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 1tu3_1_E DATA FIRST_RESID 16 DATA SEQUENCE NKICQFKLVL LGESAVGKSS LVLRFVKGQF HEFQESTIGA AFLTQTVCLD DATA SEQUENCE DTTVKFEIWD TAGQERYHSL APMYYRGAQA AIVVYDITNE ESFARAKNWV DATA SEQUENCE KELQRQASPN IVIALSGNKA DLANKRAVDF QEAQSYADDN SLLFMETSAK DATA SEQUENCE TSMNVNEIFM AIAKKLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.516 175.510 0.010 0.000 1.280 16 N CA 0.000 53.056 53.050 0.010 0.000 0.885 16 N CB 0.000 38.492 38.487 0.008 0.000 1.341 17 K N 1.826 122.231 120.400 0.009 0.000 2.249 17 K HA 0.452 4.772 4.320 0.000 0.000 0.280 17 K C -0.688 175.918 176.600 0.010 0.000 1.033 17 K CA -0.224 56.068 56.287 0.008 0.000 0.946 17 K CB 0.644 33.146 32.500 0.003 0.000 1.005 17 K HN 0.295 nan 8.250 nan 0.000 0.469 18 I N 3.545 124.121 120.570 0.011 0.000 2.478 18 I HA 0.170 4.340 4.170 0.000 0.000 0.287 18 I C -0.582 175.543 176.117 0.014 0.000 1.042 18 I CA -0.944 60.366 61.300 0.017 0.000 1.067 18 I CB 1.921 39.936 38.000 0.025 0.000 1.233 18 I HN 0.527 nan 8.210 nan 0.000 0.431 19 C N 7.728 127.032 119.300 0.008 0.000 2.281 19 C HA 0.576 5.036 4.460 0.000 0.000 0.323 19 C C -0.147 174.877 174.990 0.058 0.000 1.270 19 C CA -0.250 58.773 59.018 0.007 0.000 1.559 19 C CB 0.361 28.067 27.740 -0.057 0.000 2.239 19 C HN 0.874 nan 8.230 nan 0.000 0.488 20 Q N 4.836 124.699 119.800 0.105 0.000 2.309 20 Q HA 0.832 5.172 4.340 0.000 0.000 0.264 20 Q C -1.084 175.083 176.000 0.279 0.000 1.008 20 Q CA -0.515 55.392 55.803 0.173 0.000 0.853 20 Q CB 2.005 30.813 28.738 0.117 0.000 1.314 20 Q HN 0.806 nan 8.270 nan 0.000 0.448 21 F N -1.350 118.594 119.950 -0.009 0.000 2.631 21 F HA 0.558 5.086 4.527 0.000 0.000 0.308 21 F C -1.407 174.470 175.800 0.127 0.000 1.097 21 F CA -1.458 56.564 58.000 0.037 0.000 0.952 21 F CB 1.700 40.690 39.000 -0.016 0.000 1.307 21 F HN 0.552 nan 8.300 nan 0.000 0.450 22 K N 3.335 123.787 120.400 0.086 0.000 2.297 22 K HA 0.587 4.907 4.320 0.000 0.000 0.286 22 K C -1.608 175.018 176.600 0.043 0.000 1.053 22 K CA -0.534 55.815 56.287 0.104 0.000 0.940 22 K CB 1.013 33.647 32.500 0.223 0.000 1.019 22 K HN 0.924 nan 8.250 nan 0.000 0.475 23 L N 4.721 125.963 121.223 0.031 0.000 2.386 23 L HA 0.542 4.882 4.340 0.000 0.000 0.271 23 L C -1.464 175.533 176.870 0.212 0.000 0.993 23 L CA -0.819 54.069 54.840 0.079 0.000 0.819 23 L CB 1.943 43.988 42.059 -0.023 0.000 1.294 23 L HN 0.441 nan 8.230 nan 0.000 0.414 24 V N 5.486 125.505 119.914 0.174 0.000 2.735 24 V HA 0.577 4.697 4.120 0.000 0.000 0.310 24 V C -1.085 175.041 176.094 0.054 0.000 1.061 24 V CA -0.512 61.903 62.300 0.193 0.000 0.913 24 V CB 2.197 34.155 31.823 0.225 0.000 1.005 24 V HN 0.699 nan 8.190 nan 0.000 0.428 25 L N 6.649 127.886 121.223 0.023 0.000 2.307 25 L HA 0.668 5.008 4.340 0.000 0.000 0.284 25 L C -0.606 176.153 176.870 -0.186 0.000 1.023 25 L CA 0.063 54.861 54.840 -0.071 0.000 0.810 25 L CB 1.678 43.719 42.059 -0.031 0.000 1.231 25 L HN 0.525 nan 8.230 nan 0.000 0.423 26 L N 2.527 123.573 121.223 -0.294 0.000 2.388 26 L HA 1.017 5.358 4.340 0.000 0.000 0.264 26 L C 0.059 176.659 176.870 -0.451 0.000 0.998 26 L CA -0.553 53.918 54.840 -0.615 0.000 0.817 26 L CB 2.212 43.633 42.059 -1.063 0.000 1.338 26 L HN 0.700 nan 8.230 nan 0.000 0.414 27 G N 0.589 109.168 108.800 -0.369 0.000 2.321 27 G HA2 0.126 4.087 3.960 0.000 0.000 0.298 27 G HA3 0.126 4.087 3.960 0.000 0.000 0.298 27 G C -1.696 173.377 174.900 0.289 0.000 1.385 27 G CA -0.856 44.297 45.100 0.088 0.000 0.856 27 G HN 0.578 nan 8.290 nan 0.000 0.584 28 E N 0.241 120.641 120.200 0.333 0.000 2.534 28 E HA 0.252 4.602 4.350 0.000 0.000 0.264 28 E C 0.905 177.608 176.600 0.173 0.000 0.981 28 E CA 0.513 57.057 56.400 0.239 0.000 0.948 28 E CB 0.373 30.185 29.700 0.187 0.000 0.934 28 E HN 0.579 nan 8.360 nan 0.000 0.459 29 S N 2.769 118.563 115.700 0.157 0.000 2.626 29 S HA 0.161 4.631 4.470 0.000 0.000 0.303 29 S C 0.152 174.816 174.600 0.106 0.000 1.256 29 S CA 0.738 59.014 58.200 0.127 0.000 1.069 29 S CB -0.151 63.125 63.200 0.126 0.000 0.807 29 S HN 0.985 nan 8.310 nan 0.000 0.500 30 A N 2.229 125.103 122.820 0.089 0.000 3.232 30 A HA -0.143 4.177 4.320 0.000 0.000 0.238 30 A C 0.871 178.501 177.584 0.077 0.000 1.344 30 A CA 0.701 52.784 52.037 0.076 0.000 0.875 30 A CB -2.606 16.440 19.000 0.076 0.000 1.070 30 A HN 1.868 nan 8.150 nan 0.000 0.653 31 V N -4.057 115.906 119.914 0.081 0.000 3.590 31 V HA 0.618 4.738 4.120 0.000 0.000 0.265 31 V C 1.752 177.880 176.094 0.057 0.000 1.239 31 V CA 1.129 63.477 62.300 0.080 0.000 1.117 31 V CB 0.101 31.990 31.823 0.110 0.000 0.818 31 V HN 2.467 nan 8.190 nan 0.000 0.451 32 G N 0.417 109.250 108.800 0.054 0.000 2.159 32 G HA2 -0.201 3.759 3.960 0.000 0.000 0.170 32 G HA3 -0.201 3.759 3.960 0.000 0.000 0.170 32 G C 0.654 175.581 174.900 0.046 0.000 1.007 32 G CA 0.288 45.422 45.100 0.056 0.000 0.672 32 G HN 0.422 nan 8.290 nan 0.000 0.507 33 K N 0.700 121.119 120.400 0.032 0.000 1.991 33 K HA -0.065 4.255 4.320 0.000 0.000 0.212 33 K C 2.658 179.274 176.600 0.026 0.000 1.049 33 K CA 1.873 58.174 56.287 0.022 0.000 0.932 33 K CB -0.310 32.189 32.500 -0.001 0.000 0.717 33 K HN 0.308 nan 8.250 nan 0.000 0.441 34 S N 0.892 116.597 115.700 0.008 0.000 2.370 34 S HA -0.131 4.339 4.470 0.000 0.000 0.226 34 S C 2.148 176.736 174.600 -0.020 0.000 1.033 34 S CA 1.483 59.676 58.200 -0.012 0.000 1.011 34 S CB -0.241 62.944 63.200 -0.025 0.000 0.852 34 S HN 0.223 nan 8.310 nan 0.000 0.457 35 S N 1.658 117.353 115.700 -0.009 0.000 2.359 35 S HA -0.054 4.416 4.470 0.000 0.000 0.224 35 S C 1.784 176.429 174.600 0.075 0.000 1.035 35 S CA 0.851 59.062 58.200 0.017 0.000 1.018 35 S CB -0.458 62.800 63.200 0.097 0.000 0.876 35 S HN 0.202 nan 8.310 nan 0.000 0.448 36 L N 1.472 122.750 121.223 0.092 0.000 2.012 36 L HA -0.075 4.265 4.340 0.000 0.000 0.210 36 L C 2.377 179.333 176.870 0.143 0.000 1.073 36 L CA 1.498 56.417 54.840 0.131 0.000 0.748 36 L CB -1.456 40.686 42.059 0.139 0.000 0.891 36 L HN 0.187 nan 8.230 nan 0.000 0.431 37 V N -0.717 119.264 119.914 0.113 0.000 2.270 37 V HA -0.285 3.836 4.120 0.000 0.000 0.245 37 V C 2.599 178.670 176.094 -0.039 0.000 1.043 37 V CA 1.356 63.694 62.300 0.064 0.000 1.014 37 V CB -0.444 31.406 31.823 0.045 0.000 0.645 37 V HN 0.325 nan 8.190 nan 0.000 0.447 38 L N -0.411 120.774 121.223 -0.063 0.000 2.081 38 L HA -0.250 4.091 4.340 0.000 0.000 0.212 38 L C 2.792 179.600 176.870 -0.103 0.000 1.080 38 L CA 1.735 56.503 54.840 -0.120 0.000 0.754 38 L CB -0.464 41.481 42.059 -0.189 0.000 0.893 38 L HN 0.290 nan 8.230 nan 0.000 0.433 39 R N -0.023 120.456 120.500 -0.035 0.000 2.070 39 R HA -0.236 4.104 4.340 0.000 0.000 0.233 39 R C 2.140 178.401 176.300 -0.064 0.000 1.137 39 R CA 1.839 57.930 56.100 -0.015 0.000 0.945 39 R CB -0.880 29.447 30.300 0.044 0.000 0.845 39 R HN 0.257 nan 8.270 nan 0.000 0.430 40 F N -0.421 119.360 119.950 -0.282 0.000 2.234 40 F HA -0.056 4.471 4.527 0.000 0.000 0.299 40 F C 1.614 177.156 175.800 -0.431 0.000 1.087 40 F CA 1.136 58.848 58.000 -0.480 0.000 1.340 40 F CB 0.031 38.401 39.000 -1.049 0.000 1.031 40 F HN -0.108 nan 8.300 nan 0.000 0.500 41 V N -0.516 119.129 119.914 -0.448 0.000 2.581 41 V HA -0.034 4.087 4.120 0.000 0.000 0.240 41 V C 1.635 177.531 176.094 -0.330 0.000 1.054 41 V CA 1.378 63.389 62.300 -0.480 0.000 1.076 41 V CB -0.207 31.420 31.823 -0.327 0.000 0.748 41 V HN 0.093 nan 8.190 nan 0.000 0.474 42 K N -0.185 120.078 120.400 -0.228 0.000 2.413 42 K HA 0.338 4.658 4.320 0.000 0.000 0.204 42 K C 1.152 177.678 176.600 -0.123 0.000 1.041 42 K CA 0.521 56.712 56.287 -0.161 0.000 1.082 42 K CB 0.969 33.393 32.500 -0.126 0.000 0.871 42 K HN 0.442 nan 8.250 nan 0.000 0.535 43 G N 2.565 111.284 108.800 -0.135 0.000 2.361 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.294 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.294 43 G C -0.179 174.699 174.900 -0.036 0.000 1.004 43 G CA 0.755 45.804 45.100 -0.085 0.000 0.870 43 G HN 0.371 nan 8.290 nan 0.000 0.510 44 Q N -1.807 117.967 119.800 -0.042 0.000 2.333 44 Q HA 0.837 5.177 4.340 0.000 0.000 0.266 44 Q C -0.904 175.117 176.000 0.034 0.000 1.053 44 Q CA -0.982 54.816 55.803 -0.009 0.000 0.890 44 Q CB 2.049 30.746 28.738 -0.068 0.000 1.337 44 Q HN 0.502 nan 8.270 nan 0.000 0.474 45 F N 0.435 120.318 119.950 -0.111 0.000 2.670 45 F HA 0.301 4.828 4.527 0.000 0.000 0.332 45 F C -1.781 174.064 175.800 0.075 0.000 1.179 45 F CA -0.261 57.676 58.000 -0.105 0.000 1.076 45 F CB 1.247 40.215 39.000 -0.053 0.000 1.322 45 F HN 0.563 nan 8.300 nan 0.000 0.515 46 H N 4.288 122.904 119.070 -0.756 0.000 2.481 46 H HA 0.231 4.787 4.556 0.000 0.000 0.333 46 H C 0.227 175.041 175.328 -0.857 0.000 1.066 46 H CA -0.778 54.939 56.048 -0.552 0.000 1.209 46 H CB 2.151 31.752 29.762 -0.269 0.000 1.445 46 H HN 0.660 nan 8.280 nan 0.000 0.488 47 E N 2.219 122.105 120.200 -0.522 0.000 2.338 47 E HA -0.041 4.309 4.350 0.000 0.000 0.197 47 E C -0.476 175.609 176.600 -0.859 0.000 1.007 47 E CA 0.888 56.874 56.400 -0.690 0.000 0.849 47 E CB 0.218 29.506 29.700 -0.686 0.000 0.774 47 E HN 0.473 nan 8.360 nan 0.000 0.506 48 F N 0.910 120.797 119.950 -0.105 0.000 2.679 48 F HA 0.290 4.817 4.527 0.000 0.000 0.354 48 F C -0.119 175.656 175.800 -0.042 0.000 1.423 48 F CA -0.806 57.159 58.000 -0.058 0.000 1.141 48 F CB 0.434 39.408 39.000 -0.044 0.000 1.168 48 F HN -0.275 nan 8.300 nan 0.000 0.530 49 Q N 1.956 121.778 119.800 0.037 0.000 2.255 49 Q HA -0.035 4.305 4.340 0.000 0.000 0.280 49 Q C 0.509 176.549 176.000 0.068 0.000 1.068 49 Q CA 0.297 56.125 55.803 0.042 0.000 0.911 49 Q CB 0.816 29.530 28.738 -0.039 0.000 1.157 49 Q HN 0.566 nan 8.270 nan 0.000 0.380 50 E N 1.824 122.068 120.200 0.073 0.000 2.415 50 E HA -0.020 4.330 4.350 0.000 0.000 0.263 50 E C -0.393 176.240 176.600 0.056 0.000 0.995 50 E CA -0.061 56.378 56.400 0.064 0.000 0.915 50 E CB 0.663 30.396 29.700 0.055 0.000 0.951 50 E HN 0.480 nan 8.360 nan 0.000 0.449 51 S N 3.400 119.138 115.700 0.064 0.000 2.702 51 S HA -0.065 4.405 4.470 0.000 0.000 0.314 51 S C -0.286 174.352 174.600 0.064 0.000 1.244 51 S CA -0.040 58.202 58.200 0.071 0.000 1.058 51 S CB 0.163 63.418 63.200 0.091 0.000 0.783 51 S HN 0.526 nan 8.310 nan 0.000 0.503 52 T N 6.484 121.064 114.554 0.043 0.000 2.916 52 T HA 0.248 4.598 4.350 0.000 0.000 0.303 52 T C 0.239 174.942 174.700 0.005 0.000 1.025 52 T CA 0.098 62.202 62.100 0.007 0.000 1.142 52 T CB 0.043 68.888 68.868 -0.038 0.000 0.947 52 T HN 0.551 nan 8.240 nan 0.000 0.544 53 I N 3.190 123.757 120.570 -0.004 0.000 2.328 53 I HA 0.437 4.608 4.170 0.000 0.000 0.287 53 I C 1.331 177.355 176.117 -0.154 0.000 1.012 53 I CA 0.028 61.333 61.300 0.010 0.000 1.195 53 I CB 0.608 38.666 38.000 0.096 0.000 1.350 53 I HN 0.931 nan 8.210 nan 0.000 0.464 54 G N 5.161 113.612 108.800 -0.582 0.000 5.306 54 G HA2 -0.182 3.778 3.960 0.000 0.000 0.318 54 G HA3 -0.182 3.778 3.960 0.000 0.000 0.318 54 G C 0.121 174.749 174.900 -0.454 0.000 1.413 54 G CA 0.272 45.042 45.100 -0.550 0.000 0.981 54 G HN 1.273 nan 8.290 nan 0.000 0.788 55 A N -1.304 121.399 122.820 -0.195 0.000 2.544 55 A HA 0.970 5.290 4.320 0.000 0.000 0.291 55 A C -0.499 177.116 177.584 0.050 0.000 1.055 55 A CA 0.810 52.761 52.037 -0.143 0.000 0.651 55 A CB 0.302 19.130 19.000 -0.287 0.000 1.296 55 A HN 2.501 nan 8.150 nan 0.000 0.431 56 A N -0.143 122.727 122.820 0.082 0.000 2.435 56 A HA 0.861 5.181 4.320 0.000 0.000 0.304 56 A C -1.445 176.169 177.584 0.050 0.000 1.064 56 A CA -0.408 51.672 52.037 0.072 0.000 0.727 56 A CB 1.134 20.136 19.000 0.003 0.000 1.284 56 A HN 1.879 nan 8.150 nan 0.000 0.415 57 F N 1.564 121.340 119.950 -0.289 0.000 2.520 57 F HA 0.824 5.351 4.527 0.000 0.000 0.322 57 F C -1.088 174.484 175.800 -0.380 0.000 1.103 57 F CA -1.121 56.506 58.000 -0.621 0.000 0.926 57 F CB 1.282 39.694 39.000 -0.980 0.000 1.154 57 F HN 0.513 nan 8.300 nan 0.000 0.453 58 L N 3.623 124.217 121.223 -1.048 0.000 2.469 58 L HA 0.592 4.932 4.340 0.000 0.000 0.256 58 L C -0.854 175.440 176.870 -0.960 0.000 1.006 58 L CA -0.885 53.445 54.840 -0.851 0.000 0.832 58 L CB 2.954 44.764 42.059 -0.415 0.000 1.421 58 L HN 0.724 nan 8.230 nan 0.000 0.410 59 T N -1.061 113.109 114.554 -0.639 0.000 2.887 59 T HA 0.748 5.098 4.350 0.000 0.000 0.288 59 T C -0.887 173.681 174.700 -0.220 0.000 1.021 59 T CA -0.732 61.138 62.100 -0.383 0.000 1.000 59 T CB 2.440 71.141 68.868 -0.278 0.000 1.034 59 T HN 0.441 nan 8.240 nan 0.000 0.467 60 Q N 0.757 120.513 119.800 -0.073 0.000 2.315 60 Q HA 0.599 4.939 4.340 0.000 0.000 0.273 60 Q C -1.200 174.892 176.000 0.153 0.000 1.053 60 Q CA -0.400 55.340 55.803 -0.104 0.000 0.817 60 Q CB 2.510 30.998 28.738 -0.415 0.000 1.326 60 Q HN 0.944 nan 8.270 nan 0.000 0.423 61 T N 2.349 116.940 114.554 0.062 0.000 2.823 61 T HA 0.839 5.190 4.350 0.000 0.000 0.279 61 T C -1.316 173.469 174.700 0.141 0.000 0.998 61 T CA -0.359 61.831 62.100 0.149 0.000 0.994 61 T CB 0.772 69.678 68.868 0.063 0.000 0.960 61 T HN 0.396 nan 8.240 nan 0.000 0.448 62 V N 3.635 123.698 119.914 0.248 0.000 2.971 62 V HA 0.493 4.613 4.120 0.000 0.000 0.309 62 V C -0.270 175.924 176.094 0.167 0.000 1.130 62 V CA -1.124 61.308 62.300 0.220 0.000 0.964 62 V CB 2.034 34.097 31.823 0.399 0.000 1.029 62 V HN 1.065 nan 8.190 nan 0.000 0.427 63 C N 4.816 124.183 119.300 0.112 0.000 2.285 63 C HA 0.786 5.246 4.460 0.000 0.000 0.335 63 C C -0.428 174.615 174.990 0.088 0.000 1.267 63 C CA -0.229 58.837 59.018 0.080 0.000 1.762 63 C CB -0.254 27.517 27.740 0.050 0.000 2.365 63 C HN 0.716 nan 8.230 nan 0.000 0.527 64 L N 6.651 127.919 121.223 0.074 0.000 2.529 64 L HA 0.430 4.770 4.340 0.000 0.000 0.260 64 L C -0.602 176.291 176.870 0.039 0.000 0.997 64 L CA 0.464 55.347 54.840 0.071 0.000 0.885 64 L CB 0.697 42.813 42.059 0.095 0.000 1.185 64 L HN 0.830 nan 8.230 nan 0.000 0.442 65 D N 3.303 123.722 120.400 0.033 0.000 2.760 65 D HA -0.236 4.404 4.640 0.000 0.000 0.244 65 D C 0.446 176.754 176.300 0.014 0.000 1.123 65 D CA 1.303 55.314 54.000 0.019 0.000 0.719 65 D CB -0.759 40.049 40.800 0.013 0.000 1.045 65 D HN 0.952 nan 8.370 nan 0.000 0.426 66 D N -1.618 118.792 120.400 0.016 0.000 2.945 66 D HA -0.197 4.443 4.640 0.000 0.000 0.225 66 D C -1.105 175.202 176.300 0.011 0.000 1.158 66 D CA 1.875 55.883 54.000 0.012 0.000 0.805 66 D CB -0.580 40.225 40.800 0.008 0.000 1.098 66 D HN 0.413 nan 8.370 nan 0.000 0.426 67 T N 0.345 114.908 114.554 0.015 0.000 3.011 67 T HA 0.404 4.754 4.350 0.000 0.000 0.303 67 T C -0.316 174.397 174.700 0.022 0.000 0.997 67 T CA -0.554 61.552 62.100 0.010 0.000 1.007 67 T CB 1.786 70.651 68.868 -0.004 0.000 1.017 67 T HN -0.070 nan 8.240 nan 0.000 0.443 68 T N 3.146 117.714 114.554 0.024 0.000 2.779 68 T HA 0.376 4.726 4.350 0.000 0.000 0.296 68 T C 0.136 174.856 174.700 0.035 0.000 0.938 68 T CA -0.212 61.911 62.100 0.038 0.000 1.119 68 T CB 0.246 69.134 68.868 0.034 0.000 0.891 68 T HN 0.334 nan 8.240 nan 0.000 0.526 69 V N 5.159 125.106 119.914 0.055 0.000 2.384 69 V HA 0.412 4.532 4.120 0.000 0.000 0.287 69 V C 0.219 176.345 176.094 0.053 0.000 1.020 69 V CA -0.835 61.471 62.300 0.010 0.000 0.850 69 V CB 1.620 33.407 31.823 -0.061 0.000 0.987 69 V HN 0.698 nan 8.190 nan 0.000 0.436 70 K N 4.885 125.313 120.400 0.048 0.000 2.316 70 K HA 0.494 4.814 4.320 0.000 0.000 0.267 70 K C -1.319 175.292 176.600 0.019 0.000 1.025 70 K CA -0.501 55.840 56.287 0.090 0.000 0.896 70 K CB 0.619 33.169 32.500 0.083 0.000 1.124 70 K HN 0.454 nan 8.250 nan 0.000 0.451 71 F N 3.028 123.025 119.950 0.078 0.000 2.424 71 F HA 0.179 4.706 4.527 0.000 0.000 0.356 71 F C 0.408 176.106 175.800 -0.170 0.000 1.110 71 F CA -0.286 57.632 58.000 -0.137 0.000 1.161 71 F CB 1.018 40.064 39.000 0.076 0.000 1.115 71 F HN 0.410 nan 8.300 nan 0.000 0.507 72 E N 4.856 125.013 120.200 -0.071 0.000 2.055 72 E HA 0.397 4.747 4.350 0.000 0.000 0.274 72 E C -0.674 175.957 176.600 0.051 0.000 0.949 72 E CA -0.242 56.172 56.400 0.024 0.000 0.775 72 E CB 1.237 31.110 29.700 0.288 0.000 1.097 72 E HN 0.493 nan 8.360 nan 0.000 0.404 73 I N 3.043 123.512 120.570 -0.169 0.000 2.330 73 I HA 0.282 4.453 4.170 0.000 0.000 0.289 73 I C -0.794 175.282 176.117 -0.068 0.000 1.001 73 I CA -0.675 60.608 61.300 -0.028 0.000 1.193 73 I CB 0.797 38.787 38.000 -0.017 0.000 1.345 73 I HN 0.411 nan 8.210 nan 0.000 0.461 74 W N 5.272 126.695 121.300 0.205 0.000 2.361 74 W HA 0.287 4.947 4.660 0.000 0.000 0.314 74 W C -0.207 176.345 176.519 0.056 0.000 1.041 74 W CA -0.458 57.018 57.345 0.218 0.000 1.241 74 W CB 1.191 30.821 29.460 0.284 0.000 1.279 74 W HN 0.350 nan 8.180 nan 0.000 0.436 75 D N 3.122 123.629 120.400 0.177 0.000 2.454 75 D HA 0.194 4.834 4.640 0.000 0.000 0.225 75 D C 0.073 176.346 176.300 -0.044 0.000 1.081 75 D CA -0.278 53.748 54.000 0.043 0.000 0.864 75 D CB 0.726 41.532 40.800 0.011 0.000 1.040 75 D HN 0.209 nan 8.370 nan 0.000 0.517 76 T N 0.720 115.199 114.554 -0.125 0.000 2.909 76 T HA 0.585 4.935 4.350 0.000 0.000 0.289 76 T C 0.631 175.209 174.700 -0.203 0.000 1.005 76 T CA -0.965 60.968 62.100 -0.278 0.000 1.084 76 T CB 1.488 70.152 68.868 -0.341 0.000 0.975 76 T HN 0.438 nan 8.240 nan 0.000 0.509 77 A N 1.891 124.538 122.820 -0.288 0.000 2.505 77 A HA 0.474 4.795 4.320 0.000 0.000 0.271 77 A C 1.475 179.062 177.584 0.006 0.000 1.112 77 A CA -0.165 51.744 52.037 -0.213 0.000 0.781 77 A CB -0.760 17.847 19.000 -0.655 0.000 1.059 77 A HN 1.199 nan 8.150 nan 0.000 0.508 78 G N 2.247 111.103 108.800 0.094 0.000 3.124 78 G HA2 0.151 4.112 3.960 0.000 0.000 0.212 78 G HA3 0.151 4.112 3.960 0.000 0.000 0.212 78 G C 0.519 175.579 174.900 0.268 0.000 1.181 78 G CA -0.202 45.010 45.100 0.186 0.000 0.803 78 G HN 0.809 nan 8.290 nan 0.000 0.529 79 Q N -0.166 119.841 119.800 0.345 0.000 2.340 79 Q HA 0.146 4.486 4.340 0.000 0.000 0.249 79 Q C 1.036 177.166 176.000 0.218 0.000 0.957 79 Q CA -0.378 55.581 55.803 0.259 0.000 0.882 79 Q CB 1.267 30.137 28.738 0.220 0.000 1.235 79 Q HN 0.210 nan 8.270 nan 0.000 0.439 80 E N 2.297 122.566 120.200 0.114 0.000 2.114 80 E HA -0.260 4.090 4.350 0.000 0.000 0.199 80 E C 1.659 178.316 176.600 0.095 0.000 1.008 80 E CA 2.068 58.528 56.400 0.099 0.000 0.810 80 E CB 0.062 29.792 29.700 0.050 0.000 0.739 80 E HN 0.613 nan 8.360 nan 0.000 0.456 81 R N -1.124 119.346 120.500 -0.049 0.000 2.285 81 R HA -0.106 4.234 4.340 0.000 0.000 0.213 81 R C 1.145 177.394 176.300 -0.086 0.000 1.068 81 R CA 1.238 57.264 56.100 -0.123 0.000 1.004 81 R CB -0.444 29.695 30.300 -0.268 0.000 0.873 81 R HN 0.220 nan 8.270 nan 0.000 0.467 82 Y N -0.085 120.306 120.300 0.151 0.000 2.482 82 Y HA 0.092 4.642 4.550 0.000 0.000 0.270 82 Y C 2.095 178.157 175.900 0.270 0.000 1.152 82 Y CA -0.105 58.097 58.100 0.170 0.000 1.292 82 Y CB -0.550 37.989 38.460 0.132 0.000 1.070 82 Y HN 0.255 nan 8.280 nan 0.000 0.528 83 H N 0.174 119.430 119.070 0.310 0.000 2.289 83 H HA -0.242 4.315 4.556 0.000 0.000 0.294 83 H C 2.294 177.789 175.328 0.278 0.000 1.095 83 H CA 1.804 58.046 56.048 0.322 0.000 1.256 83 H CB 0.179 30.021 29.762 0.134 0.000 1.359 83 H HN 0.350 nan 8.280 nan 0.000 0.487 84 S N 0.003 115.859 115.700 0.260 0.000 2.507 84 S HA -0.061 4.410 4.470 0.000 0.000 0.235 84 S C 1.954 176.639 174.600 0.140 0.000 0.988 84 S CA 0.735 58.989 58.200 0.091 0.000 0.944 84 S CB -0.190 63.020 63.200 0.017 0.000 0.762 84 S HN 0.440 nan 8.310 nan 0.000 0.526 85 L N 0.433 121.792 121.223 0.228 0.000 2.509 85 L HA 0.270 4.610 4.340 0.000 0.000 0.222 85 L C 2.826 179.831 176.870 0.224 0.000 1.123 85 L CA 0.536 55.498 54.840 0.203 0.000 0.856 85 L CB -0.569 41.657 42.059 0.279 0.000 0.985 85 L HN 0.441 nan 8.230 nan 0.000 0.456 86 A N 1.354 124.346 122.820 0.286 0.000 1.908 86 A HA -0.142 4.178 4.320 0.000 0.000 0.218 86 A C -0.221 177.227 177.584 -0.227 0.000 1.181 86 A CA 1.564 53.748 52.037 0.245 0.000 0.627 86 A CB -1.597 17.727 19.000 0.540 0.000 0.818 86 A HN 0.262 nan 8.150 nan 0.000 0.445 87 P HA -0.161 nan 4.420 nan 0.000 0.216 87 P C 1.456 178.392 177.300 -0.606 0.000 1.150 87 P CA 1.311 63.831 63.100 -0.968 0.000 0.837 87 P CB -0.220 31.248 31.700 -0.387 0.000 0.786 88 M N -3.385 116.002 119.600 -0.355 0.000 2.539 88 M HA -0.155 4.325 4.480 0.000 0.000 0.261 88 M C 1.170 177.092 176.300 -0.629 0.000 1.069 88 M CA 1.671 56.722 55.300 -0.415 0.000 1.081 88 M CB -0.559 31.812 32.600 -0.382 0.000 1.412 88 M HN 0.060 nan 8.290 nan 0.000 0.482 89 Y N -1.708 118.373 120.300 -0.366 0.000 2.539 89 Y HA -0.059 4.491 4.550 0.000 0.000 0.284 89 Y C 2.101 177.877 175.900 -0.208 0.000 1.134 89 Y CA 0.485 58.373 58.100 -0.354 0.000 1.251 89 Y CB -0.226 38.101 38.460 -0.221 0.000 1.260 89 Y HN 0.252 nan 8.280 nan 0.000 0.528 90 Y N 1.181 121.504 120.300 0.037 0.000 2.511 90 Y HA 0.240 4.790 4.550 0.000 0.000 0.279 90 Y C 0.623 176.525 175.900 0.003 0.000 1.157 90 Y CA -1.169 56.948 58.100 0.028 0.000 1.300 90 Y CB -1.026 37.466 38.460 0.053 0.000 1.052 90 Y HN -0.131 nan 8.280 nan 0.000 0.529 91 R N 1.229 121.740 120.500 0.018 0.000 2.502 91 R HA 0.330 4.670 4.340 0.000 0.000 0.292 91 R C 1.105 177.423 176.300 0.030 0.000 0.998 91 R CA 0.754 56.877 56.100 0.038 0.000 1.056 91 R CB -0.202 30.047 30.300 -0.086 0.000 0.939 91 R HN 0.579 nan 8.270 nan 0.000 0.411 92 G N 1.089 109.930 108.800 0.070 0.000 2.159 92 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 92 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 92 G C 0.219 175.177 174.900 0.098 0.000 0.977 92 G CA 0.062 45.198 45.100 0.060 0.000 0.652 92 G HN 1.055 nan 8.290 nan 0.000 0.531 93 A N -0.082 122.818 122.820 0.133 0.000 2.327 93 A HA 0.679 4.999 4.320 0.000 0.000 0.283 93 A C 1.227 178.912 177.584 0.167 0.000 1.127 93 A CA 0.524 52.660 52.037 0.166 0.000 0.810 93 A CB 0.494 19.609 19.000 0.192 0.000 1.066 93 A HN 0.453 nan 8.150 nan 0.000 0.492 94 Q N 0.435 120.367 119.800 0.222 0.000 2.356 94 Q HA 0.386 4.726 4.340 0.000 0.000 0.205 94 Q C 0.246 176.380 176.000 0.223 0.000 0.901 94 Q CA 0.963 56.895 55.803 0.215 0.000 0.938 94 Q CB 0.068 28.959 28.738 0.254 0.000 1.081 94 Q HN 0.893 nan 8.270 nan 0.000 0.517 95 A N 0.334 123.308 122.820 0.256 0.000 2.549 95 A HA 0.827 5.147 4.320 0.000 0.000 0.297 95 A C -1.553 176.111 177.584 0.133 0.000 1.061 95 A CA -0.166 52.007 52.037 0.226 0.000 0.690 95 A CB 1.805 21.069 19.000 0.441 0.000 1.287 95 A HN 0.182 nan 8.150 nan 0.000 0.402 96 A N 1.249 124.106 122.820 0.062 0.000 2.449 96 A HA 0.774 5.094 4.320 0.000 0.000 0.302 96 A C -1.092 176.469 177.584 -0.037 0.000 1.048 96 A CA -0.357 51.682 52.037 0.004 0.000 0.708 96 A CB 0.891 19.865 19.000 -0.043 0.000 1.274 96 A HN 0.791 nan 8.150 nan 0.000 0.410 97 I N 2.477 122.999 120.570 -0.081 0.000 2.330 97 I HA 0.332 4.502 4.170 0.000 0.000 0.289 97 I C -0.652 175.421 176.117 -0.073 0.000 1.001 97 I CA -0.791 60.445 61.300 -0.106 0.000 1.193 97 I CB 1.714 39.581 38.000 -0.220 0.000 1.345 97 I HN 0.317 nan 8.210 nan 0.000 0.461 98 V N 7.566 127.477 119.914 -0.005 0.000 2.407 98 V HA 0.340 4.460 4.120 0.000 0.000 0.278 98 V C 0.087 176.256 176.094 0.125 0.000 1.037 98 V CA -0.553 61.769 62.300 0.036 0.000 0.900 98 V CB 1.708 33.600 31.823 0.115 0.000 0.983 98 V HN 0.386 nan 8.190 nan 0.000 0.459 99 V N 6.384 126.364 119.914 0.109 0.000 2.448 99 V HA 0.560 4.680 4.120 0.000 0.000 0.295 99 V C -0.644 175.586 176.094 0.227 0.000 1.025 99 V CA -0.669 61.700 62.300 0.116 0.000 0.859 99 V CB 1.392 33.233 31.823 0.030 0.000 0.988 99 V HN 0.873 nan 8.190 nan 0.000 0.431 100 Y N 1.115 121.515 120.300 0.166 0.000 2.633 100 Y HA 0.779 5.329 4.550 0.000 0.000 0.339 100 Y C -0.575 175.413 175.900 0.147 0.000 1.045 100 Y CA -1.573 56.637 58.100 0.184 0.000 1.098 100 Y CB 1.428 40.058 38.460 0.284 0.000 1.296 100 Y HN 0.486 nan 8.280 nan 0.000 0.494 101 D N 2.404 122.944 120.400 0.233 0.000 2.396 101 D HA 0.141 4.781 4.640 0.000 0.000 0.225 101 D C 1.176 177.574 176.300 0.163 0.000 1.121 101 D CA -0.437 53.626 54.000 0.105 0.000 0.853 101 D CB 0.719 41.596 40.800 0.129 0.000 1.043 101 D HN 0.790 nan 8.370 nan 0.000 0.500 102 I N 1.510 122.092 120.570 0.019 0.000 2.730 102 I HA -0.211 3.959 4.170 0.000 0.000 0.266 102 I C 1.268 177.439 176.117 0.090 0.000 1.228 102 I CA 1.545 62.911 61.300 0.110 0.000 1.445 102 I CB -0.446 37.583 38.000 0.050 0.000 1.102 102 I HN 0.278 nan 8.210 nan 0.000 0.464 103 T N -2.544 112.057 114.554 0.078 0.000 3.054 103 T HA 0.148 4.498 4.350 0.000 0.000 0.255 103 T C 0.625 175.367 174.700 0.070 0.000 1.035 103 T CA -0.341 61.795 62.100 0.060 0.000 0.941 103 T CB -0.239 68.656 68.868 0.045 0.000 1.026 103 T HN 0.383 nan 8.240 nan 0.000 0.533 104 N N 1.650 120.412 118.700 0.103 0.000 2.569 104 N HA 0.206 4.946 4.740 0.000 0.000 0.254 104 N C 0.421 176.010 175.510 0.130 0.000 1.004 104 N CA -0.327 52.787 53.050 0.106 0.000 0.904 104 N CB 1.901 40.457 38.487 0.114 0.000 1.165 104 N HN 0.427 nan 8.380 nan 0.000 0.513 105 E N 1.895 122.148 120.200 0.089 0.000 2.268 105 E HA -0.154 4.197 4.350 0.000 0.000 0.195 105 E C 0.887 177.557 176.600 0.117 0.000 0.995 105 E CA 0.893 57.346 56.400 0.087 0.000 0.836 105 E CB 0.373 30.101 29.700 0.046 0.000 0.763 105 E HN 0.579 nan 8.360 nan 0.000 0.491 106 E N 0.319 120.575 120.200 0.092 0.000 2.112 106 E HA -0.127 4.223 4.350 0.000 0.000 0.190 106 E C 2.042 178.694 176.600 0.086 0.000 0.979 106 E CA 1.102 57.541 56.400 0.065 0.000 0.814 106 E CB -0.062 29.666 29.700 0.046 0.000 0.762 106 E HN 0.276 nan 8.360 nan 0.000 0.460 107 S N -0.031 115.753 115.700 0.140 0.000 2.440 107 S HA -0.167 4.303 4.470 0.000 0.000 0.238 107 S C 1.877 176.617 174.600 0.232 0.000 1.010 107 S CA 0.857 59.170 58.200 0.189 0.000 0.972 107 S CB -0.600 62.740 63.200 0.234 0.000 0.774 107 S HN 0.319 nan 8.310 nan 0.000 0.501 108 F N 2.415 122.350 119.950 -0.025 0.000 2.293 108 F HA 0.390 4.917 4.527 0.001 0.000 0.297 108 F C 2.426 178.054 175.800 -0.287 0.000 1.089 108 F CA 0.230 58.058 58.000 -0.287 0.000 1.377 108 F CB -0.855 37.885 39.000 -0.434 0.000 1.051 108 F HN 0.289 nan 8.300 nan 0.000 0.511 109 A N 0.100 122.810 122.820 -0.183 0.000 2.015 109 A HA -0.149 4.171 4.320 0.000 0.000 0.219 109 A C 2.182 179.618 177.584 -0.246 0.000 1.163 109 A CA 1.587 53.460 52.037 -0.272 0.000 0.646 109 A CB -0.601 18.322 19.000 -0.128 0.000 0.806 109 A HN 0.349 nan 8.150 nan 0.000 0.448 110 R N 0.037 120.455 120.500 -0.138 0.000 2.075 110 R HA 0.125 4.465 4.340 0.000 0.000 0.226 110 R C 2.178 178.427 176.300 -0.085 0.000 1.114 110 R CA 1.668 57.694 56.100 -0.125 0.000 0.972 110 R CB -0.842 29.450 30.300 -0.015 0.000 0.869 110 R HN 0.340 nan 8.270 nan 0.000 0.437 111 A N 1.059 123.891 122.820 0.019 0.000 1.883 111 A HA -0.200 4.120 4.320 0.000 0.000 0.217 111 A C 1.983 179.549 177.584 -0.030 0.000 1.186 111 A CA 1.848 53.959 52.037 0.123 0.000 0.624 111 A CB -0.495 18.573 19.000 0.112 0.000 0.822 111 A HN 0.382 nan 8.150 nan 0.000 0.444 112 K N -0.476 119.716 120.400 -0.347 0.000 2.044 112 K HA -0.190 4.130 4.320 0.000 0.000 0.210 112 K C 1.760 178.303 176.600 -0.095 0.000 1.049 112 K CA 1.629 57.717 56.287 -0.332 0.000 0.927 112 K CB -0.300 31.820 32.500 -0.632 0.000 0.713 112 K HN 0.410 nan 8.250 nan 0.000 0.443 113 N N -0.051 118.559 118.700 -0.150 0.000 2.223 113 N HA -0.143 4.598 4.740 0.000 0.000 0.185 113 N C 1.413 176.883 175.510 -0.067 0.000 1.016 113 N CA 1.009 53.977 53.050 -0.136 0.000 0.863 113 N CB -0.263 38.082 38.487 -0.236 0.000 0.983 113 N HN 0.324 nan 8.380 nan 0.000 0.429 114 W N 0.679 121.956 121.300 -0.038 0.000 2.355 114 W HA -0.095 4.565 4.660 0.000 0.000 0.309 114 W C 2.160 178.662 176.519 -0.028 0.000 1.206 114 W CA 0.333 57.665 57.345 -0.021 0.000 1.284 114 W CB -0.413 29.034 29.460 -0.022 0.000 1.145 114 W HN -0.176 nan 8.180 nan 0.000 0.502 115 V N 0.725 120.787 119.914 0.247 0.000 2.332 115 V HA -0.352 3.768 4.120 0.000 0.000 0.248 115 V C 2.301 178.449 176.094 0.089 0.000 1.055 115 V CA 1.945 64.331 62.300 0.142 0.000 1.038 115 V CB -0.809 31.116 31.823 0.169 0.000 0.651 115 V HN 0.160 nan 8.190 nan 0.000 0.450 116 K N -0.304 120.147 120.400 0.084 0.000 2.057 116 K HA -0.225 4.095 4.320 0.000 0.000 0.206 116 K C 2.260 178.892 176.600 0.054 0.000 1.050 116 K CA 1.711 58.027 56.287 0.048 0.000 0.935 116 K CB -0.114 32.401 32.500 0.026 0.000 0.715 116 K HN 0.572 nan 8.250 nan 0.000 0.439 117 E N 0.559 120.813 120.200 0.090 0.000 2.160 117 E HA -0.182 4.169 4.350 0.000 0.000 0.195 117 E C 1.949 178.592 176.600 0.071 0.000 0.991 117 E CA 0.830 57.307 56.400 0.128 0.000 0.810 117 E CB 0.086 29.938 29.700 0.254 0.000 0.742 117 E HN 0.268 nan 8.360 nan 0.000 0.466 118 L N 0.077 121.296 121.223 -0.006 0.000 2.127 118 L HA -0.101 4.239 4.340 0.000 0.000 0.203 118 L C 2.585 179.421 176.870 -0.057 0.000 1.080 118 L CA 0.766 55.518 54.840 -0.147 0.000 0.768 118 L CB -0.235 41.721 42.059 -0.172 0.000 0.924 118 L HN 0.119 nan 8.230 nan 0.000 0.444 119 Q N -0.298 119.492 119.800 -0.016 0.000 2.170 119 Q HA -0.225 4.115 4.340 0.000 0.000 0.203 119 Q C 2.207 178.212 176.000 0.010 0.000 0.976 119 Q CA 1.344 57.143 55.803 -0.006 0.000 0.858 119 Q CB -0.022 28.711 28.738 -0.007 0.000 0.907 119 Q HN 0.352 nan 8.270 nan 0.000 0.433 120 R N -0.117 120.398 120.500 0.025 0.000 2.189 120 R HA -0.013 4.327 4.340 0.000 0.000 0.203 120 R C 1.425 177.761 176.300 0.061 0.000 1.012 120 R CA 0.858 56.981 56.100 0.038 0.000 1.015 120 R CB 0.468 30.793 30.300 0.042 0.000 0.938 120 R HN 0.207 nan 8.270 nan 0.000 0.472 121 Q N -1.245 118.607 119.800 0.086 0.000 2.210 121 Q HA 0.325 4.665 4.340 0.000 0.000 0.252 121 Q C -0.129 175.992 176.000 0.201 0.000 0.811 121 Q CA -0.007 55.891 55.803 0.157 0.000 0.953 121 Q CB 1.603 30.493 28.738 0.254 0.000 1.136 121 Q HN 0.177 nan 8.270 nan 0.000 0.491 122 A N 1.326 124.209 122.820 0.105 0.000 2.257 122 A HA 0.443 4.763 4.320 0.000 0.000 0.290 122 A C 0.206 177.842 177.584 0.086 0.000 1.201 122 A CA -0.324 51.782 52.037 0.115 0.000 0.863 122 A CB 0.541 19.494 19.000 -0.079 0.000 1.256 122 A HN 0.118 nan 8.150 nan 0.000 0.506 123 S N 0.767 116.520 115.700 0.087 0.000 2.563 123 S HA 0.100 4.570 4.470 0.000 0.000 0.294 123 S C -0.902 173.721 174.600 0.039 0.000 1.279 123 S CA -0.258 57.980 58.200 0.062 0.000 1.069 123 S CB 0.295 63.535 63.200 0.067 0.000 0.828 123 S HN 0.466 nan 8.310 nan 0.000 0.497 124 P HA -0.153 nan 4.420 nan 0.000 0.220 124 P C 0.284 177.592 177.300 0.013 0.000 1.144 124 P CA 1.334 64.445 63.100 0.019 0.000 0.800 124 P CB -0.430 31.280 31.700 0.017 0.000 0.772 125 N N -0.973 117.738 118.700 0.018 0.000 2.338 125 N HA 0.155 4.895 4.740 0.000 0.000 0.251 125 N C 0.382 175.903 175.510 0.019 0.000 1.199 125 N CA -0.556 52.502 53.050 0.013 0.000 0.879 125 N CB 0.045 38.538 38.487 0.010 0.000 1.159 125 N HN 0.105 nan 8.380 nan 0.000 0.514 126 I N 1.784 122.369 120.570 0.025 0.000 2.683 126 I HA -0.028 4.143 4.170 0.000 0.000 0.286 126 I C -0.101 176.031 176.117 0.025 0.000 1.175 126 I CA -0.259 61.062 61.300 0.035 0.000 1.429 126 I CB 0.812 38.826 38.000 0.023 0.000 1.371 126 I HN -0.108 nan 8.210 nan 0.000 0.569 127 V N 9.098 129.035 119.914 0.038 0.000 2.470 127 V HA 0.175 4.295 4.120 0.000 0.000 0.276 127 V C 0.398 176.510 176.094 0.031 0.000 1.040 127 V CA 0.003 62.318 62.300 0.026 0.000 1.008 127 V CB 0.546 32.382 31.823 0.022 0.000 0.990 127 V HN 0.452 nan 8.190 nan 0.000 0.477 128 I N 4.748 125.327 120.570 0.015 0.000 2.362 128 I HA 0.685 4.855 4.170 0.000 0.000 0.289 128 I C 0.337 176.470 176.117 0.026 0.000 0.994 128 I CA -0.325 60.983 61.300 0.014 0.000 1.158 128 I CB 1.631 39.635 38.000 0.007 0.000 1.315 128 I HN 0.650 nan 8.210 nan 0.000 0.451 129 A N 6.648 129.480 122.820 0.021 0.000 2.340 129 A HA 0.835 5.155 4.320 0.000 0.000 0.331 129 A C -1.200 176.438 177.584 0.090 0.000 1.140 129 A CA -0.528 51.531 52.037 0.037 0.000 0.801 129 A CB 1.626 20.605 19.000 -0.036 0.000 1.234 129 A HN 0.618 nan 8.150 nan 0.000 0.469 130 L N 1.884 123.224 121.223 0.194 0.000 2.333 130 L HA 0.688 5.029 4.340 0.000 0.000 0.280 130 L C 0.002 177.091 176.870 0.364 0.000 1.004 130 L CA 0.079 55.121 54.840 0.336 0.000 0.820 130 L CB 1.904 44.239 42.059 0.461 0.000 1.247 130 L HN 0.632 nan 8.230 nan 0.000 0.416 131 S N 3.538 119.380 115.700 0.238 0.000 2.474 131 S HA 0.715 5.185 4.470 0.000 0.000 0.321 131 S C 0.143 174.664 174.600 -0.133 0.000 1.080 131 S CA -0.219 58.018 58.200 0.062 0.000 1.106 131 S CB 0.851 64.027 63.200 -0.041 0.000 0.984 131 S HN 0.993 nan 8.310 nan 0.000 0.464 132 G N 4.202 112.903 108.800 -0.166 0.000 2.639 132 G HA2 0.236 4.196 3.960 0.000 0.000 0.312 132 G HA3 0.236 4.196 3.960 0.000 0.000 0.312 132 G C -0.019 174.682 174.900 -0.331 0.000 0.911 132 G CA -0.565 44.156 45.100 -0.632 0.000 1.410 132 G HN 0.716 nan 8.290 nan 0.000 0.469 133 N N 1.166 119.677 118.700 -0.316 0.000 2.434 133 N HA 0.271 5.011 4.740 0.000 0.000 0.266 133 N C 0.653 176.105 175.510 -0.098 0.000 1.223 133 N CA -0.406 52.557 53.050 -0.145 0.000 0.972 133 N CB 0.455 38.892 38.487 -0.084 0.000 1.207 133 N HN 0.443 nan 8.380 nan 0.000 0.525 134 K N -0.715 119.651 120.400 -0.056 0.000 3.167 134 K HA -0.185 4.135 4.320 0.000 0.000 0.272 134 K C -0.012 176.562 176.600 -0.044 0.000 1.137 134 K CA 0.557 56.822 56.287 -0.036 0.000 0.800 134 K CB -1.793 30.705 32.500 -0.004 0.000 1.253 134 K HN 0.525 nan 8.250 nan 0.000 0.497 135 A N 0.781 123.565 122.820 -0.059 0.000 2.206 135 A HA -0.124 4.196 4.320 0.000 0.000 0.211 135 A C 1.818 179.371 177.584 -0.052 0.000 1.158 135 A CA 1.243 53.252 52.037 -0.047 0.000 0.761 135 A CB -0.141 18.827 19.000 -0.053 0.000 0.801 135 A HN 0.610 nan 8.150 nan 0.000 0.473 136 D N 0.508 120.868 120.400 -0.067 0.000 2.178 136 D HA -0.122 4.518 4.640 0.000 0.000 0.202 136 D C 0.989 177.260 176.300 -0.048 0.000 0.974 136 D CA 0.660 54.617 54.000 -0.072 0.000 0.841 136 D CB -0.396 40.340 40.800 -0.105 0.000 0.953 136 D HN 0.472 nan 8.370 nan 0.000 0.478 137 L N 1.269 122.471 121.223 -0.034 0.000 2.922 137 L HA 0.241 4.581 4.340 0.000 0.000 0.244 137 L C 1.720 178.584 176.870 -0.010 0.000 1.324 137 L CA -0.425 54.406 54.840 -0.016 0.000 1.172 137 L CB -0.185 41.872 42.059 -0.003 0.000 1.545 137 L HN -0.008 nan 8.230 nan 0.000 0.438 138 A N 0.547 123.357 122.820 -0.017 0.000 2.264 138 A HA -0.130 4.190 4.320 0.000 0.000 0.207 138 A C 1.639 179.220 177.584 -0.005 0.000 1.196 138 A CA 1.166 53.196 52.037 -0.011 0.000 0.778 138 A CB -0.684 18.302 19.000 -0.025 0.000 0.779 138 A HN 0.768 nan 8.150 nan 0.000 0.483 139 N N -1.093 117.605 118.700 -0.003 0.000 2.415 139 N HA 0.017 4.757 4.740 0.000 0.000 0.174 139 N C 1.139 176.653 175.510 0.007 0.000 1.048 139 N CA 0.434 53.485 53.050 0.000 0.000 0.895 139 N CB -0.076 38.410 38.487 -0.002 0.000 1.036 139 N HN 0.341 nan 8.380 nan 0.000 0.449 140 K N 0.481 120.887 120.400 0.010 0.000 2.387 140 K HA 0.109 4.430 4.320 0.000 0.000 0.198 140 K C -0.004 176.609 176.600 0.021 0.000 1.022 140 K CA -0.418 55.879 56.287 0.016 0.000 1.128 140 K CB 0.407 32.919 32.500 0.020 0.000 0.853 140 K HN 0.154 nan 8.250 nan 0.000 0.523 141 R N 1.424 121.936 120.500 0.020 0.000 2.526 141 R HA -0.133 4.207 4.340 0.000 0.000 0.319 141 R C 0.315 176.628 176.300 0.022 0.000 0.888 141 R CA 0.390 56.505 56.100 0.026 0.000 1.127 141 R CB 0.299 30.616 30.300 0.028 0.000 0.888 141 R HN 0.177 nan 8.270 nan 0.000 0.410 142 A N 4.739 127.573 122.820 0.023 0.000 2.431 142 A HA 0.248 4.568 4.320 0.000 0.000 0.239 142 A C -0.458 177.112 177.584 -0.023 0.000 1.230 142 A CA -0.205 51.838 52.037 0.011 0.000 0.928 142 A CB 0.768 19.783 19.000 0.025 0.000 1.006 142 A HN 0.398 nan 8.150 nan 0.000 0.520 143 V N 0.969 120.861 119.914 -0.037 0.000 2.525 143 V HA 0.236 4.356 4.120 0.000 0.000 0.299 143 V C -1.279 174.763 176.094 -0.088 0.000 1.034 143 V CA -0.892 61.316 62.300 -0.154 0.000 0.863 143 V CB 1.789 33.434 31.823 -0.297 0.000 0.999 143 V HN 0.425 nan 8.190 nan 0.000 0.423 144 D N 2.539 122.877 120.400 -0.103 0.000 2.383 144 D HA 0.092 4.733 4.640 0.000 0.000 0.252 144 D C 0.860 177.190 176.300 0.049 0.000 1.166 144 D CA -0.045 53.959 54.000 0.006 0.000 0.879 144 D CB 0.757 41.558 40.800 0.001 0.000 1.164 144 D HN 0.421 nan 8.370 nan 0.000 0.462 145 F N 3.299 123.271 119.950 0.037 0.000 2.154 145 F HA -0.237 4.290 4.527 0.000 0.000 0.301 145 F C 1.882 177.759 175.800 0.129 0.000 1.087 145 F CA 1.584 59.669 58.000 0.141 0.000 1.274 145 F CB 0.131 39.218 39.000 0.146 0.000 1.009 145 F HN 0.439 nan 8.300 nan 0.000 0.485 146 Q N 0.572 120.452 119.800 0.132 0.000 2.302 146 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 146 Q C 2.159 178.119 176.000 -0.065 0.000 0.936 146 Q CA 1.451 57.272 55.803 0.030 0.000 0.886 146 Q CB -0.360 28.472 28.738 0.156 0.000 0.986 146 Q HN 0.666 nan 8.270 nan 0.000 0.487 147 E N -0.911 119.254 120.200 -0.058 0.000 2.150 147 E HA -0.159 4.191 4.350 0.000 0.000 0.193 147 E C 1.507 178.052 176.600 -0.091 0.000 0.985 147 E CA 0.977 57.343 56.400 -0.057 0.000 0.814 147 E CB -0.025 29.639 29.700 -0.061 0.000 0.752 147 E HN 0.380 nan 8.360 nan 0.000 0.466 148 A N 0.750 123.414 122.820 -0.259 0.000 1.897 148 A HA -0.172 4.148 4.320 0.000 0.000 0.215 148 A C 2.110 179.332 177.584 -0.603 0.000 1.181 148 A CA 1.419 53.210 52.037 -0.409 0.000 0.620 148 A CB -0.439 18.170 19.000 -0.651 0.000 0.821 148 A HN 0.283 nan 8.150 nan 0.000 0.443 149 Q N 0.081 119.520 119.800 -0.600 0.000 2.297 149 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 149 Q C 2.035 177.934 176.000 -0.169 0.000 0.962 149 Q CA 1.852 57.424 55.803 -0.385 0.000 0.879 149 Q CB -0.424 28.100 28.738 -0.358 0.000 0.947 149 Q HN 0.553 nan 8.270 nan 0.000 0.462 150 S N -1.150 114.476 115.700 -0.123 0.000 2.362 150 S HA -0.148 4.322 4.470 0.000 0.000 0.221 150 S C 1.794 176.376 174.600 -0.030 0.000 1.032 150 S CA 0.821 58.993 58.200 -0.046 0.000 0.973 150 S CB -0.649 62.543 63.200 -0.013 0.000 0.849 150 S HN 0.641 nan 8.310 nan 0.000 0.465 151 Y N 2.334 122.558 120.300 -0.126 0.000 2.114 151 Y HA -0.124 4.426 4.550 0.000 0.000 0.282 151 Y C 2.393 178.218 175.900 -0.125 0.000 1.165 151 Y CA 1.634 59.662 58.100 -0.120 0.000 1.148 151 Y CB -1.005 37.380 38.460 -0.125 0.000 0.972 151 Y HN 0.318 nan 8.280 nan 0.000 0.504 152 A N -0.008 122.693 122.820 -0.199 0.000 1.972 152 A HA -0.176 4.144 4.320 0.000 0.000 0.219 152 A C 1.883 179.358 177.584 -0.182 0.000 1.169 152 A CA 1.909 53.814 52.037 -0.220 0.000 0.635 152 A CB -0.703 18.262 19.000 -0.059 0.000 0.810 152 A HN 0.601 nan 8.150 nan 0.000 0.446 153 D N 0.237 120.558 120.400 -0.132 0.000 2.149 153 D HA -0.088 4.552 4.640 0.000 0.000 0.201 153 D C 0.897 177.126 176.300 -0.119 0.000 0.972 153 D CA 1.130 55.078 54.000 -0.088 0.000 0.835 153 D CB -0.362 40.409 40.800 -0.047 0.000 0.966 153 D HN 0.379 nan 8.370 nan 0.000 0.476 154 D N 0.249 120.550 120.400 -0.164 0.000 2.347 154 D HA -0.023 4.617 4.640 0.000 0.000 0.215 154 D C 1.014 177.191 176.300 -0.205 0.000 0.976 154 D CA 0.436 54.343 54.000 -0.155 0.000 0.884 154 D CB -0.014 40.704 40.800 -0.137 0.000 0.915 154 D HN 0.201 nan 8.370 nan 0.000 0.526 155 N N -0.074 118.445 118.700 -0.302 0.000 2.187 155 N HA -0.003 4.737 4.740 0.000 0.000 0.212 155 N C -0.379 175.020 175.510 -0.184 0.000 1.152 155 N CA 0.043 52.915 53.050 -0.298 0.000 0.872 155 N CB 0.902 39.065 38.487 -0.540 0.000 1.025 155 N HN -0.223 nan 8.380 nan 0.000 0.514 156 S N 0.858 116.476 115.700 -0.138 0.000 3.614 156 S HA -0.156 4.314 4.470 0.000 0.000 0.360 156 S C 0.056 174.620 174.600 -0.060 0.000 1.023 156 S CA 0.458 58.611 58.200 -0.078 0.000 1.114 156 S CB -1.629 61.536 63.200 -0.058 0.000 0.907 156 S HN 0.324 nan 8.310 nan 0.000 0.470 157 L N 0.324 121.506 121.223 -0.068 0.000 2.334 157 L HA 0.607 4.947 4.340 0.000 0.000 0.275 157 L C 0.342 177.244 176.870 0.053 0.000 1.036 157 L CA -0.988 53.846 54.840 -0.009 0.000 0.807 157 L CB 0.787 42.841 42.059 -0.008 0.000 1.231 157 L HN 0.150 nan 8.230 nan 0.000 0.438 158 L N 2.777 124.044 121.223 0.074 0.000 2.283 158 L HA 0.314 4.655 4.340 0.000 0.000 0.287 158 L C -0.540 176.440 176.870 0.183 0.000 1.073 158 L CA 0.315 55.211 54.840 0.094 0.000 0.822 158 L CB 0.220 42.307 42.059 0.046 0.000 1.186 158 L HN 0.288 nan 8.230 nan 0.000 0.436 159 F N 6.364 126.332 119.950 0.029 0.000 2.425 159 F HA 0.772 5.299 4.527 0.000 0.000 0.331 159 F C -0.509 175.326 175.800 0.059 0.000 1.085 159 F CA -1.043 56.991 58.000 0.055 0.000 1.028 159 F CB 1.194 40.220 39.000 0.043 0.000 1.177 159 F HN 0.406 nan 8.300 nan 0.000 0.487 160 M N 4.274 123.407 119.600 -0.779 0.000 2.414 160 M HA 0.210 4.690 4.480 0.000 0.000 0.287 160 M C -1.277 174.572 176.300 -0.752 0.000 1.181 160 M CA -0.611 54.215 55.300 -0.790 0.000 0.933 160 M CB 2.751 35.175 32.600 -0.293 0.000 1.732 160 M HN 0.510 nan 8.290 nan 0.000 0.486 161 E N 2.109 121.998 120.200 -0.519 0.000 2.289 161 E HA 0.447 4.797 4.350 0.000 0.000 0.278 161 E C -0.520 175.987 176.600 -0.154 0.000 1.032 161 E CA -0.059 56.219 56.400 -0.204 0.000 0.854 161 E CB 1.508 31.196 29.700 -0.019 0.000 1.046 161 E HN 0.656 nan 8.360 nan 0.000 0.409 162 T N -0.919 113.560 114.554 -0.125 0.000 2.901 162 T HA 0.529 4.880 4.350 0.000 0.000 0.293 162 T C -0.440 174.207 174.700 -0.087 0.000 1.084 162 T CA -0.946 61.096 62.100 -0.097 0.000 1.008 162 T CB 1.893 70.712 68.868 -0.081 0.000 1.170 162 T HN 0.217 nan 8.240 nan 0.000 0.509 163 S N -0.573 115.075 115.700 -0.086 0.000 2.672 163 S HA 0.610 5.080 4.470 0.000 0.000 0.291 163 S C 1.017 175.542 174.600 -0.125 0.000 1.145 163 S CA -0.168 57.965 58.200 -0.111 0.000 1.013 163 S CB 0.932 64.047 63.200 -0.141 0.000 1.017 163 S HN 1.129 nan 8.310 nan 0.000 0.487 164 A N 4.880 127.642 122.820 -0.098 0.000 1.969 164 A HA 0.032 4.352 4.320 0.000 0.000 0.218 164 A C 1.958 179.288 177.584 -0.423 0.000 1.169 164 A CA 1.430 53.434 52.037 -0.055 0.000 0.635 164 A CB -0.410 18.711 19.000 0.203 0.000 0.810 164 A HN 0.817 nan 8.150 nan 0.000 0.445 165 K N -0.425 119.457 120.400 -0.864 0.000 2.025 165 K HA -0.129 4.191 4.320 0.000 0.000 0.207 165 K C 1.966 178.150 176.600 -0.694 0.000 1.049 165 K CA 1.891 57.253 56.287 -1.542 0.000 0.933 165 K CB -0.175 31.643 32.500 -1.137 0.000 0.714 165 K HN 0.594 nan 8.250 nan 0.000 0.438 166 T N -2.628 111.693 114.554 -0.389 0.000 3.060 166 T HA 0.044 4.394 4.350 0.000 0.000 0.249 166 T C 0.880 175.485 174.700 -0.159 0.000 1.079 166 T CA 0.729 62.693 62.100 -0.227 0.000 1.013 166 T CB 0.031 68.800 68.868 -0.165 0.000 0.975 166 T HN 0.367 nan 8.240 nan 0.000 0.518 167 S N 0.068 115.673 115.700 -0.158 0.000 2.857 167 S HA -0.249 4.222 4.470 0.000 0.000 0.268 167 S C 0.241 174.806 174.600 -0.059 0.000 1.297 167 S CA 0.676 58.825 58.200 -0.085 0.000 1.280 167 S CB -2.742 60.419 63.200 -0.064 0.000 1.562 167 S HN 0.872 nan 8.310 nan 0.000 0.661 168 M N 2.119 121.673 119.600 -0.077 0.000 2.269 168 M HA 0.202 4.683 4.480 0.000 0.000 0.350 168 M C 0.669 176.938 176.300 -0.051 0.000 1.429 168 M CA 1.279 56.541 55.300 -0.063 0.000 1.063 168 M CB -0.372 32.182 32.600 -0.077 0.000 1.841 168 M HN 0.440 nan 8.290 nan 0.000 0.455 169 N N 2.201 120.879 118.700 -0.036 0.000 2.828 169 N HA -0.174 4.567 4.740 0.000 0.000 0.248 169 N C 0.456 175.963 175.510 -0.005 0.000 1.044 169 N CA 0.987 54.018 53.050 -0.033 0.000 0.851 169 N CB -1.560 36.886 38.487 -0.069 0.000 1.136 169 N HN 0.572 nan 8.380 nan 0.000 0.572 170 V N 0.326 120.255 119.914 0.025 0.000 2.273 170 V HA -0.118 4.002 4.120 0.000 0.000 0.242 170 V C 1.876 178.059 176.094 0.149 0.000 1.035 170 V CA 2.081 64.435 62.300 0.089 0.000 1.013 170 V CB -0.301 31.572 31.823 0.083 0.000 0.652 170 V HN 0.287 nan 8.190 nan 0.000 0.452 171 N N 0.162 118.942 118.700 0.133 0.000 2.381 171 N HA -0.124 4.616 4.740 0.000 0.000 0.182 171 N C 1.692 177.272 175.510 0.118 0.000 1.025 171 N CA 0.822 53.977 53.050 0.175 0.000 0.888 171 N CB -0.186 38.405 38.487 0.174 0.000 0.965 171 N HN 0.541 nan 8.380 nan 0.000 0.438 172 E N 0.264 120.506 120.200 0.071 0.000 2.152 172 E HA 0.022 4.373 4.350 0.000 0.000 0.192 172 E C 1.726 178.343 176.600 0.027 0.000 0.983 172 E CA 0.372 56.799 56.400 0.046 0.000 0.818 172 E CB 0.046 29.755 29.700 0.015 0.000 0.758 172 E HN 0.363 nan 8.360 nan 0.000 0.467 173 I N -0.540 120.029 120.570 -0.001 0.000 2.480 173 I HA -0.153 4.018 4.170 0.000 0.000 0.251 173 I C 1.198 177.243 176.117 -0.121 0.000 1.124 173 I CA 0.686 61.942 61.300 -0.074 0.000 1.444 173 I CB 0.133 38.050 38.000 -0.140 0.000 1.098 173 I HN 0.047 nan 8.210 nan 0.000 0.428 174 F N 0.178 119.968 119.950 -0.266 0.000 2.146 174 F HA -0.223 4.304 4.527 0.000 0.000 0.298 174 F C 2.412 178.214 175.800 0.004 0.000 1.096 174 F CA 1.288 59.066 58.000 -0.370 0.000 1.275 174 F CB -0.380 37.805 39.000 -1.359 0.000 1.008 174 F HN 0.033 nan 8.300 nan 0.000 0.480 175 M N -0.396 119.330 119.600 0.211 0.000 2.229 175 M HA -0.071 4.409 4.480 0.000 0.000 0.264 175 M C 2.473 178.871 176.300 0.162 0.000 1.063 175 M CA 1.406 56.862 55.300 0.260 0.000 1.114 175 M CB -1.748 30.969 32.600 0.196 0.000 1.387 175 M HN 0.171 nan 8.290 nan 0.000 0.420 176 A N 0.486 123.361 122.820 0.093 0.000 1.898 176 A HA -0.099 4.221 4.320 0.000 0.000 0.216 176 A C 2.273 179.881 177.584 0.040 0.000 1.181 176 A CA 1.115 53.181 52.037 0.048 0.000 0.620 176 A CB -0.763 18.249 19.000 0.020 0.000 0.819 176 A HN 0.409 nan 8.150 nan 0.000 0.442 177 I N -0.021 120.581 120.570 0.052 0.000 2.087 177 I HA -0.378 3.792 4.170 0.000 0.000 0.240 177 I C 2.997 179.118 176.117 0.006 0.000 1.054 177 I CA 1.447 62.782 61.300 0.059 0.000 1.311 177 I CB -0.395 37.683 38.000 0.130 0.000 1.024 177 I HN 0.369 nan 8.210 nan 0.000 0.402 178 A N 0.156 123.016 122.820 0.067 0.000 1.978 178 A HA -0.254 4.066 4.320 0.000 0.000 0.220 178 A C 2.301 179.797 177.584 -0.147 0.000 1.170 178 A CA 1.772 53.707 52.037 -0.170 0.000 0.636 178 A CB -0.513 18.484 19.000 -0.005 0.000 0.810 178 A HN 0.367 nan 8.150 nan 0.000 0.448 179 K N -0.852 119.526 120.400 -0.037 0.000 2.211 179 K HA -0.069 4.252 4.320 0.000 0.000 0.203 179 K C 1.971 178.538 176.600 -0.055 0.000 1.050 179 K CA 1.358 57.624 56.287 -0.036 0.000 0.945 179 K CB -0.048 32.453 32.500 0.003 0.000 0.732 179 K HN 0.458 nan 8.250 nan 0.000 0.451 180 K N 0.749 121.114 120.400 -0.059 0.000 2.426 180 K HA 0.090 4.410 4.320 0.000 0.000 0.193 180 K C -0.036 176.516 176.600 -0.080 0.000 1.028 180 K CA -0.075 56.181 56.287 -0.052 0.000 1.047 180 K CB 0.264 32.747 32.500 -0.028 0.000 0.821 180 K HN 0.004 nan 8.250 nan 0.000 0.513 181 L N 3.538 124.675 121.223 -0.144 0.000 2.426 181 L HA 0.143 4.483 4.340 0.000 0.000 0.271 181 L C -1.420 175.374 176.870 -0.127 0.000 1.169 181 L CA -1.660 53.075 54.840 -0.177 0.000 0.836 181 L CB 0.013 41.853 42.059 -0.364 0.000 1.112 181 L HN 0.209 nan 8.230 nan 0.000 0.465 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.064 63.100 -0.061 0.000 0.800 182 P CB 0.000 31.676 31.700 -0.039 0.000 0.726