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 3dww_1_B DATA FIRST_RESID 11 DATA SEQUENCE PALPAFLLCS TLLVIKMYVV AIITGQVRLR KKAFANPEDA LRHGGPQYCR DATA SEQUENCE SDPDVERCLR AHRNDMETIY PFLFLGFVYS FLGPNPFVAW MHFLVFLVGR DATA SEQUENCE VAHTVAYLGK LRAPIRSVTY TLAQLPCASM ALQILWEAAR HL 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.356 177.300 0.093 0.000 1.155 11 P CA 0.000 63.150 63.100 0.084 0.000 0.800 11 P CB 0.000 31.734 31.700 0.056 0.000 0.726 12 A N 0.446 123.323 122.820 0.095 0.000 1.881 12 A HA 0.263 4.582 4.320 -0.001 0.000 0.210 12 A C 2.066 179.775 177.584 0.209 0.000 1.239 12 A CA 1.187 53.309 52.037 0.142 0.000 0.629 12 A CB -0.859 18.210 19.000 0.115 0.000 0.906 12 A HN 0.079 nan 8.150 nan 0.000 0.460 13 L N 0.294 121.609 121.223 0.153 0.000 2.313 13 L HA 0.015 4.355 4.340 -0.001 0.000 0.214 13 L C -0.710 176.221 176.870 0.102 0.000 1.119 13 L CA 0.675 55.607 54.840 0.153 0.000 0.809 13 L CB -0.884 41.249 42.059 0.123 0.000 0.933 13 L HN 0.311 nan 8.230 nan 0.000 0.449 14 P HA -0.086 nan 4.420 nan 0.000 0.222 14 P C 1.396 178.675 177.300 -0.034 0.000 1.153 14 P CA 1.462 64.616 63.100 0.091 0.000 0.798 14 P CB 0.264 32.063 31.700 0.165 0.000 0.796 15 A N -0.071 122.640 122.820 -0.182 0.000 1.854 15 A HA -0.063 4.256 4.320 -0.001 0.000 0.214 15 A C 1.868 178.767 177.584 -1.142 0.000 1.192 15 A CA 1.016 52.537 52.037 -0.860 0.000 0.611 15 A CB -1.688 16.886 19.000 -0.709 0.000 0.832 15 A HN 0.075 nan 8.150 nan 0.000 0.442 16 F N 0.007 119.681 119.950 -0.460 0.000 2.699 16 F HA 0.068 4.595 4.527 -0.001 0.000 0.298 16 F C 1.771 177.405 175.800 -0.276 0.000 1.154 16 F CA 0.224 58.023 58.000 -0.335 0.000 1.457 16 F CB -0.411 38.529 39.000 -0.100 0.000 1.106 16 F HN 0.170 nan 8.300 nan 0.000 0.585 17 L N -0.203 120.925 121.223 -0.157 0.000 1.932 17 L HA -0.229 4.110 4.340 -0.001 0.000 0.217 17 L C 2.044 178.830 176.870 -0.141 0.000 1.077 17 L CA 1.580 56.374 54.840 -0.077 0.000 0.765 17 L CB -0.443 41.599 42.059 -0.029 0.000 0.888 17 L HN 0.106 nan 8.230 nan 0.000 0.433 18 L N -0.562 120.496 121.223 -0.275 0.000 2.675 18 L HA -0.161 4.179 4.340 -0.001 0.000 0.238 18 L C 1.897 178.642 176.870 -0.209 0.000 1.155 18 L CA -0.152 54.582 54.840 -0.177 0.000 0.881 18 L CB -0.259 41.766 42.059 -0.057 0.000 1.008 18 L HN 0.514 nan 8.230 nan 0.000 0.443 19 C N -1.984 117.138 119.300 -0.297 0.000 2.594 19 C HA -0.003 4.457 4.460 -0.001 0.000 0.265 19 C C 2.811 177.909 174.990 0.180 0.000 1.351 19 C CA 0.442 59.427 59.018 -0.055 0.000 1.744 19 C CB -0.998 26.736 27.740 -0.009 0.000 1.890 19 C HN 0.674 nan 8.230 nan 0.000 0.551 20 S N 2.037 117.808 115.700 0.119 0.000 2.345 20 S HA -0.143 4.326 4.470 -0.001 0.000 0.219 20 S C 1.644 176.294 174.600 0.085 0.000 1.031 20 S CA 2.001 60.275 58.200 0.123 0.000 0.984 20 S CB -1.213 62.041 63.200 0.091 0.000 0.874 20 S HN 0.601 nan 8.310 nan 0.000 0.451 21 T N 3.473 118.058 114.554 0.053 0.000 2.867 21 T HA 0.165 4.514 4.350 -0.001 0.000 0.268 21 T C 1.808 176.538 174.700 0.049 0.000 1.057 21 T CA 1.027 63.154 62.100 0.046 0.000 1.136 21 T CB -0.592 68.297 68.868 0.035 0.000 0.874 21 T HN 0.251 nan 8.240 nan 0.000 0.466 22 L N 0.049 121.300 121.223 0.047 0.000 2.083 22 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 22 L C 1.939 178.833 176.870 0.041 0.000 1.083 22 L CA 1.272 56.139 54.840 0.045 0.000 0.752 22 L CB -0.551 41.537 42.059 0.048 0.000 0.899 22 L HN 0.286 nan 8.230 nan 0.000 0.433 23 L N -1.459 119.800 121.223 0.061 0.000 2.728 23 L HA 0.070 4.410 4.340 -0.001 0.000 0.238 23 L C 1.746 178.669 176.870 0.089 0.000 1.143 23 L CA -0.332 54.546 54.840 0.063 0.000 0.937 23 L CB 0.633 42.740 42.059 0.080 0.000 1.225 23 L HN -0.061 nan 8.230 nan 0.000 0.507 24 V N -0.663 119.303 119.914 0.086 0.000 2.825 24 V HA -0.050 4.070 4.120 -0.001 0.000 0.246 24 V C 2.067 178.222 176.094 0.102 0.000 1.068 24 V CA 1.113 63.475 62.300 0.104 0.000 1.088 24 V CB 0.065 31.934 31.823 0.076 0.000 0.733 24 V HN 0.328 nan 8.190 nan 0.000 0.468 25 I N 0.155 120.764 120.570 0.065 0.000 2.500 25 I HA -0.091 4.079 4.170 -0.001 0.000 0.252 25 I C 2.429 178.560 176.117 0.024 0.000 1.142 25 I CA 1.184 62.510 61.300 0.043 0.000 1.451 25 I CB -0.167 37.853 38.000 0.034 0.000 1.093 25 I HN 0.223 nan 8.210 nan 0.000 0.430 26 K N 0.962 121.378 120.400 0.027 0.000 2.141 26 K HA 0.118 4.438 4.320 -0.001 0.000 0.202 26 K C 2.064 178.657 176.600 -0.011 0.000 1.045 26 K CA 1.177 57.466 56.287 0.002 0.000 0.971 26 K CB 0.011 32.511 32.500 0.000 0.000 0.795 26 K HN 0.010 nan 8.250 nan 0.000 0.459 27 M N -1.109 118.510 119.600 0.032 0.000 2.134 27 M HA -0.040 4.440 4.480 -0.001 0.000 0.262 27 M C 1.338 177.663 176.300 0.042 0.000 1.076 27 M CA 1.538 56.866 55.300 0.048 0.000 1.143 27 M CB -0.141 32.533 32.600 0.123 0.000 1.346 27 M HN 0.107 nan 8.290 nan 0.000 0.421 28 Y N -0.764 119.525 120.300 -0.019 0.000 2.458 28 Y HA 0.092 4.642 4.550 -0.001 0.000 0.254 28 Y C 2.005 177.896 175.900 -0.016 0.000 1.120 28 Y CA 0.168 58.259 58.100 -0.015 0.000 1.282 28 Y CB 0.307 38.769 38.460 0.003 0.000 1.109 28 Y HN -0.139 nan 8.280 nan 0.000 0.526 29 V N -1.273 118.669 119.914 0.046 0.000 2.407 29 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 29 V C 2.032 178.087 176.094 -0.065 0.000 1.041 29 V CA 1.628 63.930 62.300 0.004 0.000 1.040 29 V CB -0.444 31.390 31.823 0.019 0.000 0.671 29 V HN 0.158 nan 8.190 nan 0.000 0.455 30 V N 0.610 120.468 119.914 -0.092 0.000 2.287 30 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 30 V C 2.725 178.690 176.094 -0.215 0.000 1.053 30 V CA 2.158 64.379 62.300 -0.131 0.000 1.027 30 V CB -1.384 30.361 31.823 -0.131 0.000 0.646 30 V HN 0.551 nan 8.190 nan 0.000 0.447 31 A N -0.061 122.554 122.820 -0.342 0.000 1.908 31 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 31 A C 2.229 179.627 177.584 -0.309 0.000 1.181 31 A CA 2.073 53.832 52.037 -0.463 0.000 0.627 31 A CB -0.599 17.963 19.000 -0.730 0.000 0.818 31 A HN 0.499 nan 8.150 nan 0.000 0.445 32 I N -0.494 119.911 120.570 -0.275 0.000 2.127 32 I HA -0.300 3.869 4.170 -0.001 0.000 0.241 32 I C 2.408 178.482 176.117 -0.072 0.000 1.075 32 I CA 1.646 62.873 61.300 -0.122 0.000 1.334 32 I CB -0.367 37.618 38.000 -0.025 0.000 1.040 32 I HN 0.337 nan 8.210 nan 0.000 0.405 33 I N 0.553 121.081 120.570 -0.068 0.000 2.113 33 I HA -0.315 3.854 4.170 -0.001 0.000 0.238 33 I C 2.716 178.807 176.117 -0.043 0.000 1.070 33 I CA 2.167 63.441 61.300 -0.044 0.000 1.332 33 I CB -0.656 37.321 38.000 -0.037 0.000 1.044 33 I HN 0.383 nan 8.210 nan 0.000 0.402 34 T N -1.076 113.439 114.554 -0.065 0.000 2.849 34 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 34 T C 1.856 176.551 174.700 -0.008 0.000 1.066 34 T CA 1.040 63.116 62.100 -0.039 0.000 1.130 34 T CB -1.167 67.662 68.868 -0.065 0.000 0.864 34 T HN 0.476 nan 8.240 nan 0.000 0.481 35 G N 1.384 110.167 108.800 -0.028 0.000 2.575 35 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.215 35 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.215 35 G C 1.640 176.531 174.900 -0.016 0.000 1.262 35 G CA 0.549 45.638 45.100 -0.017 0.000 0.807 35 G HN 0.366 nan 8.290 nan 0.000 0.567 36 Q N 0.090 119.879 119.800 -0.017 0.000 2.096 36 Q HA -0.105 4.234 4.340 -0.001 0.000 0.208 36 Q C 2.900 178.898 176.000 -0.003 0.000 0.993 36 Q CA 1.356 57.154 55.803 -0.008 0.000 0.862 36 Q CB -0.979 27.755 28.738 -0.006 0.000 0.915 36 Q HN 0.390 nan 8.270 nan 0.000 0.416 37 V N 0.754 120.667 119.914 -0.002 0.000 2.649 37 V HA -0.113 4.006 4.120 -0.001 0.000 0.248 37 V C 2.445 178.547 176.094 0.014 0.000 1.054 37 V CA 1.207 63.510 62.300 0.004 0.000 1.073 37 V CB -0.504 31.321 31.823 0.002 0.000 0.699 37 V HN 0.303 nan 8.190 nan 0.000 0.463 38 R N 0.061 120.570 120.500 0.016 0.000 2.081 38 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 38 R C 2.161 178.485 176.300 0.040 0.000 1.131 38 R CA 1.700 57.822 56.100 0.036 0.000 0.960 38 R CB -0.176 30.145 30.300 0.035 0.000 0.856 38 R HN 0.431 nan 8.270 nan 0.000 0.436 39 L N 0.018 121.246 121.223 0.009 0.000 2.375 39 L HA 0.049 4.389 4.340 -0.001 0.000 0.215 39 L C 2.808 179.683 176.870 0.008 0.000 1.108 39 L CA 0.299 55.136 54.840 -0.006 0.000 0.830 39 L CB -0.194 41.845 42.059 -0.034 0.000 0.959 39 L HN 0.163 nan 8.230 nan 0.000 0.457 40 R N 1.108 121.614 120.500 0.011 0.000 2.062 40 R HA -0.122 4.218 4.340 -0.001 0.000 0.231 40 R C 1.042 177.354 176.300 0.019 0.000 1.136 40 R CA 1.219 57.325 56.100 0.011 0.000 0.948 40 R CB 0.049 30.354 30.300 0.008 0.000 0.845 40 R HN 0.257 nan 8.270 nan 0.000 0.430 41 K N 1.498 121.912 120.400 0.024 0.000 2.790 41 K HA 0.028 4.347 4.320 -0.001 0.000 0.229 41 K C -0.001 176.630 176.600 0.051 0.000 1.040 41 K CA -0.128 56.175 56.287 0.027 0.000 1.211 41 K CB 0.122 32.633 32.500 0.018 0.000 1.002 41 K HN -0.149 nan 8.250 nan 0.000 0.479 42 K N 2.218 122.658 120.400 0.066 0.000 2.364 42 K HA -0.142 4.177 4.320 -0.001 0.000 0.265 42 K C 0.154 176.847 176.600 0.155 0.000 1.189 42 K CA 0.197 56.561 56.287 0.129 0.000 1.224 42 K CB -0.091 32.465 32.500 0.092 0.000 0.813 42 K HN 0.371 nan 8.250 nan 0.000 0.490 43 A N 5.776 128.715 122.820 0.198 0.000 3.105 43 A HA 0.301 4.621 4.320 -0.001 0.000 0.272 43 A C -0.717 176.823 177.584 -0.073 0.000 1.466 43 A CA -0.411 51.650 52.037 0.039 0.000 1.101 43 A CB -0.570 18.393 19.000 -0.062 0.000 1.065 43 A HN 0.549 nan 8.150 nan 0.000 0.643 44 F N -1.444 118.493 119.950 -0.022 0.000 2.782 44 F HA 0.655 5.181 4.527 -0.001 0.000 0.366 44 F C 1.069 176.860 175.800 -0.015 0.000 1.171 44 F CA -0.580 57.408 58.000 -0.020 0.000 1.064 44 F CB 0.865 39.849 39.000 -0.027 0.000 1.449 44 F HN 0.341 nan 8.300 nan 0.000 0.520 45 A N 1.089 124.022 122.820 0.188 0.000 2.876 45 A HA -0.260 4.060 4.320 -0.001 0.000 0.287 45 A C -0.586 177.022 177.584 0.040 0.000 1.455 45 A CA 0.447 52.537 52.037 0.088 0.000 0.744 45 A CB -2.883 16.156 19.000 0.065 0.000 1.041 45 A HN 0.777 nan 8.150 nan 0.000 0.500 46 N N 0.628 119.342 118.700 0.022 0.000 2.503 46 N HA 0.487 5.227 4.740 -0.001 0.000 0.267 46 N C -2.079 173.435 175.510 0.007 0.000 1.214 46 N CA -1.249 51.788 53.050 -0.023 0.000 0.959 46 N CB 0.295 38.737 38.487 -0.076 0.000 1.142 46 N HN 0.125 nan 8.380 nan 0.000 0.455 47 P HA -0.304 nan 4.420 nan 0.000 0.020 47 P C -0.819 176.489 177.300 0.012 0.000 0.609 47 P CA 1.157 64.256 63.100 -0.001 0.000 1.026 47 P CB -0.844 30.852 31.700 -0.007 0.000 1.886 48 E N -0.865 119.346 120.200 0.018 0.000 2.613 48 E HA -0.245 4.104 4.350 -0.001 0.000 0.161 48 E C -0.604 176.019 176.600 0.039 0.000 1.664 48 E CA 0.397 56.812 56.400 0.025 0.000 0.661 48 E CB -0.946 28.764 29.700 0.017 0.000 1.098 48 E HN 0.285 nan 8.360 nan 0.000 0.364 49 D N 0.599 121.033 120.400 0.056 0.000 2.646 49 D HA 0.581 5.221 4.640 -0.001 0.000 0.245 49 D C -0.663 175.685 176.300 0.080 0.000 1.099 49 D CA 0.254 54.309 54.000 0.091 0.000 0.849 49 D CB 1.503 42.382 40.800 0.133 0.000 1.448 49 D HN 0.392 nan 8.370 nan 0.000 0.489 50 A N 3.817 126.687 122.820 0.084 0.000 2.488 50 A HA 0.242 4.562 4.320 -0.001 0.000 0.249 50 A C 0.165 177.768 177.584 0.031 0.000 1.083 50 A CA -0.387 51.684 52.037 0.057 0.000 0.768 50 A CB 0.151 19.186 19.000 0.058 0.000 1.017 50 A HN 0.681 nan 8.150 nan 0.000 0.496 51 L N 4.732 125.950 121.223 -0.007 0.000 2.530 51 L HA 0.248 4.588 4.340 -0.001 0.000 0.273 51 L C 0.276 177.028 176.870 -0.196 0.000 1.141 51 L CA 0.929 55.737 54.840 -0.054 0.000 0.905 51 L CB -0.792 41.267 42.059 -0.000 0.000 1.202 51 L HN 1.011 nan 8.230 nan 0.000 0.473 52 R N 3.549 123.723 120.500 -0.543 0.000 3.380 52 R HA 0.523 4.863 4.340 -0.001 0.000 0.260 52 R C -0.801 175.012 176.300 -0.811 0.000 1.074 52 R CA -1.068 54.651 56.100 -0.636 0.000 0.924 52 R CB 0.823 30.825 30.300 -0.496 0.000 1.514 52 R HN 0.702 nan 8.270 nan 0.000 0.417 53 H N -0.810 118.306 119.070 0.076 0.000 1.468 53 H HA -0.129 4.427 4.556 -0.001 0.000 0.090 53 H C 0.332 175.687 175.328 0.046 0.000 1.000 53 H CA 0.545 56.619 56.048 0.043 0.000 1.897 53 H CB -1.509 28.261 29.762 0.013 0.000 2.256 53 H HN 1.157 nan 8.280 nan 0.000 0.959 54 G N -1.069 107.809 108.800 0.131 0.000 3.715 54 G HA2 0.482 4.441 3.960 -0.001 0.000 0.228 54 G HA3 0.482 4.441 3.960 -0.001 0.000 0.228 54 G C 0.216 175.123 174.900 0.011 0.000 1.825 54 G CA 0.347 45.464 45.100 0.028 0.000 1.134 54 G HN 1.293 nan 8.290 nan 0.000 0.556 55 G N 0.846 109.652 108.800 0.010 0.000 5.102 55 G HA2 0.632 4.591 3.960 -0.001 0.000 0.212 55 G HA3 0.632 4.591 3.960 -0.001 0.000 0.212 55 G C -0.869 174.029 174.900 -0.003 0.000 0.832 55 G CA 0.208 45.311 45.100 0.004 0.000 0.718 55 G HN 0.323 nan 8.290 nan 0.000 0.506 56 P HA 0.226 nan 4.420 nan 0.000 0.194 56 P C 0.248 177.549 177.300 0.000 0.000 1.065 56 P CA 0.121 63.211 63.100 -0.016 0.000 0.924 56 P CB 0.499 32.176 31.700 -0.038 0.000 0.748 57 Q N -0.035 119.742 119.800 -0.038 0.000 2.296 57 Q HA 0.147 4.486 4.340 -0.001 0.000 0.257 57 Q C 0.827 176.791 176.000 -0.061 0.000 0.942 57 Q CA -0.423 55.348 55.803 -0.052 0.000 0.939 57 Q CB 0.948 29.601 28.738 -0.141 0.000 1.198 57 Q HN 0.333 nan 8.270 nan 0.000 0.429 58 Y N 0.125 120.403 120.300 -0.036 0.000 2.207 58 Y HA -0.227 4.323 4.550 -0.001 0.000 0.287 58 Y C 1.742 177.624 175.900 -0.029 0.000 1.156 58 Y CA 0.985 59.067 58.100 -0.029 0.000 1.182 58 Y CB -0.499 37.949 38.460 -0.021 0.000 0.979 58 Y HN 0.556 nan 8.280 nan 0.000 0.521 59 C N 1.318 120.095 119.300 -0.873 0.000 2.419 59 C HA -0.093 4.366 4.460 -0.001 0.000 0.283 59 C C 2.921 177.751 174.990 -0.266 0.000 1.373 59 C CA 1.439 60.110 59.018 -0.578 0.000 1.781 59 C CB -1.323 26.043 27.740 -0.624 0.000 1.886 59 C HN 0.689 nan 8.230 nan 0.000 0.520 60 R N 0.384 120.749 120.500 -0.226 0.000 2.056 60 R HA -0.019 4.321 4.340 -0.001 0.000 0.215 60 R C 2.285 178.504 176.300 -0.135 0.000 1.205 60 R CA 2.037 58.028 56.100 -0.182 0.000 1.020 60 R CB -0.475 29.690 30.300 -0.225 0.000 0.911 60 R HN 0.551 nan 8.270 nan 0.000 0.451 61 S N -0.346 115.288 115.700 -0.110 0.000 2.877 61 S HA 0.035 4.504 4.470 -0.001 0.000 0.230 61 S C 1.301 175.895 174.600 -0.010 0.000 0.999 61 S CA 0.536 58.698 58.200 -0.063 0.000 0.866 61 S CB -0.240 62.911 63.200 -0.082 0.000 0.819 61 S HN 0.250 nan 8.310 nan 0.000 0.607 62 D N 3.841 124.247 120.400 0.009 0.000 2.600 62 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 62 D C -0.678 175.634 176.300 0.020 0.000 1.040 62 D CA 2.841 56.859 54.000 0.030 0.000 0.871 62 D CB -1.020 39.822 40.800 0.070 0.000 0.973 62 D HN 0.478 nan 8.370 nan 0.000 0.470 63 P HA -0.164 nan 4.420 nan 0.000 0.212 63 P C 1.199 178.503 177.300 0.006 0.000 1.180 63 P CA 1.487 64.596 63.100 0.015 0.000 0.906 63 P CB -0.104 31.611 31.700 0.025 0.000 0.782 64 D N -0.013 120.397 120.400 0.017 0.000 2.156 64 D HA -0.153 4.487 4.640 -0.001 0.000 0.190 64 D C 2.121 178.444 176.300 0.039 0.000 0.998 64 D CA 1.533 55.555 54.000 0.036 0.000 0.842 64 D CB -0.559 40.278 40.800 0.062 0.000 0.974 64 D HN -0.174 nan 8.370 nan 0.000 0.447 65 V N 1.194 121.134 119.914 0.043 0.000 2.317 65 V HA -0.257 3.862 4.120 -0.001 0.000 0.251 65 V C 2.497 178.592 176.094 0.001 0.000 1.065 65 V CA 2.299 64.622 62.300 0.038 0.000 1.049 65 V CB -0.533 31.311 31.823 0.035 0.000 0.651 65 V HN 0.327 nan 8.190 nan 0.000 0.450 66 E N -0.157 120.030 120.200 -0.022 0.000 1.996 66 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 66 E C 2.449 179.006 176.600 -0.072 0.000 1.002 66 E CA 1.387 57.742 56.400 -0.075 0.000 0.840 66 E CB -0.177 29.468 29.700 -0.091 0.000 0.786 66 E HN 0.434 nan 8.360 nan 0.000 0.469 67 R N -0.312 120.158 120.500 -0.049 0.000 2.224 67 R HA -0.277 4.062 4.340 -0.001 0.000 0.255 67 R C 2.569 178.863 176.300 -0.009 0.000 1.130 67 R CA 2.304 58.384 56.100 -0.034 0.000 0.957 67 R CB -0.838 29.457 30.300 -0.009 0.000 0.907 67 R HN 0.383 nan 8.270 nan 0.000 0.446 68 C N -0.134 119.186 119.300 0.033 0.000 2.476 68 C HA 0.006 4.466 4.460 -0.001 0.000 0.278 68 C C 2.601 177.715 174.990 0.207 0.000 1.274 68 C CA 0.365 59.449 59.018 0.109 0.000 1.713 68 C CB -0.692 27.114 27.740 0.110 0.000 2.039 68 C HN 0.452 nan 8.230 nan 0.000 0.484 69 L N 0.065 121.342 121.223 0.091 0.000 2.240 69 L HA -0.048 4.291 4.340 -0.001 0.000 0.211 69 L C 2.783 179.674 176.870 0.036 0.000 1.106 69 L CA 0.732 55.615 54.840 0.072 0.000 0.793 69 L CB -0.517 41.544 42.059 0.003 0.000 0.927 69 L HN 0.283 nan 8.230 nan 0.000 0.446 70 R N 0.308 120.780 120.500 -0.046 0.000 2.097 70 R HA -0.183 4.157 4.340 -0.001 0.000 0.236 70 R C 2.269 178.552 176.300 -0.027 0.000 1.135 70 R CA 1.761 57.787 56.100 -0.123 0.000 0.934 70 R CB -1.119 29.061 30.300 -0.201 0.000 0.846 70 R HN 0.355 nan 8.270 nan 0.000 0.431 71 A N 0.643 123.451 122.820 -0.021 0.000 1.841 71 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 71 A C 2.034 179.582 177.584 -0.061 0.000 1.199 71 A CA 1.988 53.988 52.037 -0.062 0.000 0.621 71 A CB -1.040 17.872 19.000 -0.147 0.000 0.835 71 A HN 0.486 nan 8.150 nan 0.000 0.445 72 H N -0.528 118.527 119.070 -0.026 0.000 2.289 72 H HA -0.152 4.403 4.556 -0.001 0.000 0.294 72 H C 2.274 177.608 175.328 0.009 0.000 1.095 72 H CA 2.186 58.224 56.048 -0.017 0.000 1.256 72 H CB -0.190 29.561 29.762 -0.017 0.000 1.359 72 H HN 0.438 nan 8.280 nan 0.000 0.487 73 R N 0.161 120.751 120.500 0.150 0.000 2.139 73 R HA -0.141 4.199 4.340 -0.001 0.000 0.243 73 R C 1.600 177.968 176.300 0.114 0.000 1.145 73 R CA 1.437 57.607 56.100 0.117 0.000 0.976 73 R CB -0.084 30.272 30.300 0.095 0.000 0.866 73 R HN 0.434 nan 8.270 nan 0.000 0.449 74 N N 0.116 118.881 118.700 0.108 0.000 2.336 74 N HA -0.069 4.670 4.740 -0.001 0.000 0.177 74 N C 1.033 176.565 175.510 0.037 0.000 1.018 74 N CA 0.940 54.063 53.050 0.122 0.000 0.878 74 N CB -0.036 38.572 38.487 0.202 0.000 0.997 74 N HN 0.125 nan 8.380 nan 0.000 0.433 75 D N 0.795 121.198 120.400 0.005 0.000 2.144 75 D HA -0.033 4.607 4.640 -0.001 0.000 0.200 75 D C 1.974 178.229 176.300 -0.074 0.000 0.978 75 D CA 0.782 54.760 54.000 -0.037 0.000 0.833 75 D CB -0.030 40.727 40.800 -0.073 0.000 0.961 75 D HN 0.297 nan 8.370 nan 0.000 0.470 76 M N 0.223 119.779 119.600 -0.074 0.000 2.081 76 M HA -0.082 4.398 4.480 -0.001 0.000 0.261 76 M C 2.246 178.316 176.300 -0.383 0.000 1.075 76 M CA 1.233 56.385 55.300 -0.247 0.000 1.133 76 M CB -0.318 32.254 32.600 -0.046 0.000 1.330 76 M HN -0.136 nan 8.290 nan 0.000 0.414 77 E N -0.009 120.152 120.200 -0.066 0.000 2.033 77 E HA -0.190 4.159 4.350 -0.001 0.000 0.199 77 E C 1.946 178.588 176.600 0.070 0.000 1.011 77 E CA 1.962 58.408 56.400 0.077 0.000 0.815 77 E CB -0.005 29.748 29.700 0.088 0.000 0.755 77 E HN 0.340 nan 8.360 nan 0.000 0.451 78 T N 0.697 115.258 114.554 0.012 0.000 2.915 78 T HA -0.059 4.290 4.350 -0.001 0.000 0.269 78 T C 1.669 176.538 174.700 0.282 0.000 1.071 78 T CA 0.290 62.437 62.100 0.079 0.000 1.132 78 T CB -0.039 68.782 68.868 -0.078 0.000 0.878 78 T HN 0.106 nan 8.240 nan 0.000 0.479 79 I N 0.504 121.114 120.570 0.067 0.000 2.099 79 I HA -0.195 3.975 4.170 -0.001 0.000 0.239 79 I C 1.979 178.201 176.117 0.175 0.000 1.066 79 I CA 1.811 63.149 61.300 0.064 0.000 1.324 79 I CB -0.897 37.027 38.000 -0.127 0.000 1.037 79 I HN 0.401 nan 8.210 nan 0.000 0.401 80 Y N 1.346 121.770 120.300 0.207 0.000 2.030 80 Y HA -0.208 4.341 4.550 -0.001 0.000 0.272 80 Y C -0.391 175.597 175.900 0.147 0.000 1.185 80 Y CA 1.539 59.738 58.100 0.165 0.000 1.120 80 Y CB -2.141 36.371 38.460 0.087 0.000 0.955 80 Y HN 0.290 nan 8.280 nan 0.000 0.495 81 P HA -0.066 nan 4.420 nan 0.000 0.249 81 P C 0.825 178.190 177.300 0.108 0.000 1.229 81 P CA 1.008 64.158 63.100 0.084 0.000 0.788 81 P CB -0.300 31.458 31.700 0.097 0.000 1.072 82 F N 0.699 120.630 119.950 -0.031 0.000 2.317 82 F HA 0.104 4.631 4.527 -0.001 0.000 0.290 82 F C 1.982 177.699 175.800 -0.139 0.000 1.075 82 F CA 0.711 58.423 58.000 -0.480 0.000 1.380 82 F CB -0.319 38.334 39.000 -0.578 0.000 1.093 82 F HN -0.327 nan 8.300 nan 0.000 0.524 83 L N -0.660 120.773 121.223 0.349 0.000 2.013 83 L HA -0.088 4.252 4.340 -0.001 0.000 0.204 83 L C 2.419 179.698 176.870 0.681 0.000 1.081 83 L CA 1.558 56.779 54.840 0.635 0.000 0.751 83 L CB -1.561 40.832 42.059 0.556 0.000 0.901 83 L HN 0.230 nan 8.230 nan 0.000 0.440 84 F N 1.325 121.454 119.950 0.298 0.000 2.032 84 F HA -0.348 4.179 4.527 -0.001 0.000 0.297 84 F C 2.441 178.292 175.800 0.086 0.000 1.125 84 F CA 1.749 59.867 58.000 0.196 0.000 1.202 84 F CB -0.252 38.837 39.000 0.148 0.000 0.958 84 F HN -0.090 nan 8.300 nan 0.000 0.491 85 L N 0.634 122.352 121.223 0.825 0.000 1.990 85 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 85 L C 2.933 179.747 176.870 -0.094 0.000 1.072 85 L CA 1.598 56.637 54.840 0.330 0.000 0.755 85 L CB -1.716 40.299 42.059 -0.073 0.000 0.889 85 L HN 0.501 nan 8.230 nan 0.000 0.432 86 G N -0.368 108.223 108.800 -0.348 0.000 2.446 86 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 86 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 86 G C 1.348 176.111 174.900 -0.228 0.000 1.168 86 G CA 0.788 45.613 45.100 -0.459 0.000 0.771 86 G HN 0.258 nan 8.290 nan 0.000 0.551 87 F N 0.524 120.437 119.950 -0.062 0.000 2.293 87 F HA 0.035 4.562 4.527 -0.001 0.000 0.297 87 F C 2.734 178.462 175.800 -0.119 0.000 1.089 87 F CA 0.418 58.303 58.000 -0.191 0.000 1.377 87 F CB -0.245 38.732 39.000 -0.037 0.000 1.051 87 F HN -0.037 nan 8.300 nan 0.000 0.511 88 V N -0.553 119.404 119.914 0.071 0.000 2.688 88 V HA -0.323 3.797 4.120 -0.001 0.000 0.256 88 V C 1.668 177.799 176.094 0.062 0.000 1.084 88 V CA 1.994 64.302 62.300 0.014 0.000 1.103 88 V CB -1.484 30.278 31.823 -0.101 0.000 0.688 88 V HN 0.634 nan 8.190 nan 0.000 0.480 89 Y N 0.427 120.640 120.300 -0.146 0.000 2.467 89 Y HA 0.186 4.736 4.550 -0.001 0.000 0.250 89 Y C 2.209 177.972 175.900 -0.229 0.000 1.155 89 Y CA 0.556 58.580 58.100 -0.127 0.000 1.249 89 Y CB 0.195 38.597 38.460 -0.097 0.000 1.146 89 Y HN 0.246 nan 8.280 nan 0.000 0.524 90 S N 0.625 115.944 115.700 -0.635 0.000 2.315 90 S HA -0.034 4.436 4.470 -0.001 0.000 0.211 90 S C 0.545 174.615 174.600 -0.882 0.000 1.029 90 S CA 0.336 57.760 58.200 -1.294 0.000 0.956 90 S CB -1.399 60.326 63.200 -2.459 0.000 0.918 90 S HN 0.298 nan 8.310 nan 0.000 0.470 91 F N 2.150 121.918 119.950 -0.303 0.000 2.651 91 F HA 0.572 5.099 4.527 -0.001 0.000 0.367 91 F C 0.643 176.351 175.800 -0.154 0.000 1.225 91 F CA -0.489 57.398 58.000 -0.188 0.000 1.310 91 F CB -0.248 38.668 39.000 -0.140 0.000 1.724 91 F HN 0.159 nan 8.300 nan 0.000 0.662 92 L N 0.431 121.602 121.223 -0.087 0.000 2.598 92 L HA 0.414 4.753 4.340 -0.001 0.000 0.284 92 L C 0.603 177.467 176.870 -0.011 0.000 1.073 92 L CA 0.709 55.495 54.840 -0.092 0.000 1.361 92 L CB 0.572 42.605 42.059 -0.043 0.000 2.544 92 L HN 0.310 nan 8.230 nan 0.000 0.561 93 G N 1.209 109.991 108.800 -0.031 0.000 2.499 93 G HA2 0.042 4.002 3.960 -0.001 0.000 0.474 93 G HA3 0.042 4.002 3.960 -0.001 0.000 0.474 93 G C -3.098 171.797 174.900 -0.009 0.000 1.044 93 G CA -0.229 44.890 45.100 0.031 0.000 1.316 93 G HN 0.139 nan 8.290 nan 0.000 0.617 94 P HA 0.631 nan 4.420 nan 0.000 0.304 94 P C -0.635 176.671 177.300 0.010 0.000 1.310 94 P CA -0.877 62.151 63.100 -0.121 0.000 0.796 94 P CB 1.432 33.040 31.700 -0.153 0.000 1.297 95 N N -0.802 117.931 118.700 0.055 0.000 2.265 95 N HA 0.380 5.119 4.740 -0.001 0.000 0.300 95 N C -2.080 173.494 175.510 0.108 0.000 1.148 95 N CA -1.797 51.314 53.050 0.101 0.000 0.772 95 N CB 1.257 39.829 38.487 0.141 0.000 1.434 95 N HN 0.166 nan 8.380 nan 0.000 0.481 96 P HA 0.108 nan 4.420 nan 0.000 0.211 96 P C 1.187 178.570 177.300 0.137 0.000 1.188 96 P CA 0.981 64.126 63.100 0.074 0.000 0.904 96 P CB 0.047 31.662 31.700 -0.142 0.000 0.765 97 F N -0.585 119.467 119.950 0.169 0.000 2.287 97 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 97 F C 2.288 178.134 175.800 0.076 0.000 1.069 97 F CA 0.835 58.911 58.000 0.127 0.000 1.372 97 F CB -1.386 37.646 39.000 0.055 0.000 1.056 97 F HN -0.234 nan 8.300 nan 0.000 0.523 98 V N -0.516 119.517 119.914 0.200 0.000 2.331 98 V HA -0.146 3.973 4.120 -0.001 0.000 0.242 98 V C 2.538 178.562 176.094 -0.116 0.000 1.034 98 V CA 1.342 63.636 62.300 -0.010 0.000 1.027 98 V CB -0.984 30.896 31.823 0.096 0.000 0.667 98 V HN 0.317 nan 8.190 nan 0.000 0.457 99 A N -0.594 122.244 122.820 0.029 0.000 1.859 99 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 99 A C 1.930 179.506 177.584 -0.013 0.000 1.209 99 A CA 2.541 54.515 52.037 -0.106 0.000 0.639 99 A CB -1.244 17.578 19.000 -0.296 0.000 0.835 99 A HN 0.674 nan 8.150 nan 0.000 0.450 100 W N -0.937 120.425 121.300 0.104 0.000 2.421 100 W HA -0.027 4.632 4.660 -0.001 0.000 0.270 100 W C 2.486 179.100 176.519 0.157 0.000 1.233 100 W CA 1.186 58.644 57.345 0.188 0.000 1.226 100 W CB -0.207 29.264 29.460 0.019 0.000 1.121 100 W HN 0.310 nan 8.180 nan 0.000 0.579 101 M N -1.354 118.375 119.600 0.216 0.000 2.160 101 M HA -0.178 4.301 4.480 -0.001 0.000 0.264 101 M C 2.076 178.430 176.300 0.089 0.000 1.073 101 M CA 1.283 56.644 55.300 0.102 0.000 1.142 101 M CB -0.758 31.818 32.600 -0.040 0.000 1.358 101 M HN -0.062 nan 8.290 nan 0.000 0.422 102 H N -0.305 118.764 119.070 -0.002 0.000 2.394 102 H HA -0.168 4.388 4.556 -0.001 0.000 0.297 102 H C 1.939 177.287 175.328 0.034 0.000 1.113 102 H CA 1.746 57.727 56.048 -0.112 0.000 1.277 102 H CB -0.728 28.732 29.762 -0.505 0.000 1.370 102 H HN 0.396 nan 8.280 nan 0.000 0.506 103 F N 0.120 120.275 119.950 0.342 0.000 2.206 103 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 103 F C 2.566 178.469 175.800 0.172 0.000 1.090 103 F CA 0.540 58.716 58.000 0.292 0.000 1.323 103 F CB -0.355 38.720 39.000 0.125 0.000 1.028 103 F HN -0.006 nan 8.300 nan 0.000 0.492 104 L N -1.120 120.319 121.223 0.359 0.000 2.249 104 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 104 L C 2.194 179.179 176.870 0.192 0.000 1.090 104 L CA 0.171 55.159 54.840 0.247 0.000 0.802 104 L CB -0.592 41.610 42.059 0.238 0.000 0.947 104 L HN -0.049 nan 8.230 nan 0.000 0.453 105 V N -0.351 119.689 119.914 0.211 0.000 2.239 105 V HA -0.250 3.870 4.120 -0.001 0.000 0.242 105 V C 2.285 178.490 176.094 0.186 0.000 1.038 105 V CA 1.733 64.137 62.300 0.175 0.000 1.002 105 V CB -0.582 31.346 31.823 0.175 0.000 0.641 105 V HN 0.142 nan 8.190 nan 0.000 0.449 106 F N -0.128 119.865 119.950 0.072 0.000 2.039 106 F HA -0.304 4.223 4.527 -0.001 0.000 0.296 106 F C 2.288 178.054 175.800 -0.056 0.000 1.119 106 F CA 2.154 60.158 58.000 0.006 0.000 1.211 106 F CB -0.525 38.472 39.000 -0.005 0.000 0.956 106 F HN -0.018 nan 8.300 nan 0.000 0.496 107 L N -0.647 120.659 121.223 0.138 0.000 2.023 107 L HA -0.185 4.154 4.340 -0.001 0.000 0.205 107 L C 2.162 179.059 176.870 0.045 0.000 1.073 107 L CA 1.257 56.123 54.840 0.044 0.000 0.745 107 L CB -0.477 41.602 42.059 0.033 0.000 0.900 107 L HN -0.033 nan 8.230 nan 0.000 0.435 108 V N -0.519 119.435 119.914 0.067 0.000 2.913 108 V HA -0.123 3.996 4.120 -0.001 0.000 0.260 108 V C 2.442 178.560 176.094 0.041 0.000 1.098 108 V CA 1.357 63.691 62.300 0.057 0.000 1.121 108 V CB -1.332 30.529 31.823 0.064 0.000 0.714 108 V HN 0.588 nan 8.190 nan 0.000 0.487 109 G N -0.024 108.787 108.800 0.019 0.000 2.509 109 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 109 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 109 G C 1.740 176.618 174.900 -0.038 0.000 1.124 109 G CA 0.612 45.693 45.100 -0.032 0.000 0.776 109 G HN 0.441 nan 8.290 nan 0.000 0.547 110 R N -0.470 120.021 120.500 -0.016 0.000 2.142 110 R HA 0.211 4.551 4.340 -0.001 0.000 0.204 110 R C 2.488 178.856 176.300 0.114 0.000 1.059 110 R CA 0.670 56.772 56.100 0.004 0.000 1.055 110 R CB -0.518 29.761 30.300 -0.035 0.000 0.976 110 R HN 0.121 nan 8.270 nan 0.000 0.483 111 V N 0.811 120.771 119.914 0.077 0.000 2.548 111 V HA 0.015 4.134 4.120 -0.001 0.000 0.249 111 V C 2.001 178.143 176.094 0.079 0.000 1.055 111 V CA 1.694 64.037 62.300 0.072 0.000 1.065 111 V CB -0.474 31.377 31.823 0.047 0.000 0.681 111 V HN 0.408 nan 8.190 nan 0.000 0.462 112 A N -0.794 122.076 122.820 0.083 0.000 2.218 112 A HA -0.072 4.248 4.320 -0.001 0.000 0.209 112 A C 1.973 179.618 177.584 0.101 0.000 1.168 112 A CA 1.110 53.190 52.037 0.073 0.000 0.804 112 A CB -0.685 18.349 19.000 0.057 0.000 0.834 112 A HN 0.764 nan 8.150 nan 0.000 0.482 113 H N -0.895 118.198 119.070 0.038 0.000 2.415 113 H HA 0.003 4.558 4.556 -0.001 0.000 0.297 113 H C 1.864 177.241 175.328 0.082 0.000 1.048 113 H CA 2.017 58.100 56.048 0.058 0.000 1.365 113 H CB 0.147 29.948 29.762 0.065 0.000 1.421 113 H HN 0.287 nan 8.280 nan 0.000 0.533 114 T N -0.439 114.226 114.554 0.185 0.000 2.896 114 T HA -0.025 4.325 4.350 -0.001 0.000 0.263 114 T C 1.914 176.642 174.700 0.047 0.000 1.050 114 T CA 1.076 63.255 62.100 0.131 0.000 1.140 114 T CB -0.106 68.847 68.868 0.142 0.000 0.877 114 T HN 0.141 nan 8.240 nan 0.000 0.457 115 V N 1.216 121.154 119.914 0.039 0.000 3.235 115 V HA 0.133 4.253 4.120 -0.001 0.000 0.259 115 V C 2.500 178.608 176.094 0.023 0.000 1.133 115 V CA 0.870 63.185 62.300 0.024 0.000 1.128 115 V CB -0.672 31.164 31.823 0.021 0.000 0.757 115 V HN 0.463 nan 8.190 nan 0.000 0.469 116 A N -0.561 122.269 122.820 0.016 0.000 1.825 116 A HA -0.242 4.078 4.320 -0.001 0.000 0.214 116 A C 2.151 179.765 177.584 0.050 0.000 1.206 116 A CA 1.889 53.930 52.037 0.008 0.000 0.609 116 A CB -1.046 17.936 19.000 -0.030 0.000 0.851 116 A HN 0.549 nan 8.150 nan 0.000 0.445 117 Y N -0.074 120.127 120.300 -0.165 0.000 2.298 117 Y HA -0.221 4.329 4.550 -0.001 0.000 0.287 117 Y C 2.063 177.912 175.900 -0.085 0.000 1.164 117 Y CA 0.651 58.658 58.100 -0.155 0.000 1.229 117 Y CB -0.103 38.211 38.460 -0.244 0.000 0.977 117 Y HN 0.277 nan 8.280 nan 0.000 0.538 118 L N -0.768 120.489 121.223 0.057 0.000 1.899 118 L HA -0.213 4.127 4.340 -0.001 0.000 0.220 118 L C 2.736 179.611 176.870 0.010 0.000 1.091 118 L CA 1.380 56.214 54.840 -0.010 0.000 0.781 118 L CB -1.295 40.760 42.059 -0.007 0.000 0.886 118 L HN 0.272 nan 8.230 nan 0.000 0.430 119 G N 0.011 108.822 108.800 0.019 0.000 2.721 119 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 119 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 119 G C 0.657 175.574 174.900 0.029 0.000 1.265 119 G CA 0.602 45.714 45.100 0.020 0.000 0.796 119 G HN 0.273 nan 8.290 nan 0.000 0.620 120 K N 0.996 121.420 120.400 0.040 0.000 2.276 120 K HA 0.372 4.692 4.320 -0.001 0.000 0.285 120 K C 1.437 178.084 176.600 0.079 0.000 1.062 120 K CA -0.436 55.877 56.287 0.043 0.000 0.918 120 K CB 1.667 34.185 32.500 0.029 0.000 1.055 120 K HN 0.201 nan 8.250 nan 0.000 0.477 121 L N 2.545 123.808 121.223 0.067 0.000 2.046 121 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 121 L C 0.766 177.733 176.870 0.163 0.000 1.077 121 L CA 1.105 56.000 54.840 0.090 0.000 0.747 121 L CB -0.546 41.542 42.059 0.049 0.000 0.896 121 L HN 0.489 nan 8.230 nan 0.000 0.432 122 R N 0.935 121.490 120.500 0.092 0.000 2.504 122 R HA 0.037 4.377 4.340 -0.001 0.000 0.291 122 R C 1.311 177.615 176.300 0.006 0.000 0.974 122 R CA 0.224 56.356 56.100 0.053 0.000 1.077 122 R CB 0.243 30.550 30.300 0.011 0.000 0.926 122 R HN 0.196 nan 8.270 nan 0.000 0.407 123 A N 7.023 129.807 122.820 -0.059 0.000 1.902 123 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 123 A C -0.452 176.926 177.584 -0.344 0.000 1.181 123 A CA 0.850 52.668 52.037 -0.365 0.000 0.623 123 A CB -1.090 17.734 19.000 -0.294 0.000 0.818 123 A HN 0.602 nan 8.150 nan 0.000 0.443 124 P HA -0.297 nan 4.420 nan 0.000 0.225 124 P C 1.611 178.824 177.300 -0.145 0.000 1.154 124 P CA 1.750 64.771 63.100 -0.131 0.000 0.933 124 P CB -0.283 31.373 31.700 -0.072 0.000 0.790 125 I N -0.080 120.404 120.570 -0.143 0.000 2.121 125 I HA -0.366 3.804 4.170 -0.001 0.000 0.243 125 I C 2.575 178.601 176.117 -0.152 0.000 1.047 125 I CA 2.554 63.782 61.300 -0.120 0.000 1.308 125 I CB -0.203 37.747 38.000 -0.085 0.000 1.015 125 I HN -0.083 nan 8.210 nan 0.000 0.410 126 R N 0.962 121.271 120.500 -0.319 0.000 2.285 126 R HA -0.100 4.240 4.340 -0.001 0.000 0.213 126 R C 1.987 178.271 176.300 -0.027 0.000 1.068 126 R CA 1.486 57.392 56.100 -0.324 0.000 1.004 126 R CB -1.431 28.435 30.300 -0.724 0.000 0.873 126 R HN 0.553 nan 8.270 nan 0.000 0.467 127 S N -0.238 115.437 115.700 -0.041 0.000 2.383 127 S HA -0.126 4.344 4.470 -0.001 0.000 0.229 127 S C 1.800 176.613 174.600 0.355 0.000 1.030 127 S CA 1.186 59.476 58.200 0.150 0.000 1.002 127 S CB -0.608 62.612 63.200 0.034 0.000 0.829 127 S HN 0.147 nan 8.310 nan 0.000 0.467 128 V N 2.839 122.854 119.914 0.168 0.000 2.284 128 V HA -0.107 4.012 4.120 -0.001 0.000 0.236 128 V C 3.161 179.306 176.094 0.085 0.000 1.044 128 V CA 1.996 64.353 62.300 0.095 0.000 1.019 128 V CB -1.653 30.195 31.823 0.043 0.000 0.657 128 V HN 0.781 nan 8.190 nan 0.000 0.465 129 T N -0.012 114.606 114.554 0.108 0.000 2.760 129 T HA -0.357 3.993 4.350 -0.001 0.000 0.269 129 T C 1.836 176.606 174.700 0.117 0.000 1.047 129 T CA 2.418 64.579 62.100 0.103 0.000 1.139 129 T CB -0.952 67.993 68.868 0.129 0.000 0.855 129 T HN 0.683 nan 8.240 nan 0.000 0.471 130 Y N 1.790 122.167 120.300 0.128 0.000 2.274 130 Y HA -0.037 4.512 4.550 -0.001 0.000 0.290 130 Y C 2.370 178.226 175.900 -0.075 0.000 1.145 130 Y CA 1.327 59.434 58.100 0.010 0.000 1.203 130 Y CB -0.970 37.584 38.460 0.156 0.000 0.984 130 Y HN 0.127 nan 8.280 nan 0.000 0.533 131 T N 1.780 115.888 114.554 -0.743 0.000 2.857 131 T HA -0.035 4.314 4.350 -0.001 0.000 0.266 131 T C 1.772 176.272 174.700 -0.333 0.000 1.048 131 T CA 1.418 63.111 62.100 -0.679 0.000 1.139 131 T CB -0.364 68.233 68.868 -0.452 0.000 0.874 131 T HN 0.385 nan 8.240 nan 0.000 0.455 132 L N 0.454 121.557 121.223 -0.200 0.000 2.362 132 L HA 0.012 4.352 4.340 -0.001 0.000 0.219 132 L C 2.610 179.386 176.870 -0.157 0.000 1.134 132 L CA 0.806 55.570 54.840 -0.126 0.000 0.807 132 L CB -0.491 41.535 42.059 -0.056 0.000 0.927 132 L HN 0.250 nan 8.230 nan 0.000 0.447 133 A N -1.081 121.595 122.820 -0.240 0.000 2.035 133 A HA -0.026 4.293 4.320 -0.001 0.000 0.208 133 A C 2.152 179.470 177.584 -0.443 0.000 1.206 133 A CA 0.044 51.863 52.037 -0.364 0.000 0.773 133 A CB 0.015 18.771 19.000 -0.407 0.000 0.878 133 A HN 0.283 nan 8.150 nan 0.000 0.469 134 Q N -0.008 119.577 119.800 -0.359 0.000 2.050 134 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 134 Q C 1.947 177.820 176.000 -0.212 0.000 0.980 134 Q CA 1.559 57.186 55.803 -0.293 0.000 0.840 134 Q CB -0.345 28.218 28.738 -0.291 0.000 0.898 134 Q HN 0.647 nan 8.270 nan 0.000 0.424 135 L N 0.395 121.511 121.223 -0.177 0.000 2.043 135 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 135 L C -0.730 176.116 176.870 -0.041 0.000 1.075 135 L CA 1.267 56.049 54.840 -0.097 0.000 0.752 135 L CB -1.468 40.544 42.059 -0.078 0.000 0.891 135 L HN 0.173 nan 8.230 nan 0.000 0.432 136 P HA -0.197 nan 4.420 nan 0.000 0.217 136 P C 1.616 179.039 177.300 0.206 0.000 1.148 136 P CA 1.514 64.697 63.100 0.138 0.000 0.834 136 P CB -0.248 31.533 31.700 0.136 0.000 0.783 137 C N -1.538 117.817 119.300 0.092 0.000 2.432 137 C HA 0.094 4.553 4.460 -0.001 0.000 0.280 137 C C 2.796 177.764 174.990 -0.036 0.000 1.353 137 C CA 0.930 60.010 59.018 0.103 0.000 1.766 137 C CB -1.754 26.009 27.740 0.037 0.000 1.924 137 C HN 0.245 nan 8.230 nan 0.000 0.509 138 A N 1.250 124.042 122.820 -0.046 0.000 1.903 138 A HA -0.050 4.270 4.320 -0.001 0.000 0.213 138 A C 2.293 179.837 177.584 -0.068 0.000 1.185 138 A CA 1.709 53.706 52.037 -0.066 0.000 0.628 138 A CB -0.862 18.110 19.000 -0.046 0.000 0.830 138 A HN 0.615 nan 8.150 nan 0.000 0.446 139 S N 0.486 116.184 115.700 -0.004 0.000 2.351 139 S HA -0.274 4.195 4.470 -0.001 0.000 0.220 139 S C 2.106 176.681 174.600 -0.041 0.000 1.035 139 S CA 1.983 60.223 58.200 0.066 0.000 1.031 139 S CB -0.811 62.519 63.200 0.216 0.000 0.928 139 S HN 0.479 nan 8.310 nan 0.000 0.433 140 M N 1.991 121.414 119.600 -0.296 0.000 2.088 140 M HA -0.144 4.336 4.480 -0.001 0.000 0.256 140 M C 2.831 178.849 176.300 -0.471 0.000 1.071 140 M CA 1.900 56.780 55.300 -0.700 0.000 1.097 140 M CB -1.203 30.909 32.600 -0.814 0.000 1.315 140 M HN 0.588 nan 8.290 nan 0.000 0.406 141 A N 0.571 123.203 122.820 -0.314 0.000 1.884 141 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 141 A C 2.112 179.455 177.584 -0.402 0.000 1.197 141 A CA 1.946 53.810 52.037 -0.289 0.000 0.637 141 A CB -1.048 17.832 19.000 -0.200 0.000 0.827 141 A HN 0.491 nan 8.150 nan 0.000 0.450 142 L N -1.641 119.334 121.223 -0.413 0.000 2.131 142 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 142 L C 2.814 179.179 176.870 -0.842 0.000 1.087 142 L CA 1.209 55.611 54.840 -0.729 0.000 0.767 142 L CB -0.434 41.442 42.059 -0.306 0.000 0.917 142 L HN 0.424 nan 8.230 nan 0.000 0.441 143 Q N -0.093 119.517 119.800 -0.316 0.000 2.224 143 Q HA -0.132 4.208 4.340 -0.001 0.000 0.203 143 Q C 2.251 178.186 176.000 -0.109 0.000 0.970 143 Q CA 1.233 56.992 55.803 -0.073 0.000 0.865 143 Q CB 0.008 28.825 28.738 0.131 0.000 0.922 143 Q HN 0.522 nan 8.270 nan 0.000 0.445 144 I N 0.104 120.455 120.570 -0.365 0.000 2.202 144 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 144 I C 2.033 178.084 176.117 -0.109 0.000 1.091 144 I CA 1.040 62.194 61.300 -0.243 0.000 1.368 144 I CB -0.131 37.630 38.000 -0.397 0.000 1.058 144 I HN 0.191 nan 8.210 nan 0.000 0.410 145 L N -0.710 120.305 121.223 -0.346 0.000 2.201 145 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 145 L C 2.296 179.108 176.870 -0.097 0.000 1.105 145 L CA 1.501 56.150 54.840 -0.318 0.000 0.775 145 L CB -0.333 41.379 42.059 -0.579 0.000 0.913 145 L HN 0.381 nan 8.230 nan 0.000 0.440 146 W N -0.134 121.186 121.300 0.034 0.000 2.409 146 W HA -0.153 4.507 4.660 -0.000 0.000 0.299 146 W C 2.482 178.990 176.519 -0.018 0.000 1.203 146 W CA 0.159 57.512 57.345 0.014 0.000 1.298 146 W CB -0.149 29.322 29.460 0.018 0.000 1.127 146 W HN 0.110 nan 8.180 nan 0.000 0.528 147 E N 1.046 121.369 120.200 0.205 0.000 2.070 147 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 147 E C 2.247 178.819 176.600 -0.047 0.000 1.004 147 E CA 1.638 58.040 56.400 0.002 0.000 0.805 147 E CB -0.286 29.490 29.700 0.127 0.000 0.744 147 E HN 0.171 nan 8.360 nan 0.000 0.451 148 A N 0.083 122.979 122.820 0.125 0.000 2.178 148 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 148 A C 1.980 179.648 177.584 0.139 0.000 1.157 148 A CA 1.507 53.640 52.037 0.160 0.000 0.689 148 A CB -0.279 18.787 19.000 0.110 0.000 0.787 148 A HN 0.380 nan 8.150 nan 0.000 0.465 149 A N -1.145 121.757 122.820 0.138 0.000 2.108 149 A HA 0.229 4.549 4.320 -0.001 0.000 0.206 149 A C 2.021 179.654 177.584 0.081 0.000 1.212 149 A CA 0.670 52.796 52.037 0.149 0.000 0.843 149 A CB -0.193 18.962 19.000 0.257 0.000 0.902 149 A HN 0.430 nan 8.150 nan 0.000 0.477 150 R N -0.681 119.821 120.500 0.003 0.000 2.090 150 R HA -0.127 4.213 4.340 -0.001 0.000 0.228 150 R C 1.826 178.105 176.300 -0.034 0.000 1.110 150 R CA 1.413 57.475 56.100 -0.063 0.000 0.973 150 R CB -0.327 29.874 30.300 -0.166 0.000 0.869 150 R HN 0.564 nan 8.270 nan 0.000 0.440 151 H N 0.350 119.463 119.070 0.071 0.000 2.353 151 H HA -0.027 4.528 4.556 -0.001 0.000 0.300 151 H C 1.030 176.385 175.328 0.045 0.000 1.090 151 H CA 0.987 57.065 56.048 0.051 0.000 1.327 151 H CB -0.270 29.521 29.762 0.048 0.000 1.383 151 H HN 0.131 nan 8.280 nan 0.000 0.508 152 L N 0.000 121.321 121.223 0.164 0.000 2.949 152 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 152 L CA 0.000 54.902 54.840 0.104 0.000 0.813 152 L CB 0.000 42.113 42.059 0.090 0.000 0.961 152 L HN 0.000 nan 8.230 nan 0.000 0.502