000 0.434 192 R N 1.667 122.233 120.500 0.110 0.000 2.523 192 R HA 0.121 4.464 4.340 0.005 0.000 0.278 192 R C -1.989 174.376 176.300 0.109 0.000 1.150 192 R CA -0.556 55.636 56.100 0.152 0.000 0.987 192 R CB 0.944 31.374 30.300 0.217 0.000 1.232 192 R HN 0.500 nan 8.270 nan 0.000 0.424 193 D N 4.557 124.974 120.400 0.029 0.000 2.453 193 D HA 0.079 4.722 4.640 0.005 0.000 0.223 193 D C 0.409 176.631 176.300 -0.130 0.000 1.183 193 D CA -0.404 53.510 54.000 -0.143 0.000 0.933 193 D CB 0.153 40.913 40.800 -0.067 0.000 1.038 193 D HN 0.477 nan 8.370 nan 0.000 0.513 194 F N 1.315 121.322 119.950 0.094 0.000 2.773 194 F HA 0.369 4.899 4.527 0.005 0.000 0.304 194 F C 0.575 176.390 175.800 0.025 0.000 1.129 194 F CA -0.783 57.260 58.000 0.071 0.000 1.378 194 F CB -0.361 38.818 39.000 0.298 0.000 1.095 194 F HN -0.090 nan 8.300 nan 0.000 0.565 195 R N 1.312 121.725 120.500 -0.145 0.000 2.404 195 R HA 0.224 4.567 4.340 0.005 0.000 0.291 195 R C 0.077 176.332 176.300 -0.076 0.000 1.025 195 R CA -0.627 55.442 56.100 -0.052 0.000 0.991 195 R CB 0.320 30.545 30.300 -0.125 0.000 1.053 195 R HN 0.098 nan 8.270 nan 0.000 0.479 196 N N 1.403 120.069 118.700 -0.057 0.000 2.740 196 N HA -0.161 4.582 4.740 0.005 0.000 0.248 196 N C -1.104 174.332 175.510 -0.125 0.000 1.062 196 N CA 1.173 54.175 53.050 -0.079 0.000 0.704 196 N CB -0.564 37.888 38.487 -0.057 0.000 0.968 196 N HN 0.448 nan 8.380 nan 0.000 0.547 197 K N 0.410 120.707 120.400 -0.171 0.000 2.110 197 K HA 0.314 4.637 4.320 0.005 0.000 0.263 197 K C -1.016 175.429 176.600 -0.258 0.000 0.975 197 K CA -1.507 54.626 56.287 -0.258 0.000 0.895 197 K CB 1.052 33.333 32.500 -0.365 0.000 1.060 197 K HN -0.049 nan 8.250 nan 0.000 0.448 198 P HA -0.111 nan 4.420 nan 0.000 0.218 198 P C -0.287 176.478 177.300 -0.892 0.000 1.149 198 P CA 1.356 64.131 63.100 -0.541 0.000 0.817 198 P CB 0.225 31.611 31.700 -0.524 0.000 0.785 199 Y N -0.949 119.279 120.300 -0.121 0.000 2.549 199 Y HA 0.498 5.051 4.550 0.005 0.000 0.339 199 Y C -2.145 173.648 175.900 -0.178 0.000 1.053 199 Y CA -3.269 54.757 58.100 -0.123 0.000 1.105 199 Y CB -0.016 38.383 38.460 -0.102 0.000 1.258 199 Y HN -0.286 nan 8.280 nan 0.000 0.478 200 P HA 0.002 nan 4.420 nan 0.000 0.265 200 P C -0.713 176.421 177.300 -0.278 0.000 1.193 200 P CA 0.043 63.042 63.100 -0.168 0.000 0.765 200 P CB 0.429 32.060 31.700 -0.116 0.000 0.823 201 V N 5.287 124.894 119.914 -0.511 0.000 2.686 201 V HA 0.227 4.350 4.120 0.005 0.000 0.295 201 V C 0.889 176.581 176.094 -0.672 0.000 1.055 201 V CA 0.094 62.000 62.300 -0.658 0.000 1.050 201 V CB 0.329 31.560 31.823 -0.987 0.000 0.984 201 V HN 0.482 nan 8.190 nan 0.000 0.482 202 R N 2.551 122.833 120.500 -0.365 0.000 2.621 202 R HA 0.765 5.108 4.340 0.005 0.000 0.292 202 R C -0.868 175.522 176.300 0.151 0.000 0.969 202 R CA -0.605 55.424 56.100 -0.117 0.000 0.887 202 R CB 2.157 32.405 30.300 -0.086 0.000 1.180 202 R HN 0.770 nan 8.270 nan 0.000 0.450 203 A N 2.818 125.791 122.820 0.255 0.000 2.287 203 A HA 0.352 4.675 4.320 0.005 0.000 0.317 203 A C -0.668 177.037 177.584 0.202 0.000 1.220 203 A CA -0.640 51.588 52.037 0.318 0.000 0.835 203 A CB 0.835 20.063 19.000 0.380 0.000 1.180 203 A HN 0.631 nan 8.150 nan 0.000 0.500 204 K N 3.756 124.227 120.400 0.119 0.000 2.316 204 K HA 0.590 4.913 4.320 0.005 0.000 0.267 204 K C -1.445 175.135 176.600 -0.034 0.000 1.025 204 K CA -0.269 55.959 56.287 -0.097 0.000 0.896 204 K CB 0.444 32.620 32.500 -0.540 0.000 1.124 204 K HN 0.698 nan 8.250 nan 0.000 0.451 205 I N 3.714 124.311 120.570 0.045 0.000 2.355 205 I HA 0.187 4.360 4.170 0.005 0.000 0.288 205 I C -0.516 175.671 176.117 0.117 0.000 0.999 205 I CA -0.597 60.767 61.300 0.107 0.000 1.163 205 I CB 2.097 40.224 38.000 0.212 0.000 1.316 205 I HN 0.466 nan 8.210 nan 0.000 0.454 206 T N 5.241 119.789 114.554 -0.009 0.000 2.791 206 T HA 0.269 4.622 4.350 0.005 0.000 0.288 206 T C -0.902 173.663 174.700 -0.225 0.000 0.999 206 T CA -0.403 61.639 62.100 -0.096 0.000 0.952 206 T CB 0.643 69.450 68.868 -0.103 0.000 0.938 206 T HN 0.276 nan 8.240 nan 0.000 0.444 207 Y N 4.383 124.267 120.300 -0.694 0.000 2.434 207 Y HA 0.548 5.100 4.550 0.005 0.000 0.341 207 Y C -1.414 174.255 175.900 -0.386 0.000 0.965 207 Y CA -1.410 56.221 58.100 -0.782 0.000 1.205 207 Y CB 0.325 37.805 38.460 -1.634 0.000 1.121 207 Y HN 0.666 nan 8.280 nan 0.000 0.507 208 Y N 5.157 124.962 120.300 -0.825 0.000 2.361 208 Y HA 0.285 4.837 4.550 0.004 0.000 0.328 208 Y C -0.434 175.127 175.900 -0.564 0.000 1.044 208 Y CA -1.309 56.442 58.100 -0.581 0.000 1.085 208 Y CB 1.094 39.362 38.460 -0.320 0.000 1.194 208 Y HN 0.738 nan 8.280 nan 0.000 0.438 209 Q N 4.873 124.094 119.800 -0.965 0.000 2.443 209 Q HA -0.353 3.990 4.340 0.005 0.000 0.337 209 Q C -0.065 175.641 176.000 -0.490 0.000 1.401 209 Q CA 1.179 56.560 55.803 -0.702 0.000 0.943 209 Q CB -1.295 27.007 28.738 -0.727 0.000 1.177 209 Q HN 0.971 nan 8.270 nan 0.000 0.394 210 N N -1.863 116.496 118.700 -0.569 0.000 2.714 210 N HA -0.219 4.524 4.740 0.005 0.000 0.250 210 N C -0.577 174.823 175.510 -0.183 0.000 1.117 210 N CA 1.463 54.359 53.050 -0.258 0.000 0.719 210 N CB -0.724 37.722 38.487 -0.070 0.000 1.081 210 N HN 0.732 nan 8.380 nan 0.000 0.557 211 T N -2.515 111.839 114.554 -0.333 0.000 2.893 211 T HA 0.667 5.020 4.350 0.005 0.000 0.291 211 T C -0.678 173.954 174.700 -0.114 0.000 1.028 211 T CA -0.974 61.045 62.100 -0.135 0.000 0.995 211 T CB 2.417 71.229 68.868 -0.093 0.000 1.051 211 T HN 0.137 nan 8.240 nan 0.000 0.470 212 L N 2.398 123.634 121.223 0.021 0.000 2.325 212 L HA 0.674 5.017 4.340 0.005 0.000 0.281 212 L C -0.433 176.449 176.870 0.020 0.000 1.004 212 L CA 0.020 54.881 54.840 0.036 0.000 0.823 212 L CB 1.935 44.053 42.059 0.098 0.000 1.236 212 L HN 0.969 nan 8.230 nan 0.000 0.415 213 T N 4.071 118.626 114.554 0.001 0.000 2.807 213 T HA 0.603 4.956 4.350 0.005 0.000 0.279 213 T C -0.797 173.890 174.700 -0.022 0.000 0.993 213 T CA -0.428 61.687 62.100 0.024 0.000 0.970 213 T CB 1.641 70.547 68.868 0.062 0.000 0.950 213 T HN 0.261 nan 8.240 nan 0.000 0.441 214 V N 5.241 125.101 119.914 -0.090 0.000 2.378 214 V HA 0.496 4.619 4.120 0.005 0.000 0.288 214 V C -0.324 175.692 176.094 -0.131 0.000 1.016 214 V CA -0.748 61.494 62.300 -0.096 0.000 0.840 214 V CB 1.342 33.089 31.823 -0.126 0.000 0.994 214 V HN 0.786 nan 8.190 nan 0.000 0.431 215 M N 5.922 125.505 119.600 -0.028 0.000 2.436 215 M HA 0.630 5.113 4.480 0.005 0.000 0.331 215 M C -0.983 175.464 176.300 0.244 0.000 1.135 215 M CA -0.572 54.765 55.300 0.062 0.000 0.987 215 M CB 2.113 34.704 32.600 -0.014 0.000 1.687 215 M HN 0.298 nan 8.290 nan 0.000 0.445 216 I N 2.595 123.349 120.570 0.306 0.000 2.466 216 I HA 0.293 4.466 4.170 0.005 0.000 0.289 216 I C -0.233 175.992 176.117 0.180 0.000 1.026 216 I CA -0.600 60.877 61.300 0.295 0.000 1.078 216 I CB 1.725 39.853 38.000 0.215 0.000 1.249 216 I HN 0.618 nan 8.210 nan 0.000 0.429 217 N N 5.104 123.769 118.700 -0.058 0.000 2.420 217 N HA 0.089 4.832 4.740 0.005 0.000 0.249 217 N C 0.555 175.980 175.510 -0.142 0.000 1.033 217 N CA 0.131 53.016 53.050 -0.275 0.000 0.944 217 N CB 0.686 38.787 38.487 -0.643 0.000 1.113 217 N HN 0.421 nan 8.380 nan 0.000 0.502 218 N N 2.802 121.473 118.700 -0.047 0.000 2.521 218 N HA -0.019 4.724 4.740 0.005 0.000 0.188 218 N C 0.698 176.033 175.510 -0.292 0.000 1.146 218 N CA 0.905 53.904 53.050 -0.086 0.000 0.893 218 N CB -0.182 38.358 38.487 0.089 0.000 0.975 218 N HN 0.836 nan 8.380 nan 0.000 0.451 219 G N 0.030 108.717 108.800 -0.188 0.000 2.160 219 G HA2 -0.289 3.674 3.960 0.005 0.000 0.251 219 G HA3 -0.289 3.674 3.960 0.005 0.000 0.251 219 G C 0.567 175.416 174.900 -0.086 0.000 1.008 219 G CA 0.250 45.261 45.100 -0.148 0.000 0.724 219 G HN 0.352 nan 8.290 nan 0.000 0.514 220 F N 1.167 121.157 119.950 0.067 0.000 2.407 220 F HA 0.219 4.749 4.527 0.005 0.000 0.299 220 F C 2.022 177.925 175.800 0.172 0.000 1.097 220 F CA 1.691 59.753 58.000 0.103 0.000 1.422 220 F CB 0.166 39.190 39.000 0.041 0.000 1.067 220 F HN 0.463 nan 8.300 nan 0.000 0.539 221 T N -3.842 110.838 114.554 0.210 0.000 2.883 221 T HA 0.365 4.718 4.350 0.005 0.000 0.296 221 T C -2.411 172.012 174.700 -0.461 0.000 1.117 221 T CA -1.912 60.120 62.100 -0.113 0.000 1.006 221 T CB 2.240 71.062 68.868 -0.076 0.000 1.191 221 T HN -0.292 nan 8.240 nan 0.000 0.508 222 P HA 0.177 nan 4.420 nan 0.000 0.255 222 P C -0.234 176.885 177.300 -0.301 0.000 1.301 222 P CA 0.087 62.785 63.100 -0.670 0.000 0.817 222 P CB -0.203 31.066 31.700 -0.717 0.000 1.259 223 D N 1.740 122.001 120.400 -0.230 0.000 2.374 223 D HA 0.000 4.643 4.640 0.005 0.000 0.240 223 D C 1.392 177.598 176.300 -0.157 0.000 1.229 223 D CA -0.124 53.784 54.000 -0.153 0.000 0.895 223 D CB 0.743 41.474 40.800 -0.115 0.000 1.046 223 D HN 0.130 nan 8.370 nan 0.000 0.498 224 K N 2.337 122.654 120.400 -0.138 0.000 2.362 224 K HA -0.067 4.256 4.320 0.005 0.000 0.200 224 K C 0.434 176.921 176.600 -0.188 0.000 1.046 224 K CA 0.914 57.109 56.287 -0.154 0.000 0.952 224 K CB -0.018 32.429 32.500 -0.088 0.000 0.753 224 K HN 0.211 nan 8.250 nan 0.000 0.466 225 N N 0.843 119.477 118.700 -0.110 0.000 2.270 225 N HA -0.030 4.713 4.740 0.005 0.000 0.198 225 N C -0.649 174.843 175.510 -0.030 0.000 1.117 225 N CA -0.162 52.884 53.050 -0.006 0.000 0.845 225 N CB 0.390 38.908 38.487 0.051 0.000 0.980 225 N HN 0.162 nan 8.380 nan 0.000 0.486 226 D N 0.847 121.147 120.400 -0.168 0.000 2.508 226 D HA -0.009 4.634 4.640 0.005 0.000 0.224 226 D C -0.993 175.209 176.300 -0.163 0.000 1.171 226 D CA -0.048 53.890 54.000 -0.103 0.000 1.006 226 D CB -0.316 40.435 40.800 -0.081 0.000 1.073 226 D HN 0.112 nan 8.370 nan 0.000 0.513 227 Y N 1.135 121.448 120.300 0.021 0.000 2.334 227 Y HA 0.384 4.937 4.550 0.005 0.000 0.328 227 Y C 0.877 176.813 175.900 0.059 0.000 1.130 227 Y CA -0.531 57.591 58.100 0.036 0.000 1.163 227 Y CB 1.296 39.771 38.460 0.026 0.000 1.207 227 Y HN 0.146 nan 8.280 nan 0.000 0.471 228 E N 2.073 122.420 120.200 0.246 0.000 2.256 228 E HA 0.234 4.587 4.350 0.005 0.000 0.267 228 E C -1.502 175.234 176.600 0.227 0.000 0.892 228 E CA -1.139 55.385 56.400 0.206 0.000 0.775 228 E CB 2.053 31.849 29.700 0.160 0.000 1.207 228 E HN 0.444 nan 8.360 nan 0.000 0.420 229 F N 1.845 121.844 119.950 0.082 0.000 2.578 229 F HA -0.008 4.521 4.527 0.005 0.000 0.376 229 F C 0.773 176.612 175.800 0.066 0.000 1.085 229 F CA 0.070 58.105 58.000 0.060 0.000 1.260 229 F CB 0.643 39.663 39.000 0.034 0.000 1.095 229 F HN 0.564 nan 8.300 nan 0.000 0.573 230 c N 5.127 123.283 118.600 -0.739 0.000 2.508 230 c HA 0.841 5.414 4.570 0.005 0.000 0.303 230 c C 0.487 174.016 174.090 -0.936 0.000 1.496 230 c CA 0.695 56.679 56.329 -0.575 0.000 2.041 230 c CB -0.673 41.669 42.510 -0.280 0.000 2.011 230 c HN 1.063 nan 8.230 nan 0.000 0.655 231 A N 0.342 122.469 122.820 -1.155 0.000 2.608 231 A HA 0.690 5.013 4.320 0.005 0.000 0.292 231 A C -1.482 175.912 177.584 -0.318 0.000 1.066 231 A CA -0.427 51.234 52.037 -0.628 0.000 0.676 231 A CB 0.879 19.721 19.000 -0.263 0.000 1.277 231 A HN 0.493 nan 8.150 nan 0.000 0.413 232 K N 1.043 121.493 120.400 0.083 0.000 2.482 232 K HA 0.640 4.963 4.320 0.005 0.000 0.251 232 K C -1.804 174.854 176.600 0.096 0.000 0.936 232 K CA -0.487 55.895 56.287 0.158 0.000 0.791 232 K CB 2.157 34.852 32.500 0.325 0.000 1.213 232 K HN 0.527 nan 8.250 nan 0.000 0.428 233 V N 4.304 124.256 119.914 0.062 0.000 2.370 233 V HA 0.266 4.389 4.120 0.005 0.000 0.279 233 V C -0.122 176.002 176.094 0.051 0.000 1.029 233 V CA -0.752 61.582 62.300 0.056 0.000 0.870 233 V CB 1.275 33.132 31.823 0.058 0.000 0.984 233 V HN 0.742 nan 8.190 nan 0.000 0.451 234 E N 3.122 123.348 120.200 0.044 0.000 2.319 234 E HA 0.286 4.639 4.350 0.005 0.000 0.268 234 E C 0.303 176.923 176.600 0.033 0.000 1.050 234 E CA -0.471 55.945 56.400 0.027 0.000 0.878 234 E CB 0.524 30.236 29.700 0.020 0.000 1.066 234 E HN 0.737 nan 8.360 nan 0.000 0.406 235 N N 0.258 118.971 118.700 0.022 0.000 2.714 235 N HA -0.254 4.489 4.740 0.005 0.000 0.252 235 N C -0.368 175.185 175.510 0.071 0.000 1.014 235 N CA 0.191 53.262 53.050 0.035 0.000 0.735 235 N CB -1.149 37.355 38.487 0.029 0.000 0.924 235 N HN 0.355 nan 8.380 nan 0.000 0.540 236 M N 1.609 121.274 119.600 0.108 0.000 2.194 236 M HA 0.232 4.715 4.480 0.005 0.000 0.347 236 M C -0.782 175.646 176.300 0.214 0.000 1.439 236 M CA 0.164 55.569 55.300 0.174 0.000 1.131 236 M CB 0.348 33.098 32.600 0.249 0.000 1.733 236 M HN 0.071 nan 8.290 nan 0.000 0.467 237 I N 8.168 128.822 120.570 0.140 0.000 2.354 237 I HA 0.453 4.625 4.170 0.005 0.000 0.292 237 I C -0.215 175.960 176.117 0.097 0.000 0.989 237 I CA -0.489 60.882 61.300 0.118 0.000 1.188 237 I CB 0.595 38.646 38.000 0.085 0.000 1.342 237 I HN 0.824 nan 8.210 nan 0.000 0.457 238 I N 4.743 125.353 120.570 0.066 0.000 2.969 238 I HA 0.667 4.840 4.170 0.005 0.000 0.307 238 I C -2.732 173.475 176.117 0.150 0.000 1.149 238 I CA -2.373 58.999 61.300 0.121 0.000 1.008 238 I CB 1.751 39.818 38.000 0.112 0.000 1.232 238 I HN 0.203 nan 8.210 nan 0.000 0.435 239 P HA 0.174 nan 4.420 nan 0.000 0.269 239 P C 0.479 177.881 177.300 0.170 0.000 1.215 239 P CA -0.208 62.962 63.100 0.115 0.000 0.780 239 P CB 0.957 32.664 31.700 0.011 0.000 0.898 240 A N 2.185 125.062 122.820 0.095 0.000 1.972 240 A HA -0.138 4.185 4.320 0.005 0.000 0.219 240 A C 0.792 178.422 177.584 0.076 0.000 1.169 240 A CA 1.425 53.518 52.037 0.093 0.000 0.635 240 A CB -0.421 18.611 19.000 0.054 0.000 0.810 240 A HN 0.686 nan 8.150 nan 0.000 0.446 241 Q N -1.992 117.816 119.800 0.013 0.000 2.372 241 Q HA 0.573 4.916 4.340 0.005 0.000 0.273 241 Q C -0.487 175.378 176.000 -0.226 0.000 1.078 241 Q CA -0.216 55.530 55.803 -0.096 0.000 0.806 241 Q CB 2.420 31.076 28.738 -0.137 0.000 1.332 241 Q HN 0.423 nan 8.270 nan 0.000 0.435 242 G N 0.776 109.321 108.800 -0.424 0.000 2.547 242 G HA2 0.354 4.317 3.960 0.005 0.000 0.291 242 G HA3 0.354 4.317 3.960 0.005 0.000 0.291 242 G C -1.894 172.534 174.900 -0.787 0.000 1.471 242 G CA -0.729 43.909 45.100 -0.770 0.000 0.798 242 G HN 0.536 nan 8.290 nan 0.000 0.504 243 H N -0.509 118.248 119.070 -0.523 0.000 2.511 243 H HA 0.577 5.136 4.556 0.005 0.000 0.346 243 H C -0.381 174.734 175.328 -0.355 0.000 1.128 243 H CA 0.342 56.226 56.048 -0.273 0.000 1.342 243 H CB 0.990 30.782 29.762 0.051 0.000 1.470 243 H HN 0.308 nan 8.280 nan 0.000 0.546 244 F N 0.583 120.502 119.950 -0.051 0.000 2.377 244 F HA 0.566 5.096 4.527 0.004 0.000 0.328 244 F C 1.066 176.654 175.800 -0.353 0.000 1.094 244 F CA 0.016 57.944 58.000 -0.119 0.000 1.093 244 F CB 1.539 40.455 39.000 -0.140 0.000 1.214 244 F HN 0.619 nan 8.300 nan 0.000 0.518 245 G N 1.419 110.074 108.800 -0.242 0.000 2.677 245 G HA2 0.643 4.605 3.960 0.005 0.000 0.291 245 G HA3 0.643 4.605 3.960 0.005 0.000 0.291 245 G C -2.285 172.552 174.900 -0.105 0.000 1.435 245 G CA -0.619 44.005 45.100 -0.792 0.000 0.826 245 G HN 0.676 nan 8.290 nan 0.000 0.491 246 I N 0.533 121.059 120.570 -0.072 0.000 2.722 246 I HA 0.746 4.919 4.170 0.005 0.000 0.295 246 I C -0.337 175.871 176.117 0.153 0.000 1.161 246 I CA -0.449 60.952 61.300 0.167 0.000 1.032 246 I CB 2.314 40.469 38.000 0.258 0.000 1.244 246 I HN 0.893 nan 8.210 nan 0.000 0.421 247 S N 5.170 121.004 115.700 0.224 0.000 2.596 247 S HA 1.001 5.474 4.470 0.005 0.000 0.270 247 S C -1.152 173.519 174.600 0.117 0.000 1.155 247 S CA -0.373 57.970 58.200 0.239 0.000 0.827 247 S CB 1.879 65.344 63.200 0.441 0.000 1.130 247 S HN 1.139 nan 8.310 nan 0.000 0.467 248 A N 0.135 122.993 122.820 0.063 0.000 2.609 248 A HA 1.028 5.351 4.320 0.005 0.000 0.291 248 A C -0.753 176.781 177.584 -0.083 0.000 1.096 248 A CA -0.480 51.498 52.037 -0.098 0.000 0.684 248 A CB 0.995 19.813 19.000 -0.304 0.000 1.282 248 A HN 2.267 nan 8.150 nan 0.000 0.412 249 A N -0.142 122.586 122.820 -0.155 0.000 2.587 249 A HA 0.984 5.307 4.320 0.005 0.000 0.293 249 A C -0.293 177.255 177.584 -0.061 0.000 1.087 249 A CA 0.116 52.107 52.037 -0.075 0.000 0.692 249 A CB 1.312 20.286 19.000 -0.043 0.000 1.291 249 A HN 2.302 nan 8.150 nan 0.000 0.407 250 T N -1.775 112.779 114.554 -0.001 0.000 2.901 250 T HA 0.856 5.208 4.350 0.005 0.000 0.293 250 T C 0.330 175.024 174.700 -0.010 0.000 1.084 250 T CA 0.053 62.184 62.100 0.051 0.000 1.008 250 T CB 1.620 70.544 68.868 0.094 0.000 1.170 250 T HN 1.754 nan 8.240 nan 0.000 0.509 251 G N -0.165 108.613 108.800 -0.037 0.000 3.392 251 G HA2 0.559 4.522 3.960 0.005 0.000 0.185 251 G HA3 0.559 4.522 3.960 0.005 0.000 0.185 251 G C 1.092 175.949 174.900 -0.072 0.000 1.206 251 G CA -0.013 45.036 45.100 -0.085 0.000 0.776 251 G HN 1.054 nan 8.290 nan 0.000 0.697 252 G N -0.385 108.353 108.800 -0.104 0.000 2.408 252 G HA2 0.123 4.086 3.960 0.005 0.000 0.217 252 G HA3 0.123 4.086 3.960 0.005 0.000 0.217 252 G C 0.735 175.606 174.900 -0.049 0.000 1.150 252 G CA 0.328 45.388 45.100 -0.067 0.000 0.776 252 G HN 0.309 nan 8.290 nan 0.000 0.542 253 L N 0.442 121.617 121.223 -0.080 0.000 2.360 253 L HA 0.690 5.033 4.340 0.005 0.000 0.271 253 L C -0.089 176.789 176.870 0.013 0.000 1.057 253 L CA -0.804 54.022 54.840 -0.022 0.000 0.803 253 L CB 1.976 44.027 42.059 -0.013 0.000 1.207 253 L HN 0.118 nan 8.230 nan 0.000 0.445 254 A N 1.582 124.435 122.820 0.054 0.000 2.465 254 A HA 0.600 4.923 4.320 0.005 0.000 0.292 254 A C -1.596 176.044 177.584 0.094 0.000 1.041 254 A CA -0.748 51.347 52.037 0.097 0.000 0.718 254 A CB 1.253 20.297 19.000 0.075 0.000 1.266 254 A HN 0.607 nan 8.150 nan 0.000 0.403 255 D N 0.978 121.452 120.400 0.123 0.000 2.272 255 D HA 0.368 5.011 4.640 0.005 0.000 0.247 255 D C -0.877 175.406 176.300 -0.028 0.000 0.990 255 D CA -0.144 53.839 54.000 -0.028 0.000 0.931 255 D CB 1.309 41.985 40.800 -0.206 0.000 1.195 255 D HN 0.483 nan 8.370 nan 0.000 0.477 256 D N 0.561 120.925 120.400 -0.059 0.000 2.348 256 D HA 0.126 4.769 4.640 0.005 0.000 0.253 256 D C -0.373 175.867 176.300 -0.099 0.000 1.161 256 D CA 0.216 54.216 54.000 0.001 0.000 0.876 256 D CB 0.453 41.258 40.800 0.008 0.000 1.160 256 D HN 0.221 nan 8.370 nan 0.000 0.459 257 H N 1.462 120.576 119.070 0.073 0.000 2.673 257 H HA 0.283 4.842 4.556 0.005 0.000 0.293 257 H C -0.671 174.692 175.328 0.057 0.000 1.065 257 H CA -0.567 55.525 56.048 0.074 0.000 1.236 257 H CB 0.712 30.507 29.762 0.055 0.000 1.389 257 H HN 0.075 nan 8.280 nan 0.000 0.481 258 D N 2.860 123.350 120.400 0.150 0.000 2.308 258 D HA 0.267 4.910 4.640 0.005 0.000 0.242 258 D C -0.364 176.028 176.300 0.153 0.000 1.059 258 D CA -0.536 53.533 54.000 0.114 0.000 0.830 258 D CB 2.580 43.423 40.800 0.072 0.000 1.161 258 D HN 0.181 nan 8.370 nan 0.000 0.494 259 V N 3.401 123.403 119.914 0.146 0.000 2.357 259 V HA 0.115 4.238 4.120 0.005 0.000 0.284 259 V C 1.017 177.246 176.094 0.225 0.000 1.018 259 V CA -0.521 61.906 62.300 0.212 0.000 0.841 259 V CB 1.539 33.527 31.823 0.275 0.000 0.991 259 V HN 0.400 nan 8.190 nan 0.000 0.437 260 L N 3.540 124.865 121.223 0.171 0.000 2.162 260 L HA 0.178 4.521 4.340 0.005 0.000 0.205 260 L C 1.036 178.006 176.870 0.166 0.000 1.086 260 L CA 1.141 56.059 54.840 0.131 0.000 0.778 260 L CB -0.141 41.955 42.059 0.061 0.000 0.928 260 L HN 0.877 nan 8.230 nan 0.000 0.446 261 S N -2.248 113.508 115.700 0.094 0.000 2.547 261 S HA 0.538 5.011 4.470 0.005 0.000 0.270 261 S C -1.152 173.268 174.600 -0.300 0.000 1.150 261 S CA -0.704 57.446 58.200 -0.084 0.000 0.850 261 S CB 1.396 64.584 63.200 -0.020 0.000 1.118 261 S HN -0.044 nan 8.310 nan 0.000 0.461 262 F N 2.036 121.466 119.950 -0.865 0.000 2.577 262 F HA 0.617 5.147 4.527 0.005 0.000 0.344 262 F C -1.544 174.059 175.800 -0.329 0.000 1.145 262 F CA -0.761 56.840 58.000 -0.664 0.000 0.996 262 F CB 0.797 39.104 39.000 -1.155 0.000 1.248 262 F HN 0.605 nan 8.300 nan 0.000 0.447 263 L N 5.772 126.992 121.223 -0.006 0.000 2.305 263 L HA 0.526 4.869 4.340 0.005 0.000 0.284 263 L C -0.380 176.521 176.870 0.051 0.000 1.013 263 L CA -0.555 54.378 54.840 0.156 0.000 0.819 263 L CB 1.982 44.181 42.059 0.234 0.000 1.227 263 L HN 0.473 nan 8.230 nan 0.000 0.417 264 T N 2.914 117.415 114.554 -0.089 0.000 2.794 264 T HA 0.643 4.996 4.350 0.005 0.000 0.280 264 T C -0.687 173.760 174.700 -0.421 0.000 0.987 264 T CA -0.223 61.774 62.100 -0.172 0.000 0.993 264 T CB 0.768 69.535 68.868 -0.169 0.000 0.939 264 T HN 0.116 nan 8.240 nan 0.000 0.449 265 F N 1.582 121.541 119.950 0.015 0.000 2.540 265 F HA 0.449 4.978 4.527 0.005 0.000 0.317 265 F C 0.423 176.154 175.800 -0.114 0.000 1.104 265 F CA -1.123 56.872 58.000 -0.008 0.000 0.913 265 F CB 1.962 41.006 39.000 0.073 0.000 1.170 265 F HN 0.369 nan 8.300 nan 0.000 0.450 266 Q N 3.522 123.221 119.800 -0.169 0.000 2.261 266 Q HA 0.544 4.887 4.340 0.005 0.000 0.252 266 Q C -1.423 174.582 176.000 0.010 0.000 0.915 266 Q CA -0.478 55.141 55.803 -0.307 0.000 0.915 266 Q CB 1.027 29.339 28.738 -0.709 0.000 1.204 266 Q HN 0.691 nan 8.270 nan 0.000 0.421 267 L N 3.730 125.007 121.223 0.091 0.000 2.295 267 L HA 0.552 4.895 4.340 0.005 0.000 0.285 267 L C 0.117 177.062 176.870 0.126 0.000 1.035 267 L CA -0.563 54.338 54.840 0.101 0.000 0.806 267 L CB 1.616 43.731 42.059 0.093 0.000 1.214 267 L HN 0.820 nan 8.230 nan 0.000 0.426 268 T N 0.000 114.623 114.554 0.114 0.000 3.816 268 T HA 0.000 4.353 4.350 0.005 0.000 0.228 268 T CA 0.000 62.174 62.100 0.123 0.000 1.349 268 T CB 0.000 68.943 68.868 0.125 0.000 0.612 268 T HN 0.000 nan 8.240 nan 0.000 0.658