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 3ogl_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAAXXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.610 176.600 0.017 0.000 0.988 5 K CA 0.000 56.294 56.287 0.012 0.000 0.838 5 K CB 0.000 32.508 32.500 0.013 0.000 1.064 6 I N 1.279 121.864 120.570 0.025 0.000 2.846 6 I HA 0.532 4.703 4.170 0.003 0.000 0.307 6 I C -0.505 175.642 176.117 0.049 0.000 1.053 6 I CA -1.568 59.749 61.300 0.029 0.000 1.050 6 I CB 2.198 40.211 38.000 0.022 0.000 1.239 6 I HN 0.179 nan 8.210 nan 0.000 0.439 7 V N 5.220 125.165 119.914 0.051 0.000 2.417 7 V HA 0.440 4.562 4.120 0.003 0.000 0.291 7 V C -0.307 175.838 176.094 0.086 0.000 1.024 7 V CA -0.493 61.852 62.300 0.074 0.000 0.861 7 V CB 1.598 33.456 31.823 0.058 0.000 0.985 7 V HN 0.397 nan 8.190 nan 0.000 0.436 8 L N 5.444 126.746 121.223 0.132 0.000 2.319 8 L HA 0.568 4.909 4.340 0.003 0.000 0.281 8 L C -0.075 176.901 176.870 0.178 0.000 1.005 8 L CA -0.598 54.315 54.840 0.121 0.000 0.828 8 L CB 1.348 43.455 42.059 0.080 0.000 1.227 8 L HN 0.479 nan 8.230 nan 0.000 0.415 9 K N 2.451 122.930 120.400 0.132 0.000 2.264 9 K HA 0.301 4.623 4.320 0.003 0.000 0.277 9 K C 0.272 176.956 176.600 0.141 0.000 1.067 9 K CA -0.239 56.135 56.287 0.145 0.000 0.900 9 K CB 1.602 34.161 32.500 0.098 0.000 1.124 9 K HN 0.650 nan 8.250 nan 0.000 0.469 10 S N 1.484 117.298 115.700 0.189 0.000 2.617 10 S HA -0.038 4.434 4.470 0.003 0.000 0.255 10 S C 1.160 175.827 174.600 0.111 0.000 1.318 10 S CA -0.258 58.030 58.200 0.146 0.000 0.978 10 S CB 1.188 64.513 63.200 0.207 0.000 0.961 10 S HN 0.538 nan 8.310 nan 0.000 0.582 11 S N 0.287 116.038 115.700 0.085 0.000 2.786 11 S HA 0.081 4.552 4.470 0.003 0.000 0.223 11 S C -0.355 174.277 174.600 0.052 0.000 0.956 11 S CA 0.507 58.741 58.200 0.057 0.000 0.961 11 S CB -1.119 62.097 63.200 0.026 0.000 0.784 11 S HN 0.744 nan 8.310 nan 0.000 0.519 12 D N -0.978 119.464 120.400 0.070 0.000 2.914 12 D HA 0.297 4.939 4.640 0.003 0.000 0.349 12 D C 0.372 176.710 176.300 0.063 0.000 1.540 12 D CA -0.094 53.941 54.000 0.058 0.000 0.778 12 D CB -0.425 40.407 40.800 0.055 0.000 1.213 12 D HN 0.195 nan 8.370 nan 0.000 0.451 13 G N 0.783 109.625 108.800 0.069 0.000 2.402 13 G HA2 -0.098 3.863 3.960 0.003 0.000 0.206 13 G HA3 -0.098 3.863 3.960 0.003 0.000 0.206 13 G C -0.372 174.571 174.900 0.072 0.000 0.637 13 G CA -0.192 44.947 45.100 0.064 0.000 0.974 13 G HN 0.278 nan 8.290 nan 0.000 0.308 14 E N 1.433 121.696 120.200 0.105 0.000 2.777 14 E HA 0.146 4.497 4.350 0.003 0.000 0.375 14 E C 0.132 176.808 176.600 0.126 0.000 1.093 14 E CA -0.362 56.096 56.400 0.097 0.000 0.755 14 E CB 0.506 30.325 29.700 0.199 0.000 1.595 14 E HN 0.526 nan 8.360 nan 0.000 0.380 15 S N 1.207 116.928 115.700 0.034 0.000 2.558 15 S HA 0.157 4.629 4.470 0.003 0.000 0.291 15 S C -0.065 174.510 174.600 -0.042 0.000 1.306 15 S CA 0.466 58.697 58.200 0.052 0.000 1.056 15 S CB 0.139 63.344 63.200 0.008 0.000 0.836 15 S HN 0.230 nan 8.310 nan 0.000 0.504 16 F N 1.262 121.229 119.950 0.028 0.000 2.499 16 F HA 0.289 4.818 4.527 0.003 0.000 0.333 16 F C 0.156 175.970 175.800 0.024 0.000 1.138 16 F CA -0.817 57.201 58.000 0.030 0.000 0.945 16 F CB 1.533 40.556 39.000 0.038 0.000 1.181 16 F HN 0.484 nan 8.300 nan 0.000 0.435 17 E N 4.001 124.278 120.200 0.129 0.000 2.129 17 E HA 0.481 4.833 4.350 0.003 0.000 0.283 17 E C -1.177 175.491 176.600 0.113 0.000 1.080 17 E CA -0.271 56.183 56.400 0.090 0.000 0.867 17 E CB 0.627 30.349 29.700 0.036 0.000 1.056 17 E HN 0.421 nan 8.360 nan 0.000 0.404 18 V N 1.146 121.117 119.914 0.095 0.000 3.007 18 V HA 0.601 4.723 4.120 0.003 0.000 0.311 18 V C -0.406 175.712 176.094 0.041 0.000 1.120 18 V CA -1.146 61.199 62.300 0.076 0.000 0.980 18 V CB 1.910 33.781 31.823 0.081 0.000 1.033 18 V HN 0.559 nan 8.190 nan 0.000 0.429 19 E N 1.094 121.309 120.200 0.025 0.000 2.392 19 E HA 0.250 4.601 4.350 0.003 0.000 0.256 19 E C 0.913 177.516 176.600 0.005 0.000 1.145 19 E CA 0.370 56.775 56.400 0.010 0.000 0.929 19 E CB 0.921 30.619 29.700 -0.002 0.000 0.998 19 E HN 0.959 nan 8.360 nan 0.000 0.442 20 E N 1.575 121.774 120.200 -0.002 0.000 2.013 20 E HA -0.285 4.066 4.350 0.003 0.000 0.202 20 E C 1.651 178.244 176.600 -0.012 0.000 1.018 20 E CA 2.168 58.564 56.400 -0.007 0.000 0.834 20 E CB -0.372 29.322 29.700 -0.010 0.000 0.770 20 E HN 0.547 nan 8.360 nan 0.000 0.459 21 A N -0.075 122.735 122.820 -0.016 0.000 2.121 21 A HA -0.053 4.269 4.320 0.003 0.000 0.218 21 A C 2.414 179.985 177.584 -0.021 0.000 1.154 21 A CA 1.287 53.311 52.037 -0.021 0.000 0.679 21 A CB -0.372 18.613 19.000 -0.026 0.000 0.795 21 A HN 0.243 nan 8.150 nan 0.000 0.458 22 V N -0.638 119.266 119.914 -0.016 0.000 2.407 22 V HA -0.135 3.987 4.120 0.003 0.000 0.245 22 V C 2.914 179.005 176.094 -0.005 0.000 1.041 22 V CA 1.723 64.015 62.300 -0.014 0.000 1.040 22 V CB -0.649 31.169 31.823 -0.009 0.000 0.671 22 V HN 0.572 nan 8.190 nan 0.000 0.455 23 A N -0.801 122.017 122.820 -0.002 0.000 2.119 23 A HA 0.018 4.339 4.320 0.003 0.000 0.217 23 A C 1.991 179.568 177.584 -0.010 0.000 1.153 23 A CA 0.941 52.976 52.037 -0.002 0.000 0.692 23 A CB -0.369 18.632 19.000 0.003 0.000 0.799 23 A HN 0.516 nan 8.150 nan 0.000 0.458 24 L N -0.470 120.744 121.223 -0.014 0.000 2.599 24 L HA 0.005 4.346 4.340 0.003 0.000 0.230 24 L C 1.822 178.683 176.870 -0.015 0.000 1.141 24 L CA 0.095 54.922 54.840 -0.021 0.000 0.877 24 L CB -0.210 41.832 42.059 -0.028 0.000 1.009 24 L HN 0.280 nan 8.230 nan 0.000 0.447 25 E N 0.014 120.210 120.200 -0.006 0.000 2.153 25 E HA -0.110 4.242 4.350 0.003 0.000 0.194 25 E C 1.164 177.770 176.600 0.011 0.000 0.988 25 E CA 0.455 56.858 56.400 0.005 0.000 0.811 25 E CB 0.024 29.732 29.700 0.013 0.000 0.746 25 E HN 0.160 nan 8.360 nan 0.000 0.466 26 S N 1.201 116.903 115.700 0.004 0.000 2.405 26 S HA 0.049 4.521 4.470 0.003 0.000 0.291 26 S C 0.869 175.471 174.600 0.004 0.000 1.137 26 S CA -0.303 57.896 58.200 -0.002 0.000 1.061 26 S CB 0.495 63.680 63.200 -0.024 0.000 1.001 26 S HN 0.054 nan 8.310 nan 0.000 0.507 27 Q N 2.986 122.804 119.800 0.030 0.000 2.561 27 Q HA -0.072 4.270 4.340 0.003 0.000 0.217 27 Q C 1.210 177.290 176.000 0.132 0.000 0.980 27 Q CA 1.120 56.978 55.803 0.092 0.000 0.927 27 Q CB -0.055 28.766 28.738 0.139 0.000 0.980 27 Q HN 0.738 nan 8.270 nan 0.000 0.525 28 T N 0.311 114.881 114.554 0.026 0.000 2.937 28 T HA 0.059 4.411 4.350 0.003 0.000 0.260 28 T C 1.745 176.433 174.700 -0.019 0.000 1.051 28 T CA 0.474 62.563 62.100 -0.019 0.000 1.141 28 T CB 0.151 68.936 68.868 -0.138 0.000 0.879 28 T HN 0.246 nan 8.240 nan 0.000 0.459 29 I N 1.157 121.708 120.570 -0.032 0.000 2.876 29 I HA 0.089 4.261 4.170 0.003 0.000 0.264 29 I C 2.792 178.896 176.117 -0.022 0.000 1.204 29 I CA 0.343 61.625 61.300 -0.029 0.000 1.485 29 I CB -0.455 37.525 38.000 -0.033 0.000 1.103 29 I HN 0.151 nan 8.210 nan 0.000 0.446 30 A N 0.834 123.638 122.820 -0.027 0.000 1.855 30 A HA -0.180 4.141 4.320 0.003 0.000 0.215 30 A C 1.990 179.503 177.584 -0.119 0.000 1.191 30 A CA 1.246 53.231 52.037 -0.087 0.000 0.613 30 A CB -0.907 18.014 19.000 -0.131 0.000 0.829 30 A HN 0.400 nan 8.150 nan 0.000 0.442 31 H N -1.720 117.334 119.070 -0.026 0.000 2.566 31 H HA 0.126 4.684 4.556 0.003 0.000 0.277 31 H C 1.056 176.370 175.328 -0.022 0.000 1.046 31 H CA 1.065 57.100 56.048 -0.023 0.000 1.172 31 H CB -0.012 29.735 29.762 -0.024 0.000 1.319 31 H HN 0.517 nan 8.280 nan 0.000 0.621 32 M N 0.363 119.989 119.600 0.042 0.000 2.347 32 M HA 0.025 4.506 4.480 0.003 0.000 0.324 32 M C 0.797 177.099 176.300 0.004 0.000 1.028 32 M CA 0.095 55.408 55.300 0.023 0.000 0.988 32 M CB 0.661 33.266 32.600 0.009 0.000 1.528 32 M HN 0.042 nan 8.290 nan 0.000 0.550 33 V N -2.650 117.257 119.914 -0.012 0.000 3.444 33 V HA 0.297 4.419 4.120 0.003 0.000 0.308 33 V C 1.167 177.251 176.094 -0.016 0.000 1.371 33 V CA -0.045 62.245 62.300 -0.017 0.000 1.141 33 V CB -0.564 31.243 31.823 -0.027 0.000 1.037 33 V HN 0.189 nan 8.190 nan 0.000 0.433 34 E N 2.947 123.143 120.200 -0.008 0.000 2.048 34 E HA -0.014 4.337 4.350 0.003 0.000 0.193 34 E C 1.013 177.618 176.600 0.008 0.000 0.956 34 E CA 1.505 57.905 56.400 -0.000 0.000 0.846 34 E CB -0.727 28.982 29.700 0.014 0.000 0.827 34 E HN 0.898 nan 8.360 nan 0.000 0.466 35 D N 2.805 123.215 120.400 0.016 0.000 2.826 35 D HA -0.002 4.640 4.640 0.003 0.000 0.247 35 D C -0.865 175.442 176.300 0.012 0.000 1.238 35 D CA -0.136 53.873 54.000 0.015 0.000 0.894 35 D CB -1.072 39.739 40.800 0.019 0.000 1.100 35 D HN -0.019 nan 8.370 nan 0.000 0.453 36 D N -0.489 119.915 120.400 0.007 0.000 3.030 36 D HA -0.177 4.464 4.640 0.003 0.000 0.281 36 D C 0.272 176.578 176.300 0.009 0.000 1.522 36 D CA -0.248 53.756 54.000 0.006 0.000 1.219 36 D CB -0.359 40.442 40.800 0.002 0.000 1.176 36 D HN 0.320 nan 8.370 nan 0.000 0.603 37 C N 1.878 121.185 119.300 0.011 0.000 2.539 37 C HA -0.038 4.424 4.460 0.003 0.000 0.271 37 C C 2.277 177.275 174.990 0.014 0.000 1.412 37 C CA -0.344 58.682 59.018 0.014 0.000 1.729 37 C CB -1.193 26.556 27.740 0.016 0.000 1.739 37 C HN 0.644 nan 8.230 nan 0.000 0.570 38 V N 1.280 121.201 119.914 0.012 0.000 3.026 38 V HA -0.188 3.933 4.120 0.003 0.000 0.265 38 V C 1.806 177.909 176.094 0.014 0.000 1.121 38 V CA 1.860 64.168 62.300 0.013 0.000 1.142 38 V CB -0.757 31.071 31.823 0.009 0.000 0.730 38 V HN 0.492 nan 8.190 nan 0.000 0.503 39 D N 1.229 121.636 120.400 0.013 0.000 2.116 39 D HA -0.150 4.492 4.640 0.003 0.000 0.193 39 D C 1.473 177.782 176.300 0.015 0.000 0.998 39 D CA 1.511 55.518 54.000 0.012 0.000 0.836 39 D CB -0.302 40.505 40.800 0.011 0.000 0.951 39 D HN 0.441 nan 8.370 nan 0.000 0.449 40 N N -0.101 118.610 118.700 0.018 0.000 2.273 40 N HA 0.328 5.070 4.740 0.003 0.000 0.231 40 N C 0.126 175.652 175.510 0.027 0.000 1.134 40 N CA 0.506 53.569 53.050 0.021 0.000 0.856 40 N CB 0.828 39.328 38.487 0.021 0.000 1.068 40 N HN 0.166 nan 8.380 nan 0.000 0.510 41 G N 0.291 109.108 108.800 0.027 0.000 2.778 41 G HA2 -0.227 3.734 3.960 0.003 0.000 0.686 41 G HA3 -0.227 3.734 3.960 0.003 0.000 0.686 41 G C -0.256 174.665 174.900 0.036 0.000 1.309 41 G CA -0.288 44.833 45.100 0.035 0.000 0.904 41 G HN 0.347 nan 8.290 nan 0.000 0.593 42 V N 4.029 123.964 119.914 0.035 0.000 2.425 42 V HA 0.523 4.645 4.120 0.003 0.000 0.276 42 V C -1.509 174.610 176.094 0.043 0.000 1.017 42 V CA -0.791 61.527 62.300 0.029 0.000 1.062 42 V CB 0.729 32.561 31.823 0.015 0.000 0.997 42 V HN 0.744 nan 8.190 nan 0.000 0.476 43 P HA 0.454 nan 4.420 nan 0.000 0.293 43 P C -1.216 176.133 177.300 0.082 0.000 1.313 43 P CA -0.412 62.726 63.100 0.063 0.000 0.787 43 P CB 0.949 32.683 31.700 0.057 0.000 0.910 44 L N 2.773 124.063 121.223 0.112 0.000 2.492 44 L HA 0.543 4.885 4.340 0.003 0.000 0.258 44 L C -2.580 174.419 176.870 0.214 0.000 1.028 44 L CA -1.783 53.177 54.840 0.200 0.000 0.900 44 L CB 1.543 43.704 42.059 0.170 0.000 1.191 44 L HN 0.035 nan 8.230 nan 0.000 0.459 45 P HA 0.245 nan 4.420 nan 0.000 0.258 45 P C -0.022 177.270 177.300 -0.014 0.000 1.416 45 P CA 0.318 63.460 63.100 0.070 0.000 0.927 45 P CB 0.177 31.909 31.700 0.054 0.000 1.444 46 N N -0.904 117.740 118.700 -0.093 0.000 2.187 46 N HA 0.122 4.863 4.740 0.003 0.000 0.212 46 N C -0.706 174.647 175.510 -0.262 0.000 1.152 46 N CA -0.117 52.710 53.050 -0.372 0.000 0.872 46 N CB 0.845 38.737 38.487 -0.991 0.000 1.025 46 N HN -0.095 nan 8.380 nan 0.000 0.514 47 V N 1.075 120.968 119.914 -0.035 0.000 2.357 47 V HA 0.207 4.328 4.120 0.003 0.000 0.284 47 V C 0.648 176.753 176.094 0.019 0.000 1.018 47 V CA -0.734 61.581 62.300 0.024 0.000 0.841 47 V CB 1.366 33.251 31.823 0.105 0.000 0.991 47 V HN 0.010 nan 8.190 nan 0.000 0.437 48 T N 2.964 117.523 114.554 0.008 0.000 2.946 48 T HA -0.034 4.318 4.350 0.003 0.000 0.312 48 T C 1.446 176.168 174.700 0.037 0.000 1.066 48 T CA 1.089 63.203 62.100 0.023 0.000 1.138 48 T CB 0.894 69.772 68.868 0.017 0.000 1.014 48 T HN 0.925 nan 8.240 nan 0.000 0.544 49 S N 2.488 118.235 115.700 0.077 0.000 2.368 49 S HA -0.081 4.391 4.470 0.003 0.000 0.224 49 S C 2.040 176.717 174.600 0.128 0.000 1.029 49 S CA 1.419 59.703 58.200 0.139 0.000 0.988 49 S CB -0.249 63.096 63.200 0.242 0.000 0.838 49 S HN 0.744 nan 8.310 nan 0.000 0.462 50 K N 0.349 120.812 120.400 0.104 0.000 2.113 50 K HA -0.123 4.198 4.320 0.003 0.000 0.208 50 K C 1.875 178.511 176.600 0.060 0.000 1.047 50 K CA 1.530 57.870 56.287 0.089 0.000 0.928 50 K CB -0.199 32.334 32.500 0.056 0.000 0.716 50 K HN 0.348 nan 8.250 nan 0.000 0.446 51 I N 1.232 121.821 120.570 0.031 0.000 2.235 51 I HA -0.207 3.965 4.170 0.003 0.000 0.241 51 I C 2.376 178.494 176.117 0.000 0.000 1.085 51 I CA 0.577 61.889 61.300 0.021 0.000 1.378 51 I CB -1.003 37.007 38.000 0.017 0.000 1.076 51 I HN 0.262 nan 8.210 nan 0.000 0.415 52 L N 1.805 122.987 121.223 -0.067 0.000 2.081 52 L HA -0.190 4.151 4.340 0.003 0.000 0.212 52 L C 2.531 179.248 176.870 -0.256 0.000 1.080 52 L CA 2.220 56.946 54.840 -0.191 0.000 0.754 52 L CB -1.052 40.803 42.059 -0.341 0.000 0.893 52 L HN 0.208 nan 8.230 nan 0.000 0.433 53 A N -0.466 122.238 122.820 -0.193 0.000 1.859 53 A HA -0.283 4.039 4.320 0.003 0.000 0.217 53 A C 2.405 180.053 177.584 0.107 0.000 1.198 53 A CA 2.231 54.272 52.037 0.005 0.000 0.629 53 A CB -0.680 18.434 19.000 0.191 0.000 0.830 53 A HN 0.512 nan 8.150 nan 0.000 0.446 54 K N -0.579 119.907 120.400 0.143 0.000 2.152 54 K HA -0.094 4.227 4.320 0.003 0.000 0.206 54 K C 1.923 178.720 176.600 0.329 0.000 1.048 54 K CA 1.413 57.864 56.287 0.273 0.000 0.933 54 K CB -0.363 32.264 32.500 0.212 0.000 0.721 54 K HN 0.351 nan 8.250 nan 0.000 0.447 55 V N 1.684 121.708 119.914 0.184 0.000 2.307 55 V HA -0.247 3.874 4.120 0.003 0.000 0.245 55 V C 2.146 178.333 176.094 0.155 0.000 1.045 55 V CA 1.649 64.049 62.300 0.166 0.000 1.024 55 V CB -0.370 31.498 31.823 0.074 0.000 0.651 55 V HN 0.270 nan 8.190 nan 0.000 0.449 56 I N 0.043 120.661 120.570 0.080 0.000 2.286 56 I HA -0.259 3.913 4.170 0.003 0.000 0.248 56 I C 2.565 178.740 176.117 0.098 0.000 1.115 56 I CA 1.847 63.186 61.300 0.065 0.000 1.392 56 I CB -0.467 37.552 38.000 0.032 0.000 1.065 56 I HN 0.419 nan 8.210 nan 0.000 0.418 57 E N 0.764 121.058 120.200 0.157 0.000 2.085 57 E HA -0.301 4.051 4.350 0.003 0.000 0.194 57 E C 2.247 178.922 176.600 0.124 0.000 0.994 57 E CA 1.582 58.093 56.400 0.185 0.000 0.801 57 E CB -0.179 29.719 29.700 0.330 0.000 0.743 57 E HN 0.547 nan 8.360 nan 0.000 0.453 58 Y N 0.556 120.825 120.300 -0.052 0.000 2.133 58 Y HA -0.237 4.315 4.550 0.003 0.000 0.287 58 Y C 2.362 178.239 175.900 -0.039 0.000 1.134 58 Y CA 1.778 59.785 58.100 -0.155 0.000 1.133 58 Y CB -0.617 37.688 38.460 -0.258 0.000 0.987 58 Y HN 0.164 nan 8.280 nan 0.000 0.502 59 C N 0.606 119.898 119.300 -0.013 0.000 2.429 59 C HA -0.150 4.312 4.460 0.003 0.000 0.277 59 C C 2.618 177.532 174.990 -0.126 0.000 1.262 59 C CA 1.391 60.353 59.018 -0.093 0.000 1.733 59 C CB -1.109 26.641 27.740 0.017 0.000 2.010 59 C HN 0.557 nan 8.230 nan 0.000 0.483 60 K N 1.442 121.786 120.400 -0.094 0.000 2.015 60 K HA -0.250 4.072 4.320 0.003 0.000 0.216 60 K C 2.213 178.680 176.600 -0.221 0.000 1.052 60 K CA 2.109 58.324 56.287 -0.121 0.000 0.937 60 K CB -0.344 32.103 32.500 -0.088 0.000 0.719 60 K HN 0.332 nan 8.250 nan 0.000 0.446 61 R N -0.695 119.592 120.500 -0.355 0.000 2.096 61 R HA -0.099 4.242 4.340 0.003 0.000 0.235 61 R C 1.970 177.986 176.300 -0.473 0.000 1.127 61 R CA 1.934 57.701 56.100 -0.555 0.000 0.968 61 R CB -0.594 29.055 30.300 -1.085 0.000 0.861 61 R HN 0.471 nan 8.270 nan 0.000 0.440 62 H N -1.177 117.601 119.070 -0.486 0.000 2.395 62 H HA 0.051 4.608 4.556 0.003 0.000 0.299 62 H C 1.771 176.951 175.328 -0.248 0.000 1.070 62 H CA 1.615 57.427 56.048 -0.393 0.000 1.356 62 H CB 0.161 29.622 29.762 -0.502 0.000 1.401 62 H HN -0.027 nan 8.280 nan 0.000 0.524 63 V N 0.780 120.629 119.914 -0.109 0.000 2.407 63 V HA -0.204 3.917 4.120 0.003 0.000 0.248 63 V C 1.008 177.034 176.094 -0.113 0.000 1.055 63 V CA 1.624 63.870 62.300 -0.090 0.000 1.049 63 V CB -0.326 31.451 31.823 -0.077 0.000 0.662 63 V HN 0.497 nan 8.190 nan 0.000 0.455 64 E N 0.299 120.404 120.200 -0.159 0.000 2.651 64 E HA 0.194 4.545 4.350 0.003 0.000 0.236 64 E C 1.008 177.503 176.600 -0.175 0.000 1.422 64 E CA 0.343 56.646 56.400 -0.162 0.000 1.534 64 E CB -0.134 29.451 29.700 -0.192 0.000 1.381 64 E HN 0.553 nan 8.360 nan 0.000 0.435 65 A N 0.351 123.082 122.820 -0.148 0.000 2.535 65 A HA 0.447 4.769 4.320 0.003 0.000 0.273 65 A C 1.741 179.274 177.584 -0.084 0.000 1.267 65 A CA 0.255 52.215 52.037 -0.129 0.000 0.940 65 A CB 0.262 19.182 19.000 -0.134 0.000 1.101 65 A HN 0.370 nan 8.150 nan 0.000 0.521 66 A N 0.668 123.441 122.820 -0.077 0.000 1.841 66 A HA 0.394 4.716 4.320 0.003 0.000 0.214 66 A C 1.759 179.311 177.584 -0.054 0.000 1.195 66 A CA 1.240 53.243 52.037 -0.057 0.000 0.611 66 A CB -0.952 18.016 19.000 -0.053 0.000 0.835 66 A HN 1.111 nan 8.150 nan 0.000 0.443 81 D N 1.123 121.524 120.400 0.001 0.000 2.097 81 D HA -0.104 4.538 4.640 0.003 0.000 0.195 81 D C 1.086 177.400 176.300 0.024 0.000 0.989 81 D CA 1.185 55.194 54.000 0.015 0.000 0.827 81 D CB 0.128 40.934 40.800 0.011 0.000 0.966 81 D HN 0.137 nan 8.370 nan 0.000 0.456 82 D N -0.479 119.929 120.400 0.013 0.000 2.340 82 D HA 0.013 4.655 4.640 0.003 0.000 0.220 82 D C 1.931 178.260 176.300 0.048 0.000 1.039 82 D CA -0.071 53.947 54.000 0.030 0.000 0.866 82 D CB 0.551 41.357 40.800 0.010 0.000 0.913 82 D HN 0.298 nan 8.370 nan 0.000 0.523 83 L N 0.445 121.681 121.223 0.021 0.000 2.084 83 L HA -0.049 4.292 4.340 0.003 0.000 0.202 83 L C 2.198 179.153 176.870 0.142 0.000 1.074 83 L CA 0.783 55.638 54.840 0.025 0.000 0.757 83 L CB 0.033 42.037 42.059 -0.092 0.000 0.918 83 L HN -0.154 nan 8.230 nan 0.000 0.444 84 K N 0.044 120.514 120.400 0.116 0.000 2.286 84 K HA -0.185 4.137 4.320 0.003 0.000 0.203 84 K C 1.968 178.652 176.600 0.140 0.000 1.045 84 K CA 1.155 57.524 56.287 0.137 0.000 0.935 84 K CB -0.192 32.367 32.500 0.098 0.000 0.737 84 K HN 0.329 nan 8.250 nan 0.000 0.460 85 A N 2.023 124.923 122.820 0.133 0.000 1.835 85 A HA -0.192 4.129 4.320 0.003 0.000 0.215 85 A C 1.920 179.615 177.584 0.185 0.000 1.199 85 A CA 1.285 53.401 52.037 0.133 0.000 0.615 85 A CB -1.125 17.945 19.000 0.115 0.000 0.838 85 A HN 0.664 nan 8.150 nan 0.000 0.444 86 W N 1.276 122.607 121.300 0.052 0.000 2.342 86 W HA -0.199 4.463 4.660 0.003 0.000 0.297 86 W C 1.092 177.712 176.519 0.169 0.000 1.213 86 W CA 2.228 59.622 57.345 0.081 0.000 1.251 86 W CB -0.648 28.825 29.460 0.021 0.000 1.136 86 W HN 0.400 nan 8.180 nan 0.000 0.526 87 D N 0.820 121.415 120.400 0.325 0.000 2.087 87 D HA -0.172 4.470 4.640 0.003 0.000 0.192 87 D C 2.545 178.932 176.300 0.146 0.000 0.993 87 D CA 2.747 56.930 54.000 0.304 0.000 0.828 87 D CB -0.943 40.093 40.800 0.393 0.000 0.968 87 D HN 0.146 nan 8.370 nan 0.000 0.448 88 A N 0.771 123.656 122.820 0.109 0.000 1.892 88 A HA -0.251 4.070 4.320 0.003 0.000 0.218 88 A C 2.001 179.577 177.584 -0.014 0.000 1.188 88 A CA 2.263 54.329 52.037 0.049 0.000 0.631 88 A CB -0.702 18.328 19.000 0.050 0.000 0.822 88 A HN 0.164 nan 8.150 nan 0.000 0.447 89 D N -1.775 118.599 120.400 -0.044 0.000 2.224 89 D HA -0.092 4.549 4.640 0.003 0.000 0.205 89 D C 1.519 177.701 176.300 -0.197 0.000 0.965 89 D CA 0.740 54.676 54.000 -0.106 0.000 0.852 89 D CB -0.261 40.487 40.800 -0.085 0.000 0.947 89 D HN 0.384 nan 8.370 nan 0.000 0.494 90 F N 0.384 120.061 119.950 -0.454 0.000 2.293 90 F HA -0.017 4.512 4.527 0.003 0.000 0.300 90 F C 1.889 177.543 175.800 -0.243 0.000 1.086 90 F CA 0.895 58.592 58.000 -0.506 0.000 1.375 90 F CB -0.041 38.587 39.000 -0.620 0.000 1.045 90 F HN -0.100 nan 8.300 nan 0.000 0.516 91 M N 0.099 119.558 119.600 -0.234 0.000 2.556 91 M HA 0.036 4.517 4.480 0.003 0.000 0.245 91 M C 0.508 176.672 176.300 -0.226 0.000 1.128 91 M CA 0.533 55.682 55.300 -0.251 0.000 1.069 91 M CB -0.635 31.913 32.600 -0.087 0.000 1.469 91 M HN -0.051 nan 8.290 nan 0.000 0.494 92 K N 2.658 122.937 120.400 -0.202 0.000 2.360 92 K HA 0.148 4.469 4.320 0.003 0.000 0.225 92 K C 0.018 176.501 176.600 -0.195 0.000 1.246 92 K CA 0.228 56.416 56.287 -0.165 0.000 1.198 92 K CB -0.947 31.477 32.500 -0.127 0.000 1.348 92 K HN 0.410 nan 8.250 nan 0.000 0.232 93 I N -2.712 117.728 120.570 -0.217 0.000 3.206 93 I HA 0.362 4.534 4.170 0.003 0.000 0.313 93 I C -0.130 175.866 176.117 -0.202 0.000 1.103 93 I CA -1.461 59.708 61.300 -0.219 0.000 0.985 93 I CB 1.480 39.315 38.000 -0.276 0.000 1.240 93 I HN 0.036 nan 8.210 nan 0.000 0.464 94 D N 1.712 121.994 120.400 -0.196 0.000 2.358 94 D HA 0.071 4.712 4.640 0.003 0.000 0.244 94 D C 0.384 176.501 176.300 -0.306 0.000 1.163 94 D CA -0.219 53.652 54.000 -0.214 0.000 0.945 94 D CB 1.360 42.054 40.800 -0.177 0.000 1.152 94 D HN 0.774 nan 8.370 nan 0.000 0.451 95 Q N 0.648 120.219 119.800 -0.382 0.000 2.014 95 Q HA -0.224 4.118 4.340 0.003 0.000 0.207 95 Q C 2.250 177.702 176.000 -0.913 0.000 0.993 95 Q CA 2.339 57.724 55.803 -0.696 0.000 0.850 95 Q CB -0.444 27.910 28.738 -0.640 0.000 0.916 95 Q HN 0.741 nan 8.270 nan 0.000 0.417 96 A N 0.399 122.895 122.820 -0.541 0.000 1.927 96 A HA -0.269 4.053 4.320 0.003 0.000 0.220 96 A C 2.259 179.703 177.584 -0.234 0.000 1.185 96 A CA 2.298 54.143 52.037 -0.319 0.000 0.639 96 A CB -1.078 17.838 19.000 -0.139 0.000 0.820 96 A HN 0.392 nan 8.150 nan 0.000 0.451 97 T N -0.461 113.955 114.554 -0.230 0.000 2.812 97 T HA -0.073 4.278 4.350 0.003 0.000 0.264 97 T C 1.825 176.436 174.700 -0.148 0.000 1.042 97 T CA 1.286 63.293 62.100 -0.155 0.000 1.140 97 T CB -0.348 68.426 68.868 -0.157 0.000 0.870 97 T HN 0.339 nan 8.240 nan 0.000 0.445 98 L N 1.087 122.169 121.223 -0.234 0.000 2.013 98 L HA -0.099 4.242 4.340 0.003 0.000 0.212 98 L C 1.892 178.808 176.870 0.076 0.000 1.073 98 L CA 1.949 56.703 54.840 -0.143 0.000 0.753 98 L CB -1.076 40.861 42.059 -0.203 0.000 0.890 98 L HN 0.170 nan 8.230 nan 0.000 0.432 99 F N 0.198 120.141 119.950 -0.012 0.000 2.102 99 F HA -0.142 4.386 4.527 0.002 0.000 0.298 99 F C 2.609 178.402 175.800 -0.013 0.000 1.105 99 F CA 1.077 59.076 58.000 -0.001 0.000 1.239 99 F CB -1.393 37.617 39.000 0.016 0.000 0.991 99 F HN 0.176 nan 8.300 nan 0.000 0.474 100 E N 0.270 120.569 120.200 0.165 0.000 2.267 100 E HA -0.167 4.184 4.350 0.003 0.000 0.197 100 E C 2.487 179.120 176.600 0.056 0.000 0.998 100 E CA 0.582 57.030 56.400 0.079 0.000 0.830 100 E CB -0.416 29.304 29.700 0.034 0.000 0.751 100 E HN 0.415 nan 8.360 nan 0.000 0.491 101 L N -0.042 121.211 121.223 0.051 0.000 2.127 101 L HA -0.045 4.297 4.340 0.003 0.000 0.203 101 L C 2.397 179.292 176.870 0.043 0.000 1.080 101 L CA 0.408 55.268 54.840 0.034 0.000 0.768 101 L CB -0.175 41.884 42.059 -0.000 0.000 0.924 101 L HN 0.092 nan 8.230 nan 0.000 0.444 102 I N -0.055 120.552 120.570 0.062 0.000 2.099 102 I HA -0.375 3.797 4.170 0.003 0.000 0.239 102 I C 2.466 178.610 176.117 0.045 0.000 1.066 102 I CA 1.527 62.857 61.300 0.049 0.000 1.324 102 I CB -0.339 37.697 38.000 0.060 0.000 1.037 102 I HN 0.207 nan 8.210 nan 0.000 0.401 103 L N 0.583 121.836 121.223 0.050 0.000 2.051 103 L HA -0.300 4.042 4.340 0.003 0.000 0.214 103 L C 2.763 179.679 176.870 0.076 0.000 1.076 103 L CA 1.698 56.563 54.840 0.042 0.000 0.758 103 L CB -0.685 41.389 42.059 0.024 0.000 0.890 103 L HN 0.314 nan 8.230 nan 0.000 0.433 104 A N -0.573 122.295 122.820 0.081 0.000 1.872 104 A HA -0.086 4.236 4.320 0.003 0.000 0.214 104 A C 2.498 180.156 177.584 0.124 0.000 1.187 104 A CA 1.458 53.572 52.037 0.127 0.000 0.614 104 A CB -0.738 18.316 19.000 0.090 0.000 0.826 104 A HN 0.392 nan 8.150 nan 0.000 0.442 105 A N -0.021 122.839 122.820 0.068 0.000 1.972 105 A HA -0.198 4.123 4.320 0.003 0.000 0.219 105 A C 1.920 179.533 177.584 0.048 0.000 1.169 105 A CA 2.044 54.105 52.037 0.040 0.000 0.635 105 A CB -0.693 18.310 19.000 0.004 0.000 0.810 105 A HN 0.609 nan 8.150 nan 0.000 0.446 106 N N -2.040 116.699 118.700 0.066 0.000 2.300 106 N HA -0.127 4.615 4.740 0.003 0.000 0.179 106 N C 1.513 177.089 175.510 0.109 0.000 1.016 106 N CA 1.258 54.347 53.050 0.065 0.000 0.876 106 N CB -0.306 38.212 38.487 0.051 0.000 0.979 106 N HN 0.520 nan 8.380 nan 0.000 0.432 107 Y N 0.967 121.266 120.300 -0.001 0.000 2.220 107 Y HA 0.117 4.669 4.550 0.003 0.000 0.291 107 Y C 0.748 176.651 175.900 0.005 0.000 1.129 107 Y CA 0.950 59.050 58.100 -0.000 0.000 1.161 107 Y CB -0.301 38.159 38.460 0.000 0.000 0.997 107 Y HN -0.052 nan 8.280 nan 0.000 0.522 108 L N 0.083 121.241 121.223 -0.108 0.000 2.739 108 L HA 0.100 4.442 4.340 0.003 0.000 0.175 108 L C 0.540 177.372 176.870 -0.064 0.000 1.140 108 L CA -0.179 54.565 54.840 -0.161 0.000 1.033 108 L CB -0.220 41.794 42.059 -0.076 0.000 1.834 108 L HN 0.043 nan 8.230 nan 0.000 0.498 109 N N 0.296 118.978 118.700 -0.030 0.000 2.687 109 N HA 0.303 5.044 4.740 0.003 0.000 0.275 109 N C -1.237 174.283 175.510 0.015 0.000 1.789 109 N CA -0.081 52.968 53.050 -0.002 0.000 0.806 109 N CB 0.556 39.045 38.487 0.004 0.000 1.256 109 N HN 0.381 nan 8.380 nan 0.000 0.500 110 I N 1.493 122.075 120.570 0.020 0.000 2.276 110 I HA 0.132 4.303 4.170 0.003 0.000 0.290 110 I C 1.636 177.772 176.117 0.031 0.000 1.109 110 I CA -0.314 61.006 61.300 0.034 0.000 1.229 110 I CB 1.264 39.295 38.000 0.052 0.000 1.452 110 I HN 0.025 nan 8.210 nan 0.000 0.497 111 K N 5.362 125.781 120.400 0.032 0.000 2.057 111 K HA -0.178 4.143 4.320 0.003 0.000 0.207 111 K C 1.789 178.410 176.600 0.035 0.000 1.049 111 K CA 1.723 58.027 56.287 0.029 0.000 0.931 111 K CB 0.115 32.633 32.500 0.029 0.000 0.714 111 K HN 0.702 nan 8.250 nan 0.000 0.440 112 N N 1.113 119.844 118.700 0.052 0.000 2.289 112 N HA -0.198 4.543 4.740 0.003 0.000 0.184 112 N C 1.817 177.363 175.510 0.061 0.000 1.016 112 N CA 0.930 54.023 53.050 0.071 0.000 0.872 112 N CB -0.266 38.257 38.487 0.060 0.000 0.973 112 N HN 0.209 nan 8.380 nan 0.000 0.433 113 L N -0.056 121.170 121.223 0.005 0.000 2.307 113 L HA 0.218 4.560 4.340 0.003 0.000 0.211 113 L C 2.076 178.871 176.870 -0.124 0.000 1.099 113 L CA 0.591 55.303 54.840 -0.212 0.000 0.816 113 L CB -0.444 41.455 42.059 -0.266 0.000 0.952 113 L HN -0.018 nan 8.230 nan 0.000 0.455 114 L N -0.298 120.900 121.223 -0.041 0.000 2.044 114 L HA -0.122 4.220 4.340 0.003 0.000 0.205 114 L C 1.706 178.574 176.870 -0.003 0.000 1.075 114 L CA 1.613 56.444 54.840 -0.016 0.000 0.747 114 L CB -0.708 41.351 42.059 0.001 0.000 0.903 114 L HN 0.234 nan 8.230 nan 0.000 0.435 115 D N -1.059 119.346 120.400 0.009 0.000 2.393 115 D HA -0.183 4.458 4.640 0.003 0.000 0.220 115 D C 1.825 178.144 176.300 0.033 0.000 0.974 115 D CA 0.942 54.958 54.000 0.027 0.000 0.931 115 D CB 0.086 40.911 40.800 0.041 0.000 0.889 115 D HN 0.276 nan 8.370 nan 0.000 0.512 116 L N -0.569 120.661 121.223 0.011 0.000 2.433 116 L HA 0.064 4.406 4.340 0.003 0.000 0.200 116 L C 2.167 179.047 176.870 0.016 0.000 1.059 116 L CA 1.229 56.083 54.840 0.023 0.000 0.835 116 L CB -0.830 41.233 42.059 0.007 0.000 1.076 116 L HN 0.030 nan 8.230 nan 0.000 0.481 117 T N -2.687 111.861 114.554 -0.009 0.000 2.701 117 T HA -0.198 4.154 4.350 0.003 0.000 0.263 117 T C 1.996 176.727 174.700 0.050 0.000 1.040 117 T CA 1.497 63.606 62.100 0.016 0.000 1.147 117 T CB -1.558 67.316 68.868 0.011 0.000 0.865 117 T HN 0.412 nan 8.240 nan 0.000 0.426 118 C N 1.545 120.867 119.300 0.037 0.000 2.413 118 C HA -0.074 4.388 4.460 0.003 0.000 0.277 118 C C 2.960 177.978 174.990 0.046 0.000 1.228 118 C CA 1.193 60.233 59.018 0.037 0.000 1.731 118 C CB -1.385 26.364 27.740 0.015 0.000 2.042 118 C HN 0.586 nan 8.230 nan 0.000 0.468 119 Q N 0.606 120.431 119.800 0.042 0.000 2.234 119 Q HA -0.150 4.192 4.340 0.003 0.000 0.206 119 Q C 2.007 178.042 176.000 0.058 0.000 0.980 119 Q CA 2.147 57.978 55.803 0.047 0.000 0.869 119 Q CB -0.565 28.202 28.738 0.047 0.000 0.912 119 Q HN 0.663 nan 8.270 nan 0.000 0.436 120 T N -0.954 113.637 114.554 0.061 0.000 2.812 120 T HA -0.055 4.296 4.350 0.003 0.000 0.264 120 T C 1.667 176.427 174.700 0.100 0.000 1.042 120 T CA 1.235 63.372 62.100 0.062 0.000 1.140 120 T CB -0.159 68.731 68.868 0.037 0.000 0.870 120 T HN 0.103 nan 8.240 nan 0.000 0.445 121 V N 1.766 121.767 119.914 0.146 0.000 2.358 121 V HA -0.116 4.006 4.120 0.003 0.000 0.246 121 V C 2.887 179.089 176.094 0.180 0.000 1.047 121 V CA 1.606 64.048 62.300 0.237 0.000 1.035 121 V CB -1.171 30.804 31.823 0.254 0.000 0.658 121 V HN 0.498 nan 8.190 nan 0.000 0.452 122 A N -0.160 122.723 122.820 0.105 0.000 1.978 122 A HA -0.268 4.053 4.320 0.003 0.000 0.220 122 A C 1.947 179.581 177.584 0.083 0.000 1.170 122 A CA 2.068 54.150 52.037 0.076 0.000 0.636 122 A CB -0.595 18.432 19.000 0.046 0.000 0.810 122 A HN 0.533 nan 8.150 nan 0.000 0.448 123 D N -0.645 119.803 120.400 0.080 0.000 2.219 123 D HA -0.078 4.564 4.640 0.003 0.000 0.205 123 D C 1.896 178.240 176.300 0.074 0.000 0.970 123 D CA 1.044 55.084 54.000 0.066 0.000 0.851 123 D CB -0.284 40.547 40.800 0.051 0.000 0.943 123 D HN 0.516 nan 8.370 nan 0.000 0.488 124 M N -0.193 119.472 119.600 0.108 0.000 2.229 124 M HA -0.071 4.411 4.480 0.003 0.000 0.264 124 M C 1.918 178.308 176.300 0.149 0.000 1.063 124 M CA 0.884 56.251 55.300 0.112 0.000 1.114 124 M CB 0.144 32.832 32.600 0.146 0.000 1.387 124 M HN 0.023 nan 8.290 nan 0.000 0.420 125 I N -0.360 120.314 120.570 0.174 0.000 2.296 125 I HA -0.116 4.056 4.170 0.003 0.000 0.242 125 I C 0.759 176.929 176.117 0.089 0.000 1.087 125 I CA 0.645 62.035 61.300 0.150 0.000 1.393 125 I CB -0.841 37.225 38.000 0.110 0.000 1.093 125 I HN 0.145 nan 8.210 nan 0.000 0.421 126 K N 2.053 122.495 120.400 0.070 0.000 2.321 126 K HA 0.031 4.353 4.320 0.003 0.000 0.266 126 K C 0.878 177.504 176.600 0.044 0.000 1.215 126 K CA 0.798 57.115 56.287 0.050 0.000 1.225 126 K CB -0.260 32.266 32.500 0.044 0.000 0.827 126 K HN 0.635 nan 8.250 nan 0.000 0.478 127 G N 2.660 111.484 108.800 0.040 0.000 2.352 127 G HA2 -0.210 3.752 3.960 0.003 0.000 0.204 127 G HA3 -0.210 3.752 3.960 0.003 0.000 0.204 127 G C -0.076 174.845 174.900 0.034 0.000 1.004 127 G CA -0.571 44.548 45.100 0.033 0.000 0.648 127 G HN 0.461 nan 8.290 nan 0.000 0.491 128 K N 1.331 121.759 120.400 0.045 0.000 2.138 128 K HA 0.535 4.857 4.320 0.003 0.000 0.251 128 K C 0.708 177.335 176.600 0.044 0.000 1.015 128 K CA 0.411 56.727 56.287 0.047 0.000 0.917 128 K CB 0.920 33.460 32.500 0.067 0.000 1.021 128 K HN 0.387 nan 8.250 nan 0.000 0.485 129 T N -2.163 112.415 114.554 0.040 0.000 2.944 129 T HA 0.237 4.588 4.350 0.003 0.000 0.284 129 T C -2.020 172.708 174.700 0.047 0.000 1.010 129 T CA -2.100 60.022 62.100 0.035 0.000 1.025 129 T CB 1.378 70.261 68.868 0.025 0.000 1.079 129 T HN 0.153 nan 8.240 nan 0.000 0.516 130 P HA -0.105 nan 4.420 nan 0.000 0.216 130 P C 1.350 178.690 177.300 0.066 0.000 1.150 130 P CA 1.006 64.142 63.100 0.060 0.000 0.843 130 P CB 0.147 31.882 31.700 0.059 0.000 0.787 131 E N 0.308 120.540 120.200 0.052 0.000 2.016 131 E HA -0.173 4.179 4.350 0.003 0.000 0.190 131 E C 1.924 178.557 176.600 0.056 0.000 0.985 131 E CA 1.390 57.820 56.400 0.050 0.000 0.802 131 E CB -0.875 28.846 29.700 0.035 0.000 0.762 131 E HN 0.257 nan 8.360 nan 0.000 0.448 132 E N 0.181 120.410 120.200 0.049 0.000 2.187 132 E HA -0.214 4.137 4.350 0.003 0.000 0.199 132 E C 2.015 178.663 176.600 0.080 0.000 1.004 132 E CA 1.029 57.458 56.400 0.049 0.000 0.813 132 E CB -0.172 29.551 29.700 0.039 0.000 0.736 132 E HN 0.312 nan 8.360 nan 0.000 0.468 133 I N 1.375 122.011 120.570 0.111 0.000 2.094 133 I HA -0.253 3.918 4.170 0.003 0.000 0.234 133 I C 2.527 178.787 176.117 0.238 0.000 1.063 133 I CA 1.543 62.961 61.300 0.195 0.000 1.328 133 I CB -1.140 36.952 38.000 0.153 0.000 1.058 133 I HN 0.181 nan 8.210 nan 0.000 0.400 134 R N 0.151 120.743 120.500 0.153 0.000 2.285 134 R HA -0.039 4.303 4.340 0.003 0.000 0.213 134 R C 1.919 178.293 176.300 0.123 0.000 1.068 134 R CA 1.053 57.238 56.100 0.142 0.000 1.004 134 R CB -0.951 29.394 30.300 0.075 0.000 0.873 134 R HN 0.238 nan 8.270 nan 0.000 0.467 135 T N 1.568 116.179 114.554 0.095 0.000 2.639 135 T HA -0.131 4.221 4.350 0.003 0.000 0.261 135 T C 1.650 176.371 174.700 0.036 0.000 1.053 135 T CA 2.147 64.279 62.100 0.054 0.000 1.158 135 T CB -0.272 68.615 68.868 0.031 0.000 0.863 135 T HN 0.579 nan 8.240 nan 0.000 0.413 136 T N -0.995 113.566 114.554 0.012 0.000 3.509 136 T HA 0.170 4.522 4.350 0.003 0.000 0.250 136 T C 0.409 174.918 174.700 -0.318 0.000 1.076 136 T CA 0.245 62.262 62.100 -0.138 0.000 0.966 136 T CB -0.755 67.998 68.868 -0.191 0.000 1.046 136 T HN 0.273 nan 8.240 nan 0.000 0.591 137 F N -0.190 119.783 119.950 0.038 0.000 3.064 137 F HA 0.355 4.883 4.527 0.002 0.000 0.384 137 F C 0.496 176.320 175.800 0.040 0.000 1.083 137 F CA -1.038 56.998 58.000 0.060 0.000 1.037 137 F CB -0.189 38.847 39.000 0.059 0.000 1.322 137 F HN 0.233 nan 8.300 nan 0.000 0.535 138 N N 2.158 120.959 118.700 0.169 0.000 2.608 138 N HA -0.206 4.535 4.740 0.003 0.000 0.273 138 N C -1.194 174.374 175.510 0.097 0.000 1.133 138 N CA 0.466 53.577 53.050 0.102 0.000 0.726 138 N CB -0.896 37.634 38.487 0.072 0.000 0.890 138 N HN 0.338 nan 8.380 nan 0.000 0.548 139 I N 1.583 122.203 120.570 0.084 0.000 2.436 139 I HA 0.204 4.376 4.170 0.003 0.000 0.289 139 I C 0.327 176.449 176.117 0.009 0.000 1.010 139 I CA -1.097 60.224 61.300 0.034 0.000 1.098 139 I CB 1.663 39.672 38.000 0.014 0.000 1.266 139 I HN 0.256 nan 8.210 nan 0.000 0.434 140 K N 4.381 124.773 120.400 -0.013 0.000 2.349 140 K HA 0.152 4.474 4.320 0.003 0.000 0.288 140 K C 0.094 176.663 176.600 -0.052 0.000 1.058 140 K CA -0.460 55.814 56.287 -0.022 0.000 0.953 140 K CB 0.553 33.039 32.500 -0.023 0.000 0.997 140 K HN 0.424 nan 8.250 nan 0.000 0.477 141 N N 4.101 122.783 118.700 -0.031 0.000 2.406 141 N HA -0.088 4.653 4.740 0.003 0.000 0.274 141 N C -0.620 174.849 175.510 -0.067 0.000 1.249 141 N CA -0.157 52.868 53.050 -0.043 0.000 0.951 141 N CB 0.420 38.933 38.487 0.044 0.000 1.241 141 N HN 0.762 nan 8.380 nan 0.000 0.485 142 D N 3.064 123.352 120.400 -0.188 0.000 2.460 142 D HA 0.006 4.648 4.640 0.003 0.000 0.229 142 D C -0.195 176.032 176.300 -0.122 0.000 1.170 142 D CA -0.341 53.571 54.000 -0.148 0.000 0.827 142 D CB -0.988 39.714 40.800 -0.163 0.000 0.973 142 D HN 0.304 nan 8.370 nan 0.000 0.496 143 F N 2.167 122.108 119.950 -0.014 0.000 2.444 143 F HA 0.127 4.654 4.527 0.000 0.000 0.360 143 F C 1.679 177.471 175.800 -0.014 0.000 1.106 143 F CA -0.849 57.142 58.000 -0.015 0.000 1.170 143 F CB 0.975 39.964 39.000 -0.019 0.000 1.113 143 F HN -0.164 nan 8.300 nan 0.000 0.521 144 T N 2.151 116.825 114.554 0.200 0.000 2.906 144 T HA 0.046 4.398 4.350 0.003 0.000 0.320 144 T C -1.783 172.964 174.700 0.078 0.000 1.088 144 T CA -1.361 60.801 62.100 0.103 0.000 1.120 144 T CB 1.161 70.070 68.868 0.069 0.000 1.000 144 T HN 0.317 nan 8.240 nan 0.000 0.550 145 P HA -0.021 nan 4.420 nan 0.000 0.220 145 P C 1.158 178.437 177.300 -0.034 0.000 1.148 145 P CA 0.905 64.005 63.100 -0.001 0.000 0.803 145 P CB 0.079 31.779 31.700 -0.001 0.000 0.782 146 E N 0.039 120.227 120.200 -0.020 0.000 2.047 146 E HA -0.164 4.188 4.350 0.003 0.000 0.191 146 E C 1.955 178.517 176.600 -0.063 0.000 0.987 146 E CA 1.145 57.525 56.400 -0.035 0.000 0.799 146 E CB -0.749 28.944 29.700 -0.011 0.000 0.752 146 E HN 0.396 nan 8.360 nan 0.000 0.449 147 E N 0.649 120.825 120.200 -0.039 0.000 2.023 147 E HA -0.270 4.082 4.350 0.003 0.000 0.196 147 E C 2.183 178.617 176.600 -0.276 0.000 1.003 147 E CA 1.341 57.697 56.400 -0.072 0.000 0.809 147 E CB -0.165 29.589 29.700 0.091 0.000 0.755 147 E HN 0.292 nan 8.360 nan 0.000 0.449 148 E N 0.833 120.808 120.200 -0.374 0.000 2.097 148 E HA -0.281 4.071 4.350 0.003 0.000 0.196 148 E C 2.116 178.505 176.600 -0.351 0.000 1.000 148 E CA 1.381 57.448 56.400 -0.556 0.000 0.804 148 E CB 0.054 29.557 29.700 -0.328 0.000 0.740 148 E HN 0.216 nan 8.360 nan 0.000 0.454 149 E N 0.159 120.221 120.200 -0.231 0.000 2.047 149 E HA -0.220 4.131 4.350 0.003 0.000 0.191 149 E C 2.081 178.539 176.600 -0.236 0.000 0.987 149 E CA 0.904 57.177 56.400 -0.212 0.000 0.799 149 E CB -0.022 29.589 29.700 -0.148 0.000 0.752 149 E HN 0.296 nan 8.360 nan 0.000 0.449 150 E N 0.021 120.111 120.200 -0.184 0.000 2.049 150 E HA -0.199 4.152 4.350 0.003 0.000 0.198 150 E C 2.192 178.681 176.600 -0.185 0.000 1.007 150 E CA 1.596 57.903 56.400 -0.155 0.000 0.809 150 E CB 0.080 29.727 29.700 -0.088 0.000 0.749 150 E HN 0.121 nan 8.360 nan 0.000 0.450 151 V N 0.985 120.770 119.914 -0.215 0.000 2.282 151 V HA -0.303 3.819 4.120 0.003 0.000 0.249 151 V C 2.570 178.536 176.094 -0.213 0.000 1.057 151 V CA 2.295 64.474 62.300 -0.202 0.000 1.032 151 V CB -0.616 31.026 31.823 -0.302 0.000 0.645 151 V HN 0.271 nan 8.190 nan 0.000 0.447 152 R N -0.354 119.982 120.500 -0.273 0.000 2.081 152 R HA -0.199 4.142 4.340 0.003 0.000 0.235 152 R C 2.517 178.591 176.300 -0.377 0.000 1.131 152 R CA 1.774 57.706 56.100 -0.279 0.000 0.960 152 R CB -0.180 29.954 30.300 -0.277 0.000 0.856 152 R HN 0.343 nan 8.270 nan 0.000 0.436 153 R N 0.518 120.732 120.500 -0.476 0.000 2.080 153 R HA -0.120 4.221 4.340 0.003 0.000 0.236 153 R C 2.179 178.218 176.300 -0.436 0.000 1.137 153 R CA 2.138 57.794 56.100 -0.741 0.000 0.943 153 R CB -0.191 29.708 30.300 -0.667 0.000 0.846 153 R HN 0.366 nan 8.270 nan 0.000 0.431 154 E N -0.105 119.943 120.200 -0.254 0.000 2.049 154 E HA -0.229 4.123 4.350 0.003 0.000 0.198 154 E C 1.766 178.254 176.600 -0.187 0.000 1.007 154 E CA 1.423 57.687 56.400 -0.227 0.000 0.809 154 E CB -0.197 29.476 29.700 -0.046 0.000 0.749 154 E HN 0.301 nan 8.360 nan 0.000 0.450 155 N N 0.488 119.123 118.700 -0.108 0.000 2.137 155 N HA -0.177 4.565 4.740 0.003 0.000 0.190 155 N C 1.506 176.980 175.510 -0.061 0.000 1.017 155 N CA 1.280 54.302 53.050 -0.046 0.000 0.859 155 N CB -0.060 38.394 38.487 -0.056 0.000 1.002 155 N HN 0.227 nan 8.380 nan 0.000 0.428 156 Q N -2.381 117.335 119.800 -0.140 0.000 2.317 156 Q HA 0.122 4.463 4.340 0.003 0.000 0.220 156 Q C 0.929 176.994 176.000 0.108 0.000 0.873 156 Q CA -0.008 55.754 55.803 -0.069 0.000 0.936 156 Q CB 0.439 29.087 28.738 -0.151 0.000 1.105 156 Q HN 0.341 nan 8.270 nan 0.000 0.520 157 W N -1.413 119.814 121.300 -0.121 0.000 2.792 157 W HA 0.454 5.115 4.660 0.002 0.000 0.262 157 W C 1.519 177.925 176.519 -0.188 0.000 1.212 157 W CA 0.555 57.819 57.345 -0.134 0.000 1.433 157 W CB -0.093 29.283 29.460 -0.140 0.000 1.004 157 W HN 0.110 nan 8.180 nan 0.000 0.608 158 A N -0.906 121.856 122.820 -0.096 0.000 2.016 158 A HA 0.306 4.628 4.320 0.003 0.000 0.202 158 A C 0.132 177.581 177.584 -0.225 0.000 1.632 158 A CA 0.244 52.060 52.037 -0.369 0.000 0.891 158 A CB -0.661 17.770 19.000 -0.948 0.000 1.103 158 A HN -0.048 nan 8.150 nan 0.000 0.547 159 F N 0.963 120.946 119.950 0.055 0.000 2.334 159 F HA 0.624 5.153 4.527 0.003 0.000 0.367 159 F C 0.328 176.144 175.800 0.026 0.000 1.115 159 F CA -0.368 57.651 58.000 0.033 0.000 1.116 159 F CB 0.934 39.946 39.000 0.021 0.000 1.230 159 F HN 0.369 nan 8.300 nan 0.000 0.484 160 E N 0.000 120.320 120.200 0.200 0.000 2.725 160 E HA 0.000 4.352 4.350 0.003 0.000 0.291 160 E CA 0.000 56.472 56.400 0.120 0.000 0.976 160 E CB 0.000 29.762 29.700 0.104 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440