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 1hx3_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVAGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.569 176.600 -0.052 0.000 1.382 4 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 4 E CB 0.000 29.646 29.700 -0.091 0.000 0.812 5 H N -0.619 118.443 119.070 -0.014 0.000 2.797 5 H HA 0.823 5.369 4.556 -0.017 0.000 0.362 5 H C -0.518 174.788 175.328 -0.036 0.000 1.183 5 H CA -0.994 55.034 56.048 -0.034 0.000 1.197 5 H CB 1.871 31.619 29.762 -0.022 0.000 1.835 5 H HN 0.255 nan 8.280 nan 0.000 0.567 6 V N -0.515 119.507 119.914 0.180 0.000 2.769 6 V HA 0.505 4.595 4.120 -0.050 0.000 0.312 6 V C -0.137 176.072 176.094 0.192 0.000 1.061 6 V CA -1.135 61.241 62.300 0.128 0.000 0.931 6 V CB 1.611 33.333 31.823 -0.169 0.000 1.010 6 V HN 0.683 nan 8.190 nan 0.000 0.433 7 I N 4.130 124.835 120.570 0.225 0.000 2.325 7 I HA 0.350 4.490 4.170 -0.050 0.000 0.291 7 I C -0.060 176.126 176.117 0.116 0.000 1.019 7 I CA -0.321 61.066 61.300 0.144 0.000 1.302 7 I CB 1.253 39.344 38.000 0.152 0.000 1.401 7 I HN 0.489 nan 8.210 nan 0.000 0.485 8 L N 7.279 128.532 121.223 0.051 0.000 2.397 8 L HA 0.406 4.716 4.340 -0.050 0.000 0.271 8 L C -0.291 176.599 176.870 0.033 0.000 1.148 8 L CA -0.225 54.639 54.840 0.040 0.000 0.825 8 L CB 0.642 42.698 42.059 -0.005 0.000 1.117 8 L HN 0.440 nan 8.230 nan 0.000 0.456 9 L N 2.725 123.965 121.223 0.029 0.000 2.341 9 L HA 0.477 4.787 4.340 -0.050 0.000 0.267 9 L C -0.014 176.856 176.870 -0.000 0.000 1.009 9 L CA -0.631 54.217 54.840 0.013 0.000 0.819 9 L CB 1.939 44.003 42.059 0.008 0.000 1.323 9 L HN 0.722 nan 8.230 nan 0.000 0.425 10 N N 0.869 119.568 118.700 -0.002 0.000 2.620 10 N HA 0.417 5.127 4.740 -0.050 0.000 0.307 10 N C 1.141 176.645 175.510 -0.009 0.000 1.316 10 N CA -0.149 52.897 53.050 -0.006 0.000 0.931 10 N CB 0.761 39.245 38.487 -0.004 0.000 1.116 10 N HN 0.584 nan 8.380 nan 0.000 0.573 11 A N -0.396 122.419 122.820 -0.008 0.000 1.894 11 A HA -0.299 3.991 4.320 -0.050 0.000 0.220 11 A C 1.398 178.977 177.584 -0.007 0.000 1.237 11 A CA 1.780 53.812 52.037 -0.008 0.000 0.660 11 A CB -1.146 17.852 19.000 -0.004 0.000 0.835 11 A HN 0.824 nan 8.150 nan 0.000 0.461 12 Q N -1.927 117.871 119.800 -0.003 0.000 2.171 12 Q HA 0.453 4.763 4.340 -0.050 0.000 0.217 12 Q C 0.818 176.818 176.000 0.000 0.000 0.995 12 Q CA 0.010 55.813 55.803 0.000 0.000 0.979 12 Q CB 0.942 29.683 28.738 0.005 0.000 1.152 12 Q HN 0.287 nan 8.270 nan 0.000 0.525 13 G N 0.546 109.349 108.800 0.005 0.000 3.318 13 G HA2 0.150 4.080 3.960 -0.050 0.000 0.230 13 G HA3 0.150 4.080 3.960 -0.050 0.000 0.230 13 G C -0.294 174.616 174.900 0.016 0.000 1.317 13 G CA -0.212 44.893 45.100 0.009 0.000 1.197 13 G HN 0.287 nan 8.290 nan 0.000 0.514 14 V N 1.605 121.526 119.914 0.012 0.000 2.405 14 V HA 0.149 4.239 4.120 -0.050 0.000 0.264 14 V C -1.857 174.245 176.094 0.014 0.000 1.048 14 V CA -1.682 60.626 62.300 0.014 0.000 0.966 14 V CB 1.273 33.101 31.823 0.009 0.000 1.015 14 V HN 0.094 nan 8.190 nan 0.000 0.477 15 P HA 0.068 nan 4.420 nan 0.000 0.264 15 P C 0.853 178.156 177.300 0.005 0.000 1.193 15 P CA 0.416 63.527 63.100 0.019 0.000 0.763 15 P CB 0.575 32.291 31.700 0.026 0.000 0.810 16 T N 0.151 114.704 114.554 -0.001 0.000 2.959 16 T HA 0.495 4.815 4.350 -0.050 0.000 0.254 16 T C 0.681 175.368 174.700 -0.023 0.000 1.003 16 T CA 0.306 62.399 62.100 -0.011 0.000 0.950 16 T CB 0.120 68.982 68.868 -0.010 0.000 1.090 16 T HN 0.509 nan 8.240 nan 0.000 0.503 17 G N 0.731 109.513 108.800 -0.030 0.000 2.321 17 G HA2 0.486 4.417 3.960 -0.050 0.000 0.296 17 G HA3 0.486 4.417 3.960 -0.050 0.000 0.296 17 G C -1.273 173.583 174.900 -0.073 0.000 1.287 17 G CA -0.136 44.931 45.100 -0.054 0.000 0.846 17 G HN 0.741 nan 8.290 nan 0.000 0.508 18 T N -2.108 112.379 114.554 -0.112 0.000 2.883 18 T HA 0.833 5.153 4.350 -0.050 0.000 0.296 18 T C -0.870 173.769 174.700 -0.102 0.000 1.117 18 T CA -0.779 61.237 62.100 -0.141 0.000 1.006 18 T CB 1.999 70.644 68.868 -0.371 0.000 1.191 18 T HN 0.778 nan 8.240 nan 0.000 0.508 19 L N 0.601 121.781 121.223 -0.071 0.000 2.424 19 L HA 0.544 4.854 4.340 -0.050 0.000 0.258 19 L C -0.247 176.613 176.870 -0.017 0.000 0.995 19 L CA -1.184 53.618 54.840 -0.064 0.000 0.821 19 L CB 2.306 44.297 42.059 -0.112 0.000 1.383 19 L HN 0.751 nan 8.230 nan 0.000 0.410 20 E N 2.477 122.675 120.200 -0.003 0.000 2.414 20 E HA -0.043 4.278 4.350 -0.050 0.000 0.263 20 E C 0.513 177.121 176.600 0.012 0.000 1.000 20 E CA 0.281 56.700 56.400 0.032 0.000 0.914 20 E CB 1.276 30.997 29.700 0.035 0.000 0.948 20 E HN 0.568 nan 8.360 nan 0.000 0.444 21 K N 4.190 124.602 120.400 0.021 0.000 2.000 21 K HA -0.281 4.009 4.320 -0.050 0.000 0.218 21 K C 1.793 178.472 176.600 0.131 0.000 1.053 21 K CA 1.774 58.065 56.287 0.006 0.000 0.946 21 K CB -0.373 32.117 32.500 -0.016 0.000 0.723 21 K HN 0.577 nan 8.250 nan 0.000 0.446 22 Y N 0.368 120.674 120.300 0.010 0.000 2.165 22 Y HA -0.229 4.285 4.550 -0.060 0.000 0.286 22 Y C 2.151 178.070 175.900 0.033 0.000 1.155 22 Y CA 1.908 60.025 58.100 0.027 0.000 1.164 22 Y CB -0.358 38.102 38.460 0.002 0.000 0.978 22 Y HN 0.293 nan 8.280 nan 0.000 0.513 23 A N -0.815 122.086 122.820 0.135 0.000 2.066 23 A HA 0.080 4.370 4.320 -0.050 0.000 0.218 23 A C 2.245 179.793 177.584 -0.061 0.000 1.157 23 A CA 1.189 53.249 52.037 0.039 0.000 0.670 23 A CB -1.006 18.015 19.000 0.035 0.000 0.804 23 A HN 0.450 nan 8.150 nan 0.000 0.453 24 A N -0.850 121.894 122.820 -0.126 0.000 2.067 24 A HA 0.091 4.382 4.320 -0.050 0.000 0.217 24 A C 0.578 177.879 177.584 -0.473 0.000 1.156 24 A CA 0.414 52.249 52.037 -0.337 0.000 0.683 24 A CB -0.409 18.274 19.000 -0.530 0.000 0.808 24 A HN 0.577 nan 8.150 nan 0.000 0.455 25 H N 0.475 119.427 119.070 -0.197 0.000 2.690 25 H HA 0.467 4.990 4.556 -0.054 0.000 0.289 25 H C 0.601 175.848 175.328 -0.134 0.000 1.089 25 H CA 0.507 56.469 56.048 -0.143 0.000 1.299 25 H CB 0.747 30.436 29.762 -0.122 0.000 1.405 25 H HN 0.405 nan 8.280 nan 0.000 0.463 26 T N -1.353 113.179 114.554 -0.037 0.000 2.604 26 T HA 0.589 4.909 4.350 -0.050 0.000 0.267 26 T C 1.374 176.056 174.700 -0.030 0.000 0.923 26 T CA -0.368 61.705 62.100 -0.045 0.000 1.077 26 T CB 0.725 69.562 68.868 -0.053 0.000 1.392 26 T HN 0.326 nan 8.240 nan 0.000 0.531 27 A N -0.233 122.567 122.820 -0.033 0.000 2.167 27 A HA 0.216 4.506 4.320 -0.050 0.000 0.214 27 A C 0.816 178.393 177.584 -0.011 0.000 1.151 27 A CA 0.665 52.688 52.037 -0.024 0.000 0.735 27 A CB -0.499 18.485 19.000 -0.026 0.000 0.802 27 A HN 0.754 nan 8.150 nan 0.000 0.467 28 D N 0.226 120.615 120.400 -0.019 0.000 2.804 28 D HA 0.104 4.714 4.640 -0.050 0.000 0.308 28 D C -0.567 175.715 176.300 -0.030 0.000 1.371 28 D CA 0.018 54.007 54.000 -0.018 0.000 0.823 28 D CB 0.077 40.864 40.800 -0.022 0.000 1.126 28 D HN 0.067 nan 8.370 nan 0.000 0.467 29 T N 1.583 116.120 114.554 -0.028 0.000 2.849 29 T HA -0.011 4.309 4.350 -0.050 0.000 0.289 29 T C 0.986 175.669 174.700 -0.029 0.000 1.010 29 T CA 0.353 62.416 62.100 -0.061 0.000 1.161 29 T CB 1.024 69.879 68.868 -0.022 0.000 0.989 29 T HN -0.027 nan 8.240 nan 0.000 0.523 30 R N 1.451 121.919 120.500 -0.053 0.000 2.528 30 R HA 0.352 4.662 4.340 -0.050 0.000 0.271 30 R C 0.110 176.460 176.300 0.083 0.000 1.056 30 R CA -1.099 54.995 56.100 -0.011 0.000 1.117 30 R CB 0.483 30.761 30.300 -0.036 0.000 1.085 30 R HN 0.413 nan 8.270 nan 0.000 0.530 31 L N 4.177 125.422 121.223 0.038 0.000 2.559 31 L HA -0.025 4.285 4.340 -0.050 0.000 0.274 31 L C -0.210 176.714 176.870 0.091 0.000 1.205 31 L CA 1.036 55.883 54.840 0.013 0.000 0.907 31 L CB -0.194 41.840 42.059 -0.042 0.000 1.153 31 L HN 0.614 nan 8.230 nan 0.000 0.490 32 H N 3.427 122.451 119.070 -0.078 0.000 2.990 32 H HA 0.404 4.935 4.556 -0.042 0.000 0.343 32 H C -1.412 173.918 175.328 0.004 0.000 1.270 32 H CA -1.411 54.618 56.048 -0.032 0.000 1.118 32 H CB 0.913 30.652 29.762 -0.038 0.000 1.861 32 H HN 0.548 nan 8.280 nan 0.000 0.544 33 L N 1.161 122.444 121.223 0.099 0.000 2.371 33 L HA 0.646 4.956 4.340 -0.050 0.000 0.272 33 L C -0.155 176.783 176.870 0.113 0.000 1.124 33 L CA 0.362 55.241 54.840 0.065 0.000 0.816 33 L CB 0.395 42.526 42.059 0.120 0.000 1.129 33 L HN 0.983 nan 8.230 nan 0.000 0.448 34 A N 3.636 126.467 122.820 0.019 0.000 2.533 34 A HA 0.869 5.159 4.320 -0.050 0.000 0.293 34 A C -1.487 176.131 177.584 0.058 0.000 1.228 34 A CA -0.303 51.684 52.037 -0.082 0.000 0.689 34 A CB 1.148 19.961 19.000 -0.313 0.000 1.303 34 A HN 0.815 nan 8.150 nan 0.000 0.444 35 F N -1.486 118.434 119.950 -0.050 0.000 2.645 35 F HA 0.869 5.363 4.527 -0.055 0.000 0.310 35 F C -0.636 175.180 175.800 0.027 0.000 1.102 35 F CA -0.727 57.332 58.000 0.098 0.000 0.952 35 F CB 1.395 40.495 39.000 0.166 0.000 1.326 35 F HN 0.729 nan 8.300 nan 0.000 0.456 36 S N 1.332 117.265 115.700 0.389 0.000 2.541 36 S HA 0.770 5.210 4.470 -0.050 0.000 0.280 36 S C -1.577 173.321 174.600 0.497 0.000 1.112 36 S CA -0.326 58.011 58.200 0.227 0.000 0.925 36 S CB 1.613 64.901 63.200 0.145 0.000 1.067 36 S HN 1.069 nan 8.310 nan 0.000 0.479 37 S N 2.849 118.763 115.700 0.356 0.000 2.541 37 S HA 0.736 5.176 4.470 -0.050 0.000 0.280 37 S C -2.198 172.475 174.600 0.122 0.000 1.112 37 S CA -0.539 57.884 58.200 0.371 0.000 0.925 37 S CB 0.572 63.971 63.200 0.330 0.000 1.067 37 S HN 0.657 nan 8.310 nan 0.000 0.479 38 W N 4.593 125.909 121.300 0.026 0.000 2.417 38 W HA 0.603 5.233 4.660 -0.050 0.000 0.315 38 W C -0.743 175.704 176.519 -0.120 0.000 1.045 38 W CA -0.639 56.641 57.345 -0.107 0.000 1.221 38 W CB 0.821 30.218 29.460 -0.105 0.000 1.309 38 W HN 0.388 nan 8.180 nan 0.000 0.453 39 L N 4.056 125.232 121.223 -0.078 0.000 2.317 39 L HA 0.641 4.951 4.340 -0.050 0.000 0.281 39 L C -0.708 176.122 176.870 -0.066 0.000 1.024 39 L CA -0.863 54.000 54.840 0.037 0.000 0.810 39 L CB 0.819 42.900 42.059 0.036 0.000 1.240 39 L HN 0.181 nan 8.230 nan 0.000 0.427 40 F N 0.717 120.851 119.950 0.306 0.000 2.577 40 F HA 0.428 4.925 4.527 -0.050 0.000 0.318 40 F C 0.302 176.325 175.800 0.371 0.000 1.065 40 F CA -0.945 57.289 58.000 0.390 0.000 0.929 40 F CB 1.548 40.767 39.000 0.365 0.000 1.237 40 F HN 0.508 nan 8.300 nan 0.000 0.468 41 N N 0.599 119.579 118.700 0.468 0.000 2.538 41 N HA 0.499 5.209 4.740 -0.050 0.000 0.292 41 N C 0.575 176.156 175.510 0.120 0.000 1.262 41 N CA -0.281 52.854 53.050 0.142 0.000 0.976 41 N CB 0.115 38.398 38.487 -0.339 0.000 1.161 41 N HN 0.606 nan 8.380 nan 0.000 0.598 42 A N -0.613 122.220 122.820 0.023 0.000 2.076 42 A HA -0.137 4.153 4.320 -0.050 0.000 0.220 42 A C 1.568 179.157 177.584 0.009 0.000 1.160 42 A CA 1.196 53.243 52.037 0.017 0.000 0.653 42 A CB -0.670 18.322 19.000 -0.013 0.000 0.801 42 A HN 0.690 nan 8.150 nan 0.000 0.455 43 K N -1.711 118.684 120.400 -0.008 0.000 2.444 43 K HA 0.211 4.501 4.320 -0.050 0.000 0.193 43 K C 1.119 177.757 176.600 0.064 0.000 1.024 43 K CA 0.479 56.768 56.287 0.002 0.000 1.077 43 K CB 0.020 32.497 32.500 -0.039 0.000 0.833 43 K HN 0.634 nan 8.250 nan 0.000 0.517 44 G N 1.506 110.389 108.800 0.138 0.000 2.175 44 G HA2 -0.288 3.642 3.960 -0.050 0.000 0.244 44 G HA3 -0.288 3.642 3.960 -0.050 0.000 0.244 44 G C -0.134 175.010 174.900 0.406 0.000 0.982 44 G CA -0.176 45.059 45.100 0.226 0.000 0.641 44 G HN 0.345 nan 8.290 nan 0.000 0.527 45 Q N -0.362 119.640 119.800 0.338 0.000 2.373 45 Q HA 0.560 4.870 4.340 -0.050 0.000 0.255 45 Q C 0.097 176.404 176.000 0.512 0.000 0.980 45 Q CA -0.398 55.642 55.803 0.393 0.000 0.882 45 Q CB 1.532 30.466 28.738 0.327 0.000 1.249 45 Q HN 0.396 nan 8.270 nan 0.000 0.438 46 L N 2.986 124.384 121.223 0.291 0.000 2.312 46 L HA 0.328 4.638 4.340 -0.050 0.000 0.281 46 L C -1.280 175.548 176.870 -0.071 0.000 1.070 46 L CA -0.513 54.256 54.840 -0.119 0.000 0.805 46 L CB 0.971 42.908 42.059 -0.203 0.000 1.174 46 L HN 0.513 nan 8.230 nan 0.000 0.434 47 L N 6.476 127.488 121.223 -0.351 0.000 2.260 47 L HA 0.506 4.817 4.340 -0.050 0.000 0.289 47 L C -0.895 175.729 176.870 -0.411 0.000 1.057 47 L CA 0.142 54.562 54.840 -0.700 0.000 0.811 47 L CB 1.015 42.438 42.059 -1.061 0.000 1.184 47 L HN 0.435 nan 8.230 nan 0.000 0.429 48 V N 4.340 124.107 119.914 -0.245 0.000 2.435 48 V HA 0.658 4.749 4.120 -0.050 0.000 0.290 48 V C 0.321 176.472 176.094 0.095 0.000 1.030 48 V CA -0.259 61.996 62.300 -0.076 0.000 0.881 48 V CB 1.773 33.610 31.823 0.023 0.000 0.983 48 V HN 0.916 nan 8.190 nan 0.000 0.445 49 T N 2.244 116.836 114.554 0.064 0.000 2.932 49 T HA 0.689 5.009 4.350 -0.050 0.000 0.289 49 T C -0.548 174.072 174.700 -0.133 0.000 1.039 49 T CA -0.933 61.179 62.100 0.020 0.000 1.024 49 T CB 2.081 70.900 68.868 -0.082 0.000 1.090 49 T HN 0.597 nan 8.240 nan 0.000 0.496 50 R N 0.858 121.075 120.500 -0.471 0.000 2.360 50 R HA 0.419 4.729 4.340 -0.050 0.000 0.318 50 R C -0.304 175.760 176.300 -0.393 0.000 0.950 50 R CA -0.750 54.860 56.100 -0.816 0.000 0.837 50 R CB 0.872 30.212 30.300 -1.601 0.000 1.165 50 R HN 0.664 nan 8.270 nan 0.000 0.458 51 R N 2.225 122.581 120.500 -0.240 0.000 2.570 51 R HA 0.090 4.400 4.340 -0.050 0.000 0.277 51 R C 0.242 176.481 176.300 -0.103 0.000 1.039 51 R CA 0.222 56.266 56.100 -0.093 0.000 1.065 51 R CB 0.612 30.928 30.300 0.027 0.000 0.964 51 R HN 0.618 nan 8.270 nan 0.000 0.428 52 A N 3.240 126.027 122.820 -0.056 0.000 2.448 52 A HA 0.014 4.304 4.320 -0.050 0.000 0.239 52 A C 1.273 178.845 177.584 -0.021 0.000 1.080 52 A CA -0.232 51.778 52.037 -0.045 0.000 0.779 52 A CB 0.146 19.137 19.000 -0.015 0.000 1.026 52 A HN 0.861 nan 8.150 nan 0.000 0.499 53 L N 1.230 122.440 121.223 -0.022 0.000 2.456 53 L HA -0.110 4.200 4.340 -0.050 0.000 0.224 53 L C 2.228 179.108 176.870 0.016 0.000 1.148 53 L CA 1.369 56.204 54.840 -0.008 0.000 0.825 53 L CB -0.420 41.631 42.059 -0.013 0.000 0.937 53 L HN 0.908 nan 8.230 nan 0.000 0.450 54 S N -2.381 113.337 115.700 0.029 0.000 2.548 54 S HA 0.071 4.511 4.470 -0.050 0.000 0.215 54 S C 0.887 175.543 174.600 0.094 0.000 0.976 54 S CA -0.302 57.932 58.200 0.058 0.000 0.908 54 S CB -0.004 63.227 63.200 0.052 0.000 0.781 54 S HN 0.105 nan 8.310 nan 0.000 0.519 55 K N 2.332 122.779 120.400 0.078 0.000 2.401 55 K HA 0.148 4.438 4.320 -0.050 0.000 0.278 55 K C 0.933 177.572 176.600 0.065 0.000 1.018 55 K CA -0.005 56.338 56.287 0.092 0.000 0.981 55 K CB 0.859 33.417 32.500 0.096 0.000 0.933 55 K HN 0.255 nan 8.250 nan 0.000 0.477 56 K N 1.475 121.886 120.400 0.018 0.000 2.057 56 K HA -0.063 4.227 4.320 -0.050 0.000 0.206 56 K C 0.344 176.886 176.600 -0.097 0.000 1.050 56 K CA 0.969 57.182 56.287 -0.124 0.000 0.935 56 K CB 0.222 32.421 32.500 -0.502 0.000 0.715 56 K HN 0.633 nan 8.250 nan 0.000 0.439 57 A N 0.304 123.115 122.820 -0.016 0.000 2.292 57 A HA 0.279 4.570 4.320 -0.050 0.000 0.319 57 A C -0.771 177.012 177.584 0.333 0.000 1.206 57 A CA -0.525 51.565 52.037 0.089 0.000 0.835 57 A CB 0.075 19.248 19.000 0.288 0.000 1.164 57 A HN 0.492 nan 8.150 nan 0.000 0.505 58 W N 0.879 122.243 121.300 0.106 0.000 6.486 58 W HA -0.125 4.502 4.660 -0.054 0.000 0.411 58 W C -2.216 174.328 176.519 0.041 0.000 1.595 58 W CA 0.455 57.855 57.345 0.093 0.000 1.075 58 W CB -2.049 27.508 29.460 0.161 0.000 2.798 58 W HN 0.561 nan 8.180 nan 0.000 1.534 59 P HA 0.242 nan 4.420 nan 0.000 0.271 59 P C 0.979 178.293 177.300 0.023 0.000 1.218 59 P CA 1.488 64.626 63.100 0.064 0.000 0.780 59 P CB 0.936 32.651 31.700 0.025 0.000 0.901 60 G N 0.961 109.739 108.800 -0.036 0.000 2.179 60 G HA2 -0.189 3.742 3.960 -0.050 0.000 0.257 60 G HA3 -0.189 3.742 3.960 -0.050 0.000 0.257 60 G C -0.090 174.725 174.900 -0.143 0.000 1.010 60 G CA -0.030 45.005 45.100 -0.109 0.000 0.736 60 G HN 0.526 nan 8.290 nan 0.000 0.513 61 V N -0.130 119.727 119.914 -0.096 0.000 2.483 61 V HA 0.612 4.702 4.120 -0.050 0.000 0.295 61 V C 0.468 176.454 176.094 -0.180 0.000 1.035 61 V CA -1.005 61.254 62.300 -0.068 0.000 0.896 61 V CB 1.173 33.056 31.823 0.099 0.000 0.986 61 V HN 0.315 nan 8.190 nan 0.000 0.447 62 W N 3.049 124.297 121.300 -0.087 0.000 2.216 62 W HA 0.527 5.158 4.660 -0.048 0.000 0.326 62 W C 0.749 177.231 176.519 -0.062 0.000 1.319 62 W CA 0.596 57.905 57.345 -0.060 0.000 1.213 62 W CB 0.961 30.377 29.460 -0.073 0.000 1.171 62 W HN 0.634 nan 8.180 nan 0.000 0.557 63 T N 2.381 117.005 114.554 0.118 0.000 2.731 63 T HA 0.236 4.556 4.350 -0.050 0.000 0.300 63 T C -0.301 174.266 174.700 -0.221 0.000 1.283 63 T CA -1.040 60.980 62.100 -0.134 0.000 1.005 63 T CB 0.439 69.188 68.868 -0.198 0.000 1.420 63 T HN 0.467 nan 8.240 nan 0.000 0.503 64 N N 1.425 119.841 118.700 -0.474 0.000 2.326 64 N HA 0.092 4.802 4.740 -0.050 0.000 0.239 64 N C 1.191 176.408 175.510 -0.490 0.000 1.301 64 N CA 0.103 52.641 53.050 -0.854 0.000 0.909 64 N CB 0.286 37.737 38.487 -1.727 0.000 1.156 64 N HN 0.562 nan 8.380 nan 0.000 0.462 65 S N -0.584 114.811 115.700 -0.509 0.000 2.412 65 S HA -0.187 4.253 4.470 -0.050 0.000 0.246 65 S C 0.939 175.440 174.600 -0.166 0.000 1.073 65 S CA 1.726 59.745 58.200 -0.300 0.000 1.186 65 S CB -0.341 62.699 63.200 -0.266 0.000 1.084 65 S HN 0.656 nan 8.310 nan 0.000 0.434 66 V N -0.772 119.078 119.914 -0.108 0.000 3.048 66 V HA 0.737 4.827 4.120 -0.050 0.000 0.303 66 V C -1.635 174.448 176.094 -0.018 0.000 1.214 66 V CA -0.198 62.097 62.300 -0.008 0.000 0.984 66 V CB 1.806 33.684 31.823 0.091 0.000 1.054 66 V HN 0.533 nan 8.190 nan 0.000 0.430 67 A N 3.316 126.021 122.820 -0.193 0.000 2.539 67 A HA 1.081 5.371 4.320 -0.050 0.000 0.296 67 A C -0.139 176.874 177.584 -0.952 0.000 1.073 67 A CA 0.029 51.688 52.037 -0.630 0.000 0.700 67 A CB 1.965 20.576 19.000 -0.647 0.000 1.296 67 A HN 2.206 nan 8.150 nan 0.000 0.405 68 G N -0.510 107.236 108.800 -1.757 0.000 2.489 68 G HA2 0.571 4.501 3.960 -0.050 0.000 0.305 68 G HA3 0.571 4.501 3.960 -0.050 0.000 0.305 68 G C -2.006 172.230 174.900 -1.107 0.000 1.311 68 G CA -0.679 43.682 45.100 -1.231 0.000 0.813 68 G HN 0.952 nan 8.290 nan 0.000 0.480 69 H N 0.964 119.968 119.070 -0.110 0.000 2.727 69 H HA 0.512 5.044 4.556 -0.039 0.000 0.330 69 H C -2.331 173.098 175.328 0.170 0.000 0.986 69 H CA -1.406 54.682 56.048 0.067 0.000 1.251 69 H CB 2.132 31.947 29.762 0.088 0.000 1.493 69 H HN 0.343 nan 8.280 nan 0.000 0.515 70 P HA -0.010 nan 4.420 nan 0.000 0.271 70 P C -0.457 176.919 177.300 0.128 0.000 1.218 70 P CA -0.394 62.832 63.100 0.210 0.000 0.780 70 P CB 1.225 33.041 31.700 0.194 0.000 0.901 71 Q N 1.034 120.854 119.800 0.034 0.000 2.212 71 Q HA 0.301 4.612 4.340 -0.050 0.000 0.238 71 Q C 0.001 176.120 176.000 0.198 0.000 0.955 71 Q CA -1.142 54.638 55.803 -0.039 0.000 0.906 71 Q CB 0.413 29.030 28.738 -0.201 0.000 1.215 71 Q HN 0.374 nan 8.270 nan 0.000 0.478 72 L N 0.912 122.422 121.223 0.479 0.000 2.499 72 L HA 0.175 4.485 4.340 -0.050 0.000 0.273 72 L C 1.244 178.195 176.870 0.135 0.000 1.195 72 L CA 2.221 57.208 54.840 0.245 0.000 0.882 72 L CB -0.192 41.949 42.059 0.136 0.000 1.133 72 L HN 0.932 nan 8.230 nan 0.000 0.483 73 G N 2.587 111.439 108.800 0.086 0.000 2.225 73 G HA2 -0.299 3.631 3.960 -0.050 0.000 0.254 73 G HA3 -0.299 3.631 3.960 -0.050 0.000 0.254 73 G C 0.358 175.284 174.900 0.043 0.000 0.988 73 G CA 0.352 45.485 45.100 0.055 0.000 0.625 73 G HN 0.721 nan 8.290 nan 0.000 0.527 74 E N 1.363 121.591 120.200 0.048 0.000 2.249 74 E HA 0.565 4.885 4.350 -0.050 0.000 0.280 74 E C 0.948 177.557 176.600 0.014 0.000 1.016 74 E CA 0.064 56.476 56.400 0.020 0.000 0.830 74 E CB 0.735 30.441 29.700 0.010 0.000 1.081 74 E HN 0.478 nan 8.360 nan 0.000 0.395 75 S N 2.913 118.605 115.700 -0.013 0.000 2.603 75 S HA 0.092 4.532 4.470 -0.050 0.000 0.268 75 S C 0.805 175.364 174.600 -0.067 0.000 1.317 75 S CA -0.191 57.997 58.200 -0.019 0.000 1.012 75 S CB 1.042 64.224 63.200 -0.030 0.000 0.926 75 S HN 0.733 nan 8.310 nan 0.000 0.539 76 N N 0.950 119.621 118.700 -0.049 0.000 2.069 76 N HA -0.161 4.550 4.740 -0.050 0.000 0.191 76 N C 1.448 176.664 175.510 -0.491 0.000 1.031 76 N CA 1.658 54.627 53.050 -0.135 0.000 0.852 76 N CB -0.230 38.328 38.487 0.118 0.000 1.018 76 N HN 0.682 nan 8.380 nan 0.000 0.423 77 E N 0.994 120.921 120.200 -0.455 0.000 2.085 77 E HA -0.154 4.166 4.350 -0.050 0.000 0.194 77 E C 1.322 177.686 176.600 -0.394 0.000 0.994 77 E CA 1.027 57.115 56.400 -0.519 0.000 0.801 77 E CB -0.150 29.382 29.700 -0.280 0.000 0.743 77 E HN 0.312 nan 8.360 nan 0.000 0.453 78 D N -0.162 120.084 120.400 -0.257 0.000 2.178 78 D HA -0.070 4.540 4.640 -0.050 0.000 0.202 78 D C 1.757 177.917 176.300 -0.234 0.000 0.974 78 D CA 1.222 55.106 54.000 -0.193 0.000 0.841 78 D CB -0.158 40.575 40.800 -0.111 0.000 0.953 78 D HN 0.203 nan 8.370 nan 0.000 0.478 79 A N 0.649 123.285 122.820 -0.308 0.000 1.930 79 A HA -0.112 4.178 4.320 -0.050 0.000 0.217 79 A C 2.519 179.731 177.584 -0.620 0.000 1.175 79 A CA 0.942 52.787 52.037 -0.320 0.000 0.627 79 A CB -0.607 18.263 19.000 -0.217 0.000 0.815 79 A HN 0.130 nan 8.150 nan 0.000 0.443 80 V N 0.712 120.046 119.914 -0.967 0.000 2.295 80 V HA -0.243 3.847 4.120 -0.050 0.000 0.246 80 V C 2.444 178.319 176.094 -0.365 0.000 1.049 80 V CA 1.737 63.472 62.300 -0.941 0.000 1.024 80 V CB -0.672 30.665 31.823 -0.811 0.000 0.648 80 V HN 0.511 nan 8.190 nan 0.000 0.447 81 I N 0.182 120.586 120.570 -0.277 0.000 2.163 81 I HA -0.241 3.899 4.170 -0.050 0.000 0.243 81 I C 2.603 178.678 176.117 -0.069 0.000 1.085 81 I CA 1.884 63.105 61.300 -0.132 0.000 1.347 81 I CB -1.246 36.688 38.000 -0.111 0.000 1.044 81 I HN 0.357 nan 8.210 nan 0.000 0.408 82 R N 0.791 121.243 120.500 -0.079 0.000 2.073 82 R HA -0.155 4.155 4.340 -0.050 0.000 0.234 82 R C 2.408 178.749 176.300 0.068 0.000 1.134 82 R CA 1.356 57.452 56.100 -0.008 0.000 0.952 82 R CB -0.030 30.254 30.300 -0.027 0.000 0.850 82 R HN 0.154 nan 8.270 nan 0.000 0.433 83 R N 0.069 120.623 120.500 0.090 0.000 2.148 83 R HA -0.048 4.263 4.340 -0.050 0.000 0.223 83 R C 2.264 178.664 176.300 0.167 0.000 1.088 83 R CA 0.904 57.125 56.100 0.203 0.000 0.985 83 R CB -1.101 29.416 30.300 0.362 0.000 0.880 83 R HN 0.372 nan 8.270 nan 0.000 0.451 84 C N 0.092 119.445 119.300 0.089 0.000 2.446 84 C HA 0.006 4.436 4.460 -0.050 0.000 0.277 84 C C 2.726 177.742 174.990 0.044 0.000 1.275 84 C CA 0.425 59.475 59.018 0.053 0.000 1.727 84 C CB -0.596 27.158 27.740 0.023 0.000 2.010 84 C HN 0.465 nan 8.230 nan 0.000 0.486 85 R N -0.943 119.590 120.500 0.055 0.000 2.075 85 R HA -0.140 4.170 4.340 -0.050 0.000 0.232 85 R C 2.194 178.531 176.300 0.062 0.000 1.126 85 R CA 1.728 57.857 56.100 0.049 0.000 0.963 85 R CB -0.519 29.813 30.300 0.054 0.000 0.858 85 R HN 0.655 nan 8.270 nan 0.000 0.435 86 Y N 1.796 122.098 120.300 0.004 0.000 2.163 86 Y HA -0.164 4.363 4.550 -0.038 0.000 0.288 86 Y C 1.891 177.793 175.900 0.003 0.000 1.136 86 Y CA 1.626 59.730 58.100 0.007 0.000 1.147 86 Y CB 0.141 38.610 38.460 0.016 0.000 0.987 86 Y HN 0.038 nan 8.280 nan 0.000 0.509 87 E N -0.603 119.604 120.200 0.011 0.000 2.122 87 E HA -0.016 4.304 4.350 -0.050 0.000 0.190 87 E C 1.676 178.209 176.600 -0.111 0.000 0.977 87 E CA 1.134 57.490 56.400 -0.073 0.000 0.820 87 E CB 0.079 29.808 29.700 0.049 0.000 0.770 87 E HN 0.458 nan 8.360 nan 0.000 0.462 88 L N -0.596 120.580 121.223 -0.078 0.000 2.731 88 L HA 0.303 4.613 4.340 -0.050 0.000 0.240 88 L C 1.171 177.993 176.870 -0.079 0.000 1.120 88 L CA 0.093 54.871 54.840 -0.102 0.000 0.913 88 L CB 0.570 42.565 42.059 -0.106 0.000 1.213 88 L HN 0.169 nan 8.230 nan 0.000 0.515 89 G N 1.628 110.391 108.800 -0.061 0.000 2.258 89 G HA2 -0.272 3.659 3.960 -0.050 0.000 0.274 89 G HA3 -0.272 3.659 3.960 -0.050 0.000 0.274 89 G C -0.049 174.844 174.900 -0.011 0.000 1.021 89 G CA 0.716 45.794 45.100 -0.038 0.000 0.798 89 G HN 0.205 nan 8.290 nan 0.000 0.507 90 V N -0.582 119.332 119.914 -0.001 0.000 2.667 90 V HA 0.713 4.804 4.120 -0.050 0.000 0.308 90 V C -0.239 175.873 176.094 0.031 0.000 1.048 90 V CA -1.085 61.229 62.300 0.023 0.000 0.928 90 V CB 1.863 33.709 31.823 0.039 0.000 1.004 90 V HN 0.266 nan 8.190 nan 0.000 0.444 91 E N 5.163 125.386 120.200 0.038 0.000 2.242 91 E HA 0.534 4.854 4.350 -0.050 0.000 0.275 91 E C -0.479 176.153 176.600 0.054 0.000 1.002 91 E CA -0.168 56.253 56.400 0.036 0.000 0.841 91 E CB 2.039 31.757 29.700 0.030 0.000 1.109 91 E HN 0.739 nan 8.360 nan 0.000 0.394 92 I N -2.517 118.082 120.570 0.049 0.000 3.145 92 I HA 0.539 4.679 4.170 -0.050 0.000 0.313 92 I C 0.280 176.437 176.117 0.067 0.000 1.122 92 I CA -1.051 60.293 61.300 0.074 0.000 0.987 92 I CB 2.000 40.046 38.000 0.077 0.000 1.236 92 I HN 0.337 nan 8.210 nan 0.000 0.453 93 T N -0.383 114.230 114.554 0.098 0.000 2.816 93 T HA 0.446 4.767 4.350 -0.050 0.000 0.282 93 T C -2.568 172.180 174.700 0.081 0.000 0.993 93 T CA -1.484 60.669 62.100 0.087 0.000 0.994 93 T CB 0.227 69.162 68.868 0.113 0.000 1.025 93 T HN 0.483 nan 8.240 nan 0.000 0.529 94 P HA 0.203 nan 4.420 nan 0.000 0.261 94 P C -2.396 174.958 177.300 0.090 0.000 1.183 94 P CA -0.732 62.398 63.100 0.050 0.000 0.761 94 P CB -0.619 31.109 31.700 0.047 0.000 0.785 95 P HA 0.073 nan 4.420 nan 0.000 0.267 95 P C -0.477 176.965 177.300 0.237 0.000 1.205 95 P CA 0.467 63.624 63.100 0.095 0.000 0.765 95 P CB 0.560 32.160 31.700 -0.167 0.000 0.828 96 E N 0.883 121.289 120.200 0.343 0.000 2.183 96 E HA 0.312 4.632 4.350 -0.050 0.000 0.271 96 E C -0.289 176.512 176.600 0.334 0.000 0.919 96 E CA -0.794 55.806 56.400 0.334 0.000 0.781 96 E CB 1.355 31.262 29.700 0.344 0.000 1.140 96 E HN 0.246 nan 8.360 nan 0.000 0.402 97 S N 2.601 118.436 115.700 0.225 0.000 2.531 97 S HA 0.145 4.585 4.470 -0.050 0.000 0.279 97 S C 0.748 175.323 174.600 -0.042 0.000 1.305 97 S CA -0.215 57.959 58.200 -0.044 0.000 1.058 97 S CB 0.120 63.297 63.200 -0.039 0.000 0.899 97 S HN 0.599 nan 8.310 nan 0.000 0.493 98 I N 1.921 122.420 120.570 -0.118 0.000 4.624 98 I HA 0.482 4.622 4.170 -0.050 0.000 0.327 98 I C -0.627 175.471 176.117 -0.031 0.000 1.295 98 I CA -0.341 60.914 61.300 -0.074 0.000 1.267 98 I CB 0.607 38.535 38.000 -0.121 0.000 1.249 98 I HN 0.567 nan 8.210 nan 0.000 0.440 99 Y N 4.277 124.462 120.300 -0.191 0.000 2.532 99 Y HA 0.431 4.953 4.550 -0.047 0.000 0.318 99 Y C -2.552 173.289 175.900 -0.098 0.000 1.138 99 Y CA -3.019 55.008 58.100 -0.122 0.000 1.306 99 Y CB 0.756 39.131 38.460 -0.141 0.000 1.106 99 Y HN -0.070 nan 8.280 nan 0.000 0.588 100 P HA -0.071 nan 4.420 nan 0.000 0.221 100 P C 0.450 177.787 177.300 0.063 0.000 1.150 100 P CA 1.484 64.594 63.100 0.017 0.000 0.800 100 P CB 0.459 32.169 31.700 0.016 0.000 0.787 101 D N -1.552 118.942 120.400 0.157 0.000 2.424 101 D HA 0.002 4.612 4.640 -0.050 0.000 0.220 101 D C 0.109 176.428 176.300 0.032 0.000 1.150 101 D CA -0.885 53.178 54.000 0.105 0.000 0.831 101 D CB -0.889 39.996 40.800 0.142 0.000 0.981 101 D HN 0.035 nan 8.370 nan 0.000 0.500 102 F N 2.816 122.532 119.950 -0.391 0.000 2.538 102 F HA 0.269 4.766 4.527 -0.050 0.000 0.371 102 F C 0.328 175.999 175.800 -0.215 0.000 1.087 102 F CA -0.349 57.258 58.000 -0.655 0.000 1.250 102 F CB 0.535 38.833 39.000 -1.171 0.000 1.110 102 F HN -0.110 nan 8.300 nan 0.000 0.570 103 R N 6.309 126.302 120.500 -0.845 0.000 2.698 103 R HA 0.531 4.841 4.340 -0.050 0.000 0.275 103 R C -1.990 173.935 176.300 -0.625 0.000 1.001 103 R CA -0.608 55.115 56.100 -0.627 0.000 0.896 103 R CB 1.862 31.989 30.300 -0.288 0.000 1.218 103 R HN 0.809 nan 8.270 nan 0.000 0.462 104 Y N -0.352 119.584 120.300 -0.606 0.000 2.750 104 Y HA 0.578 5.099 4.550 -0.048 0.000 0.335 104 Y C -2.003 173.809 175.900 -0.147 0.000 1.252 104 Y CA -1.231 56.666 58.100 -0.340 0.000 1.064 104 Y CB 1.472 39.739 38.460 -0.321 0.000 1.321 104 Y HN 0.659 nan 8.280 nan 0.000 0.451 105 R N 2.071 122.536 120.500 -0.057 0.000 2.548 105 R HA 0.872 5.183 4.340 -0.050 0.000 0.280 105 R C -2.014 174.434 176.300 0.246 0.000 1.061 105 R CA -0.538 55.528 56.100 -0.057 0.000 0.915 105 R CB 1.985 32.271 30.300 -0.023 0.000 1.210 105 R HN 1.269 nan 8.270 nan 0.000 0.442 106 A N 2.008 125.046 122.820 0.363 0.000 2.587 106 A HA 0.684 4.974 4.320 -0.050 0.000 0.293 106 A C -1.299 176.644 177.584 0.598 0.000 1.087 106 A CA -0.637 51.715 52.037 0.526 0.000 0.692 106 A CB 2.307 21.704 19.000 0.662 0.000 1.291 106 A HN 0.538 nan 8.150 nan 0.000 0.407 107 T N 2.070 116.911 114.554 0.478 0.000 2.812 107 T HA 0.521 4.841 4.350 -0.050 0.000 0.282 107 T C -0.611 174.138 174.700 0.082 0.000 0.990 107 T CA -0.432 61.803 62.100 0.225 0.000 0.960 107 T CB 1.153 70.091 68.868 0.117 0.000 0.948 107 T HN 0.831 nan 8.240 nan 0.000 0.438 108 D N 2.897 122.993 120.400 -0.506 0.000 2.411 108 D HA 0.241 4.851 4.640 -0.050 0.000 0.251 108 D C -1.751 174.335 176.300 -0.357 0.000 1.201 108 D CA -2.142 51.356 54.000 -0.837 0.000 0.996 108 D CB 0.356 40.001 40.800 -1.925 0.000 1.101 108 D HN 0.095 nan 8.370 nan 0.000 0.504 109 P HA -0.151 nan 4.420 nan 0.000 0.217 109 P C 1.228 178.450 177.300 -0.130 0.000 1.148 109 P CA 1.794 64.815 63.100 -0.132 0.000 0.834 109 P CB 0.102 31.745 31.700 -0.095 0.000 0.783 110 S N -2.074 113.517 115.700 -0.182 0.000 2.593 110 S HA 0.234 4.674 4.470 -0.050 0.000 0.217 110 S C 1.458 175.983 174.600 -0.126 0.000 0.966 110 S CA 0.660 58.778 58.200 -0.136 0.000 0.914 110 S CB -1.039 62.077 63.200 -0.140 0.000 0.776 110 S HN 0.290 nan 8.310 nan 0.000 0.523 111 G N 0.848 109.560 108.800 -0.148 0.000 2.176 111 G HA2 -0.169 3.761 3.960 -0.050 0.000 0.232 111 G HA3 -0.169 3.761 3.960 -0.050 0.000 0.232 111 G C -0.046 174.782 174.900 -0.120 0.000 0.986 111 G CA 0.016 45.053 45.100 -0.105 0.000 0.643 111 G HN 0.458 nan 8.290 nan 0.000 0.522 112 I N 1.554 122.002 120.570 -0.204 0.000 2.496 112 I HA 0.384 4.525 4.170 -0.050 0.000 0.285 112 I C 0.906 176.924 176.117 -0.164 0.000 1.080 112 I CA -0.515 60.674 61.300 -0.185 0.000 1.404 112 I CB 0.977 38.830 38.000 -0.245 0.000 1.403 112 I HN -0.083 nan 8.210 nan 0.000 0.539 113 V N 6.292 126.217 119.914 0.019 0.000 2.667 113 V HA 0.425 4.515 4.120 -0.050 0.000 0.308 113 V C 0.124 176.425 176.094 0.344 0.000 1.048 113 V CA -0.798 61.606 62.300 0.173 0.000 0.928 113 V CB 2.394 34.287 31.823 0.117 0.000 1.004 113 V HN 0.593 nan 8.190 nan 0.000 0.444 114 E N 3.305 123.805 120.200 0.500 0.000 2.176 114 E HA 0.383 4.704 4.350 -0.050 0.000 0.267 114 E C -1.055 175.547 176.600 0.003 0.000 0.893 114 E CA -0.298 56.339 56.400 0.395 0.000 0.761 114 E CB 2.002 32.004 29.700 0.504 0.000 1.133 114 E HN 0.749 nan 8.360 nan 0.000 0.409 115 N N 3.251 121.883 118.700 -0.113 0.000 2.577 115 N HA 0.207 4.917 4.740 -0.050 0.000 0.275 115 N C -1.282 173.926 175.510 -0.504 0.000 1.091 115 N CA -0.065 52.811 53.050 -0.290 0.000 0.843 115 N CB 1.002 39.435 38.487 -0.090 0.000 1.295 115 N HN 0.315 nan 8.380 nan 0.000 0.530 116 E N 1.096 120.868 120.200 -0.714 0.000 2.413 116 E HA 0.293 4.613 4.350 -0.050 0.000 0.277 116 E C -1.186 175.142 176.600 -0.455 0.000 0.958 116 E CA -0.924 55.088 56.400 -0.647 0.000 0.779 116 E CB 2.573 31.859 29.700 -0.691 0.000 1.278 116 E HN 0.055 nan 8.360 nan 0.000 0.456 117 V N 1.265 120.999 119.914 -0.299 0.000 2.348 117 V HA 0.181 4.271 4.120 -0.050 0.000 0.270 117 V C -0.588 175.427 176.094 -0.132 0.000 1.037 117 V CA -0.451 61.734 62.300 -0.192 0.000 0.872 117 V CB 0.819 32.581 31.823 -0.102 0.000 1.002 117 V HN 0.784 nan 8.190 nan 0.000 0.464 118 C N 9.316 128.557 119.300 -0.099 0.000 2.816 118 C HA 0.484 4.915 4.460 -0.050 0.000 0.255 118 C C -2.245 172.852 174.990 0.178 0.000 1.141 118 C CA -2.078 56.983 59.018 0.071 0.000 1.554 118 C CB 0.368 28.220 27.740 0.186 0.000 1.778 118 C HN 0.717 nan 8.230 nan 0.000 0.429 119 P HA 0.158 nan 4.420 nan 0.000 0.268 119 P C -0.525 176.755 177.300 -0.033 0.000 1.205 119 P CA 0.540 63.642 63.100 0.004 0.000 0.771 119 P CB 1.008 32.705 31.700 -0.004 0.000 0.858 120 V N 3.787 123.574 119.914 -0.212 0.000 2.547 120 V HA 0.482 4.572 4.120 -0.050 0.000 0.299 120 V C 0.109 175.975 176.094 -0.378 0.000 1.040 120 V CA -0.239 62.008 62.300 -0.088 0.000 0.913 120 V CB 0.752 32.588 31.823 0.022 0.000 0.992 120 V HN 0.396 nan 8.190 nan 0.000 0.449 121 F N 1.239 121.308 119.950 0.197 0.000 2.640 121 F HA 0.902 5.399 4.527 -0.051 0.000 0.324 121 F C 0.272 176.146 175.800 0.123 0.000 1.077 121 F CA -0.783 57.294 58.000 0.128 0.000 0.965 121 F CB 2.044 41.102 39.000 0.095 0.000 1.351 121 F HN 0.613 nan 8.300 nan 0.000 0.487 122 A N 0.647 123.595 122.820 0.213 0.000 2.475 122 A HA 1.003 5.293 4.320 -0.050 0.000 0.301 122 A C -1.457 176.173 177.584 0.077 0.000 1.059 122 A CA -0.303 51.708 52.037 -0.044 0.000 0.710 122 A CB 1.601 20.154 19.000 -0.746 0.000 1.288 122 A HN 1.433 nan 8.150 nan 0.000 0.408 123 A N 1.233 124.165 122.820 0.187 0.000 2.586 123 A HA 0.820 5.110 4.320 -0.050 0.000 0.290 123 A C -1.190 176.672 177.584 0.463 0.000 1.086 123 A CA -0.784 51.472 52.037 0.365 0.000 0.665 123 A CB 1.108 20.241 19.000 0.222 0.000 1.279 123 A HN 0.723 nan 8.150 nan 0.000 0.423 124 R N 0.715 121.457 120.500 0.404 0.000 2.604 124 R HA 0.615 4.925 4.340 -0.050 0.000 0.287 124 R C -0.270 176.177 176.300 0.245 0.000 0.970 124 R CA -0.101 56.213 56.100 0.356 0.000 0.946 124 R CB 1.598 32.055 30.300 0.261 0.000 1.127 124 R HN 0.947 nan 8.270 nan 0.000 0.473 125 T N -1.907 112.795 114.554 0.246 0.000 2.889 125 T HA 0.200 4.521 4.350 -0.050 0.000 0.291 125 T C 1.085 175.860 174.700 0.126 0.000 0.995 125 T CA -0.534 61.679 62.100 0.188 0.000 1.092 125 T CB 1.226 70.244 68.868 0.251 0.000 0.954 125 T HN 0.682 nan 8.240 nan 0.000 0.506 126 T N -1.865 112.743 114.554 0.091 0.000 3.040 126 T HA 0.367 4.687 4.350 -0.050 0.000 0.266 126 T C 0.632 175.358 174.700 0.044 0.000 1.005 126 T CA 0.031 62.166 62.100 0.059 0.000 0.906 126 T CB -0.183 68.714 68.868 0.049 0.000 1.082 126 T HN 0.921 nan 8.240 nan 0.000 0.531 127 S N 0.339 116.072 115.700 0.053 0.000 2.651 127 S HA 0.853 5.293 4.470 -0.050 0.000 0.279 127 S C -0.247 174.385 174.600 0.054 0.000 1.148 127 S CA -0.738 57.487 58.200 0.042 0.000 0.837 127 S CB 1.341 64.562 63.200 0.035 0.000 1.138 127 S HN 0.580 nan 8.310 nan 0.000 0.478 128 A N 0.894 123.740 122.820 0.044 0.000 2.366 128 A HA 0.596 4.886 4.320 -0.050 0.000 0.249 128 A C 0.169 177.791 177.584 0.064 0.000 1.084 128 A CA -0.619 51.454 52.037 0.059 0.000 0.794 128 A CB -0.352 18.675 19.000 0.045 0.000 1.034 128 A HN 0.823 nan 8.150 nan 0.000 0.491 129 L N 0.370 121.643 121.223 0.082 0.000 2.417 129 L HA 0.355 4.665 4.340 -0.050 0.000 0.268 129 L C 0.634 177.500 176.870 -0.007 0.000 1.158 129 L CA 0.112 54.957 54.840 0.008 0.000 0.819 129 L CB 0.609 42.612 42.059 -0.095 0.000 1.112 129 L HN 0.839 nan 8.230 nan 0.000 0.458 130 Q N 2.698 122.475 119.800 -0.039 0.000 3.021 130 Q HA 0.318 4.628 4.340 -0.050 0.000 0.234 130 Q C -1.223 174.740 176.000 -0.062 0.000 0.930 130 Q CA -0.722 55.064 55.803 -0.029 0.000 0.714 130 Q CB 1.074 29.800 28.738 -0.020 0.000 1.325 130 Q HN 0.441 nan 8.270 nan 0.000 0.473 131 I N 2.658 123.194 120.570 -0.057 0.000 2.683 131 I HA -0.053 4.087 4.170 -0.050 0.000 0.286 131 I C 0.529 176.602 176.117 -0.074 0.000 1.175 131 I CA 0.473 61.732 61.300 -0.068 0.000 1.429 131 I CB 0.277 38.276 38.000 -0.001 0.000 1.371 131 I HN 0.428 nan 8.210 nan 0.000 0.569 132 N N 6.052 124.682 118.700 -0.116 0.000 2.558 132 N HA 0.025 4.735 4.740 -0.050 0.000 0.233 132 N C 0.642 176.097 175.510 -0.092 0.000 1.038 132 N CA -0.443 52.516 53.050 -0.152 0.000 0.934 132 N CB 0.494 38.802 38.487 -0.298 0.000 1.175 132 N HN 0.573 nan 8.380 nan 0.000 0.512 133 D N 1.959 122.326 120.400 -0.056 0.000 2.384 133 D HA -0.150 4.460 4.640 -0.050 0.000 0.222 133 D C 0.027 176.312 176.300 -0.026 0.000 0.976 133 D CA 0.606 54.588 54.000 -0.030 0.000 0.915 133 D CB 0.270 41.061 40.800 -0.015 0.000 0.896 133 D HN 0.385 nan 8.370 nan 0.000 0.523 134 D N 0.297 120.677 120.400 -0.033 0.000 2.277 134 D HA -0.053 4.557 4.640 -0.050 0.000 0.208 134 D C 1.505 177.816 176.300 0.018 0.000 0.962 134 D CA 0.647 54.645 54.000 -0.003 0.000 0.865 134 D CB 0.357 41.163 40.800 0.010 0.000 0.939 134 D HN 0.352 nan 8.370 nan 0.000 0.510 135 E N -0.307 119.893 120.200 -0.001 0.000 2.391 135 E HA 0.123 4.443 4.350 -0.050 0.000 0.206 135 E C 0.266 176.861 176.600 -0.009 0.000 0.851 135 E CA 0.245 56.659 56.400 0.023 0.000 1.059 135 E CB 1.540 31.269 29.700 0.049 0.000 1.065 135 E HN -0.017 nan 8.360 nan 0.000 0.512 136 V N 3.572 123.466 119.914 -0.033 0.000 2.444 136 V HA 0.222 4.312 4.120 -0.050 0.000 0.294 136 V C 0.897 176.964 176.094 -0.045 0.000 1.022 136 V CA -0.267 62.004 62.300 -0.049 0.000 0.850 136 V CB 1.490 33.285 31.823 -0.047 0.000 0.992 136 V HN 0.180 nan 8.190 nan 0.000 0.426 137 M N 0.551 120.098 119.600 -0.088 0.000 2.492 137 M HA 0.511 4.961 4.480 -0.050 0.000 0.255 137 M C 0.000 176.244 176.300 -0.093 0.000 1.139 137 M CA 0.877 56.127 55.300 -0.085 0.000 1.096 137 M CB 0.644 33.178 32.600 -0.110 0.000 1.360 137 M HN 0.554 nan 8.290 nan 0.000 0.480 138 D N -0.128 120.190 120.400 -0.136 0.000 2.653 138 D HA 0.426 5.036 4.640 -0.050 0.000 0.258 138 D C -1.947 174.347 176.300 -0.009 0.000 1.252 138 D CA -0.249 53.683 54.000 -0.113 0.000 0.777 138 D CB 1.799 42.473 40.800 -0.209 0.000 1.339 138 D HN 0.278 nan 8.370 nan 0.000 0.422 139 Y N -0.537 119.794 120.300 0.052 0.000 2.677 139 Y HA 0.693 5.214 4.550 -0.049 0.000 0.334 139 Y C -1.892 174.099 175.900 0.151 0.000 1.196 139 Y CA -0.869 57.284 58.100 0.087 0.000 1.059 139 Y CB 1.139 39.528 38.460 -0.119 0.000 1.315 139 Y HN 0.268 nan 8.280 nan 0.000 0.455 140 Q N 1.074 121.000 119.800 0.209 0.000 2.295 140 Q HA 0.420 4.730 4.340 -0.050 0.000 0.268 140 Q C -2.556 173.469 176.000 0.042 0.000 1.010 140 Q CA -0.478 55.365 55.803 0.067 0.000 0.856 140 Q CB 1.619 30.352 28.738 -0.008 0.000 1.349 140 Q HN 0.754 nan 8.270 nan 0.000 0.412 141 W N 4.081 125.477 121.300 0.160 0.000 2.331 141 W HA 0.594 5.225 4.660 -0.049 0.000 0.306 141 W C -0.473 176.081 176.519 0.058 0.000 1.162 141 W CA -0.211 57.205 57.345 0.118 0.000 1.232 141 W CB 0.905 30.444 29.460 0.130 0.000 1.235 141 W HN 0.616 nan 8.180 nan 0.000 0.479 142 C N 1.348 120.802 119.300 0.257 0.000 3.161 142 C HA 0.423 4.853 4.460 -0.050 0.000 0.330 142 C C -0.405 174.677 174.990 0.153 0.000 1.396 142 C CA -1.101 58.006 59.018 0.148 0.000 1.536 142 C CB 1.611 29.380 27.740 0.049 0.000 1.978 142 C HN 0.428 nan 8.230 nan 0.000 0.454 143 D N 1.276 121.737 120.400 0.101 0.000 2.264 143 D HA 0.213 4.823 4.640 -0.050 0.000 0.250 143 D C 0.831 177.174 176.300 0.071 0.000 1.113 143 D CA -0.280 53.779 54.000 0.098 0.000 0.871 143 D CB 1.361 42.197 40.800 0.059 0.000 1.167 143 D HN 0.463 nan 8.370 nan 0.000 0.447 144 L N 4.001 125.300 121.223 0.126 0.000 2.013 144 L HA -0.246 4.064 4.340 -0.050 0.000 0.212 144 L C 2.099 178.945 176.870 -0.041 0.000 1.073 144 L CA 2.185 57.089 54.840 0.106 0.000 0.753 144 L CB -0.850 41.339 42.059 0.218 0.000 0.890 144 L HN 0.525 nan 8.230 nan 0.000 0.432 145 A N -0.680 122.086 122.820 -0.090 0.000 1.892 145 A HA -0.282 4.008 4.320 -0.050 0.000 0.218 145 A C 2.019 179.343 177.584 -0.434 0.000 1.188 145 A CA 2.189 54.056 52.037 -0.284 0.000 0.631 145 A CB -0.990 17.888 19.000 -0.203 0.000 0.822 145 A HN 0.613 nan 8.150 nan 0.000 0.447 146 D N -0.459 119.838 120.400 -0.171 0.000 2.144 146 D HA -0.076 4.534 4.640 -0.050 0.000 0.200 146 D C 2.076 178.329 176.300 -0.078 0.000 0.978 146 D CA 1.413 55.377 54.000 -0.060 0.000 0.833 146 D CB -0.393 40.412 40.800 0.008 0.000 0.961 146 D HN 0.273 nan 8.370 nan 0.000 0.470 147 V N 1.271 121.117 119.914 -0.114 0.000 2.358 147 V HA -0.179 3.911 4.120 -0.050 0.000 0.246 147 V C 2.659 178.619 176.094 -0.223 0.000 1.047 147 V CA 0.976 63.170 62.300 -0.176 0.000 1.035 147 V CB -0.440 31.298 31.823 -0.141 0.000 0.658 147 V HN 0.173 nan 8.190 nan 0.000 0.452 148 L N -0.730 120.379 121.223 -0.190 0.000 2.131 148 L HA -0.200 4.110 4.340 -0.050 0.000 0.210 148 L C 2.475 179.288 176.870 -0.095 0.000 1.092 148 L CA 1.783 56.519 54.840 -0.175 0.000 0.759 148 L CB -0.768 41.177 42.059 -0.190 0.000 0.903 148 L HN 0.456 nan 8.230 nan 0.000 0.435 149 H N -1.003 118.017 119.070 -0.085 0.000 2.357 149 H HA -0.090 4.436 4.556 -0.050 0.000 0.301 149 H C 2.311 177.593 175.328 -0.076 0.000 1.082 149 H CA 0.618 56.627 56.048 -0.065 0.000 1.342 149 H CB -0.039 29.698 29.762 -0.043 0.000 1.389 149 H HN 0.370 nan 8.280 nan 0.000 0.511 150 G N 0.814 109.632 108.800 0.030 0.000 2.421 150 G HA2 -0.220 3.711 3.960 -0.050 0.000 0.216 150 G HA3 -0.220 3.711 3.960 -0.050 0.000 0.216 150 G C 1.656 176.539 174.900 -0.028 0.000 1.171 150 G CA 0.791 45.900 45.100 0.015 0.000 0.775 150 G HN 0.279 nan 8.290 nan 0.000 0.543 151 I N 1.001 121.427 120.570 -0.241 0.000 2.286 151 I HA -0.143 3.997 4.170 -0.050 0.000 0.248 151 I C 2.162 178.223 176.117 -0.093 0.000 1.115 151 I CA 1.180 62.330 61.300 -0.251 0.000 1.392 151 I CB -0.109 37.688 38.000 -0.337 0.000 1.065 151 I HN 0.083 nan 8.210 nan 0.000 0.418 152 D N 0.807 121.174 120.400 -0.055 0.000 2.149 152 D HA -0.086 4.524 4.640 -0.050 0.000 0.201 152 D C 2.207 178.502 176.300 -0.009 0.000 0.972 152 D CA 1.440 55.431 54.000 -0.016 0.000 0.835 152 D CB -0.066 40.743 40.800 0.015 0.000 0.966 152 D HN 0.344 nan 8.370 nan 0.000 0.476 153 A N 0.341 123.151 122.820 -0.016 0.000 1.855 153 A HA -0.017 4.273 4.320 -0.050 0.000 0.213 153 A C 1.487 179.034 177.584 -0.061 0.000 1.195 153 A CA 1.638 53.666 52.037 -0.015 0.000 0.610 153 A CB -0.250 18.742 19.000 -0.014 0.000 0.837 153 A HN 0.280 nan 8.150 nan 0.000 0.444 154 T N -3.362 111.068 114.554 -0.206 0.000 3.504 154 T HA 0.416 4.736 4.350 -0.050 0.000 0.286 154 T C -1.878 172.403 174.700 -0.698 0.000 1.530 154 T CA -1.119 60.570 62.100 -0.686 0.000 1.652 154 T CB 1.368 69.626 68.868 -1.017 0.000 0.895 154 T HN 0.192 nan 8.240 nan 0.000 0.674 155 P HA -0.123 nan 4.420 nan 0.000 0.218 155 P C 1.748 179.016 177.300 -0.053 0.000 1.148 155 P CA 1.058 64.117 63.100 -0.069 0.000 0.822 155 P CB -0.227 31.482 31.700 0.015 0.000 0.784 156 W N 0.145 121.501 121.300 0.094 0.000 2.468 156 W HA 0.143 4.773 4.660 -0.051 0.000 0.262 156 W C 1.385 177.894 176.519 -0.017 0.000 1.241 156 W CA 0.516 57.890 57.345 0.049 0.000 1.232 156 W CB -1.713 27.769 29.460 0.037 0.000 1.124 156 W HN -0.053 nan 8.180 nan 0.000 0.597 157 A N -0.158 122.412 122.820 -0.416 0.000 2.238 157 A HA 0.273 4.563 4.320 -0.050 0.000 0.208 157 A C 0.078 177.196 177.584 -0.776 0.000 1.177 157 A CA 0.301 51.989 52.037 -0.582 0.000 0.804 157 A CB -0.579 17.758 19.000 -1.106 0.000 0.823 157 A HN 0.163 nan 8.150 nan 0.000 0.482 158 F N -1.179 118.711 119.950 -0.101 0.000 2.654 158 F HA 0.467 4.964 4.527 -0.051 0.000 0.334 158 F C 0.934 176.588 175.800 -0.243 0.000 1.078 158 F CA -0.663 57.256 58.000 -0.135 0.000 0.986 158 F CB 1.031 39.915 39.000 -0.194 0.000 1.362 158 F HN -0.028 nan 8.300 nan 0.000 0.498 159 S N 1.981 117.503 115.700 -0.297 0.000 2.572 159 S HA 0.172 4.612 4.470 -0.050 0.000 0.279 159 S C -1.822 172.315 174.600 -0.772 0.000 1.341 159 S CA -0.875 56.804 58.200 -0.868 0.000 1.043 159 S CB 0.966 63.062 63.200 -1.840 0.000 0.887 159 S HN 0.454 nan 8.310 nan 0.000 0.516 160 P HA -0.114 nan 4.420 nan 0.000 0.215 160 P C 1.354 178.443 177.300 -0.351 0.000 1.153 160 P CA 1.570 64.474 63.100 -0.326 0.000 0.853 160 P CB -0.303 31.339 31.700 -0.096 0.000 0.788 161 W N -0.186 120.816 121.300 -0.497 0.000 2.402 161 W HA 0.050 4.684 4.660 -0.042 0.000 0.286 161 W C 2.429 178.760 176.519 -0.314 0.000 1.221 161 W CA 0.594 57.607 57.345 -0.554 0.000 1.257 161 W CB -1.703 27.337 29.460 -0.700 0.000 1.120 161 W HN -0.180 nan 8.180 nan 0.000 0.551 162 M N 1.110 120.381 119.600 -0.549 0.000 2.086 162 M HA -0.190 4.260 4.480 -0.050 0.000 0.261 162 M C 1.790 178.049 176.300 -0.069 0.000 1.067 162 M CA 2.252 57.413 55.300 -0.233 0.000 1.116 162 M CB -0.465 31.874 32.600 -0.434 0.000 1.348 162 M HN 0.010 nan 8.290 nan 0.000 0.407 163 V N 1.085 120.904 119.914 -0.157 0.000 2.295 163 V HA -0.314 3.776 4.120 -0.050 0.000 0.246 163 V C 2.434 178.501 176.094 -0.045 0.000 1.049 163 V CA 2.139 64.389 62.300 -0.084 0.000 1.024 163 V CB -0.700 31.091 31.823 -0.054 0.000 0.648 163 V HN 0.574 nan 8.190 nan 0.000 0.447 164 M N -0.925 118.653 119.600 -0.038 0.000 2.175 164 M HA -0.221 4.229 4.480 -0.050 0.000 0.264 164 M C 2.336 178.600 176.300 -0.060 0.000 1.063 164 M CA 1.784 57.106 55.300 0.036 0.000 1.119 164 M CB -0.432 32.293 32.600 0.208 0.000 1.377 164 M HN 0.346 nan 8.290 nan 0.000 0.415 165 Q N 0.131 119.777 119.800 -0.256 0.000 2.079 165 Q HA -0.064 4.246 4.340 -0.050 0.000 0.200 165 Q C 2.206 178.113 176.000 -0.156 0.000 0.974 165 Q CA 1.635 57.279 55.803 -0.266 0.000 0.840 165 Q CB -0.208 28.390 28.738 -0.232 0.000 0.898 165 Q HN 0.574 nan 8.270 nan 0.000 0.430 166 A N 0.534 123.277 122.820 -0.127 0.000 2.066 166 A HA -0.111 4.179 4.320 -0.050 0.000 0.218 166 A C 2.071 179.561 177.584 -0.157 0.000 1.157 166 A CA 1.555 53.464 52.037 -0.213 0.000 0.670 166 A CB -0.500 18.434 19.000 -0.109 0.000 0.804 166 A HN 0.490 nan 8.150 nan 0.000 0.453 167 T N -2.236 112.263 114.554 -0.093 0.000 3.081 167 T HA 0.038 4.358 4.350 -0.050 0.000 0.250 167 T C 0.697 175.356 174.700 -0.069 0.000 1.100 167 T CA 0.084 62.146 62.100 -0.064 0.000 1.038 167 T CB -0.457 68.400 68.868 -0.018 0.000 0.962 167 T HN 0.388 nan 8.240 nan 0.000 0.516 168 N N 1.882 120.523 118.700 -0.098 0.000 2.431 168 N HA 0.078 4.788 4.740 -0.050 0.000 0.265 168 N C 1.235 176.619 175.510 -0.210 0.000 1.184 168 N CA -0.160 52.793 53.050 -0.161 0.000 0.943 168 N CB 0.939 39.228 38.487 -0.330 0.000 1.080 168 N HN 0.323 nan 8.380 nan 0.000 0.477 169 R N 3.398 123.803 120.500 -0.158 0.000 2.119 169 R HA -0.222 4.088 4.340 -0.050 0.000 0.246 169 R C 0.812 177.008 176.300 -0.174 0.000 1.146 169 R CA 2.117 58.133 56.100 -0.141 0.000 0.962 169 R CB 0.180 30.421 30.300 -0.099 0.000 0.863 169 R HN 0.594 nan 8.270 nan 0.000 0.442 170 E N 0.070 120.137 120.200 -0.221 0.000 2.072 170 E HA -0.076 4.245 4.350 -0.050 0.000 0.190 170 E C 1.868 178.311 176.600 -0.262 0.000 0.982 170 E CA 1.368 57.635 56.400 -0.222 0.000 0.803 170 E CB -0.310 29.247 29.700 -0.238 0.000 0.755 170 E HN 0.482 nan 8.360 nan 0.000 0.453 171 A N 1.119 123.712 122.820 -0.378 0.000 1.883 171 A HA -0.241 4.049 4.320 -0.050 0.000 0.217 171 A C 2.190 179.586 177.584 -0.313 0.000 1.186 171 A CA 1.929 53.748 52.037 -0.365 0.000 0.624 171 A CB -0.548 18.201 19.000 -0.418 0.000 0.822 171 A HN 0.156 nan 8.150 nan 0.000 0.444 172 R N -0.112 120.218 120.500 -0.283 0.000 2.105 172 R HA -0.153 4.157 4.340 -0.050 0.000 0.239 172 R C 2.067 178.257 176.300 -0.184 0.000 1.135 172 R CA 1.841 57.793 56.100 -0.247 0.000 0.967 172 R CB -0.214 29.970 30.300 -0.193 0.000 0.861 172 R HN 0.555 nan 8.270 nan 0.000 0.442 173 K N -0.162 120.144 120.400 -0.156 0.000 2.025 173 K HA -0.121 4.170 4.320 -0.050 0.000 0.207 173 K C 2.243 178.785 176.600 -0.097 0.000 1.049 173 K CA 1.556 57.776 56.287 -0.113 0.000 0.933 173 K CB -0.070 32.370 32.500 -0.100 0.000 0.714 173 K HN 0.195 nan 8.250 nan 0.000 0.438 174 R N 0.754 121.187 120.500 -0.111 0.000 2.115 174 R HA -0.036 4.274 4.340 -0.050 0.000 0.230 174 R C 2.321 178.597 176.300 -0.040 0.000 1.111 174 R CA 0.899 56.962 56.100 -0.061 0.000 0.976 174 R CB -0.280 29.976 30.300 -0.074 0.000 0.870 174 R HN 0.146 nan 8.270 nan 0.000 0.445 175 L N 0.089 121.224 121.223 -0.147 0.000 2.093 175 L HA -0.139 4.171 4.340 -0.050 0.000 0.208 175 L C 2.174 178.995 176.870 -0.081 0.000 1.085 175 L CA 1.128 55.873 54.840 -0.159 0.000 0.755 175 L CB -0.288 41.605 42.059 -0.277 0.000 0.904 175 L HN 0.149 nan 8.230 nan 0.000 0.435 176 S N 0.109 115.764 115.700 -0.074 0.000 2.419 176 S HA -0.131 4.309 4.470 -0.050 0.000 0.233 176 S C 2.056 176.621 174.600 -0.059 0.000 1.016 176 S CA 1.022 59.188 58.200 -0.057 0.000 0.974 176 S CB -0.241 62.922 63.200 -0.061 0.000 0.786 176 S HN 0.489 nan 8.310 nan 0.000 0.492 177 A N 0.031 122.832 122.820 -0.033 0.000 2.172 177 A HA 0.094 4.384 4.320 -0.050 0.000 0.216 177 A C 1.442 178.943 177.584 -0.138 0.000 1.154 177 A CA 0.782 52.784 52.037 -0.058 0.000 0.701 177 A CB -0.594 18.388 19.000 -0.031 0.000 0.789 177 A HN 0.470 nan 8.150 nan 0.000 0.465 178 F N 0.441 120.166 119.950 -0.376 0.000 2.754 178 F HA 0.065 4.563 4.527 -0.049 0.000 0.297 178 F C 1.778 177.278 175.800 -0.500 0.000 1.122 178 F CA 0.899 58.560 58.000 -0.565 0.000 1.400 178 F CB -0.048 38.252 39.000 -1.167 0.000 1.117 178 F HN 0.223 nan 8.300 nan 0.000 0.587 179 T N 0.000 114.441 114.554 -0.188 0.000 3.816 179 T HA 0.000 4.320 4.350 -0.050 0.000 0.228 179 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 179 T CB 0.000 68.878 68.868 0.017 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658