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 1v8i_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEXXXXXXXX IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.215 176.300 -0.141 0.000 0.893 11 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 11 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 12 T N 3.683 118.153 114.554 -0.139 0.000 2.767 12 T HA 0.382 4.732 4.350 -0.000 0.000 0.288 12 T C -0.590 174.024 174.700 -0.144 0.000 0.963 12 T CA -0.033 62.036 62.100 -0.052 0.000 1.019 12 T CB 0.375 69.245 68.868 0.004 0.000 0.923 12 T HN 0.186 nan 8.240 nan 0.000 0.468 13 Y N 2.589 122.914 120.300 0.043 0.000 2.327 13 Y HA 0.326 4.876 4.550 0.000 0.000 0.336 13 Y C 1.106 177.045 175.900 0.065 0.000 1.035 13 Y CA -0.787 57.345 58.100 0.053 0.000 1.165 13 Y CB 0.714 39.194 38.460 0.033 0.000 1.181 13 Y HN 0.535 nan 8.280 nan 0.000 0.494 14 L N 3.009 124.356 121.223 0.206 0.000 2.556 14 L HA 0.186 4.526 4.340 -0.000 0.000 0.226 14 L C -0.757 176.276 176.870 0.273 0.000 1.089 14 L CA 0.076 55.026 54.840 0.184 0.000 0.864 14 L CB 0.434 42.573 42.059 0.132 0.000 1.067 14 L HN 0.566 nan 8.230 nan 0.000 0.477 15 Y N 0.387 120.766 120.300 0.132 0.000 2.424 15 Y HA 0.403 4.953 4.550 -0.000 0.000 0.323 15 Y C -1.119 174.855 175.900 0.123 0.000 1.174 15 Y CA -1.213 56.950 58.100 0.105 0.000 1.060 15 Y CB 1.183 39.693 38.460 0.083 0.000 1.314 15 Y HN -0.115 nan 8.280 nan 0.000 0.439 16 R N 4.570 124.776 120.500 -0.491 0.000 2.310 16 R HA 0.579 4.919 4.340 -0.000 0.000 0.316 16 R C 0.085 175.956 176.300 -0.716 0.000 1.004 16 R CA -0.474 55.378 56.100 -0.413 0.000 0.900 16 R CB 1.411 31.561 30.300 -0.249 0.000 1.152 16 R HN 0.834 nan 8.270 nan 0.000 0.513 17 G N 1.073 109.481 108.800 -0.653 0.000 2.736 17 G HA2 0.192 4.152 3.960 -0.000 0.000 0.229 17 G HA3 0.192 4.152 3.960 -0.000 0.000 0.229 17 G C 0.481 175.299 174.900 -0.137 0.000 1.380 17 G CA -0.528 44.318 45.100 -0.423 0.000 1.040 17 G HN 0.414 nan 8.290 nan 0.000 0.568 18 R N -0.685 119.799 120.500 -0.027 0.000 2.051 18 R HA 0.092 4.431 4.340 -0.000 0.000 0.225 18 R C 2.189 178.464 176.300 -0.042 0.000 1.155 18 R CA 1.694 57.780 56.100 -0.023 0.000 0.945 18 R CB -0.392 29.915 30.300 0.012 0.000 0.840 18 R HN 0.557 nan 8.270 nan 0.000 0.432 19 I N -1.141 119.410 120.570 -0.032 0.000 3.976 19 I HA 0.332 4.502 4.170 -0.000 0.000 0.337 19 I C -0.610 175.405 176.117 -0.170 0.000 1.359 19 I CA -0.565 60.655 61.300 -0.133 0.000 1.098 19 I CB 0.416 38.330 38.000 -0.142 0.000 1.027 19 I HN -0.033 nan 8.210 nan 0.000 0.394 20 L N -1.922 119.298 121.223 -0.005 0.000 2.622 20 L HA 0.695 5.035 4.340 -0.000 0.000 0.258 20 L C -1.923 175.034 176.870 0.146 0.000 0.996 20 L CA -0.735 54.157 54.840 0.087 0.000 0.858 20 L CB 1.429 43.604 42.059 0.194 0.000 1.449 20 L HN -0.122 nan 8.230 nan 0.000 0.411 21 N N 1.342 120.152 118.700 0.183 0.000 2.238 21 N HA 0.698 5.438 4.740 -0.000 0.000 0.302 21 N C -1.771 173.908 175.510 0.281 0.000 1.072 21 N CA -0.320 52.865 53.050 0.226 0.000 0.792 21 N CB 2.768 41.400 38.487 0.241 0.000 1.425 21 N HN 0.813 nan 8.380 nan 0.000 0.478 22 L N 1.684 123.103 121.223 0.327 0.000 2.287 22 L HA 0.841 5.181 4.340 -0.000 0.000 0.287 22 L C -0.575 176.382 176.870 0.144 0.000 1.022 22 L CA -0.440 54.541 54.840 0.235 0.000 0.814 22 L CB 0.742 42.941 42.059 0.234 0.000 1.217 22 L HN 0.692 nan 8.230 nan 0.000 0.420 23 A N 5.313 128.141 122.820 0.014 0.000 2.486 23 A HA 0.912 5.232 4.320 -0.000 0.000 0.289 23 A C -1.641 175.888 177.584 -0.090 0.000 1.176 23 A CA -0.671 51.258 52.037 -0.181 0.000 0.757 23 A CB 1.424 20.083 19.000 -0.568 0.000 1.337 23 A HN 0.656 nan 8.150 nan 0.000 0.423 24 L N 0.238 121.390 121.223 -0.119 0.000 2.410 24 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 24 L C -0.365 176.481 176.870 -0.039 0.000 0.983 24 L CA -0.180 54.638 54.840 -0.036 0.000 0.822 24 L CB 2.298 44.349 42.059 -0.013 0.000 1.285 24 L HN 0.839 nan 8.230 nan 0.000 0.409 25 E N 2.471 122.688 120.200 0.027 0.000 3.012 25 E HA 0.325 4.675 4.350 -0.000 0.000 0.228 25 E C 0.717 177.368 176.600 0.085 0.000 1.184 25 E CA 0.279 56.705 56.400 0.044 0.000 1.407 25 E CB 0.977 30.710 29.700 0.056 0.000 1.438 25 E HN 0.945 nan 8.360 nan 0.000 0.435 26 G N 2.351 111.176 108.800 0.040 0.000 5.259 26 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.288 26 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.288 26 G C 1.036 175.934 174.900 -0.004 0.000 1.534 26 G CA 0.446 45.562 45.100 0.026 0.000 1.031 26 G HN 0.430 nan 8.290 nan 0.000 0.724 27 R N -0.289 120.194 120.500 -0.028 0.000 2.191 27 R HA 0.338 4.678 4.340 -0.000 0.000 0.196 27 R C 0.407 176.591 176.300 -0.194 0.000 0.991 27 R CA 0.045 56.048 56.100 -0.161 0.000 1.075 27 R CB 0.158 30.273 30.300 -0.308 0.000 1.040 27 R HN 0.427 nan 8.270 nan 0.000 0.526 28 Y N 2.444 122.741 120.300 -0.006 0.000 2.442 28 Y HA 0.095 4.645 4.550 -0.000 0.000 0.330 28 Y C -0.256 175.646 175.900 0.005 0.000 1.129 28 Y CA 0.003 58.105 58.100 0.002 0.000 1.365 28 Y CB 0.814 39.274 38.460 -0.001 0.000 1.233 28 Y HN 0.018 nan 8.280 nan 0.000 0.529 29 E N 4.341 124.640 120.200 0.165 0.000 2.130 29 E HA 0.318 4.668 4.350 -0.000 0.000 0.284 29 E C -0.914 175.791 176.600 0.175 0.000 1.018 29 E CA -0.421 56.053 56.400 0.123 0.000 0.817 29 E CB 0.777 30.529 29.700 0.086 0.000 1.078 29 E HN 0.337 nan 8.360 nan 0.000 0.396 30 I N 3.307 123.951 120.570 0.123 0.000 2.406 30 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 30 I C -0.234 175.958 176.117 0.126 0.000 0.999 30 I CA -1.013 60.354 61.300 0.112 0.000 1.124 30 I CB 1.548 39.564 38.000 0.026 0.000 1.289 30 I HN 0.244 nan 8.210 nan 0.000 0.441 31 V N 6.433 126.443 119.914 0.160 0.000 2.311 31 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 31 V C 0.440 176.602 176.094 0.114 0.000 1.022 31 V CA -0.756 61.651 62.300 0.179 0.000 0.830 31 V CB 0.915 32.911 31.823 0.287 0.000 1.012 31 V HN 0.653 nan 8.190 nan 0.000 0.452 32 E N 4.255 124.541 120.200 0.144 0.000 2.338 32 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 32 E C -0.560 176.147 176.600 0.179 0.000 1.029 32 E CA -0.150 56.335 56.400 0.142 0.000 0.872 32 E CB 0.946 30.744 29.700 0.164 0.000 1.015 32 E HN 0.615 nan 8.360 nan 0.000 0.417 33 H N 2.261 121.359 119.070 0.047 0.000 2.974 33 H HA 0.224 4.780 4.556 -0.000 0.000 0.366 33 H C -0.937 174.415 175.328 0.040 0.000 1.155 33 H CA -0.737 55.337 56.048 0.043 0.000 1.186 33 H CB 1.246 31.021 29.762 0.022 0.000 1.799 33 H HN 0.366 nan 8.280 nan 0.000 0.541 34 K N 4.290 124.685 120.400 -0.007 0.000 2.414 34 K HA 0.127 4.447 4.320 -0.000 0.000 0.272 34 K C -2.138 174.606 176.600 0.240 0.000 0.993 34 K CA -1.252 55.081 56.287 0.077 0.000 0.964 34 K CB 0.341 32.820 32.500 -0.035 0.000 0.925 34 K HN 0.410 nan 8.250 nan 0.000 0.487 35 P HA 0.064 nan 4.420 nan 0.000 0.272 35 P C -1.229 176.157 177.300 0.143 0.000 1.240 35 P CA -0.212 62.976 63.100 0.147 0.000 0.791 35 P CB 1.030 32.827 31.700 0.161 0.000 0.978 36 A N 0.709 123.602 122.820 0.122 0.000 2.486 36 A HA 0.772 5.092 4.320 -0.000 0.000 0.289 36 A C -0.551 177.123 177.584 0.150 0.000 1.176 36 A CA -0.550 51.553 52.037 0.109 0.000 0.757 36 A CB 1.512 20.552 19.000 0.067 0.000 1.337 36 A HN 0.419 nan 8.150 nan 0.000 0.423 37 V N -3.498 116.493 119.914 0.129 0.000 3.040 37 V HA 1.008 5.128 4.120 -0.000 0.000 0.312 37 V C -0.280 175.899 176.094 0.141 0.000 1.115 37 V CA -0.352 62.061 62.300 0.188 0.000 0.998 37 V CB 1.236 33.153 31.823 0.156 0.000 1.042 37 V HN 2.268 nan 8.190 nan 0.000 0.433 38 A N 1.968 124.899 122.820 0.186 0.000 2.520 38 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 38 A C -1.218 176.445 177.584 0.131 0.000 1.051 38 A CA -0.614 51.502 52.037 0.132 0.000 0.690 38 A CB 2.115 21.203 19.000 0.148 0.000 1.281 38 A HN 1.524 nan 8.150 nan 0.000 0.402 39 V N 3.216 123.163 119.914 0.055 0.000 2.444 39 V HA 0.394 4.514 4.120 -0.000 0.000 0.294 39 V C -0.366 175.703 176.094 -0.042 0.000 1.022 39 V CA -0.196 62.117 62.300 0.022 0.000 0.850 39 V CB 1.335 33.149 31.823 -0.014 0.000 0.992 39 V HN 0.741 nan 8.190 nan 0.000 0.426 40 I N 4.382 124.915 120.570 -0.062 0.000 2.315 40 I HA 0.703 4.873 4.170 -0.000 0.000 0.291 40 I C 0.384 176.470 176.117 -0.053 0.000 1.006 40 I CA -0.089 61.160 61.300 -0.086 0.000 1.265 40 I CB 1.419 39.349 38.000 -0.116 0.000 1.387 40 I HN 0.718 nan 8.210 nan 0.000 0.475 41 A N 7.272 130.050 122.820 -0.070 0.000 2.381 41 A HA 0.770 5.090 4.320 -0.000 0.000 0.299 41 A C -1.461 176.171 177.584 0.080 0.000 1.049 41 A CA -0.443 51.600 52.037 0.010 0.000 0.715 41 A CB 1.533 20.528 19.000 -0.008 0.000 1.222 41 A HN 0.583 nan 8.150 nan 0.000 0.428 42 L N 1.908 123.225 121.223 0.158 0.000 2.365 42 L HA 0.858 5.198 4.340 -0.000 0.000 0.273 42 L C -0.189 176.793 176.870 0.187 0.000 1.000 42 L CA -0.255 54.700 54.840 0.193 0.000 0.819 42 L CB 1.593 43.764 42.059 0.187 0.000 1.284 42 L HN 0.782 nan 8.230 nan 0.000 0.418 43 R N 3.604 124.189 120.500 0.141 0.000 2.508 43 R HA 0.319 4.659 4.340 -0.000 0.000 0.283 43 R C -0.830 175.389 176.300 -0.135 0.000 1.120 43 R CA -0.281 55.794 56.100 -0.043 0.000 0.958 43 R CB 1.042 31.224 30.300 -0.196 0.000 1.215 43 R HN 0.823 nan 8.270 nan 0.000 0.427 44 E N 2.464 122.615 120.200 -0.081 0.000 2.476 44 E HA -0.265 4.085 4.350 -0.000 0.000 0.251 44 E C 0.511 177.088 176.600 -0.038 0.000 1.130 44 E CA 0.844 57.198 56.400 -0.076 0.000 0.736 44 E CB -1.108 28.508 29.700 -0.140 0.000 1.298 44 E HN 1.166 nan 8.360 nan 0.000 0.400 45 G N -0.044 108.765 108.800 0.014 0.000 2.184 45 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 45 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 45 G C 0.240 175.133 174.900 -0.012 0.000 0.975 45 G CA 0.699 45.821 45.100 0.036 0.000 0.642 45 G HN 0.304 nan 8.290 nan 0.000 0.536 46 R N -0.371 120.138 120.500 0.016 0.000 2.407 46 R HA 0.694 5.034 4.340 -0.000 0.000 0.303 46 R C 0.243 176.687 176.300 0.241 0.000 0.981 46 R CA -0.682 55.490 56.100 0.119 0.000 0.905 46 R CB 1.450 31.844 30.300 0.157 0.000 1.099 46 R HN 0.335 nan 8.270 nan 0.000 0.459 47 M N 2.902 122.574 119.600 0.121 0.000 2.367 47 M HA 0.246 4.726 4.480 -0.000 0.000 0.339 47 M C -0.874 175.236 176.300 -0.317 0.000 1.177 47 M CA -0.967 54.234 55.300 -0.166 0.000 1.068 47 M CB 1.025 33.283 32.600 -0.571 0.000 1.602 47 M HN 0.437 nan 8.290 nan 0.000 0.457 48 L N 5.747 126.611 121.223 -0.598 0.000 2.401 48 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 48 L C -1.817 174.640 176.870 -0.687 0.000 1.151 48 L CA 0.575 54.832 54.840 -0.972 0.000 0.942 48 L CB -0.888 40.538 42.059 -1.055 0.000 1.283 48 L HN 0.567 nan 8.230 nan 0.000 0.442 49 F N 3.798 123.591 119.950 -0.261 0.000 2.408 49 F HA 0.718 5.245 4.527 -0.000 0.000 0.325 49 F C 0.391 176.104 175.800 -0.145 0.000 1.082 49 F CA -0.511 57.416 58.000 -0.122 0.000 1.032 49 F CB 1.670 40.658 39.000 -0.020 0.000 1.259 49 F HN 0.277 nan 8.300 nan 0.000 0.503 50 V N -0.460 119.540 119.914 0.143 0.000 3.007 50 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 50 V C -0.975 175.165 176.094 0.077 0.000 1.120 50 V CA -1.069 61.263 62.300 0.054 0.000 0.980 50 V CB 2.209 34.036 31.823 0.006 0.000 1.033 50 V HN 0.817 nan 8.190 nan 0.000 0.429 51 R N 2.130 122.658 120.500 0.046 0.000 2.725 51 R HA 0.774 5.114 4.340 -0.000 0.000 0.277 51 R C -1.389 174.930 176.300 0.031 0.000 0.987 51 R CA -0.669 55.455 56.100 0.040 0.000 0.901 51 R CB 2.568 32.883 30.300 0.025 0.000 1.207 51 R HN 1.041 nan 8.270 nan 0.000 0.463 52 Q N 1.387 121.207 119.800 0.033 0.000 2.472 52 Q HA 0.343 4.683 4.340 -0.000 0.000 0.281 52 Q C -1.288 174.730 176.000 0.030 0.000 0.997 52 Q CA -1.125 54.696 55.803 0.030 0.000 0.828 52 Q CB 1.637 30.394 28.738 0.033 0.000 1.443 52 Q HN 0.345 nan 8.270 nan 0.000 0.390 53 M N 2.233 121.849 119.600 0.027 0.000 2.246 53 M HA 0.221 4.701 4.480 -0.000 0.000 0.350 53 M C -1.065 175.255 176.300 0.034 0.000 1.406 53 M CA 0.345 55.661 55.300 0.027 0.000 1.089 53 M CB 0.176 32.789 32.600 0.022 0.000 1.782 53 M HN 0.541 nan 8.290 nan 0.000 0.457 54 R N 7.757 128.279 120.500 0.036 0.000 2.312 54 R HA 0.328 4.668 4.340 -0.000 0.000 0.310 54 R C -1.983 174.342 176.300 0.041 0.000 1.064 54 R CA -1.797 54.330 56.100 0.045 0.000 0.983 54 R CB 0.464 30.796 30.300 0.053 0.000 1.139 54 R HN 0.519 nan 8.270 nan 0.000 0.536 55 P HA -0.184 nan 4.420 nan 0.000 0.218 55 P C 0.980 178.301 177.300 0.036 0.000 1.146 55 P CA 1.077 64.197 63.100 0.034 0.000 0.813 55 P CB 0.387 32.108 31.700 0.034 0.000 0.778 56 A N 0.203 123.051 122.820 0.047 0.000 1.972 56 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 56 A C 2.194 179.804 177.584 0.043 0.000 1.169 56 A CA 2.184 54.252 52.037 0.051 0.000 0.635 56 A CB -1.213 17.829 19.000 0.071 0.000 0.810 56 A HN 0.258 nan 8.150 nan 0.000 0.446 57 V N -5.166 114.774 119.914 0.043 0.000 3.645 57 V HA 0.556 4.676 4.120 -0.000 0.000 0.275 57 V C 1.371 177.481 176.094 0.027 0.000 1.356 57 V CA 0.760 63.082 62.300 0.037 0.000 1.051 57 V CB -0.577 31.273 31.823 0.045 0.000 0.828 57 V HN 1.458 nan 8.190 nan 0.000 0.441 58 G N 1.352 110.168 108.800 0.025 0.000 2.153 58 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.252 58 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.252 58 G C -0.260 174.650 174.900 0.015 0.000 0.994 58 G CA 0.994 46.105 45.100 0.018 0.000 0.698 58 G HN 1.521 nan 8.290 nan 0.000 0.521 59 L N -4.819 116.416 121.223 0.019 0.000 2.801 59 L HA 0.989 5.329 4.340 -0.000 0.000 0.264 59 L C -0.206 176.675 176.870 0.019 0.000 1.086 59 L CA -1.144 53.704 54.840 0.014 0.000 0.920 59 L CB 1.052 43.116 42.059 0.008 0.000 1.529 59 L HN 1.076 nan 8.230 nan 0.000 0.399 60 A N 1.113 123.940 122.820 0.012 0.000 2.394 60 A HA 0.839 5.158 4.320 -0.000 0.000 0.333 60 A C -2.478 175.112 177.584 0.009 0.000 1.397 60 A CA -1.322 50.725 52.037 0.016 0.000 0.884 60 A CB -0.485 18.523 19.000 0.012 0.000 1.147 60 A HN 0.608 nan 8.150 nan 0.000 0.505 61 P HA 0.258 nan 4.420 nan 0.000 0.276 61 P C -0.529 176.788 177.300 0.028 0.000 1.252 61 P CA -0.497 62.616 63.100 0.022 0.000 0.802 61 P CB 1.005 32.741 31.700 0.061 0.000 1.035 62 L N 1.718 122.942 121.223 0.001 0.000 2.315 62 L HA 0.205 4.545 4.340 -0.000 0.000 0.283 62 L C 0.487 177.474 176.870 0.196 0.000 1.089 62 L CA 0.660 55.510 54.840 0.018 0.000 0.833 62 L CB -0.511 41.434 42.059 -0.190 0.000 1.170 62 L HN 0.373 nan 8.230 nan 0.000 0.442 63 E N 4.771 125.103 120.200 0.221 0.000 2.428 63 E HA 0.624 4.974 4.350 -0.000 0.000 0.259 63 E C -0.994 175.788 176.600 0.304 0.000 0.930 63 E CA -0.995 55.552 56.400 0.246 0.000 0.823 63 E CB 2.073 31.865 29.700 0.152 0.000 1.403 63 E HN 0.569 nan 8.360 nan 0.000 0.415 64 I N -2.874 117.804 120.570 0.180 0.000 2.957 64 I HA 0.531 4.700 4.170 -0.000 0.000 0.310 64 I C -2.684 173.448 176.117 0.024 0.000 1.063 64 I CA -3.128 58.207 61.300 0.057 0.000 1.033 64 I CB 1.602 39.595 38.000 -0.011 0.000 1.230 64 I HN 0.092 nan 8.210 nan 0.000 0.447 65 P HA 0.132 nan 4.420 nan 0.000 0.258 65 P C -0.801 176.504 177.300 0.009 0.000 1.172 65 P CA 0.574 63.657 63.100 -0.029 0.000 0.762 65 P CB 0.356 32.013 31.700 -0.070 0.000 0.764 66 A N 2.910 125.745 122.820 0.025 0.000 2.599 66 A HA 0.923 5.242 4.320 -0.000 0.000 0.290 66 A C -0.482 177.128 177.584 0.043 0.000 1.101 66 A CA -0.059 52.006 52.037 0.047 0.000 0.674 66 A CB 1.718 20.762 19.000 0.073 0.000 1.277 66 A HN 0.652 nan 8.150 nan 0.000 0.419 67 G N -1.093 107.739 108.800 0.054 0.000 2.322 67 G HA2 0.585 4.545 3.960 -0.000 0.000 0.295 67 G HA3 0.585 4.545 3.960 -0.000 0.000 0.295 67 G C -2.076 172.862 174.900 0.064 0.000 1.369 67 G CA -0.771 44.361 45.100 0.053 0.000 0.821 67 G HN 0.873 nan 8.290 nan 0.000 0.536 68 L N 0.583 121.843 121.223 0.062 0.000 2.395 68 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 68 L C 0.881 177.768 176.870 0.029 0.000 1.133 68 L CA -0.411 54.467 54.840 0.063 0.000 0.812 68 L CB 1.143 43.229 42.059 0.045 0.000 1.125 68 L HN 0.423 nan 8.230 nan 0.000 0.452 69 I N 3.150 123.738 120.570 0.030 0.000 2.471 69 I HA 0.099 4.268 4.170 -0.000 0.000 0.286 69 I C 0.523 176.634 176.117 -0.011 0.000 1.079 69 I CA -0.457 60.843 61.300 -0.000 0.000 1.398 69 I CB 0.394 38.390 38.000 -0.006 0.000 1.403 69 I HN 0.518 nan 8.210 nan 0.000 0.530 70 E N 8.142 128.328 120.200 -0.022 0.000 2.345 70 E HA 0.302 4.651 4.350 -0.000 0.000 0.259 70 E C -2.168 174.416 176.600 -0.028 0.000 1.117 70 E CA -1.950 54.435 56.400 -0.025 0.000 0.913 70 E CB 0.168 29.852 29.700 -0.026 0.000 1.057 70 E HN 0.327 nan 8.360 nan 0.000 0.432 71 P HA -0.021 nan 4.420 nan 0.000 0.265 71 P C 0.634 177.916 177.300 -0.030 0.000 1.193 71 P CA 0.715 63.799 63.100 -0.027 0.000 0.765 71 P CB 0.415 32.099 31.700 -0.026 0.000 0.823 72 G N 1.610 110.392 108.800 -0.031 0.000 2.179 72 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 72 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 72 G C 0.057 174.932 174.900 -0.041 0.000 0.977 72 G CA 0.195 45.275 45.100 -0.034 0.000 0.641 72 G HN 0.665 nan 8.290 nan 0.000 0.533 73 E N 1.068 121.241 120.200 -0.046 0.000 2.204 73 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 73 E C -0.176 176.381 176.600 -0.071 0.000 0.974 73 E CA -0.422 55.943 56.400 -0.058 0.000 0.815 73 E CB 0.849 30.515 29.700 -0.056 0.000 1.119 73 E HN 0.380 nan 8.360 nan 0.000 0.393 74 D N 2.534 122.882 120.400 -0.086 0.000 2.440 74 D HA 0.250 4.890 4.640 -0.000 0.000 0.258 74 D C -2.084 174.138 176.300 -0.131 0.000 1.092 74 D CA -1.902 52.032 54.000 -0.109 0.000 1.016 74 D CB 0.577 41.317 40.800 -0.101 0.000 1.141 74 D HN 0.083 nan 8.370 nan 0.000 0.552 75 P HA -0.150 nan 4.420 nan 0.000 0.215 75 P C 1.565 178.746 177.300 -0.200 0.000 1.157 75 P CA 0.780 63.819 63.100 -0.101 0.000 0.874 75 P CB 0.052 31.682 31.700 -0.118 0.000 0.790 76 L N 0.179 121.281 121.223 -0.202 0.000 2.042 76 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 76 L C 2.000 178.629 176.870 -0.402 0.000 1.076 76 L CA 1.963 56.505 54.840 -0.496 0.000 0.749 76 L CB -1.283 40.681 42.059 -0.159 0.000 0.893 76 L HN -0.041 nan 8.230 nan 0.000 0.432 77 E N -0.563 119.501 120.200 -0.228 0.000 2.072 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 77 E C 2.182 178.680 176.600 -0.169 0.000 0.985 77 E CA 1.083 57.381 56.400 -0.169 0.000 0.801 77 E CB -0.339 29.293 29.700 -0.113 0.000 0.750 77 E HN 0.650 nan 8.360 nan 0.000 0.452 78 A N 1.462 124.181 122.820 -0.168 0.000 1.930 78 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 78 A C 2.386 179.875 177.584 -0.159 0.000 1.175 78 A CA 1.528 53.489 52.037 -0.126 0.000 0.627 78 A CB -0.607 18.344 19.000 -0.082 0.000 0.815 78 A HN 0.286 nan 8.150 nan 0.000 0.443 79 A N -0.101 122.546 122.820 -0.289 0.000 1.902 79 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 79 A C 2.282 179.724 177.584 -0.237 0.000 1.181 79 A CA 1.759 53.599 52.037 -0.329 0.000 0.623 79 A CB -0.551 17.974 19.000 -0.791 0.000 0.818 79 A HN 0.554 nan 8.150 nan 0.000 0.443 80 R N -0.350 120.003 120.500 -0.245 0.000 2.073 80 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 80 R C 2.453 178.690 176.300 -0.106 0.000 1.134 80 R CA 1.821 57.827 56.100 -0.157 0.000 0.952 80 R CB -0.389 29.827 30.300 -0.140 0.000 0.850 80 R HN 0.559 nan 8.270 nan 0.000 0.433 81 R N 0.273 120.713 120.500 -0.100 0.000 2.083 81 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 81 R C 1.997 178.264 176.300 -0.056 0.000 1.137 81 R CA 1.832 57.891 56.100 -0.068 0.000 0.951 81 R CB -0.097 30.166 30.300 -0.061 0.000 0.851 81 R HN 0.254 nan 8.270 nan 0.000 0.434 82 E N 0.696 120.860 120.200 -0.060 0.000 2.110 82 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 82 E C 1.961 178.533 176.600 -0.046 0.000 0.988 82 E CA 0.832 57.206 56.400 -0.042 0.000 0.804 82 E CB -0.292 29.389 29.700 -0.032 0.000 0.745 82 E HN 0.271 nan 8.360 nan 0.000 0.458 83 L N 0.814 122.001 121.223 -0.060 0.000 2.046 83 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 83 L C 2.163 179.007 176.870 -0.044 0.000 1.077 83 L CA 2.026 56.831 54.840 -0.058 0.000 0.747 83 L CB -0.667 41.355 42.059 -0.063 0.000 0.896 83 L HN 0.035 nan 8.230 nan 0.000 0.432 84 A N -0.882 121.914 122.820 -0.040 0.000 1.873 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 84 A C 2.161 179.732 177.584 -0.021 0.000 1.186 84 A CA 1.605 53.627 52.037 -0.026 0.000 0.616 84 A CB -0.577 18.406 19.000 -0.028 0.000 0.823 84 A HN 0.580 nan 8.150 nan 0.000 0.442 85 E N -0.252 119.934 120.200 -0.024 0.000 2.106 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 85 E C 1.866 178.457 176.600 -0.014 0.000 0.984 85 E CA 1.310 57.701 56.400 -0.016 0.000 0.806 85 E CB -0.134 29.556 29.700 -0.016 0.000 0.750 85 E HN 0.727 nan 8.360 nan 0.000 0.458 86 E N -0.383 119.804 120.200 -0.022 0.000 2.250 86 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 86 E C 1.682 178.262 176.600 -0.033 0.000 0.986 86 E CA 1.377 57.763 56.400 -0.024 0.000 0.849 86 E CB 0.398 30.082 29.700 -0.027 0.000 0.797 86 E HN 0.244 nan 8.360 nan 0.000 0.482 87 T N -4.194 110.337 114.554 -0.038 0.000 3.041 87 T HA 0.289 4.639 4.350 -0.000 0.000 0.276 87 T C 1.384 176.084 174.700 -0.000 0.000 0.948 87 T CA 0.355 62.432 62.100 -0.038 0.000 0.885 87 T CB 0.944 69.757 68.868 -0.091 0.000 1.175 87 T HN 0.175 nan 8.240 nan 0.000 0.529 88 G N 1.673 110.473 108.800 -0.000 0.000 2.179 88 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 88 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 88 G C -0.158 174.755 174.900 0.022 0.000 1.010 88 G CA 0.637 45.745 45.100 0.012 0.000 0.736 88 G HN 0.694 nan 8.290 nan 0.000 0.513 89 L N 0.003 121.236 121.223 0.017 0.000 2.303 89 L HA 0.860 5.200 4.340 -0.000 0.000 0.266 89 L C 0.554 177.429 176.870 0.008 0.000 1.011 89 L CA -0.477 54.380 54.840 0.030 0.000 0.818 89 L CB 2.268 44.361 42.059 0.058 0.000 1.326 89 L HN 0.412 nan 8.230 nan 0.000 0.435 90 S N -0.492 115.216 115.700 0.014 0.000 2.595 90 S HA 0.985 5.455 4.470 -0.000 0.000 0.281 90 S C -0.610 173.995 174.600 0.009 0.000 1.117 90 S CA -0.313 57.886 58.200 -0.002 0.000 0.873 90 S CB 2.459 65.655 63.200 -0.007 0.000 1.108 90 S HN 0.991 nan 8.310 nan 0.000 0.477 91 G N 0.198 108.997 108.800 -0.002 0.000 2.548 91 G HA2 0.508 4.468 3.960 -0.000 0.000 0.301 91 G HA3 0.508 4.468 3.960 -0.000 0.000 0.301 91 G C -2.262 172.639 174.900 0.001 0.000 1.349 91 G CA -0.786 44.319 45.100 0.010 0.000 0.792 91 G HN 0.646 nan 8.290 nan 0.000 0.481 92 D N 1.229 121.636 120.400 0.012 0.000 2.316 92 D HA 0.376 5.016 4.640 -0.000 0.000 0.245 92 D C 0.116 176.430 176.300 0.023 0.000 1.171 92 D CA 0.252 54.260 54.000 0.013 0.000 0.856 92 D CB 1.673 42.484 40.800 0.019 0.000 1.090 92 D HN 0.181 nan 8.370 nan 0.000 0.476 93 L N 1.817 123.054 121.223 0.022 0.000 2.307 93 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 93 L C 0.524 177.479 176.870 0.142 0.000 1.051 93 L CA -0.383 54.497 54.840 0.065 0.000 0.804 93 L CB 1.413 43.462 42.059 -0.017 0.000 1.197 93 L HN 0.122 nan 8.230 nan 0.000 0.431 94 T N 0.879 115.545 114.554 0.187 0.000 2.879 94 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 94 T C -0.878 173.882 174.700 0.099 0.000 0.993 94 T CA -0.455 61.730 62.100 0.142 0.000 0.975 94 T CB 1.060 69.944 68.868 0.027 0.000 0.981 94 T HN 0.284 nan 8.240 nan 0.000 0.439 95 Y N 3.749 123.985 120.300 -0.107 0.000 2.442 95 Y HA 0.308 4.858 4.550 -0.000 0.000 0.330 95 Y C 0.323 175.919 175.900 -0.506 0.000 1.129 95 Y CA -0.310 57.431 58.100 -0.598 0.000 1.365 95 Y CB 0.264 38.438 38.460 -0.476 0.000 1.233 95 Y HN 0.652 nan 8.280 nan 0.000 0.529 96 L N 5.594 125.945 121.223 -1.454 0.000 2.488 96 L HA 0.306 4.646 4.340 -0.000 0.000 0.186 96 L C -0.534 175.491 176.870 -1.410 0.000 1.124 96 L CA 0.151 54.159 54.840 -1.387 0.000 0.838 96 L CB 0.051 41.034 42.059 -1.793 0.000 1.107 96 L HN 0.679 nan 8.230 nan 0.000 0.494 97 F N -2.661 116.635 119.950 -1.090 0.000 2.978 97 F HA 0.548 5.075 4.527 0.000 0.000 0.324 97 F C -0.767 174.819 175.800 -0.356 0.000 1.157 97 F CA -1.117 56.514 58.000 -0.616 0.000 0.879 97 F CB 1.088 39.933 39.000 -0.257 0.000 1.364 97 F HN -0.146 nan 8.300 nan 0.000 0.465 98 S N -0.038 115.778 115.700 0.193 0.000 2.627 98 S HA 0.909 5.379 4.470 -0.000 0.000 0.283 98 S C -1.666 172.934 174.600 0.001 0.000 1.127 98 S CA -0.673 57.518 58.200 -0.014 0.000 0.863 98 S CB 2.477 65.520 63.200 -0.261 0.000 1.121 98 S HN 1.665 nan 8.310 nan 0.000 0.479 99 Y N -1.803 118.327 120.300 -0.283 0.000 2.558 99 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 99 Y C -2.023 173.676 175.900 -0.334 0.000 1.125 99 Y CA -1.871 56.081 58.100 -0.248 0.000 1.039 99 Y CB 0.458 38.846 38.460 -0.120 0.000 1.331 99 Y HN 0.582 nan 8.280 nan 0.000 0.456 100 F N 3.076 123.043 119.950 0.028 0.000 2.424 100 F HA 0.339 4.867 4.527 0.000 0.000 0.356 100 F C 1.563 177.413 175.800 0.083 0.000 1.110 100 F CA -0.362 57.607 58.000 -0.052 0.000 1.161 100 F CB 1.790 40.765 39.000 -0.042 0.000 1.115 100 F HN 0.669 nan 8.300 nan 0.000 0.507 101 V N 0.358 120.361 119.914 0.147 0.000 2.392 101 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 101 V C 0.746 176.935 176.094 0.158 0.000 1.059 101 V CA 1.943 64.368 62.300 0.208 0.000 1.051 101 V CB -0.325 31.533 31.823 0.059 0.000 0.658 101 V HN 0.712 nan 8.190 nan 0.000 0.455 102 S N 0.567 116.312 115.700 0.075 0.000 2.828 102 S HA 0.353 4.823 4.470 -0.000 0.000 0.149 102 S C -1.770 172.809 174.600 -0.036 0.000 0.924 102 S CA -0.089 58.153 58.200 0.071 0.000 1.044 102 S CB 1.145 64.444 63.200 0.164 0.000 1.595 102 S HN 0.444 nan 8.310 nan 0.000 0.454 103 P HA 0.023 nan 4.420 nan 0.000 0.226 103 P C 1.466 178.724 177.300 -0.070 0.000 1.146 103 P CA 0.905 63.935 63.100 -0.116 0.000 0.773 103 P CB -0.287 31.322 31.700 -0.152 0.000 0.772 104 G N -0.644 108.187 108.800 0.052 0.000 2.534 104 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 104 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 104 G C 0.983 176.028 174.900 0.242 0.000 1.128 104 G CA 0.598 45.779 45.100 0.134 0.000 0.784 104 G HN 0.471 nan 8.290 nan 0.000 0.542 105 F N -2.118 117.845 119.950 0.022 0.000 2.897 105 F HA 0.425 4.952 4.527 -0.000 0.000 0.377 105 F C -0.106 175.715 175.800 0.035 0.000 0.917 105 F CA 0.175 58.198 58.000 0.038 0.000 1.079 105 F CB 0.709 39.739 39.000 0.051 0.000 1.068 105 F HN -0.041 nan 8.300 nan 0.000 0.581 106 T N 1.034 115.138 114.554 -0.751 0.000 2.916 106 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 106 T C -0.284 174.254 174.700 -0.270 0.000 1.055 106 T CA 0.060 61.817 62.100 -0.571 0.000 1.009 106 T CB 1.571 69.911 68.868 -0.880 0.000 1.118 106 T HN 0.320 nan 8.240 nan 0.000 0.497 107 D N 1.429 121.764 120.400 -0.109 0.000 2.340 107 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 107 D C 0.487 176.879 176.300 0.153 0.000 1.081 107 D CA -0.229 53.781 54.000 0.016 0.000 0.842 107 D CB -0.139 40.683 40.800 0.037 0.000 0.934 107 D HN 0.692 nan 8.370 nan 0.000 0.511 108 E N 1.353 121.567 120.200 0.023 0.000 2.493 108 E HA -0.046 4.304 4.350 -0.000 0.000 0.255 108 E C -0.459 176.121 176.600 -0.032 0.000 0.999 108 E CA 0.090 56.471 56.400 -0.031 0.000 0.934 108 E CB 0.446 29.950 29.700 -0.326 0.000 0.940 108 E HN 0.054 nan 8.360 nan 0.000 0.473 109 K N 3.302 123.628 120.400 -0.123 0.000 2.292 109 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 109 K C -1.388 174.927 176.600 -0.476 0.000 0.940 109 K CA -0.590 55.413 56.287 -0.474 0.000 0.811 109 K CB 1.669 33.816 32.500 -0.588 0.000 1.120 109 K HN 0.391 nan 8.250 nan 0.000 0.428 110 T N 3.323 117.423 114.554 -0.758 0.000 2.779 110 T HA 0.280 4.630 4.350 -0.000 0.000 0.280 110 T C -1.122 173.251 174.700 -0.545 0.000 0.987 110 T CA -0.602 61.136 62.100 -0.603 0.000 0.966 110 T CB 0.514 68.869 68.868 -0.855 0.000 0.933 110 T HN 0.500 nan 8.240 nan 0.000 0.442 111 H N 0.931 119.960 119.070 -0.069 0.000 2.556 111 H HA 0.518 5.074 4.556 -0.000 0.000 0.310 111 H C -0.266 175.114 175.328 0.088 0.000 1.057 111 H CA -0.504 55.588 56.048 0.075 0.000 1.264 111 H CB 0.664 30.551 29.762 0.208 0.000 1.404 111 H HN 0.291 nan 8.280 nan 0.000 0.462 112 V N 4.924 124.817 119.914 -0.036 0.000 2.439 112 V HA 0.307 4.427 4.120 -0.000 0.000 0.282 112 V C -0.352 175.412 176.094 -0.551 0.000 1.039 112 V CA -0.526 61.685 62.300 -0.148 0.000 0.913 112 V CB 0.284 32.036 31.823 -0.119 0.000 0.983 112 V HN 0.525 nan 8.190 nan 0.000 0.460 113 F N 3.753 123.572 119.950 -0.219 0.000 2.579 113 F HA 0.706 5.233 4.527 -0.000 0.000 0.324 113 F C -0.277 175.366 175.800 -0.262 0.000 1.058 113 F CA -0.930 56.936 58.000 -0.224 0.000 0.944 113 F CB 1.920 40.873 39.000 -0.078 0.000 1.245 113 F HN 0.319 nan 8.300 nan 0.000 0.477 114 L N 2.212 123.400 121.223 -0.059 0.000 2.317 114 L HA 0.866 5.206 4.340 -0.000 0.000 0.281 114 L C -0.759 176.124 176.870 0.022 0.000 1.024 114 L CA -0.432 54.360 54.840 -0.080 0.000 0.810 114 L CB 1.154 43.141 42.059 -0.120 0.000 1.240 114 L HN 0.661 nan 8.230 nan 0.000 0.427 115 A N 4.627 127.460 122.820 0.021 0.000 2.318 115 A HA 0.803 5.123 4.320 -0.000 0.000 0.324 115 A C -0.667 176.946 177.584 0.048 0.000 1.170 115 A CA -0.500 51.556 52.037 0.031 0.000 0.810 115 A CB 0.678 19.687 19.000 0.015 0.000 1.198 115 A HN 0.806 nan 8.150 nan 0.000 0.484 116 E N 1.104 121.332 120.200 0.047 0.000 2.378 116 E HA 0.397 4.747 4.350 -0.000 0.000 0.265 116 E C -0.821 175.806 176.600 0.045 0.000 0.932 116 E CA -1.277 55.155 56.400 0.053 0.000 0.795 116 E CB 1.089 30.817 29.700 0.047 0.000 1.296 116 E HN 0.645 nan 8.360 nan 0.000 0.438 117 N N 1.024 119.750 118.700 0.044 0.000 2.714 117 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 117 N C -0.744 174.790 175.510 0.039 0.000 1.024 117 N CA 0.652 53.723 53.050 0.034 0.000 0.726 117 N CB -1.411 37.091 38.487 0.025 0.000 0.908 117 N HN 0.453 nan 8.380 nan 0.000 0.542 118 L N 0.079 121.337 121.223 0.058 0.000 2.485 118 L HA 0.088 4.428 4.340 -0.000 0.000 0.275 118 L C 1.111 178.015 176.870 0.057 0.000 1.207 118 L CA 0.495 55.378 54.840 0.073 0.000 0.855 118 L CB 0.327 42.468 42.059 0.136 0.000 1.114 118 L HN 0.274 nan 8.230 nan 0.000 0.485 119 K N 1.569 122.000 120.400 0.051 0.000 2.523 119 K HA 0.416 4.735 4.320 -0.000 0.000 0.257 119 K C -1.176 175.450 176.600 0.043 0.000 0.932 119 K CA -0.898 55.412 56.287 0.039 0.000 0.812 119 K CB 2.037 34.551 32.500 0.023 0.000 1.326 119 K HN 0.394 nan 8.250 nan 0.000 0.433 120 E N 2.314 122.540 120.200 0.043 0.000 2.217 120 E HA 0.055 4.405 4.350 -0.000 0.000 0.279 120 E C 0.498 177.114 176.600 0.027 0.000 1.068 120 E CA -0.533 55.893 56.400 0.043 0.000 0.882 120 E CB 0.974 30.703 29.700 0.048 0.000 1.039 120 E HN 0.578 nan 8.360 nan 0.000 0.418 121 V N 1.168 121.095 119.914 0.021 0.000 3.644 121 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 121 V C 0.251 176.351 176.094 0.010 0.000 1.277 121 V CA 0.508 62.815 62.300 0.012 0.000 1.096 121 V CB -0.731 31.095 31.823 0.005 0.000 0.828 121 V HN 0.709 nan 8.190 nan 0.000 0.446 132 E N 1.898 122.105 120.200 0.013 0.000 2.167 132 E HA 0.542 4.892 4.350 -0.000 0.000 0.284 132 E C -1.178 175.425 176.600 0.004 0.000 1.016 132 E CA -0.500 55.909 56.400 0.015 0.000 0.817 132 E CB 1.547 31.260 29.700 0.021 0.000 1.080 132 E HN 0.373 nan 8.360 nan 0.000 0.397 133 V N 5.393 125.304 119.914 -0.005 0.000 2.455 133 V HA 0.097 4.217 4.120 -0.000 0.000 0.273 133 V C -0.088 175.998 176.094 -0.014 0.000 1.045 133 V CA -0.317 61.950 62.300 -0.055 0.000 0.976 133 V CB 1.243 33.029 31.823 -0.062 0.000 0.993 133 V HN 0.485 nan 8.190 nan 0.000 0.475 134 V N 5.341 125.239 119.914 -0.026 0.000 2.276 134 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 134 V C -0.522 175.664 176.094 0.153 0.000 1.032 134 V CA -0.833 61.520 62.300 0.088 0.000 0.810 134 V CB 0.639 32.531 31.823 0.116 0.000 1.060 134 V HN 0.886 nan 8.190 nan 0.000 0.446 135 W N 5.280 126.656 121.300 0.126 0.000 2.356 135 W HA 0.619 5.279 4.660 -0.000 0.000 0.311 135 W C 0.174 176.785 176.519 0.153 0.000 1.328 135 W CA -0.020 57.392 57.345 0.112 0.000 1.251 135 W CB 0.855 30.346 29.460 0.052 0.000 1.280 135 W HN 0.404 nan 8.180 nan 0.000 0.524 136 M N 3.655 123.552 119.600 0.495 0.000 2.413 136 M HA 0.380 4.860 4.480 -0.000 0.000 0.287 136 M C -0.622 175.876 176.300 0.330 0.000 1.186 136 M CA -0.790 54.730 55.300 0.366 0.000 0.927 136 M CB 1.565 34.352 32.600 0.311 0.000 1.715 136 M HN 0.376 nan 8.290 nan 0.000 0.478 137 R N 3.979 124.585 120.500 0.176 0.000 2.522 137 R HA 0.132 4.472 4.340 -0.000 0.000 0.284 137 R C -2.020 174.338 176.300 0.097 0.000 1.032 137 R CA -1.169 54.969 56.100 0.065 0.000 1.049 137 R CB 0.059 30.384 30.300 0.041 0.000 0.956 137 R HN 0.398 nan 8.270 nan 0.000 0.422 138 P HA -0.181 nan 4.420 nan 0.000 0.218 138 P C 0.331 177.774 177.300 0.238 0.000 1.148 138 P CA 1.231 64.385 63.100 0.089 0.000 0.822 138 P CB 0.315 31.791 31.700 -0.375 0.000 0.784 139 E N -0.538 119.759 120.200 0.161 0.000 2.110 139 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 139 E C 1.968 178.683 176.600 0.192 0.000 0.988 139 E CA 1.012 57.575 56.400 0.271 0.000 0.804 139 E CB -0.596 29.230 29.700 0.210 0.000 0.745 139 E HN 0.307 nan 8.360 nan 0.000 0.458 140 E N 0.296 120.576 120.200 0.133 0.000 2.107 140 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 140 E C 2.085 178.728 176.600 0.071 0.000 0.982 140 E CA 1.016 57.470 56.400 0.090 0.000 0.809 140 E CB -0.331 29.411 29.700 0.071 0.000 0.756 140 E HN 0.272 nan 8.360 nan 0.000 0.459 141 A N 1.504 124.375 122.820 0.085 0.000 1.902 141 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 141 A C 2.254 179.915 177.584 0.128 0.000 1.181 141 A CA 1.302 53.341 52.037 0.003 0.000 0.623 141 A CB -0.600 18.354 19.000 -0.075 0.000 0.818 141 A HN 0.236 nan 8.150 nan 0.000 0.443 142 L N 0.075 121.465 121.223 0.278 0.000 2.056 142 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 142 L C 2.276 179.256 176.870 0.184 0.000 1.078 142 L CA 2.661 57.689 54.840 0.314 0.000 0.749 142 L CB -0.662 41.549 42.059 0.254 0.000 0.901 142 L HN 0.617 nan 8.230 nan 0.000 0.433 143 E N -0.629 119.644 120.200 0.121 0.000 2.051 143 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 143 E C 2.330 178.941 176.600 0.020 0.000 0.991 143 E CA 1.206 57.645 56.400 0.066 0.000 0.799 143 E CB -0.081 29.654 29.700 0.058 0.000 0.748 143 E HN 0.468 nan 8.360 nan 0.000 0.449 144 R N -0.404 120.094 120.500 -0.004 0.000 2.091 144 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 144 R C 2.701 178.946 176.300 -0.092 0.000 1.136 144 R CA 1.635 57.700 56.100 -0.058 0.000 0.959 144 R CB -0.623 29.622 30.300 -0.092 0.000 0.856 144 R HN 0.425 nan 8.270 nan 0.000 0.437 145 H N 1.123 120.064 119.070 -0.215 0.000 2.353 145 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 145 H C 1.733 176.997 175.328 -0.108 0.000 1.090 145 H CA 1.694 57.580 56.048 -0.269 0.000 1.327 145 H CB 0.263 29.767 29.762 -0.430 0.000 1.383 145 H HN 0.299 nan 8.280 nan 0.000 0.508 146 Q N 0.159 119.907 119.800 -0.088 0.000 2.226 146 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 146 Q C 2.199 178.122 176.000 -0.129 0.000 0.975 146 Q CA 1.017 56.757 55.803 -0.105 0.000 0.866 146 Q CB 0.071 28.810 28.738 0.002 0.000 0.915 146 Q HN 0.422 nan 8.270 nan 0.000 0.440 147 R N -0.820 119.613 120.500 -0.110 0.000 2.297 147 R HA 0.060 4.400 4.340 -0.000 0.000 0.197 147 R C 1.016 177.245 176.300 -0.118 0.000 0.943 147 R CA 0.542 56.588 56.100 -0.091 0.000 1.038 147 R CB 0.370 30.633 30.300 -0.061 0.000 0.957 147 R HN 0.355 nan 8.270 nan 0.000 0.484 148 G N 1.035 109.724 108.800 -0.185 0.000 2.148 148 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 148 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 148 G C 0.738 175.558 174.900 -0.132 0.000 0.981 148 G CA 0.477 45.469 45.100 -0.181 0.000 0.670 148 G HN 0.382 nan 8.290 nan 0.000 0.528 149 E N -0.537 119.589 120.200 -0.123 0.000 2.216 149 E HA 0.202 4.552 4.350 -0.000 0.000 0.192 149 E C 0.777 177.312 176.600 -0.107 0.000 0.988 149 E CA 1.334 57.676 56.400 -0.096 0.000 0.834 149 E CB 0.227 29.878 29.700 -0.081 0.000 0.772 149 E HN 0.710 nan 8.360 nan 0.000 0.479 150 V N 0.975 120.802 119.914 -0.144 0.000 3.087 150 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 150 V C -1.407 174.600 176.094 -0.144 0.000 1.187 150 V CA -0.776 61.425 62.300 -0.164 0.000 0.999 150 V CB 2.207 33.887 31.823 -0.238 0.000 1.049 150 V HN -0.045 nan 8.190 nan 0.000 0.431 151 E N 3.219 123.350 120.200 -0.115 0.000 2.227 151 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 151 E C -1.349 175.156 176.600 -0.157 0.000 0.990 151 E CA -0.224 56.159 56.400 -0.028 0.000 0.856 151 E CB 2.044 31.759 29.700 0.025 0.000 1.159 151 E HN 0.552 nan 8.360 nan 0.000 0.401 152 F N 0.376 120.297 119.950 -0.049 0.000 2.492 152 F HA 0.231 4.758 4.527 -0.000 0.000 0.327 152 F C 0.984 176.761 175.800 -0.038 0.000 1.079 152 F CA -0.779 57.150 58.000 -0.120 0.000 0.967 152 F CB 1.732 40.563 39.000 -0.282 0.000 1.169 152 F HN 0.322 nan 8.300 nan 0.000 0.472 153 S N 1.381 117.227 115.700 0.244 0.000 2.713 153 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 153 S C 0.786 175.450 174.600 0.106 0.000 1.161 153 S CA -0.293 57.999 58.200 0.154 0.000 0.999 153 S CB 1.574 64.861 63.200 0.145 0.000 1.039 153 S HN 0.797 nan 8.310 nan 0.000 0.548 154 A N 1.270 124.141 122.820 0.086 0.000 1.908 154 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 154 A C 2.390 179.975 177.584 0.003 0.000 1.181 154 A CA 2.361 54.406 52.037 0.012 0.000 0.627 154 A CB -2.073 16.969 19.000 0.070 0.000 0.818 154 A HN 1.183 nan 8.150 nan 0.000 0.445 155 T N -2.669 111.960 114.554 0.124 0.000 2.788 155 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 155 T C 1.908 176.668 174.700 0.101 0.000 1.044 155 T CA 1.661 63.848 62.100 0.145 0.000 1.139 155 T CB -0.961 68.011 68.868 0.174 0.000 0.867 155 T HN 0.425 nan 8.240 nan 0.000 0.454 156 G N 1.456 110.331 108.800 0.125 0.000 2.418 156 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 156 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 156 G C 1.468 176.280 174.900 -0.146 0.000 1.158 156 G CA 0.899 46.116 45.100 0.194 0.000 0.771 156 G HN 0.474 nan 8.290 nan 0.000 0.545 157 L N 0.813 121.768 121.223 -0.447 0.000 2.046 157 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 157 L C 2.889 179.572 176.870 -0.312 0.000 1.077 157 L CA 1.357 55.757 54.840 -0.734 0.000 0.747 157 L CB -0.557 41.157 42.059 -0.575 0.000 0.896 157 L HN 0.073 nan 8.230 nan 0.000 0.432 158 V N 0.188 120.002 119.914 -0.167 0.000 2.332 158 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 158 V C 2.603 178.759 176.094 0.104 0.000 1.055 158 V CA 1.834 64.102 62.300 -0.052 0.000 1.038 158 V CB -1.536 30.252 31.823 -0.059 0.000 0.651 158 V HN 0.651 nan 8.190 nan 0.000 0.450 159 G N -0.394 108.465 108.800 0.099 0.000 2.446 159 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 159 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 159 G C 1.684 176.727 174.900 0.239 0.000 1.168 159 G CA 1.247 46.441 45.100 0.156 0.000 0.771 159 G HN 0.380 nan 8.290 nan 0.000 0.551 160 V N 0.987 121.016 119.914 0.193 0.000 2.295 160 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 160 V C 2.928 179.239 176.094 0.362 0.000 1.049 160 V CA 1.560 64.032 62.300 0.285 0.000 1.024 160 V CB -0.444 31.439 31.823 0.100 0.000 0.648 160 V HN 0.341 nan 8.190 nan 0.000 0.447 161 L N -1.495 119.822 121.223 0.157 0.000 2.093 161 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 161 L C 2.489 179.451 176.870 0.153 0.000 1.085 161 L CA 1.859 56.764 54.840 0.108 0.000 0.755 161 L CB -0.701 41.344 42.059 -0.023 0.000 0.904 161 L HN 0.390 nan 8.230 nan 0.000 0.435 162 Y N -0.082 120.308 120.300 0.149 0.000 2.181 162 Y HA -0.369 4.181 4.550 -0.000 0.000 0.288 162 Y C 2.705 178.726 175.900 0.201 0.000 1.146 162 Y CA 1.764 60.004 58.100 0.234 0.000 1.164 162 Y CB -0.463 38.200 38.460 0.338 0.000 0.982 162 Y HN 0.165 nan 8.280 nan 0.000 0.515 163 Y N 0.062 120.465 120.300 0.172 0.000 2.097 163 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 163 Y C 2.614 178.452 175.900 -0.103 0.000 1.152 163 Y CA 2.432 60.553 58.100 0.035 0.000 1.136 163 Y CB -1.013 37.470 38.460 0.038 0.000 0.975 163 Y HN 0.221 nan 8.280 nan 0.000 0.498 164 H N -0.474 118.516 119.070 -0.133 0.000 2.456 164 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 164 H C 2.183 177.272 175.328 -0.398 0.000 1.079 164 H CA 1.146 57.032 56.048 -0.270 0.000 1.322 164 H CB -0.188 29.547 29.762 -0.044 0.000 1.388 164 H HN 0.563 nan 8.280 nan 0.000 0.538 165 A N 0.008 122.588 122.820 -0.399 0.000 1.903 165 A HA 0.032 4.352 4.320 -0.000 0.000 0.213 165 A C 1.518 178.492 177.584 -1.018 0.000 1.185 165 A CA 0.747 52.298 52.037 -0.809 0.000 0.628 165 A CB -0.191 18.112 19.000 -1.162 0.000 0.830 165 A HN 0.275 nan 8.150 nan 0.000 0.446 166 F N -1.956 117.737 119.950 -0.428 0.000 2.817 166 F HA 0.352 4.879 4.527 -0.000 0.000 0.333 166 F C 1.028 176.631 175.800 -0.327 0.000 1.085 166 F CA -0.108 57.651 58.000 -0.403 0.000 1.170 166 F CB 0.642 39.310 39.000 -0.553 0.000 1.066 166 F HN -0.038 nan 8.300 nan 0.000 0.564 167 L N -0.109 120.967 121.223 -0.244 0.000 2.728 167 L HA 0.305 4.645 4.340 -0.000 0.000 0.238 167 L C 0.935 177.634 176.870 -0.284 0.000 1.143 167 L CA 0.052 54.795 54.840 -0.162 0.000 0.937 167 L CB -0.024 42.065 42.059 0.049 0.000 1.225 167 L HN -0.027 nan 8.230 nan 0.000 0.507 168 R N 0.000 120.249 120.500 -0.418 0.000 2.786 168 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 168 R CA 0.000 55.900 56.100 -0.333 0.000 0.921 168 R CB 0.000 30.064 30.300 -0.393 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535