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 2flz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVYMVYVSQD RLTPSAKHAV AKAITDAHRG LTGTQHFLAQ VNFNEQPAGN DATA SEQUENCE VFLGGVQQGG DTIFVHGLHR EGRSADLKGQ LAQRIVDDVS VAAEIDRKHI DATA SEQUENCE WVYFGEMPAQ QMVEYGRFLP QPGHEGEWFD NLSSDERAFM ETNVDVS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.125 177.300 -0.291 0.000 1.155 1 P CA 0.000 62.905 63.100 -0.326 0.000 0.800 1 P CB 0.000 31.333 31.700 -0.611 0.000 0.726 2 V N 1.107 120.811 119.914 -0.349 0.000 2.483 2 V HA 0.363 4.483 4.120 0.000 0.000 0.297 2 V C -1.157 174.697 176.094 -0.400 0.000 1.027 2 V CA -0.433 61.702 62.300 -0.275 0.000 0.855 2 V CB 1.493 33.181 31.823 -0.225 0.000 0.995 2 V HN 0.513 nan 8.190 nan 0.000 0.424 3 Y N 4.822 124.998 120.300 -0.206 0.000 2.417 3 Y HA 0.504 5.055 4.550 0.000 0.000 0.336 3 Y C 0.382 176.105 175.900 -0.296 0.000 0.961 3 Y CA -0.831 57.148 58.100 -0.201 0.000 1.215 3 Y CB 1.384 39.748 38.460 -0.160 0.000 1.120 3 Y HN 0.423 nan 8.280 nan 0.000 0.499 4 M N 4.463 123.935 119.600 -0.214 0.000 2.146 4 M HA 0.241 4.721 4.480 0.000 0.000 0.352 4 M C -0.733 175.279 176.300 -0.480 0.000 1.343 4 M CA -0.430 54.638 55.300 -0.386 0.000 1.115 4 M CB 0.524 32.918 32.600 -0.342 0.000 1.657 4 M HN 0.220 nan 8.290 nan 0.000 0.471 5 V N 5.871 125.439 119.914 -0.577 0.000 2.350 5 V HA 0.310 4.430 4.120 0.000 0.000 0.285 5 V C -0.893 174.993 176.094 -0.347 0.000 1.014 5 V CA -0.740 61.317 62.300 -0.405 0.000 0.831 5 V CB 0.557 32.103 31.823 -0.462 0.000 1.000 5 V HN 0.589 nan 8.190 nan 0.000 0.433 6 Y N 4.611 124.920 120.300 0.016 0.000 2.383 6 Y HA 0.625 5.175 4.550 0.000 0.000 0.344 6 Y C 0.377 176.343 175.900 0.109 0.000 0.986 6 Y CA -0.629 57.523 58.100 0.087 0.000 1.175 6 Y CB 1.529 40.063 38.460 0.124 0.000 1.152 6 Y HN 0.565 nan 8.280 nan 0.000 0.511 7 V N -1.171 118.875 119.914 0.220 0.000 3.160 7 V HA 0.699 4.819 4.120 0.000 0.000 0.310 7 V C -0.279 175.874 176.094 0.097 0.000 1.181 7 V CA -1.164 61.225 62.300 0.148 0.000 1.047 7 V CB 1.820 33.731 31.823 0.147 0.000 1.068 7 V HN 0.539 nan 8.190 nan 0.000 0.441 8 S N 0.996 116.723 115.700 0.044 0.000 2.632 8 S HA 0.375 4.845 4.470 0.000 0.000 0.271 8 S C -0.161 174.444 174.600 0.007 0.000 1.260 8 S CA -0.455 57.755 58.200 0.017 0.000 1.010 8 S CB 0.846 64.036 63.200 -0.017 0.000 0.965 8 S HN 0.803 nan 8.310 nan 0.000 0.534 9 Q N 1.987 121.790 119.800 0.003 0.000 2.304 9 Q HA -0.021 4.319 4.340 0.000 0.000 0.301 9 Q C -0.086 175.901 176.000 -0.022 0.000 1.063 9 Q CA 0.673 56.472 55.803 -0.006 0.000 0.947 9 Q CB -0.213 28.522 28.738 -0.004 0.000 1.201 9 Q HN 0.864 nan 8.270 nan 0.000 0.389 10 D N 0.580 120.960 120.400 -0.032 0.000 2.692 10 D HA -0.258 4.382 4.640 0.000 0.000 0.233 10 D C 0.461 176.736 176.300 -0.042 0.000 1.172 10 D CA 0.851 54.827 54.000 -0.041 0.000 0.636 10 D CB -0.415 40.366 40.800 -0.033 0.000 1.028 10 D HN 0.457 nan 8.370 nan 0.000 0.419 11 R N 0.115 120.588 120.500 -0.045 0.000 2.225 11 R HA 0.358 4.698 4.340 0.000 0.000 0.194 11 R C -0.087 176.183 176.300 -0.050 0.000 0.957 11 R CA 0.523 56.597 56.100 -0.042 0.000 1.042 11 R CB 0.601 30.880 30.300 -0.034 0.000 1.004 11 R HN 0.466 nan 8.270 nan 0.000 0.509 12 L N 2.200 123.378 121.223 -0.076 0.000 2.325 12 L HA 0.431 4.771 4.340 0.000 0.000 0.281 12 L C -0.092 176.700 176.870 -0.130 0.000 1.004 12 L CA -0.978 53.796 54.840 -0.110 0.000 0.823 12 L CB 1.938 43.890 42.059 -0.179 0.000 1.236 12 L HN 0.140 nan 8.230 nan 0.000 0.415 13 T N -0.536 113.960 114.554 -0.096 0.000 2.828 13 T HA 0.242 4.592 4.350 0.000 0.000 0.290 13 T C -1.852 172.784 174.700 -0.107 0.000 1.019 13 T CA -1.485 60.565 62.100 -0.083 0.000 1.031 13 T CB 1.170 70.008 68.868 -0.051 0.000 1.001 13 T HN 0.288 nan 8.240 nan 0.000 0.531 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 1.968 179.241 177.300 -0.044 0.000 1.154 14 P CA 1.513 64.563 63.100 -0.083 0.000 0.865 14 P CB -0.151 31.519 31.700 -0.050 0.000 0.789 15 S N -1.068 114.622 115.700 -0.016 0.000 2.356 15 S HA -0.188 4.282 4.470 0.000 0.000 0.223 15 S C 1.977 176.583 174.600 0.010 0.000 1.032 15 S CA 1.513 59.725 58.200 0.021 0.000 1.005 15 S CB -1.054 62.150 63.200 0.007 0.000 0.867 15 S HN 0.086 nan 8.310 nan 0.000 0.449 16 A N 1.022 123.823 122.820 -0.033 0.000 1.930 16 A HA -0.019 4.301 4.320 0.000 0.000 0.217 16 A C 2.137 179.688 177.584 -0.056 0.000 1.175 16 A CA 1.488 53.502 52.037 -0.038 0.000 0.627 16 A CB -0.499 18.470 19.000 -0.052 0.000 0.815 16 A HN 0.630 nan 8.150 nan 0.000 0.443 17 K N -1.360 118.938 120.400 -0.170 0.000 2.057 17 K HA -0.173 4.147 4.320 0.000 0.000 0.207 17 K C 2.040 178.677 176.600 0.062 0.000 1.049 17 K CA 1.515 57.586 56.287 -0.360 0.000 0.931 17 K CB -0.360 31.699 32.500 -0.735 0.000 0.714 17 K HN 0.801 nan 8.250 nan 0.000 0.440 18 H N -0.032 119.022 119.070 -0.026 0.000 2.353 18 H HA -0.107 4.449 4.556 0.000 0.000 0.300 18 H C 1.991 177.357 175.328 0.064 0.000 1.090 18 H CA 0.980 57.056 56.048 0.046 0.000 1.327 18 H CB 0.180 29.952 29.762 0.018 0.000 1.383 18 H HN 0.257 nan 8.280 nan 0.000 0.508 19 A N 0.356 123.214 122.820 0.063 0.000 1.883 19 A HA -0.153 4.168 4.320 0.000 0.000 0.217 19 A C 2.659 180.277 177.584 0.058 0.000 1.186 19 A CA 1.719 53.748 52.037 -0.014 0.000 0.624 19 A CB -0.942 18.050 19.000 -0.013 0.000 0.822 19 A HN 0.317 nan 8.150 nan 0.000 0.444 20 V N -0.101 119.890 119.914 0.128 0.000 2.295 20 V HA -0.268 3.852 4.120 0.000 0.000 0.246 20 V C 3.082 179.273 176.094 0.162 0.000 1.049 20 V CA 2.040 64.443 62.300 0.171 0.000 1.024 20 V CB -1.363 30.644 31.823 0.306 0.000 0.648 20 V HN 0.638 nan 8.190 nan 0.000 0.447 21 A N -0.358 122.623 122.820 0.268 0.000 1.883 21 A HA -0.279 4.041 4.320 0.000 0.000 0.217 21 A C 2.312 179.956 177.584 0.100 0.000 1.186 21 A CA 2.208 54.352 52.037 0.177 0.000 0.624 21 A CB -0.495 18.680 19.000 0.291 0.000 0.822 21 A HN 0.544 nan 8.150 nan 0.000 0.444 22 K N -0.547 119.927 120.400 0.123 0.000 2.026 22 K HA -0.085 4.235 4.320 0.000 0.000 0.208 22 K C 2.391 179.003 176.600 0.020 0.000 1.048 22 K CA 1.112 57.440 56.287 0.069 0.000 0.929 22 K CB -0.367 32.131 32.500 -0.003 0.000 0.713 22 K HN 0.456 nan 8.250 nan 0.000 0.439 23 A N 1.895 124.720 122.820 0.009 0.000 1.865 23 A HA -0.190 4.130 4.320 0.000 0.000 0.217 23 A C 2.094 179.645 177.584 -0.055 0.000 1.191 23 A CA 1.419 53.449 52.037 -0.011 0.000 0.623 23 A CB -0.543 18.459 19.000 0.003 0.000 0.826 23 A HN 0.112 nan 8.150 nan 0.000 0.444 24 I N 0.128 120.638 120.570 -0.100 0.000 2.127 24 I HA -0.206 3.965 4.170 0.000 0.000 0.241 24 I C 2.593 178.558 176.117 -0.253 0.000 1.075 24 I CA 2.215 63.363 61.300 -0.253 0.000 1.334 24 I CB -2.064 35.695 38.000 -0.403 0.000 1.040 24 I HN 0.285 nan 8.210 nan 0.000 0.405 25 T N 0.834 115.288 114.554 -0.167 0.000 2.684 25 T HA -0.182 4.168 4.350 0.000 0.000 0.267 25 T C 1.546 176.142 174.700 -0.173 0.000 1.036 25 T CA 1.688 63.703 62.100 -0.143 0.000 1.148 25 T CB -0.304 68.531 68.868 -0.056 0.000 0.863 25 T HN 0.271 nan 8.240 nan 0.000 0.436 26 D N 1.232 121.571 120.400 -0.101 0.000 2.117 26 D HA 0.007 4.647 4.640 0.000 0.000 0.197 26 D C 2.382 178.633 176.300 -0.083 0.000 0.987 26 D CA 1.208 55.160 54.000 -0.081 0.000 0.829 26 D CB -0.541 40.269 40.800 0.017 0.000 0.961 26 D HN 0.405 nan 8.370 nan 0.000 0.460 27 A N 0.311 123.093 122.820 -0.063 0.000 1.877 27 A HA -0.251 4.069 4.320 0.000 0.000 0.216 27 A C 2.067 179.616 177.584 -0.060 0.000 1.186 27 A CA 2.047 54.057 52.037 -0.046 0.000 0.620 27 A CB -0.969 18.015 19.000 -0.026 0.000 0.822 27 A HN 0.320 nan 8.150 nan 0.000 0.443 28 H N -0.383 118.595 119.070 -0.153 0.000 2.267 28 H HA -0.173 4.383 4.556 0.000 0.000 0.297 28 H C 2.276 177.496 175.328 -0.180 0.000 1.080 28 H CA 2.408 58.367 56.048 -0.150 0.000 1.278 28 H CB -0.080 29.606 29.762 -0.126 0.000 1.365 28 H HN 0.387 nan 8.280 nan 0.000 0.489 29 R N 0.414 120.824 120.500 -0.150 0.000 2.096 29 R HA -0.085 4.255 4.340 0.000 0.000 0.240 29 R C 2.561 178.757 176.300 -0.173 0.000 1.139 29 R CA 1.972 57.939 56.100 -0.222 0.000 0.952 29 R CB -1.265 28.792 30.300 -0.405 0.000 0.854 29 R HN 0.471 nan 8.270 nan 0.000 0.436 30 G N -0.186 108.535 108.800 -0.132 0.000 2.418 30 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 30 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 30 G C 1.353 176.189 174.900 -0.106 0.000 1.158 30 G CA 0.945 45.991 45.100 -0.090 0.000 0.771 30 G HN 0.356 nan 8.290 nan 0.000 0.545 31 L N 0.637 121.772 121.223 -0.146 0.000 2.477 31 L HA 0.150 4.490 4.340 0.000 0.000 0.220 31 L C 2.811 179.561 176.870 -0.201 0.000 1.106 31 L CA 1.403 56.157 54.840 -0.144 0.000 0.851 31 L CB 0.338 42.328 42.059 -0.115 0.000 0.994 31 L HN 0.390 nan 8.230 nan 0.000 0.462 32 T N -5.831 108.541 114.554 -0.302 0.000 2.978 32 T HA 0.303 4.653 4.350 0.000 0.000 0.248 32 T C 1.578 176.147 174.700 -0.218 0.000 1.018 32 T CA 0.557 62.465 62.100 -0.321 0.000 1.026 32 T CB 0.827 69.351 68.868 -0.574 0.000 1.032 32 T HN 0.257 nan 8.240 nan 0.000 0.485 33 G N 1.157 109.841 108.800 -0.192 0.000 2.225 33 G HA2 -0.259 3.702 3.960 0.000 0.000 0.254 33 G HA3 -0.259 3.702 3.960 0.000 0.000 0.254 33 G C 0.325 175.137 174.900 -0.147 0.000 0.988 33 G CA 0.228 45.247 45.100 -0.136 0.000 0.625 33 G HN 0.745 nan 8.290 nan 0.000 0.527 34 T N 2.203 116.653 114.554 -0.173 0.000 2.937 34 T HA 0.367 4.717 4.350 0.000 0.000 0.316 34 T C 0.787 175.359 174.700 -0.213 0.000 1.079 34 T CA 0.476 62.476 62.100 -0.168 0.000 1.131 34 T CB 0.576 69.396 68.868 -0.081 0.000 1.000 34 T HN 0.509 nan 8.240 nan 0.000 0.549 35 Q N 1.689 121.285 119.800 -0.341 0.000 2.373 35 Q HA 0.109 4.449 4.340 0.000 0.000 0.255 35 Q C 0.895 176.614 176.000 -0.469 0.000 0.980 35 Q CA -0.408 55.108 55.803 -0.479 0.000 0.882 35 Q CB 0.576 28.774 28.738 -0.899 0.000 1.249 35 Q HN 0.676 nan 8.270 nan 0.000 0.438 36 H N 1.493 120.358 119.070 -0.341 0.000 2.289 36 H HA -0.233 4.324 4.556 0.000 0.000 0.294 36 H C 1.506 176.765 175.328 -0.115 0.000 1.095 36 H CA 2.596 58.548 56.048 -0.159 0.000 1.256 36 H CB -0.242 29.498 29.762 -0.037 0.000 1.359 36 H HN 0.742 nan 8.280 nan 0.000 0.487 37 F N -1.462 118.589 119.950 0.169 0.000 2.494 37 F HA 0.001 4.528 4.527 0.000 0.000 0.298 37 F C 1.457 177.415 175.800 0.264 0.000 1.106 37 F CA 0.379 58.487 58.000 0.180 0.000 1.452 37 F CB -0.551 38.517 39.000 0.114 0.000 1.085 37 F HN 0.023 nan 8.300 nan 0.000 0.569 38 L N 0.571 121.754 121.223 -0.068 0.000 2.558 38 L HA 0.426 4.766 4.340 0.000 0.000 0.225 38 L C 0.979 177.832 176.870 -0.029 0.000 1.128 38 L CA -0.412 54.457 54.840 0.049 0.000 0.868 38 L CB -1.037 40.899 42.059 -0.204 0.000 1.006 38 L HN 0.259 nan 8.230 nan 0.000 0.454 39 A N -0.097 122.692 122.820 -0.051 0.000 2.288 39 A HA 0.583 4.903 4.320 0.000 0.000 0.320 39 A C -0.258 177.309 177.584 -0.027 0.000 1.217 39 A CA -0.377 51.602 52.037 -0.096 0.000 0.840 39 A CB 0.630 19.543 19.000 -0.146 0.000 1.179 39 A HN 0.236 nan 8.150 nan 0.000 0.504 40 Q N 1.985 121.761 119.800 -0.040 0.000 2.309 40 Q HA 0.658 4.998 4.340 0.000 0.000 0.264 40 Q C -1.824 174.163 176.000 -0.021 0.000 1.008 40 Q CA -0.554 55.227 55.803 -0.037 0.000 0.853 40 Q CB 1.882 30.571 28.738 -0.082 0.000 1.314 40 Q HN 0.485 nan 8.270 nan 0.000 0.448 41 V N 4.467 124.342 119.914 -0.066 0.000 2.376 41 V HA 0.345 4.465 4.120 0.000 0.000 0.287 41 V C -0.658 175.279 176.094 -0.261 0.000 1.015 41 V CA -0.874 61.320 62.300 -0.177 0.000 0.834 41 V CB 1.546 33.243 31.823 -0.210 0.000 1.001 41 V HN 0.751 nan 8.190 nan 0.000 0.428 42 N N 4.209 122.715 118.700 -0.323 0.000 2.476 42 N HA 0.418 5.158 4.740 0.000 0.000 0.257 42 N C -1.202 174.081 175.510 -0.378 0.000 0.970 42 N CA -0.368 52.524 53.050 -0.262 0.000 0.938 42 N CB 1.090 39.462 38.487 -0.191 0.000 1.144 42 N HN 0.403 nan 8.380 nan 0.000 0.500 43 F N 1.993 121.880 119.950 -0.104 0.000 2.444 43 F HA 0.267 4.794 4.527 0.000 0.000 0.360 43 F C 1.164 176.889 175.800 -0.124 0.000 1.106 43 F CA -0.302 57.630 58.000 -0.114 0.000 1.170 43 F CB 0.437 39.402 39.000 -0.059 0.000 1.113 43 F HN 0.215 nan 8.300 nan 0.000 0.521 44 N N 4.376 123.045 118.700 -0.051 0.000 2.501 44 N HA 0.172 4.912 4.740 0.000 0.000 0.245 44 N C -0.826 174.741 175.510 0.094 0.000 0.974 44 N CA -0.442 52.596 53.050 -0.019 0.000 0.941 44 N CB 1.078 39.482 38.487 -0.138 0.000 1.122 44 N HN 0.645 nan 8.380 nan 0.000 0.507 45 E N 1.755 122.016 120.200 0.102 0.000 2.231 45 E HA 0.307 4.657 4.350 0.000 0.000 0.277 45 E C -0.439 176.215 176.600 0.090 0.000 0.999 45 E CA -0.583 55.875 56.400 0.096 0.000 0.827 45 E CB 1.582 31.316 29.700 0.057 0.000 1.101 45 E HN 0.331 nan 8.360 nan 0.000 0.393 46 Q N 1.199 121.049 119.800 0.082 0.000 2.501 46 Q HA 0.415 4.755 4.340 0.000 0.000 0.288 46 Q C -2.586 173.436 176.000 0.037 0.000 1.051 46 Q CA -2.266 53.576 55.803 0.065 0.000 0.788 46 Q CB 1.686 30.473 28.738 0.081 0.000 1.469 46 Q HN 0.303 nan 8.270 nan 0.000 0.416 47 P HA 0.112 nan 4.420 nan 0.000 0.269 47 P C -1.006 176.289 177.300 -0.007 0.000 1.209 47 P CA 0.030 63.135 63.100 0.009 0.000 0.776 47 P CB 0.437 32.144 31.700 0.012 0.000 0.876 48 A N 2.573 125.378 122.820 -0.024 0.000 2.511 48 A HA 0.458 4.778 4.320 0.000 0.000 0.242 48 A C 1.410 178.954 177.584 -0.066 0.000 1.069 48 A CA 0.842 52.849 52.037 -0.051 0.000 0.763 48 A CB -1.194 17.773 19.000 -0.055 0.000 1.001 48 A HN 0.843 nan 8.150 nan 0.000 0.498 49 G N 1.719 110.448 108.800 -0.117 0.000 2.211 49 G HA2 -0.187 3.773 3.960 0.000 0.000 0.201 49 G HA3 -0.187 3.773 3.960 0.000 0.000 0.201 49 G C 0.541 175.354 174.900 -0.145 0.000 0.997 49 G CA 0.398 45.400 45.100 -0.164 0.000 0.652 49 G HN 0.645 nan 8.290 nan 0.000 0.500 50 N N -0.036 118.627 118.700 -0.061 0.000 2.353 50 N HA 0.271 5.011 4.740 0.000 0.000 0.185 50 N C 0.523 176.070 175.510 0.063 0.000 1.098 50 N CA 0.612 53.698 53.050 0.060 0.000 0.872 50 N CB 0.671 39.191 38.487 0.055 0.000 0.970 50 N HN 0.358 nan 8.380 nan 0.000 0.467 51 V N 1.248 121.088 119.914 -0.124 0.000 2.427 51 V HA 0.409 4.529 4.120 0.000 0.000 0.286 51 V C -0.598 175.315 176.094 -0.301 0.000 1.034 51 V CA -0.574 61.644 62.300 -0.137 0.000 0.893 51 V CB 1.067 32.777 31.823 -0.189 0.000 0.982 51 V HN -0.074 nan 8.190 nan 0.000 0.452 52 F N 4.481 124.341 119.950 -0.151 0.000 2.529 52 F HA 0.648 5.176 4.527 0.000 0.000 0.320 52 F C -0.233 175.481 175.800 -0.144 0.000 1.118 52 F CA -0.595 57.335 58.000 -0.117 0.000 0.915 52 F CB 1.852 40.800 39.000 -0.086 0.000 1.161 52 F HN 0.168 nan 8.300 nan 0.000 0.445 53 L N 2.622 123.868 121.223 0.038 0.000 2.349 53 L HA 0.488 4.828 4.340 0.000 0.000 0.278 53 L C 0.786 177.708 176.870 0.086 0.000 0.996 53 L CA -0.722 54.133 54.840 0.026 0.000 0.825 53 L CB 1.665 43.729 42.059 0.009 0.000 1.243 53 L HN 0.935 nan 8.230 nan 0.000 0.412 54 G N 2.105 110.960 108.800 0.092 0.000 2.212 54 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 54 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 54 G C 0.953 175.904 174.900 0.084 0.000 1.002 54 G CA 0.738 45.887 45.100 0.081 0.000 0.729 54 G HN 1.365 nan 8.290 nan 0.000 0.517 55 G N -3.197 105.678 108.800 0.125 0.000 2.194 55 G HA2 -0.025 3.935 3.960 0.000 0.000 0.236 55 G HA3 -0.025 3.935 3.960 0.000 0.000 0.236 55 G C 0.334 175.398 174.900 0.274 0.000 0.987 55 G CA 0.368 45.559 45.100 0.152 0.000 0.635 55 G HN 1.592 nan 8.290 nan 0.000 0.520 56 V N 2.810 122.845 119.914 0.200 0.000 2.385 56 V HA 0.475 4.595 4.120 0.000 0.000 0.269 56 V C 0.853 176.935 176.094 -0.021 0.000 1.043 56 V CA 0.044 62.415 62.300 0.118 0.000 0.906 56 V CB 1.319 33.169 31.823 0.045 0.000 0.995 56 V HN 0.692 nan 8.190 nan 0.000 0.467 57 Q N 5.303 124.982 119.800 -0.202 0.000 2.337 57 Q HA 0.243 4.583 4.340 0.000 0.000 0.270 57 Q C -0.271 175.446 176.000 -0.472 0.000 1.002 57 Q CA -0.059 55.197 55.803 -0.912 0.000 0.888 57 Q CB 0.859 29.040 28.738 -0.928 0.000 1.222 57 Q HN 0.641 nan 8.270 nan 0.000 0.400 58 Q N 1.949 121.454 119.800 -0.491 0.000 2.162 58 Q HA 0.543 4.883 4.340 0.000 0.000 0.197 58 Q C 0.054 175.924 176.000 -0.216 0.000 1.013 58 Q CA -0.030 55.616 55.803 -0.261 0.000 1.040 58 Q CB 1.198 29.806 28.738 -0.216 0.000 1.114 58 Q HN 0.884 nan 8.270 nan 0.000 0.547 59 G N -1.231 107.483 108.800 -0.144 0.000 2.857 59 G HA2 0.425 4.385 3.960 0.000 0.000 0.217 59 G HA3 0.425 4.385 3.960 0.000 0.000 0.217 59 G C 0.285 175.116 174.900 -0.114 0.000 1.357 59 G CA -0.232 44.798 45.100 -0.117 0.000 1.033 59 G HN 0.551 nan 8.290 nan 0.000 0.571 60 G N -1.135 107.607 108.800 -0.097 0.000 3.210 60 G HA2 0.225 4.186 3.960 0.000 0.000 0.220 60 G HA3 0.225 4.186 3.960 0.000 0.000 0.220 60 G C 0.143 174.977 174.900 -0.111 0.000 1.200 60 G CA 0.145 45.193 45.100 -0.087 0.000 0.834 60 G HN 0.398 nan 8.290 nan 0.000 0.524 61 D N 0.524 120.820 120.400 -0.174 0.000 2.491 61 D HA 0.167 4.807 4.640 0.000 0.000 0.228 61 D C 0.625 176.765 176.300 -0.266 0.000 1.183 61 D CA 0.085 53.911 54.000 -0.291 0.000 0.827 61 D CB 0.509 40.975 40.800 -0.556 0.000 0.989 61 D HN 0.223 nan 8.370 nan 0.000 0.494 62 T N -1.345 113.145 114.554 -0.107 0.000 2.895 62 T HA 0.709 5.060 4.350 0.000 0.000 0.283 62 T C -0.169 174.553 174.700 0.037 0.000 1.014 62 T CA -0.794 61.292 62.100 -0.023 0.000 1.037 62 T CB 2.092 70.900 68.868 -0.099 0.000 1.006 62 T HN -0.194 nan 8.240 nan 0.000 0.468 63 I N 1.982 122.620 120.570 0.112 0.000 2.534 63 I HA 0.473 4.643 4.170 0.000 0.000 0.288 63 I C -1.066 175.217 176.117 0.276 0.000 1.077 63 I CA -0.781 60.627 61.300 0.181 0.000 1.051 63 I CB 1.983 40.094 38.000 0.184 0.000 1.234 63 I HN 0.805 nan 8.210 nan 0.000 0.425 64 F N 6.779 126.793 119.950 0.107 0.000 2.477 64 F HA 0.759 5.286 4.527 0.000 0.000 0.335 64 F C -1.156 174.780 175.800 0.227 0.000 1.130 64 F CA -0.906 57.166 58.000 0.119 0.000 0.948 64 F CB 1.178 40.170 39.000 -0.012 0.000 1.154 64 F HN 0.119 nan 8.300 nan 0.000 0.439 65 V N 6.349 126.257 119.914 -0.010 0.000 2.347 65 V HA 0.198 4.318 4.120 0.000 0.000 0.280 65 V C -0.596 175.321 176.094 -0.294 0.000 1.021 65 V CA -0.476 61.755 62.300 -0.116 0.000 0.847 65 V CB 1.259 33.147 31.823 0.109 0.000 0.990 65 V HN 0.763 nan 8.190 nan 0.000 0.444 66 H N 3.969 122.753 119.070 -0.477 0.000 2.638 66 H HA 0.593 5.149 4.556 0.000 0.000 0.303 66 H C 0.204 175.487 175.328 -0.075 0.000 1.034 66 H CA -0.591 55.276 56.048 -0.302 0.000 1.225 66 H CB 1.245 30.816 29.762 -0.320 0.000 1.394 66 H HN 0.788 nan 8.280 nan 0.000 0.477 67 G N 4.917 113.806 108.800 0.149 0.000 2.332 67 G HA2 0.394 4.354 3.960 0.000 0.000 0.310 67 G HA3 0.394 4.354 3.960 0.000 0.000 0.310 67 G C -0.977 173.571 174.900 -0.587 0.000 1.123 67 G CA -0.601 44.303 45.100 -0.327 0.000 0.873 67 G HN 0.409 nan 8.290 nan 0.000 0.460 68 L N 3.119 123.946 121.223 -0.660 0.000 2.295 68 L HA 0.446 4.786 4.340 0.000 0.000 0.281 68 L C 0.283 176.970 176.870 -0.304 0.000 1.018 68 L CA -1.062 53.498 54.840 -0.466 0.000 0.841 68 L CB 0.143 41.983 42.059 -0.365 0.000 1.218 68 L HN 0.633 nan 8.230 nan 0.000 0.424 69 H N 1.667 120.567 119.070 -0.285 0.000 2.771 69 H HA 0.621 5.177 4.556 0.000 0.000 0.344 69 H C -0.259 174.986 175.328 -0.138 0.000 1.260 69 H CA -1.245 54.662 56.048 -0.235 0.000 1.276 69 H CB 1.864 31.481 29.762 -0.242 0.000 1.881 69 H HN 0.336 nan 8.280 nan 0.000 0.615 70 R N 0.843 121.369 120.500 0.043 0.000 2.459 70 R HA 0.131 4.471 4.340 0.000 0.000 0.281 70 R C -0.294 176.013 176.300 0.012 0.000 1.050 70 R CA -0.497 55.604 56.100 0.002 0.000 1.055 70 R CB 0.932 31.215 30.300 -0.028 0.000 1.045 70 R HN 0.575 nan 8.270 nan 0.000 0.495 71 E N -0.179 120.024 120.200 0.006 0.000 2.404 71 E HA 0.123 4.473 4.350 0.000 0.000 0.261 71 E C 0.719 177.320 176.600 0.002 0.000 1.074 71 E CA 0.818 57.223 56.400 0.009 0.000 0.917 71 E CB 0.748 30.452 29.700 0.006 0.000 0.965 71 E HN 0.867 nan 8.360 nan 0.000 0.433 72 G N 1.897 110.700 108.800 0.006 0.000 2.901 72 G HA2 -0.151 3.809 3.960 0.000 0.000 0.194 72 G HA3 -0.151 3.809 3.960 0.000 0.000 0.194 72 G C -0.105 174.794 174.900 -0.002 0.000 1.020 72 G CA -0.670 44.430 45.100 -0.001 0.000 0.787 72 G HN 0.304 nan 8.290 nan 0.000 0.477 73 R N 1.886 122.385 120.500 -0.003 0.000 2.560 73 R HA 0.669 5.009 4.340 0.000 0.000 0.270 73 R C 0.838 177.147 176.300 0.015 0.000 1.074 73 R CA 0.186 56.282 56.100 -0.006 0.000 1.140 73 R CB 0.273 30.561 30.300 -0.021 0.000 1.073 73 R HN 0.660 nan 8.270 nan 0.000 0.527 74 S N -0.437 115.271 115.700 0.012 0.000 2.645 74 S HA 0.343 4.814 4.470 0.000 0.000 0.266 74 S C 1.260 175.883 174.600 0.039 0.000 1.258 74 S CA -0.221 57.991 58.200 0.021 0.000 0.990 74 S CB 1.234 64.442 63.200 0.012 0.000 0.967 74 S HN 0.634 nan 8.310 nan 0.000 0.556 75 A N 0.516 123.359 122.820 0.039 0.000 1.933 75 A HA -0.088 4.232 4.320 0.000 0.000 0.218 75 A C 1.790 179.406 177.584 0.053 0.000 1.175 75 A CA 1.933 54.000 52.037 0.050 0.000 0.628 75 A CB -1.301 17.720 19.000 0.035 0.000 0.814 75 A HN 0.976 nan 8.150 nan 0.000 0.444 76 D N -0.271 120.150 120.400 0.036 0.000 2.097 76 D HA -0.156 4.484 4.640 0.000 0.000 0.195 76 D C 1.833 178.156 176.300 0.039 0.000 0.989 76 D CA 1.454 55.473 54.000 0.031 0.000 0.827 76 D CB -0.253 40.558 40.800 0.017 0.000 0.966 76 D HN 0.363 nan 8.370 nan 0.000 0.456 77 L N -0.031 121.211 121.223 0.032 0.000 2.093 77 L HA -0.105 4.235 4.340 0.000 0.000 0.208 77 L C 2.189 179.103 176.870 0.072 0.000 1.085 77 L CA 1.291 56.146 54.840 0.026 0.000 0.755 77 L CB -0.170 41.883 42.059 -0.009 0.000 0.904 77 L HN -0.050 nan 8.230 nan 0.000 0.435 78 K N -0.382 120.087 120.400 0.115 0.000 2.057 78 K HA -0.098 4.222 4.320 0.000 0.000 0.206 78 K C 2.007 178.774 176.600 0.279 0.000 1.050 78 K CA 1.174 57.610 56.287 0.247 0.000 0.935 78 K CB -0.540 32.126 32.500 0.277 0.000 0.715 78 K HN 0.540 nan 8.250 nan 0.000 0.439 79 G N 1.319 110.213 108.800 0.158 0.000 2.446 79 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 79 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 79 G C 1.357 176.319 174.900 0.104 0.000 1.168 79 G CA 0.642 45.807 45.100 0.108 0.000 0.771 79 G HN 0.318 nan 8.290 nan 0.000 0.551 80 Q N -0.478 119.376 119.800 0.091 0.000 2.084 80 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 80 Q C 2.565 178.627 176.000 0.104 0.000 0.978 80 Q CA 0.768 56.614 55.803 0.071 0.000 0.844 80 Q CB -0.276 28.487 28.738 0.042 0.000 0.898 80 Q HN 0.438 nan 8.270 nan 0.000 0.426 81 L N 0.216 121.536 121.223 0.162 0.000 2.012 81 L HA -0.228 4.112 4.340 0.000 0.000 0.210 81 L C 2.310 179.378 176.870 0.330 0.000 1.073 81 L CA 1.430 56.411 54.840 0.235 0.000 0.748 81 L CB -0.507 41.725 42.059 0.290 0.000 0.891 81 L HN 0.242 nan 8.230 nan 0.000 0.431 82 A N -0.613 122.418 122.820 0.351 0.000 1.865 82 A HA -0.325 3.996 4.320 0.000 0.000 0.217 82 A C 2.089 179.716 177.584 0.071 0.000 1.191 82 A CA 1.972 54.072 52.037 0.106 0.000 0.623 82 A CB -0.747 18.190 19.000 -0.106 0.000 0.826 82 A HN 0.542 nan 8.150 nan 0.000 0.444 83 Q N -0.113 119.726 119.800 0.065 0.000 2.096 83 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 83 Q C 2.142 178.171 176.000 0.050 0.000 0.982 83 Q CA 2.443 58.272 55.803 0.042 0.000 0.850 83 Q CB -0.341 28.417 28.738 0.034 0.000 0.901 83 Q HN 0.591 nan 8.270 nan 0.000 0.422 84 R N -0.191 120.347 120.500 0.065 0.000 2.096 84 R HA -0.024 4.316 4.340 0.000 0.000 0.235 84 R C 2.072 178.404 176.300 0.053 0.000 1.127 84 R CA 1.638 57.769 56.100 0.051 0.000 0.968 84 R CB -0.553 29.776 30.300 0.047 0.000 0.861 84 R HN 0.464 nan 8.270 nan 0.000 0.440 85 I N -0.236 120.384 120.570 0.083 0.000 2.315 85 I HA -0.233 3.937 4.170 0.000 0.000 0.248 85 I C 1.917 178.069 176.117 0.059 0.000 1.117 85 I CA 0.878 62.219 61.300 0.068 0.000 1.404 85 I CB -0.106 37.971 38.000 0.129 0.000 1.071 85 I HN 0.035 nan 8.210 nan 0.000 0.419 86 V N 0.818 120.768 119.914 0.061 0.000 2.261 86 V HA -0.285 3.835 4.120 0.000 0.000 0.246 86 V C 2.087 178.212 176.094 0.052 0.000 1.047 86 V CA 2.009 64.345 62.300 0.060 0.000 1.015 86 V CB -0.654 31.195 31.823 0.044 0.000 0.642 86 V HN 0.405 nan 8.190 nan 0.000 0.446 87 D N 0.171 120.595 120.400 0.040 0.000 2.097 87 D HA -0.166 4.474 4.640 0.000 0.000 0.195 87 D C 1.885 178.204 176.300 0.033 0.000 0.989 87 D CA 1.599 55.619 54.000 0.033 0.000 0.827 87 D CB -0.416 40.399 40.800 0.025 0.000 0.966 87 D HN 0.414 nan 8.370 nan 0.000 0.456 88 D N 0.239 120.657 120.400 0.029 0.000 2.144 88 D HA -0.081 4.559 4.640 0.000 0.000 0.200 88 D C 2.285 178.603 176.300 0.031 0.000 0.978 88 D CA 0.316 54.329 54.000 0.023 0.000 0.833 88 D CB -0.233 40.574 40.800 0.011 0.000 0.961 88 D HN 0.066 nan 8.370 nan 0.000 0.470 89 V N 0.386 120.325 119.914 0.042 0.000 2.453 89 V HA -0.177 3.943 4.120 0.000 0.000 0.247 89 V C 2.544 178.678 176.094 0.066 0.000 1.048 89 V CA 1.511 63.846 62.300 0.059 0.000 1.049 89 V CB -0.392 31.475 31.823 0.074 0.000 0.672 89 V HN 0.187 nan 8.190 nan 0.000 0.457 90 S N -0.182 115.558 115.700 0.066 0.000 2.365 90 S HA -0.201 4.269 4.470 0.000 0.000 0.225 90 S C 1.974 176.605 174.600 0.052 0.000 1.039 90 S CA 2.174 60.415 58.200 0.068 0.000 1.033 90 S CB -0.191 63.046 63.200 0.061 0.000 0.887 90 S HN 0.336 nan 8.310 nan 0.000 0.447 91 V N 1.801 121.739 119.914 0.040 0.000 2.323 91 V HA -0.056 4.064 4.120 0.000 0.000 0.244 91 V C 2.841 178.951 176.094 0.027 0.000 1.041 91 V CA 1.701 64.018 62.300 0.029 0.000 1.025 91 V CB -1.317 30.518 31.823 0.021 0.000 0.656 91 V HN 0.607 nan 8.190 nan 0.000 0.451 92 A N -0.176 122.662 122.820 0.030 0.000 1.933 92 A HA -0.052 4.269 4.320 0.000 0.000 0.218 92 A C 2.193 179.797 177.584 0.033 0.000 1.175 92 A CA 2.054 54.107 52.037 0.028 0.000 0.628 92 A CB -0.530 18.491 19.000 0.035 0.000 0.814 92 A HN 0.597 nan 8.150 nan 0.000 0.444 93 A N -1.483 121.364 122.820 0.046 0.000 2.267 93 A HA 0.353 4.673 4.320 0.000 0.000 0.213 93 A C 0.515 178.118 177.584 0.032 0.000 1.192 93 A CA 0.609 52.672 52.037 0.043 0.000 0.851 93 A CB -0.277 18.763 19.000 0.067 0.000 0.881 93 A HN 0.525 nan 8.150 nan 0.000 0.494 94 E N -1.444 118.776 120.200 0.034 0.000 2.252 94 E HA -0.217 4.134 4.350 0.000 0.000 0.199 94 E C -0.748 175.877 176.600 0.042 0.000 1.352 94 E CA 0.701 57.119 56.400 0.032 0.000 0.682 94 E CB -1.448 28.262 29.700 0.018 0.000 1.142 94 E HN 0.576 nan 8.360 nan 0.000 0.367 95 I N 0.339 120.948 120.570 0.065 0.000 2.607 95 I HA 0.199 4.369 4.170 0.000 0.000 0.290 95 I C -0.438 175.761 176.117 0.137 0.000 1.129 95 I CA -0.700 60.658 61.300 0.097 0.000 1.042 95 I CB 1.569 39.623 38.000 0.089 0.000 1.242 95 I HN 0.067 nan 8.210 nan 0.000 0.421 96 D N 6.089 126.607 120.400 0.195 0.000 2.455 96 D HA 0.035 4.675 4.640 0.000 0.000 0.241 96 D C 1.145 177.525 176.300 0.133 0.000 1.138 96 D CA 0.049 54.137 54.000 0.146 0.000 0.877 96 D CB 1.148 42.027 40.800 0.131 0.000 1.187 96 D HN 0.723 nan 8.370 nan 0.000 0.451 97 R N 3.492 124.036 120.500 0.074 0.000 2.200 97 R HA -0.169 4.171 4.340 0.000 0.000 0.234 97 R C 1.742 178.071 176.300 0.049 0.000 1.127 97 R CA 1.261 57.403 56.100 0.070 0.000 0.989 97 R CB -0.300 30.024 30.300 0.040 0.000 0.869 97 R HN 0.418 nan 8.270 nan 0.000 0.459 98 K N 0.093 120.477 120.400 -0.026 0.000 2.280 98 K HA -0.133 4.187 4.320 0.000 0.000 0.202 98 K C 0.820 177.398 176.600 -0.036 0.000 1.047 98 K CA 1.283 57.517 56.287 -0.088 0.000 0.942 98 K CB -0.215 32.171 32.500 -0.190 0.000 0.739 98 K HN 0.371 nan 8.250 nan 0.000 0.457 99 H N 0.485 119.642 119.070 0.146 0.000 2.533 99 H HA 0.260 4.816 4.556 0.000 0.000 0.271 99 H C 0.094 175.585 175.328 0.272 0.000 1.000 99 H CA 0.194 56.352 56.048 0.185 0.000 1.149 99 H CB 0.026 29.852 29.762 0.108 0.000 1.375 99 H HN 0.169 nan 8.280 nan 0.000 0.582 100 I N 0.876 121.672 120.570 0.377 0.000 2.378 100 I HA 0.126 4.296 4.170 0.000 0.000 0.291 100 I C -0.788 175.612 176.117 0.472 0.000 0.992 100 I CA -0.604 60.928 61.300 0.385 0.000 1.154 100 I CB 1.169 39.306 38.000 0.227 0.000 1.315 100 I HN -0.094 nan 8.210 nan 0.000 0.448 101 W N 5.571 126.952 121.300 0.135 0.000 2.666 101 W HA 0.699 5.359 4.660 0.000 0.000 0.334 101 W C -0.851 175.820 176.519 0.253 0.000 1.051 101 W CA -0.891 56.536 57.345 0.137 0.000 1.224 101 W CB 1.591 31.052 29.460 0.001 0.000 1.405 101 W HN -0.029 nan 8.180 nan 0.000 0.513 102 V N 3.508 123.664 119.914 0.403 0.000 2.668 102 V HA 0.432 4.552 4.120 0.000 0.000 0.304 102 V C -1.126 175.241 176.094 0.454 0.000 1.071 102 V CA -1.313 61.170 62.300 0.305 0.000 0.894 102 V CB 1.497 33.352 31.823 0.054 0.000 1.008 102 V HN 0.496 nan 8.190 nan 0.000 0.425 103 Y N 3.462 123.880 120.300 0.198 0.000 2.425 103 Y HA 0.607 5.157 4.550 0.000 0.000 0.344 103 Y C -0.565 175.477 175.900 0.237 0.000 0.969 103 Y CA -0.974 57.225 58.100 0.166 0.000 1.052 103 Y CB 2.668 41.303 38.460 0.293 0.000 1.215 103 Y HN 0.495 nan 8.280 nan 0.000 0.451 104 F N 1.488 121.577 119.950 0.231 0.000 2.449 104 F HA 0.532 5.059 4.527 0.000 0.000 0.342 104 F C 0.484 176.280 175.800 -0.008 0.000 1.127 104 F CA -0.943 57.055 58.000 -0.002 0.000 0.975 104 F CB 1.890 40.858 39.000 -0.054 0.000 1.146 104 F HN 0.549 nan 8.300 nan 0.000 0.444 105 G N 3.118 111.987 108.800 0.115 0.000 2.416 105 G HA2 0.587 4.547 3.960 0.000 0.000 0.329 105 G HA3 0.587 4.547 3.960 0.000 0.000 0.329 105 G C -1.359 173.502 174.900 -0.065 0.000 1.173 105 G CA -0.445 44.704 45.100 0.081 0.000 0.929 105 G HN 0.623 nan 8.290 nan 0.000 0.475 106 E N 0.642 120.837 120.200 -0.009 0.000 2.244 106 E HA 0.675 5.025 4.350 0.000 0.000 0.266 106 E C -0.575 176.024 176.600 -0.002 0.000 0.914 106 E CA -0.565 55.828 56.400 -0.012 0.000 0.794 106 E CB 2.495 32.207 29.700 0.019 0.000 1.210 106 E HN 0.412 nan 8.360 nan 0.000 0.414 107 M N 1.049 120.647 119.600 -0.003 0.000 2.569 107 M HA 0.379 4.860 4.480 0.000 0.000 0.279 107 M C -2.731 173.573 176.300 0.007 0.000 1.253 107 M CA -2.101 53.201 55.300 0.004 0.000 0.867 107 M CB 2.531 35.130 32.600 -0.001 0.000 1.727 107 M HN 0.169 nan 8.290 nan 0.000 0.467 108 P HA 0.193 nan 4.420 nan 0.000 0.276 108 P C -0.288 177.026 177.300 0.022 0.000 1.230 108 P CA 0.003 63.110 63.100 0.010 0.000 0.776 108 P CB 0.793 32.499 31.700 0.009 0.000 0.888 109 A N 4.004 126.831 122.820 0.012 0.000 1.908 109 A HA -0.225 4.095 4.320 0.000 0.000 0.218 109 A C 1.729 179.370 177.584 0.095 0.000 1.181 109 A CA 1.371 53.426 52.037 0.029 0.000 0.627 109 A CB -1.146 17.849 19.000 -0.007 0.000 0.818 109 A HN 0.653 nan 8.150 nan 0.000 0.445 110 Q N 0.362 120.191 119.800 0.047 0.000 2.561 110 Q HA -0.189 4.151 4.340 0.000 0.000 0.217 110 Q C 0.801 176.872 176.000 0.117 0.000 0.980 110 Q CA 1.370 57.180 55.803 0.012 0.000 0.927 110 Q CB -0.682 27.993 28.738 -0.106 0.000 0.980 110 Q HN 0.985 nan 8.270 nan 0.000 0.525 111 Q N -0.811 119.108 119.800 0.199 0.000 2.089 111 Q HA 0.438 4.778 4.340 0.000 0.000 0.248 111 Q C -0.539 175.577 176.000 0.193 0.000 0.828 111 Q CA -0.178 55.773 55.803 0.246 0.000 1.102 111 Q CB 0.477 29.286 28.738 0.120 0.000 1.221 111 Q HN 0.143 nan 8.270 nan 0.000 0.455 112 M N 1.578 121.304 119.600 0.209 0.000 2.259 112 M HA 0.505 4.985 4.480 0.000 0.000 0.304 112 M C -1.415 174.880 176.300 -0.009 0.000 1.019 112 M CA -0.881 54.457 55.300 0.064 0.000 0.922 112 M CB 2.778 35.395 32.600 0.029 0.000 1.600 112 M HN -0.046 nan 8.290 nan 0.000 0.433 113 V N 3.057 122.898 119.914 -0.121 0.000 2.540 113 V HA 0.507 4.627 4.120 0.000 0.000 0.302 113 V C -0.549 175.492 176.094 -0.089 0.000 1.035 113 V CA -0.596 61.582 62.300 -0.204 0.000 0.873 113 V CB 2.090 33.693 31.823 -0.366 0.000 0.992 113 V HN 0.803 nan 8.190 nan 0.000 0.428 114 E N 3.275 123.481 120.200 0.010 0.000 2.272 114 E HA 0.498 4.848 4.350 0.000 0.000 0.269 114 E C -1.178 175.552 176.600 0.217 0.000 0.877 114 E CA -0.893 55.525 56.400 0.031 0.000 0.755 114 E CB 2.029 31.783 29.700 0.091 0.000 1.192 114 E HN 0.629 nan 8.360 nan 0.000 0.422 115 Y N 1.075 121.472 120.300 0.161 0.000 3.825 115 Y HA -0.280 4.270 4.550 0.000 0.000 0.221 115 Y C 1.168 177.126 175.900 0.096 0.000 1.195 115 Y CA 1.269 59.483 58.100 0.190 0.000 1.699 115 Y CB -1.945 36.694 38.460 0.299 0.000 1.531 115 Y HN 1.038 nan 8.280 nan 0.000 0.640 116 G N -0.203 108.659 108.800 0.103 0.000 2.168 116 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 116 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 116 G C 0.307 175.207 174.900 0.000 0.000 0.977 116 G CA 0.636 45.749 45.100 0.023 0.000 0.659 116 G HN 0.885 nan 8.290 nan 0.000 0.533 117 R N -1.627 118.911 120.500 0.063 0.000 2.836 117 R HA 0.749 5.089 4.340 0.000 0.000 0.269 117 R C -0.595 175.727 176.300 0.037 0.000 1.010 117 R CA -1.273 54.867 56.100 0.067 0.000 0.930 117 R CB 0.817 31.250 30.300 0.221 0.000 1.218 117 R HN 0.018 nan 8.270 nan 0.000 0.473 118 F N 1.176 121.281 119.950 0.258 0.000 2.484 118 F HA 0.153 4.681 4.527 0.000 0.000 0.360 118 F C 0.696 176.664 175.800 0.280 0.000 1.101 118 F CA -0.410 57.719 58.000 0.215 0.000 1.251 118 F CB 0.511 39.603 39.000 0.152 0.000 1.132 118 F HN 0.233 nan 8.300 nan 0.000 0.570 119 L N 5.964 127.330 121.223 0.238 0.000 2.452 119 L HA 0.292 4.632 4.340 0.000 0.000 0.267 119 L C -1.849 174.970 176.870 -0.086 0.000 1.188 119 L CA -2.091 52.707 54.840 -0.071 0.000 0.821 119 L CB -0.242 41.761 42.059 -0.092 0.000 1.102 119 L HN 0.372 nan 8.230 nan 0.000 0.470 120 P HA 0.159 nan 4.420 nan 0.000 0.281 120 P C -1.277 175.957 177.300 -0.110 0.000 1.264 120 P CA -0.808 62.208 63.100 -0.141 0.000 0.824 120 P CB 0.750 32.354 31.700 -0.160 0.000 1.092 121 Q N 0.637 120.364 119.800 -0.122 0.000 2.364 121 Q HA 0.190 4.530 4.340 0.000 0.000 0.267 121 Q C -1.990 173.996 176.000 -0.022 0.000 0.999 121 Q CA -1.419 54.302 55.803 -0.137 0.000 0.886 121 Q CB -0.943 27.614 28.738 -0.303 0.000 1.243 121 Q HN 0.327 nan 8.270 nan 0.000 0.415 122 P HA -0.089 nan 4.420 nan 0.000 0.261 122 P C 0.395 177.782 177.300 0.144 0.000 1.165 122 P CA 1.347 64.464 63.100 0.028 0.000 0.759 122 P CB 0.198 31.894 31.700 -0.005 0.000 0.772 123 G N 2.424 111.274 108.800 0.084 0.000 2.149 123 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 123 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 123 G C 0.450 175.344 174.900 -0.011 0.000 1.018 123 G CA -0.255 44.871 45.100 0.044 0.000 0.728 123 G HN 0.765 nan 8.290 nan 0.000 0.508 124 H N -0.717 118.356 119.070 0.005 0.000 3.367 124 H HA 0.048 4.604 4.556 0.000 0.000 0.257 124 H C 1.785 177.177 175.328 0.108 0.000 1.201 124 H CA 0.292 56.376 56.048 0.059 0.000 1.102 124 H CB 0.537 30.337 29.762 0.063 0.000 1.656 124 H HN 0.559 nan 8.280 nan 0.000 0.662 125 E N 1.058 121.339 120.200 0.134 0.000 2.147 125 E HA -0.156 4.194 4.350 0.000 0.000 0.199 125 E C 2.100 178.897 176.600 0.328 0.000 1.005 125 E CA 1.099 57.578 56.400 0.132 0.000 0.810 125 E CB -0.498 29.193 29.700 -0.016 0.000 0.736 125 E HN 0.422 nan 8.360 nan 0.000 0.460 126 G N 2.506 111.437 108.800 0.217 0.000 2.545 126 G HA2 -0.374 3.586 3.960 0.000 0.000 0.217 126 G HA3 -0.374 3.586 3.960 0.000 0.000 0.217 126 G C 1.520 176.595 174.900 0.291 0.000 1.218 126 G CA 1.341 46.576 45.100 0.224 0.000 0.787 126 G HN 0.545 nan 8.290 nan 0.000 0.571 127 E N -0.905 119.447 120.200 0.253 0.000 2.274 127 E HA -0.125 4.225 4.350 0.000 0.000 0.194 127 E C 2.114 178.896 176.600 0.303 0.000 0.996 127 E CA 0.685 57.224 56.400 0.231 0.000 0.840 127 E CB -0.421 29.389 29.700 0.183 0.000 0.772 127 E HN 0.621 nan 8.360 nan 0.000 0.491 128 W N 0.919 122.332 121.300 0.189 0.000 2.354 128 W HA -0.194 4.466 4.660 0.000 0.000 0.315 128 W C 1.820 178.481 176.519 0.235 0.000 1.206 128 W CA 1.688 59.153 57.345 0.200 0.000 1.290 128 W CB -0.497 29.095 29.460 0.220 0.000 1.152 128 W HN 0.119 nan 8.180 nan 0.000 0.489 129 F N 1.480 121.647 119.950 0.362 0.000 2.234 129 F HA -0.124 4.404 4.527 0.000 0.000 0.299 129 F C 2.057 177.854 175.800 -0.005 0.000 1.087 129 F CA 2.272 60.349 58.000 0.127 0.000 1.340 129 F CB -0.908 38.299 39.000 0.345 0.000 1.031 129 F HN -0.066 nan 8.300 nan 0.000 0.500 130 D N -0.491 119.980 120.400 0.119 0.000 2.178 130 D HA -0.176 4.464 4.640 0.000 0.000 0.202 130 D C 1.625 177.865 176.300 -0.099 0.000 0.974 130 D CA 1.466 55.460 54.000 -0.010 0.000 0.841 130 D CB -0.361 40.483 40.800 0.073 0.000 0.953 130 D HN 0.397 nan 8.370 nan 0.000 0.478 131 N N -1.030 117.616 118.700 -0.091 0.000 2.463 131 N HA 0.017 4.757 4.740 0.000 0.000 0.181 131 N C -0.430 174.953 175.510 -0.212 0.000 1.078 131 N CA -0.390 52.588 53.050 -0.119 0.000 0.902 131 N CB 0.284 38.730 38.487 -0.069 0.000 0.970 131 N HN 0.098 nan 8.380 nan 0.000 0.451 132 L N 1.063 122.083 121.223 -0.337 0.000 2.467 132 L HA 0.076 4.416 4.340 0.000 0.000 0.270 132 L C 1.011 177.686 176.870 -0.324 0.000 1.205 132 L CA -0.066 54.534 54.840 -0.401 0.000 0.828 132 L CB 0.632 42.338 42.059 -0.588 0.000 1.101 132 L HN 0.063 nan 8.230 nan 0.000 0.479 133 S N 0.611 116.155 115.700 -0.260 0.000 2.614 133 S HA 0.173 4.643 4.470 0.000 0.000 0.265 133 S C 1.152 175.617 174.600 -0.226 0.000 1.303 133 S CA -0.168 57.911 58.200 -0.201 0.000 1.000 133 S CB 0.819 63.931 63.200 -0.148 0.000 0.935 133 S HN 0.520 nan 8.310 nan 0.000 0.551 134 S N 0.857 116.451 115.700 -0.176 0.000 2.447 134 S HA -0.087 4.383 4.470 0.000 0.000 0.233 134 S C 1.325 175.848 174.600 -0.128 0.000 1.006 134 S CA 0.985 59.087 58.200 -0.162 0.000 0.957 134 S CB -0.516 62.616 63.200 -0.114 0.000 0.773 134 S HN 0.744 nan 8.310 nan 0.000 0.507 135 D N 1.576 121.910 120.400 -0.110 0.000 2.097 135 D HA -0.106 4.534 4.640 0.000 0.000 0.197 135 D C 2.026 178.284 176.300 -0.070 0.000 0.984 135 D CA 1.107 55.062 54.000 -0.075 0.000 0.826 135 D CB -0.149 40.605 40.800 -0.076 0.000 0.973 135 D HN 0.649 nan 8.370 nan 0.000 0.460 136 E N 1.009 121.136 120.200 -0.122 0.000 2.204 136 E HA -0.120 4.230 4.350 0.000 0.000 0.194 136 E C 2.046 178.547 176.600 -0.166 0.000 0.989 136 E CA 0.516 56.843 56.400 -0.122 0.000 0.824 136 E CB -0.192 29.403 29.700 -0.175 0.000 0.756 136 E HN 0.193 nan 8.360 nan 0.000 0.477 137 R N 0.976 121.327 120.500 -0.249 0.000 2.062 137 R HA 0.041 4.381 4.340 0.000 0.000 0.226 137 R C 2.536 178.746 176.300 -0.151 0.000 1.125 137 R CA 1.166 57.087 56.100 -0.297 0.000 0.966 137 R CB -0.358 29.631 30.300 -0.518 0.000 0.861 137 R HN 0.194 nan 8.270 nan 0.000 0.433 138 A N 0.695 123.457 122.820 -0.097 0.000 1.940 138 A HA -0.214 4.106 4.320 0.000 0.000 0.219 138 A C 1.984 179.551 177.584 -0.029 0.000 1.176 138 A CA 1.251 53.262 52.037 -0.044 0.000 0.631 138 A CB -0.673 18.317 19.000 -0.017 0.000 0.814 138 A HN 0.401 nan 8.150 nan 0.000 0.446 139 F N -0.031 119.831 119.950 -0.146 0.000 2.113 139 F HA -0.157 4.371 4.527 0.000 0.000 0.297 139 F C 2.342 178.027 175.800 -0.191 0.000 1.103 139 F CA 2.057 59.983 58.000 -0.123 0.000 1.248 139 F CB -0.177 38.763 39.000 -0.101 0.000 0.999 139 F HN 0.146 nan 8.300 nan 0.000 0.475 140 M N 0.065 119.400 119.600 -0.440 0.000 2.159 140 M HA -0.216 4.264 4.480 0.000 0.000 0.263 140 M C 1.803 177.747 176.300 -0.593 0.000 1.063 140 M CA 1.828 56.632 55.300 -0.827 0.000 1.110 140 M CB -0.497 31.337 32.600 -1.277 0.000 1.374 140 M HN 0.137 nan 8.290 nan 0.000 0.411 141 E N -0.295 119.680 120.200 -0.375 0.000 2.338 141 E HA -0.136 4.214 4.350 0.000 0.000 0.197 141 E C 1.860 178.412 176.600 -0.080 0.000 1.007 141 E CA 1.563 57.883 56.400 -0.134 0.000 0.849 141 E CB -0.188 29.492 29.700 -0.032 0.000 0.774 141 E HN 0.605 nan 8.360 nan 0.000 0.506 142 T N -0.992 113.467 114.554 -0.158 0.000 3.035 142 T HA -0.038 4.312 4.350 0.000 0.000 0.268 142 T C 1.025 175.678 174.700 -0.077 0.000 1.109 142 T CA 0.385 62.415 62.100 -0.117 0.000 1.119 142 T CB 0.008 68.775 68.868 -0.167 0.000 0.900 142 T HN -0.093 nan 8.240 nan 0.000 0.503 143 N N 2.117 120.780 118.700 -0.062 0.000 3.324 143 N HA 0.385 5.125 4.740 0.000 0.000 0.302 143 N C -0.887 174.717 175.510 0.157 0.000 1.360 143 N CA -0.090 52.991 53.050 0.051 0.000 1.190 143 N CB 1.195 39.747 38.487 0.107 0.000 1.462 143 N HN 0.476 nan 8.380 nan 0.000 0.532 144 V N -0.891 119.085 119.914 0.103 0.000 2.711 144 V HA 0.449 4.569 4.120 0.000 0.000 0.304 144 V C -1.722 174.384 176.094 0.019 0.000 1.097 144 V CA -0.836 61.518 62.300 0.090 0.000 0.906 144 V CB 2.777 34.650 31.823 0.082 0.000 1.015 144 V HN 0.077 nan 8.190 nan 0.000 0.427 145 D N 4.710 125.119 120.400 0.016 0.000 2.425 145 D HA 0.425 5.066 4.640 0.000 0.000 0.240 145 D C 0.315 176.566 176.300 -0.083 0.000 1.080 145 D CA -0.120 53.897 54.000 0.028 0.000 0.836 145 D CB 2.150 43.044 40.800 0.157 0.000 1.125 145 D HN 0.814 nan 8.370 nan 0.000 0.525 146 V N 1.830 121.683 119.914 -0.102 0.000 3.043 146 V HA 0.266 4.386 4.120 0.000 0.000 0.357 146 V C 0.950 177.014 176.094 -0.050 0.000 1.372 146 V CA -0.678 61.542 62.300 -0.133 0.000 1.214 146 V CB -0.196 31.538 31.823 -0.149 0.000 1.224 146 V HN 0.348 nan 8.190 nan 0.000 0.507 147 S N 0.000 115.686 115.700 -0.023 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 147 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517