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 1zc4_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPTKADS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GLEDYAAIRD NYFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRAEQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRARKM EDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.585 174.600 -0.025 0.000 1.055 11 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 11 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 12 L N 2.204 123.407 121.223 -0.035 0.000 2.380 12 L HA 0.606 4.946 4.340 -0.000 0.000 0.273 12 L C 0.951 177.768 176.870 -0.088 0.000 1.138 12 L CA 0.309 55.118 54.840 -0.052 0.000 0.832 12 L CB 0.024 42.052 42.059 -0.051 0.000 1.124 12 L HN 0.890 nan 8.230 nan 0.000 0.454 13 A N 3.485 126.232 122.820 -0.122 0.000 2.406 13 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 13 A C -0.526 176.854 177.584 -0.340 0.000 1.082 13 A CA -0.117 51.794 52.037 -0.210 0.000 0.786 13 A CB 0.198 19.063 19.000 -0.226 0.000 1.029 13 A HN 0.605 nan 8.150 nan 0.000 0.495 14 L N 2.102 123.107 121.223 -0.362 0.000 2.372 14 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 14 L C -1.266 175.427 176.870 -0.295 0.000 0.988 14 L CA -0.173 54.487 54.840 -0.299 0.000 0.833 14 L CB 1.327 43.308 42.059 -0.130 0.000 1.236 14 L HN 0.699 nan 8.230 nan 0.000 0.410 15 H N 4.493 123.533 119.070 -0.051 0.000 2.541 15 H HA 0.389 4.945 4.556 -0.000 0.000 0.316 15 H C -0.667 174.612 175.328 -0.082 0.000 1.043 15 H CA -0.563 55.444 56.048 -0.068 0.000 1.232 15 H CB 1.075 30.787 29.762 -0.083 0.000 1.406 15 H HN 0.463 nan 8.280 nan 0.000 0.469 16 K N 2.923 123.337 120.400 0.022 0.000 2.284 16 K HA 0.363 4.683 4.320 -0.000 0.000 0.287 16 K C -0.310 176.205 176.600 -0.141 0.000 1.081 16 K CA -0.442 55.813 56.287 -0.053 0.000 0.910 16 K CB 1.376 33.842 32.500 -0.055 0.000 1.088 16 K HN 0.179 nan 8.250 nan 0.000 0.478 17 V N 4.898 124.730 119.914 -0.138 0.000 2.547 17 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 17 V C -0.159 175.790 176.094 -0.242 0.000 1.040 17 V CA -0.911 61.258 62.300 -0.218 0.000 0.913 17 V CB 1.554 33.310 31.823 -0.112 0.000 0.992 17 V HN 0.603 nan 8.190 nan 0.000 0.449 18 I N 5.072 125.401 120.570 -0.402 0.000 2.436 18 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 18 I C -0.277 175.710 176.117 -0.217 0.000 1.010 18 I CA -0.810 60.311 61.300 -0.298 0.000 1.098 18 I CB 1.893 39.650 38.000 -0.406 0.000 1.266 18 I HN 0.423 nan 8.210 nan 0.000 0.434 19 M N 6.329 125.855 119.600 -0.125 0.000 2.120 19 M HA 0.417 4.897 4.480 -0.000 0.000 0.354 19 M C -0.295 175.930 176.300 -0.124 0.000 1.287 19 M CA -0.515 54.709 55.300 -0.126 0.000 1.103 19 M CB 1.165 33.725 32.600 -0.067 0.000 1.623 19 M HN 0.179 nan 8.290 nan 0.000 0.471 20 V N 2.092 121.889 119.914 -0.195 0.000 2.735 20 V HA 1.004 5.124 4.120 -0.000 0.000 0.310 20 V C 0.214 176.050 176.094 -0.431 0.000 1.061 20 V CA -0.366 61.746 62.300 -0.313 0.000 0.913 20 V CB 2.173 33.775 31.823 -0.370 0.000 1.005 20 V HN 1.056 nan 8.190 nan 0.000 0.428 21 G N 2.304 110.686 108.800 -0.697 0.000 2.350 21 G HA2 0.311 4.271 3.960 -0.000 0.000 0.305 21 G HA3 0.311 4.271 3.960 -0.000 0.000 0.305 21 G C -0.657 174.207 174.900 -0.060 0.000 1.479 21 G CA -0.410 44.436 45.100 -0.424 0.000 0.949 21 G HN 0.688 nan 8.290 nan 0.000 0.651 22 S N -1.012 114.890 115.700 0.335 0.000 2.589 22 S HA 0.463 4.933 4.470 -0.000 0.000 0.256 22 S C 1.298 176.040 174.600 0.237 0.000 1.383 22 S CA 0.520 58.949 58.200 0.382 0.000 0.983 22 S CB 0.503 63.916 63.200 0.354 0.000 0.908 22 S HN 1.607 nan 8.310 nan 0.000 0.572 23 G N -0.960 107.982 108.800 0.238 0.000 2.406 23 G HA2 0.448 4.408 3.960 -0.000 0.000 0.251 23 G HA3 0.448 4.408 3.960 -0.000 0.000 0.251 23 G C 1.056 176.097 174.900 0.236 0.000 1.271 23 G CA -0.055 45.181 45.100 0.227 0.000 0.859 23 G HN 1.431 nan 8.290 nan 0.000 0.540 24 G N 0.116 109.032 108.800 0.193 0.000 2.184 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 24 G C 1.397 176.350 174.900 0.088 0.000 0.975 24 G CA 1.022 46.209 45.100 0.146 0.000 0.642 24 G HN 1.950 nan 8.290 nan 0.000 0.536 25 V N -1.867 118.106 119.914 0.099 0.000 3.078 25 V HA 0.438 4.558 4.120 -0.000 0.000 0.265 25 V C 1.939 178.052 176.094 0.031 0.000 1.122 25 V CA 1.809 64.164 62.300 0.091 0.000 1.141 25 V CB -0.510 31.387 31.823 0.124 0.000 0.735 25 V HN 2.351 nan 8.190 nan 0.000 0.498 26 G N -0.034 108.763 108.800 -0.005 0.000 2.151 26 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.156 26 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.156 26 G C 0.459 175.351 174.900 -0.014 0.000 1.017 26 G CA 0.257 45.351 45.100 -0.011 0.000 0.686 26 G HN 0.479 nan 8.290 nan 0.000 0.503 27 K N 0.344 120.727 120.400 -0.028 0.000 2.026 27 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 27 K C 2.610 179.208 176.600 -0.003 0.000 1.048 27 K CA 1.764 58.036 56.287 -0.025 0.000 0.929 27 K CB -0.190 32.289 32.500 -0.034 0.000 0.713 27 K HN 0.342 nan 8.250 nan 0.000 0.439 28 S N 0.932 116.620 115.700 -0.020 0.000 2.355 28 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 28 S C 2.183 176.779 174.600 -0.006 0.000 1.031 28 S CA 1.090 59.282 58.200 -0.013 0.000 0.993 28 S CB -0.262 62.919 63.200 -0.031 0.000 0.859 28 S HN 0.427 nan 8.310 nan 0.000 0.453 29 A N 1.837 124.665 122.820 0.013 0.000 1.892 29 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 29 A C 2.149 179.810 177.584 0.128 0.000 1.188 29 A CA 1.451 53.548 52.037 0.100 0.000 0.631 29 A CB -0.951 18.170 19.000 0.202 0.000 0.822 29 A HN 0.444 nan 8.150 nan 0.000 0.447 30 L N -0.912 120.377 121.223 0.110 0.000 2.012 30 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 30 L C 2.886 179.870 176.870 0.189 0.000 1.073 30 L CA 1.936 56.876 54.840 0.167 0.000 0.748 30 L CB -1.051 41.092 42.059 0.141 0.000 0.891 30 L HN 0.392 nan 8.230 nan 0.000 0.431 31 T N 0.309 114.925 114.554 0.103 0.000 2.622 31 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 31 T C 1.949 176.500 174.700 -0.248 0.000 1.047 31 T CA 1.409 63.457 62.100 -0.087 0.000 1.159 31 T CB -0.361 68.410 68.868 -0.162 0.000 0.863 31 T HN 0.187 nan 8.240 nan 0.000 0.422 32 L N 0.853 121.961 121.223 -0.192 0.000 2.083 32 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 32 L C 2.880 179.715 176.870 -0.057 0.000 1.083 32 L CA 1.155 55.910 54.840 -0.141 0.000 0.752 32 L CB -0.548 41.511 42.059 0.000 0.000 0.899 32 L HN 0.251 nan 8.230 nan 0.000 0.433 33 Q N 0.341 120.155 119.800 0.022 0.000 2.050 33 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 33 Q C 2.054 178.039 176.000 -0.023 0.000 0.980 33 Q CA 1.915 57.752 55.803 0.056 0.000 0.840 33 Q CB -0.504 28.302 28.738 0.113 0.000 0.898 33 Q HN 0.447 nan 8.270 nan 0.000 0.424 34 F N -0.532 119.282 119.950 -0.225 0.000 2.146 34 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 34 F C 1.798 177.341 175.800 -0.428 0.000 1.096 34 F CA 1.328 59.113 58.000 -0.358 0.000 1.275 34 F CB -0.057 38.488 39.000 -0.758 0.000 1.008 34 F HN 0.094 nan 8.300 nan 0.000 0.480 35 M N -0.830 118.433 119.600 -0.563 0.000 2.099 35 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 35 M C 0.869 176.623 176.300 -0.910 0.000 1.067 35 M CA 1.788 56.525 55.300 -0.938 0.000 1.124 35 M CB -1.082 30.674 32.600 -1.407 0.000 1.353 35 M HN 0.263 nan 8.290 nan 0.000 0.410 36 Y N -0.908 119.287 120.300 -0.176 0.000 2.707 36 Y HA 0.243 4.793 4.550 -0.000 0.000 0.249 36 Y C -0.296 175.551 175.900 -0.088 0.000 1.166 36 Y CA -1.488 56.540 58.100 -0.119 0.000 1.184 36 Y CB -0.253 38.161 38.460 -0.077 0.000 1.240 36 Y HN 0.203 nan 8.280 nan 0.000 0.547 37 D N 1.658 122.055 120.400 -0.006 0.000 2.708 37 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 37 D C -0.107 176.233 176.300 0.066 0.000 1.146 37 D CA 1.434 55.440 54.000 0.010 0.000 0.662 37 D CB -0.886 39.910 40.800 -0.008 0.000 1.059 37 D HN 0.781 nan 8.370 nan 0.000 0.428 38 E N -0.557 119.706 120.200 0.105 0.000 2.336 38 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 38 E C -0.667 176.053 176.600 0.199 0.000 0.906 38 E CA -1.163 55.314 56.400 0.127 0.000 0.781 38 E CB 2.409 32.169 29.700 0.100 0.000 1.261 38 E HN 0.027 nan 8.360 nan 0.000 0.436 39 F N 1.281 121.239 119.950 0.013 0.000 2.623 39 F HA 0.375 4.902 4.527 -0.000 0.000 0.323 39 F C -1.937 173.868 175.800 0.008 0.000 1.158 39 F CA -0.631 57.374 58.000 0.008 0.000 1.030 39 F CB 1.647 40.650 39.000 0.004 0.000 1.280 39 F HN 0.480 nan 8.300 nan 0.000 0.474 40 V N 2.636 122.063 119.914 -0.812 0.000 2.715 40 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 40 V C 0.441 175.972 176.094 -0.939 0.000 1.054 40 V CA -0.589 61.340 62.300 -0.619 0.000 0.928 40 V CB 1.793 33.441 31.823 -0.291 0.000 1.007 40 V HN 0.858 nan 8.190 nan 0.000 0.437 41 E N 1.669 121.596 120.200 -0.455 0.000 2.285 41 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 41 E C 0.616 177.140 176.600 -0.126 0.000 0.997 41 E CA 0.653 56.915 56.400 -0.231 0.000 0.845 41 E CB -0.011 29.690 29.700 0.002 0.000 0.782 41 E HN 0.973 nan 8.360 nan 0.000 0.491 42 D N -0.209 120.122 120.400 -0.115 0.000 2.304 42 D HA -0.092 4.548 4.640 -0.000 0.000 0.250 42 D C -0.345 175.963 176.300 0.014 0.000 1.107 42 D CA -0.492 53.498 54.000 -0.017 0.000 0.885 42 D CB 0.501 41.298 40.800 -0.004 0.000 1.192 42 D HN -0.025 nan 8.370 nan 0.000 0.436 43 Y N 0.855 121.133 120.300 -0.036 0.000 2.511 43 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 43 Y C -0.074 175.820 175.900 -0.009 0.000 1.177 43 Y CA 0.108 58.199 58.100 -0.015 0.000 1.422 43 Y CB 0.883 39.349 38.460 0.009 0.000 1.271 43 Y HN 0.445 nan 8.280 nan 0.000 0.550 44 E N 7.042 127.374 120.200 0.220 0.000 2.502 44 E HA 0.394 4.743 4.350 -0.000 0.000 0.261 44 E C -2.901 173.817 176.600 0.197 0.000 0.974 44 E CA -2.356 54.160 56.400 0.193 0.000 0.795 44 E CB 0.647 30.381 29.700 0.056 0.000 1.385 44 E HN 0.331 nan 8.360 nan 0.000 0.400 45 P HA 0.057 nan 4.420 nan 0.000 0.262 45 P C -0.776 176.615 177.300 0.152 0.000 1.182 45 P CA 0.193 63.473 63.100 0.299 0.000 0.761 45 P CB 0.692 32.533 31.700 0.234 0.000 0.795 46 T N 3.415 118.042 114.554 0.122 0.000 2.829 46 T HA 0.190 4.540 4.350 -0.000 0.000 0.282 46 T C 0.761 175.510 174.700 0.082 0.000 0.990 46 T CA -0.553 61.597 62.100 0.083 0.000 1.028 46 T CB 1.975 70.876 68.868 0.056 0.000 0.951 46 T HN 0.300 nan 8.240 nan 0.000 0.460 47 K N 1.498 121.940 120.400 0.070 0.000 2.183 47 K HA 0.537 4.857 4.320 -0.000 0.000 0.218 47 K C -0.005 176.623 176.600 0.046 0.000 1.025 47 K CA 0.230 56.564 56.287 0.080 0.000 0.944 47 K CB 0.223 32.771 32.500 0.079 0.000 0.936 47 K HN 0.697 nan 8.250 nan 0.000 0.460 48 A N 2.273 125.106 122.820 0.021 0.000 2.513 48 A HA 0.391 4.711 4.320 -0.000 0.000 0.285 48 A C -1.849 175.710 177.584 -0.043 0.000 1.047 48 A CA -0.797 51.211 52.037 -0.050 0.000 0.864 48 A CB 0.705 19.699 19.000 -0.011 0.000 1.373 48 A HN 0.308 nan 8.150 nan 0.000 0.403 49 D N 1.166 121.529 120.400 -0.061 0.000 2.457 49 D HA 0.578 5.218 4.640 -0.000 0.000 0.240 49 D C -0.704 175.472 176.300 -0.207 0.000 1.041 49 D CA -0.163 53.745 54.000 -0.152 0.000 0.861 49 D CB 2.231 42.947 40.800 -0.140 0.000 1.394 49 D HN 0.365 nan 8.370 nan 0.000 0.473 50 S N 1.527 117.019 115.700 -0.346 0.000 2.552 50 S HA 0.528 4.998 4.470 -0.000 0.000 0.314 50 S C -1.514 172.850 174.600 -0.394 0.000 1.099 50 S CA -0.580 57.480 58.200 -0.234 0.000 1.070 50 S CB 0.181 63.313 63.200 -0.112 0.000 0.998 50 S HN 0.261 nan 8.310 nan 0.000 0.474 51 Y N 2.531 122.829 120.300 -0.004 0.000 2.468 51 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 51 Y C 0.462 176.347 175.900 -0.024 0.000 1.021 51 Y CA -0.933 57.162 58.100 -0.008 0.000 1.079 51 Y CB 1.621 40.059 38.460 -0.037 0.000 1.226 51 Y HN 0.614 nan 8.280 nan 0.000 0.460 52 R N 2.303 122.880 120.500 0.130 0.000 2.673 52 R HA 0.606 4.946 4.340 -0.000 0.000 0.281 52 R C -1.760 174.562 176.300 0.037 0.000 0.991 52 R CA -0.945 55.190 56.100 0.058 0.000 0.896 52 R CB 1.804 32.119 30.300 0.025 0.000 1.201 52 R HN 0.796 nan 8.270 nan 0.000 0.457 53 K N 2.676 123.082 120.400 0.010 0.000 2.525 53 K HA 0.230 4.550 4.320 -0.000 0.000 0.254 53 K C -1.651 174.937 176.600 -0.020 0.000 0.934 53 K CA -0.772 55.504 56.287 -0.019 0.000 0.802 53 K CB 1.915 34.376 32.500 -0.065 0.000 1.295 53 K HN 0.470 nan 8.250 nan 0.000 0.433 54 K N 3.498 123.884 120.400 -0.024 0.000 2.258 54 K HA 0.342 4.662 4.320 -0.000 0.000 0.284 54 K C -0.635 175.958 176.600 -0.012 0.000 1.051 54 K CA -0.541 55.735 56.287 -0.019 0.000 0.923 54 K CB 0.874 33.367 32.500 -0.013 0.000 1.046 54 K HN 0.444 nan 8.250 nan 0.000 0.474 55 V N 0.439 120.356 119.914 0.005 0.000 3.159 55 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 55 V C -1.035 175.108 176.094 0.082 0.000 1.190 55 V CA -1.072 61.258 62.300 0.051 0.000 1.037 55 V CB 1.922 33.778 31.823 0.056 0.000 1.060 55 V HN 0.363 nan 8.190 nan 0.000 0.437 56 V N 2.879 122.888 119.914 0.159 0.000 2.350 56 V HA 0.528 4.648 4.120 -0.000 0.000 0.276 56 V C -0.417 175.841 176.094 0.273 0.000 1.028 56 V CA -0.246 62.148 62.300 0.157 0.000 0.860 56 V CB 1.034 32.927 31.823 0.116 0.000 0.990 56 V HN 0.798 nan 8.190 nan 0.000 0.453 57 L N 5.204 126.551 121.223 0.207 0.000 2.295 57 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 57 L C -0.080 176.892 176.870 0.170 0.000 1.018 57 L CA 0.133 55.123 54.840 0.251 0.000 0.841 57 L CB 0.553 42.711 42.059 0.165 0.000 1.218 57 L HN 0.713 nan 8.230 nan 0.000 0.424 58 D N 4.935 125.432 120.400 0.162 0.000 2.802 58 D HA -0.197 4.443 4.640 -0.000 0.000 0.229 58 D C 1.210 177.555 176.300 0.075 0.000 1.203 58 D CA 1.429 55.487 54.000 0.098 0.000 0.712 58 D CB -0.947 39.904 40.800 0.086 0.000 0.973 58 D HN 1.152 nan 8.370 nan 0.000 0.407 59 G N -0.407 108.435 108.800 0.070 0.000 2.347 59 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.247 59 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.247 59 G C 0.094 175.025 174.900 0.051 0.000 1.037 59 G CA 0.511 45.642 45.100 0.051 0.000 0.622 59 G HN 0.480 nan 8.290 nan 0.000 0.521 60 E N 1.372 121.609 120.200 0.062 0.000 2.216 60 E HA 0.422 4.772 4.350 -0.000 0.000 0.279 60 E C -0.244 176.387 176.600 0.052 0.000 0.997 60 E CA -0.504 55.926 56.400 0.051 0.000 0.817 60 E CB 1.333 31.064 29.700 0.052 0.000 1.096 60 E HN 0.571 nan 8.360 nan 0.000 0.393 61 E N 1.577 121.796 120.200 0.032 0.000 2.223 61 E HA 0.245 4.595 4.350 -0.000 0.000 0.282 61 E C -0.020 176.580 176.600 0.001 0.000 1.046 61 E CA -0.318 56.095 56.400 0.022 0.000 0.857 61 E CB 1.163 30.870 29.700 0.012 0.000 1.055 61 E HN 0.307 nan 8.360 nan 0.000 0.409 62 V N 0.224 120.133 119.914 -0.008 0.000 3.156 62 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 62 V C -0.911 175.140 176.094 -0.072 0.000 1.208 62 V CA -1.054 61.208 62.300 -0.063 0.000 1.063 62 V CB 2.114 33.888 31.823 -0.082 0.000 1.098 62 V HN 0.552 nan 8.190 nan 0.000 0.452 63 Q N 0.884 120.609 119.800 -0.125 0.000 2.340 63 Q HA 0.629 4.969 4.340 -0.000 0.000 0.268 63 Q C -1.280 174.658 176.000 -0.102 0.000 1.031 63 Q CA -0.537 55.212 55.803 -0.090 0.000 0.804 63 Q CB 2.954 31.647 28.738 -0.076 0.000 1.286 63 Q HN 0.847 nan 8.270 nan 0.000 0.448 64 I N 1.855 122.397 120.570 -0.046 0.000 2.412 64 I HA 0.330 4.500 4.170 -0.000 0.000 0.296 64 I C -1.149 174.962 176.117 -0.010 0.000 0.987 64 I CA -0.319 60.967 61.300 -0.025 0.000 1.180 64 I CB 1.063 39.045 38.000 -0.029 0.000 1.340 64 I HN 0.580 nan 8.210 nan 0.000 0.455 65 D N 8.658 129.052 120.400 -0.010 0.000 2.492 65 D HA 0.404 5.044 4.640 -0.000 0.000 0.248 65 D C -1.058 175.247 176.300 0.008 0.000 1.101 65 D CA -0.337 53.666 54.000 0.005 0.000 0.840 65 D CB 1.569 42.364 40.800 -0.009 0.000 1.209 65 D HN 0.419 nan 8.370 nan 0.000 0.524 66 I N 3.501 124.102 120.570 0.052 0.000 2.404 66 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 66 I C -0.477 175.699 176.117 0.099 0.000 0.992 66 I CA -1.086 60.255 61.300 0.069 0.000 1.149 66 I CB 2.123 40.177 38.000 0.091 0.000 1.315 66 I HN 0.221 nan 8.210 nan 0.000 0.446 67 L N 6.114 127.356 121.223 0.032 0.000 2.294 67 L HA 0.480 4.820 4.340 -0.000 0.000 0.283 67 L C -0.909 175.960 176.870 -0.002 0.000 1.015 67 L CA 0.038 54.882 54.840 0.005 0.000 0.831 67 L CB 1.091 43.132 42.059 -0.030 0.000 1.217 67 L HN 0.475 nan 8.230 nan 0.000 0.420 68 D N 3.125 123.550 120.400 0.043 0.000 2.349 68 D HA 0.599 5.239 4.640 -0.000 0.000 0.232 68 D C -0.516 175.756 176.300 -0.047 0.000 1.071 68 D CA 0.002 54.027 54.000 0.040 0.000 0.832 68 D CB 1.221 42.127 40.800 0.177 0.000 1.086 68 D HN 0.687 nan 8.370 nan 0.000 0.504 69 T N 0.223 114.715 114.554 -0.104 0.000 2.888 69 T HA 0.794 5.144 4.350 -0.000 0.000 0.288 69 T C 0.107 174.786 174.700 -0.034 0.000 1.063 69 T CA -1.003 61.001 62.100 -0.161 0.000 1.010 69 T CB 1.165 69.767 68.868 -0.444 0.000 1.214 69 T HN 0.391 nan 8.240 nan 0.000 0.533 70 A N 0.023 122.854 122.820 0.019 0.000 2.498 70 A HA 0.552 4.871 4.320 -0.000 0.000 0.239 70 A C 1.550 179.205 177.584 0.119 0.000 1.068 70 A CA -0.025 52.066 52.037 0.091 0.000 0.766 70 A CB -0.529 18.547 19.000 0.127 0.000 1.003 70 A HN 1.286 nan 8.150 nan 0.000 0.497 71 G N 0.650 109.535 108.800 0.140 0.000 2.744 71 G HA2 0.300 4.260 3.960 -0.000 0.000 0.211 71 G HA3 0.300 4.260 3.960 -0.000 0.000 0.211 71 G C 0.240 175.289 174.900 0.249 0.000 1.143 71 G CA 0.219 45.431 45.100 0.187 0.000 0.788 71 G HN 0.580 nan 8.290 nan 0.000 0.534 72 L N 1.148 122.489 121.223 0.198 0.000 2.366 72 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 72 L C -0.838 176.125 176.870 0.156 0.000 1.010 72 L CA -0.755 54.188 54.840 0.172 0.000 0.879 72 L CB 1.760 43.903 42.059 0.139 0.000 1.228 72 L HN -0.105 nan 8.230 nan 0.000 0.439 73 E N 1.460 121.757 120.200 0.162 0.000 2.176 73 E HA 0.227 4.577 4.350 -0.000 0.000 0.267 73 E C 0.172 176.820 176.600 0.081 0.000 0.893 73 E CA -0.415 56.078 56.400 0.155 0.000 0.761 73 E CB 1.258 31.090 29.700 0.219 0.000 1.133 73 E HN 0.395 nan 8.360 nan 0.000 0.409 74 D N 3.097 123.526 120.400 0.048 0.000 2.108 74 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 74 D C 0.026 176.186 176.300 -0.233 0.000 0.995 74 D CA 1.643 55.568 54.000 -0.127 0.000 0.834 74 D CB -0.250 40.417 40.800 -0.222 0.000 0.967 74 D HN 0.471 nan 8.370 nan 0.000 0.446 75 Y N 0.144 120.437 120.300 -0.011 0.000 2.336 75 Y HA 0.391 4.941 4.550 -0.000 0.000 0.335 75 Y C 1.245 177.106 175.900 -0.065 0.000 1.046 75 Y CA -0.612 57.465 58.100 -0.038 0.000 1.198 75 Y CB 1.345 39.775 38.460 -0.049 0.000 1.182 75 Y HN -0.097 nan 8.280 nan 0.000 0.502 76 A N 3.070 125.920 122.820 0.050 0.000 1.972 76 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 76 A C 2.250 179.812 177.584 -0.037 0.000 1.169 76 A CA 1.788 53.815 52.037 -0.018 0.000 0.635 76 A CB -0.863 18.123 19.000 -0.023 0.000 0.810 76 A HN 0.895 nan 8.150 nan 0.000 0.446 77 A N -0.197 122.629 122.820 0.010 0.000 1.930 77 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 77 A C 2.089 179.610 177.584 -0.105 0.000 1.175 77 A CA 1.402 53.418 52.037 -0.036 0.000 0.627 77 A CB -0.475 18.514 19.000 -0.019 0.000 0.815 77 A HN 0.497 nan 8.150 nan 0.000 0.443 78 I N -1.202 119.301 120.570 -0.112 0.000 2.286 78 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 78 I C 2.697 178.554 176.117 -0.433 0.000 1.104 78 I CA 1.241 62.373 61.300 -0.280 0.000 1.397 78 I CB -0.318 37.559 38.000 -0.205 0.000 1.072 78 I HN 0.374 nan 8.210 nan 0.000 0.417 79 R N 1.186 121.539 120.500 -0.245 0.000 2.091 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 79 R C 1.666 177.720 176.300 -0.410 0.000 1.136 79 R CA 2.192 58.132 56.100 -0.267 0.000 0.959 79 R CB -0.223 29.910 30.300 -0.278 0.000 0.856 79 R HN 0.285 nan 8.270 nan 0.000 0.437 80 D N 0.248 120.477 120.400 -0.285 0.000 2.178 80 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 80 D C 1.423 177.720 176.300 -0.004 0.000 0.980 80 D CA 0.841 54.757 54.000 -0.140 0.000 0.842 80 D CB -0.341 40.417 40.800 -0.069 0.000 0.948 80 D HN 0.258 nan 8.370 nan 0.000 0.472 81 N N -0.290 118.355 118.700 -0.091 0.000 2.331 81 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 81 N C 1.499 177.066 175.510 0.095 0.000 1.019 81 N CA 0.512 53.537 53.050 -0.042 0.000 0.881 81 N CB -0.121 38.278 38.487 -0.146 0.000 0.972 81 N HN 0.269 nan 8.380 nan 0.000 0.435 82 Y N 0.422 120.798 120.300 0.126 0.000 2.153 82 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 82 Y C 2.111 178.255 175.900 0.407 0.000 1.127 82 Y CA 0.459 58.693 58.100 0.224 0.000 1.131 82 Y CB -0.910 37.698 38.460 0.247 0.000 0.995 82 Y HN -0.076 nan 8.280 nan 0.000 0.505 83 F N 0.095 120.260 119.950 0.358 0.000 2.095 83 F HA -0.186 4.341 4.527 0.000 0.000 0.298 83 F C 2.555 178.568 175.800 0.354 0.000 1.104 83 F CA 1.365 59.611 58.000 0.411 0.000 1.232 83 F CB -1.225 37.948 39.000 0.288 0.000 0.987 83 F HN -0.018 nan 8.300 nan 0.000 0.475 84 R N 0.450 121.207 120.500 0.429 0.000 2.193 84 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 84 R C 2.140 178.564 176.300 0.207 0.000 1.110 84 R CA 1.369 57.631 56.100 0.271 0.000 0.988 84 R CB -0.199 30.203 30.300 0.170 0.000 0.871 84 R HN 0.378 nan 8.270 nan 0.000 0.458 85 S N -1.440 114.382 115.700 0.204 0.000 2.527 85 S HA 0.104 4.574 4.470 -0.000 0.000 0.222 85 S C 0.891 175.529 174.600 0.064 0.000 0.985 85 S CA 0.024 58.299 58.200 0.125 0.000 0.921 85 S CB 0.498 63.776 63.200 0.129 0.000 0.772 85 S HN 0.322 nan 8.310 nan 0.000 0.529 86 G N 0.250 109.073 108.800 0.038 0.000 2.522 86 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 86 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 86 G C -0.007 174.806 174.900 -0.144 0.000 1.210 86 G CA -0.599 44.389 45.100 -0.188 0.000 0.960 86 G HN 0.353 nan 8.290 nan 0.000 0.497 87 E N -1.238 118.817 120.200 -0.241 0.000 2.474 87 E HA 0.240 4.590 4.350 -0.000 0.000 0.215 87 E C 0.844 177.379 176.600 -0.108 0.000 0.867 87 E CA 0.151 56.502 56.400 -0.082 0.000 1.135 87 E CB 1.358 31.041 29.700 -0.028 0.000 1.147 87 E HN 0.551 nan 8.360 nan 0.000 0.534 88 G N 0.441 109.016 108.800 -0.375 0.000 2.660 88 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 88 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 88 G C -1.505 172.993 174.900 -0.670 0.000 1.369 88 G CA -0.573 44.370 45.100 -0.261 0.000 0.912 88 G HN -0.062 nan 8.290 nan 0.000 0.479 89 F N -0.420 119.423 119.950 -0.178 0.000 2.576 89 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 89 F C -0.061 175.460 175.800 -0.464 0.000 1.078 89 F CA -0.947 56.866 58.000 -0.313 0.000 0.921 89 F CB 2.520 41.320 39.000 -0.333 0.000 1.232 89 F HN 0.126 nan 8.300 nan 0.000 0.459 90 L N 2.792 123.824 121.223 -0.319 0.000 2.301 90 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 90 L C -0.802 175.841 176.870 -0.380 0.000 1.022 90 L CA -0.520 54.077 54.840 -0.405 0.000 0.854 90 L CB 1.292 43.083 42.059 -0.447 0.000 1.226 90 L HN 0.685 nan 8.230 nan 0.000 0.429 91 C N 5.426 124.422 119.300 -0.507 0.000 2.252 91 C HA 0.402 4.862 4.460 -0.000 0.000 0.342 91 C C 0.567 175.531 174.990 -0.043 0.000 1.110 91 C CA -0.436 58.401 59.018 -0.302 0.000 1.581 91 C CB -0.639 26.891 27.740 -0.350 0.000 2.087 91 C HN 0.499 nan 8.230 nan 0.000 0.500 92 V N 7.463 127.346 119.914 -0.053 0.000 2.567 92 V HA 0.660 4.780 4.120 -0.000 0.000 0.289 92 V C -0.023 176.189 176.094 0.195 0.000 1.049 92 V CA -0.217 62.081 62.300 -0.003 0.000 0.969 92 V CB 1.129 32.900 31.823 -0.086 0.000 0.995 92 V HN 0.765 nan 8.190 nan 0.000 0.471 93 F N 1.403 121.444 119.950 0.152 0.000 2.645 93 F HA 0.774 5.301 4.527 -0.000 0.000 0.310 93 F C -0.458 175.443 175.800 0.169 0.000 1.102 93 F CA -1.094 57.033 58.000 0.212 0.000 0.952 93 F CB 1.729 40.934 39.000 0.342 0.000 1.326 93 F HN 0.357 nan 8.300 nan 0.000 0.456 94 S N 2.110 118.025 115.700 0.357 0.000 2.480 94 S HA 0.428 4.898 4.470 -0.000 0.000 0.286 94 S C 1.042 175.842 174.600 0.333 0.000 1.180 94 S CA -0.631 57.677 58.200 0.179 0.000 1.075 94 S CB 0.485 63.787 63.200 0.170 0.000 0.996 94 S HN 0.865 nan 8.310 nan 0.000 0.487 95 I N 2.876 123.540 120.570 0.158 0.000 3.176 95 I HA 0.069 4.239 4.170 -0.000 0.000 0.275 95 I C 1.495 177.705 176.117 0.155 0.000 1.298 95 I CA 1.106 62.544 61.300 0.231 0.000 1.445 95 I CB -0.742 37.328 38.000 0.118 0.000 1.075 95 I HN 0.676 nan 8.210 nan 0.000 0.482 96 T N -2.553 112.083 114.554 0.136 0.000 3.145 96 T HA 0.239 4.589 4.350 -0.000 0.000 0.255 96 T C 0.441 175.214 174.700 0.120 0.000 1.039 96 T CA -0.250 61.913 62.100 0.105 0.000 0.928 96 T CB -0.021 68.898 68.868 0.085 0.000 1.029 96 T HN 0.325 nan 8.240 nan 0.000 0.554 97 E N 0.857 121.155 120.200 0.164 0.000 2.542 97 E HA 0.286 4.636 4.350 -0.000 0.000 0.298 97 E C 0.290 177.002 176.600 0.187 0.000 0.980 97 E CA -0.301 56.195 56.400 0.160 0.000 0.792 97 E CB 1.472 31.275 29.700 0.171 0.000 1.463 97 E HN 0.184 nan 8.360 nan 0.000 0.389 98 M N 3.209 122.892 119.600 0.137 0.000 2.144 98 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 98 M C 1.127 177.525 176.300 0.162 0.000 1.067 98 M CA 2.022 57.407 55.300 0.142 0.000 1.095 98 M CB 0.001 32.656 32.600 0.091 0.000 1.365 98 M HN 0.426 nan 8.290 nan 0.000 0.406 99 E N -0.662 119.615 120.200 0.128 0.000 2.160 99 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 99 E C 1.911 178.592 176.600 0.134 0.000 0.991 99 E CA 1.611 58.074 56.400 0.105 0.000 0.810 99 E CB -0.341 29.412 29.700 0.088 0.000 0.742 99 E HN 0.770 nan 8.360 nan 0.000 0.466 100 S N 0.171 115.994 115.700 0.205 0.000 2.453 100 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 100 S C 1.762 176.544 174.600 0.304 0.000 1.005 100 S CA 0.283 58.651 58.200 0.280 0.000 0.949 100 S CB -0.221 63.180 63.200 0.335 0.000 0.774 100 S HN 0.290 nan 8.310 nan 0.000 0.510 101 F N 2.869 122.826 119.950 0.011 0.000 2.187 101 F HA 0.358 4.885 4.527 0.000 0.000 0.295 101 F C 2.449 178.163 175.800 -0.144 0.000 1.091 101 F CA 0.408 58.220 58.000 -0.313 0.000 1.308 101 F CB -0.985 37.682 39.000 -0.556 0.000 1.030 101 F HN 0.263 nan 8.300 nan 0.000 0.487 102 A N 0.694 123.405 122.820 -0.181 0.000 1.933 102 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 102 A C 2.390 179.885 177.584 -0.148 0.000 1.175 102 A CA 1.661 53.556 52.037 -0.237 0.000 0.628 102 A CB -1.593 17.355 19.000 -0.087 0.000 0.814 102 A HN 0.486 nan 8.150 nan 0.000 0.444 103 A N -0.085 122.711 122.820 -0.040 0.000 2.076 103 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 103 A C 2.324 179.908 177.584 -0.001 0.000 1.160 103 A CA 2.355 54.358 52.037 -0.057 0.000 0.653 103 A CB -1.367 17.672 19.000 0.065 0.000 0.801 103 A HN 0.831 nan 8.150 nan 0.000 0.455 104 T N -2.372 112.289 114.554 0.178 0.000 2.833 104 T HA 0.041 4.391 4.350 -0.000 0.000 0.269 104 T C 1.894 176.799 174.700 0.342 0.000 1.054 104 T CA 1.524 63.879 62.100 0.426 0.000 1.135 104 T CB -0.558 68.579 68.868 0.450 0.000 0.869 104 T HN 0.585 nan 8.240 nan 0.000 0.466 105 A N 1.999 124.950 122.820 0.219 0.000 1.908 105 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 105 A C 2.198 179.775 177.584 -0.012 0.000 1.181 105 A CA 2.055 54.203 52.037 0.186 0.000 0.627 105 A CB -1.137 17.949 19.000 0.144 0.000 0.818 105 A HN 0.577 nan 8.150 nan 0.000 0.445 106 D N -1.268 119.085 120.400 -0.079 0.000 2.097 106 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 106 D C 1.615 177.890 176.300 -0.042 0.000 0.984 106 D CA 1.169 55.092 54.000 -0.129 0.000 0.826 106 D CB -0.312 40.339 40.800 -0.249 0.000 0.973 106 D HN 0.317 nan 8.370 nan 0.000 0.460 107 F N 1.007 121.001 119.950 0.073 0.000 2.091 107 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 107 F C 2.654 178.462 175.800 0.014 0.000 1.103 107 F CA 1.226 59.306 58.000 0.133 0.000 1.228 107 F CB -0.821 38.274 39.000 0.159 0.000 0.984 107 F HN -0.025 nan 8.300 nan 0.000 0.477 108 R N 0.565 121.109 120.500 0.073 0.000 2.081 108 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 108 R C 2.279 178.412 176.300 -0.279 0.000 1.131 108 R CA 1.833 57.769 56.100 -0.273 0.000 0.960 108 R CB -0.424 29.348 30.300 -0.879 0.000 0.856 108 R HN 0.459 nan 8.270 nan 0.000 0.436 109 E N -0.138 119.949 120.200 -0.188 0.000 2.077 109 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 109 E C 1.815 178.381 176.600 -0.057 0.000 0.989 109 E CA 1.240 57.557 56.400 -0.137 0.000 0.800 109 E CB 0.095 29.739 29.700 -0.094 0.000 0.746 109 E HN 0.381 nan 8.360 nan 0.000 0.452 110 Q N 0.328 120.153 119.800 0.041 0.000 2.124 110 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 110 Q C 2.419 178.525 176.000 0.176 0.000 0.977 110 Q CA 1.118 57.004 55.803 0.138 0.000 0.850 110 Q CB -0.228 28.673 28.738 0.272 0.000 0.901 110 Q HN 0.496 nan 8.270 nan 0.000 0.429 111 I N 0.515 121.122 120.570 0.061 0.000 2.179 111 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 111 I C 2.322 178.321 176.117 -0.197 0.000 1.088 111 I CA 0.913 62.076 61.300 -0.229 0.000 1.357 111 I CB -0.316 37.265 38.000 -0.698 0.000 1.051 111 I HN 0.118 nan 8.210 nan 0.000 0.409 112 L N 0.286 121.395 121.223 -0.190 0.000 2.017 112 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 112 L C 2.811 179.638 176.870 -0.072 0.000 1.073 112 L CA 1.371 56.118 54.840 -0.153 0.000 0.745 112 L CB -0.625 41.319 42.059 -0.191 0.000 0.894 112 L HN 0.237 nan 8.230 nan 0.000 0.432 113 R N 0.220 120.694 120.500 -0.044 0.000 2.082 113 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 113 R C 2.231 178.540 176.300 0.015 0.000 1.136 113 R CA 2.075 58.167 56.100 -0.013 0.000 0.935 113 R CB -0.422 29.875 30.300 -0.004 0.000 0.842 113 R HN 0.114 nan 8.270 nan 0.000 0.430 114 V N 1.753 121.698 119.914 0.051 0.000 2.287 114 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 114 V C 2.269 178.414 176.094 0.085 0.000 1.053 114 V CA 2.020 64.375 62.300 0.091 0.000 1.027 114 V CB -0.398 31.539 31.823 0.190 0.000 0.646 114 V HN 0.376 nan 8.190 nan 0.000 0.447 115 K N -0.622 119.815 120.400 0.062 0.000 2.314 115 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 115 K C 0.392 177.014 176.600 0.037 0.000 1.045 115 K CA 0.179 56.508 56.287 0.070 0.000 0.988 115 K CB -0.001 32.543 32.500 0.073 0.000 0.783 115 K HN 0.615 nan 8.250 nan 0.000 0.484 116 E N 1.706 121.911 120.200 0.008 0.000 2.246 116 E HA -0.208 4.142 4.350 -0.000 0.000 0.211 116 E C -0.820 175.777 176.600 -0.005 0.000 1.278 116 E CA 0.552 56.951 56.400 -0.002 0.000 0.694 116 E CB -1.363 28.343 29.700 0.010 0.000 1.166 116 E HN 0.326 nan 8.360 nan 0.000 0.370 117 D N -0.512 119.875 120.400 -0.023 0.000 2.726 117 D HA 0.091 4.731 4.640 -0.000 0.000 0.203 117 D C 0.588 176.856 176.300 -0.052 0.000 1.297 117 D CA -0.528 53.459 54.000 -0.021 0.000 0.863 117 D CB 1.053 41.857 40.800 0.006 0.000 1.669 117 D HN -0.061 nan 8.370 nan 0.000 0.561 118 E N 2.286 122.452 120.200 -0.056 0.000 2.268 118 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 118 E C 0.262 176.816 176.600 -0.077 0.000 0.995 118 E CA 0.696 57.045 56.400 -0.084 0.000 0.836 118 E CB -0.081 29.581 29.700 -0.063 0.000 0.763 118 E HN 0.435 nan 8.360 nan 0.000 0.491 119 N N 0.308 118.987 118.700 -0.035 0.000 2.279 119 N HA 0.036 4.776 4.740 -0.000 0.000 0.226 119 N C -0.288 175.234 175.510 0.019 0.000 1.126 119 N CA -0.069 52.975 53.050 -0.009 0.000 0.846 119 N CB 1.034 39.524 38.487 0.005 0.000 1.050 119 N HN -0.104 nan 8.380 nan 0.000 0.502 120 V N 1.869 121.792 119.914 0.015 0.000 2.617 120 V HA 0.105 4.225 4.120 -0.000 0.000 0.304 120 V C -2.070 174.117 176.094 0.155 0.000 1.040 120 V CA -1.489 60.863 62.300 0.086 0.000 1.149 120 V CB 0.569 32.437 31.823 0.075 0.000 0.914 120 V HN 0.174 nan 8.190 nan 0.000 0.487 121 P HA 0.117 nan 4.420 nan 0.000 0.258 121 P C -1.166 176.309 177.300 0.293 0.000 1.187 121 P CA 0.697 63.892 63.100 0.158 0.000 0.767 121 P CB -0.105 31.637 31.700 0.071 0.000 0.770 122 F N 5.181 125.170 119.950 0.065 0.000 2.615 122 F HA 0.596 5.123 4.527 -0.000 0.000 0.312 122 F C -2.186 173.652 175.800 0.064 0.000 1.119 122 F CA -1.109 56.936 58.000 0.075 0.000 0.979 122 F CB 1.290 40.303 39.000 0.020 0.000 1.266 122 F HN 0.045 nan 8.300 nan 0.000 0.444 123 L N 6.202 127.333 121.223 -0.154 0.000 2.410 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 123 L C -1.754 175.040 176.870 -0.127 0.000 0.983 123 L CA -0.782 54.046 54.840 -0.021 0.000 0.822 123 L CB 1.731 43.726 42.059 -0.106 0.000 1.285 123 L HN 0.703 nan 8.230 nan 0.000 0.409 124 L N 5.802 127.174 121.223 0.247 0.000 2.290 124 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 124 L C -1.035 176.013 176.870 0.295 0.000 1.078 124 L CA 0.144 55.230 54.840 0.409 0.000 0.815 124 L CB 1.246 43.747 42.059 0.736 0.000 1.162 124 L HN 0.389 nan 8.230 nan 0.000 0.435 125 V N 4.853 124.859 119.914 0.153 0.000 2.483 125 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 125 V C 0.468 176.349 176.094 -0.355 0.000 1.027 125 V CA -0.457 61.781 62.300 -0.104 0.000 0.855 125 V CB 1.471 33.166 31.823 -0.214 0.000 0.995 125 V HN 0.894 nan 8.190 nan 0.000 0.424 126 G N 3.676 112.183 108.800 -0.489 0.000 2.504 126 G HA2 0.292 4.252 3.960 -0.000 0.000 0.326 126 G HA3 0.292 4.252 3.960 -0.000 0.000 0.326 126 G C -0.264 174.339 174.900 -0.495 0.000 1.073 126 G CA -0.341 44.161 45.100 -0.997 0.000 1.030 126 G HN 0.654 nan 8.290 nan 0.000 0.448 127 N N 1.605 120.059 118.700 -0.410 0.000 2.405 127 N HA 0.190 4.930 4.740 -0.000 0.000 0.269 127 N C 0.093 175.527 175.510 -0.126 0.000 1.249 127 N CA -0.518 52.408 53.050 -0.206 0.000 0.974 127 N CB 0.400 38.806 38.487 -0.134 0.000 1.204 127 N HN 0.433 nan 8.380 nan 0.000 0.565 128 K N -0.573 119.780 120.400 -0.079 0.000 3.161 128 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 128 K C 0.855 177.428 176.600 -0.046 0.000 1.115 128 K CA 0.584 56.845 56.287 -0.043 0.000 0.789 128 K CB -2.002 30.501 32.500 0.004 0.000 1.256 128 K HN 0.667 nan 8.250 nan 0.000 0.492 129 S N 0.135 115.793 115.700 -0.071 0.000 2.474 129 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 129 S C 1.353 175.924 174.600 -0.047 0.000 0.997 129 S CA 1.173 59.339 58.200 -0.057 0.000 0.949 129 S CB -0.120 63.034 63.200 -0.076 0.000 0.766 129 S HN 0.525 nan 8.310 nan 0.000 0.517 130 D N 1.197 121.561 120.400 -0.060 0.000 2.363 130 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 130 D C 0.812 177.094 176.300 -0.031 0.000 1.020 130 D CA 0.326 54.292 54.000 -0.057 0.000 0.892 130 D CB -0.168 40.579 40.800 -0.090 0.000 0.900 130 D HN 0.466 nan 8.370 nan 0.000 0.531 131 L N 1.085 122.298 121.223 -0.016 0.000 3.096 131 L HA 0.199 4.539 4.340 -0.000 0.000 0.247 131 L C 1.491 178.365 176.870 0.008 0.000 1.321 131 L CA -0.361 54.481 54.840 0.004 0.000 1.044 131 L CB 0.756 42.827 42.059 0.019 0.000 1.434 131 L HN -0.184 nan 8.230 nan 0.000 0.533 132 E N 1.547 121.747 120.200 0.000 0.000 2.130 132 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 132 E C 1.722 178.328 176.600 0.009 0.000 0.998 132 E CA 2.190 58.593 56.400 0.004 0.000 0.806 132 E CB 0.153 29.852 29.700 -0.002 0.000 0.738 132 E HN 0.642 nan 8.360 nan 0.000 0.459 133 D N 0.451 120.857 120.400 0.009 0.000 2.149 133 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 133 D C 1.095 177.405 176.300 0.017 0.000 0.990 133 D CA 1.306 55.313 54.000 0.012 0.000 0.839 133 D CB -0.352 40.455 40.800 0.012 0.000 0.948 133 D HN 0.281 nan 8.370 nan 0.000 0.460 134 K N 0.284 120.698 120.400 0.023 0.000 2.417 134 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 134 K C 0.945 177.566 176.600 0.035 0.000 1.023 134 K CA -0.494 55.812 56.287 0.031 0.000 1.122 134 K CB 0.398 32.922 32.500 0.039 0.000 0.850 134 K HN 0.053 nan 8.250 nan 0.000 0.521 135 R N 1.537 122.054 120.500 0.029 0.000 2.619 135 R HA -0.150 4.190 4.340 -0.000 0.000 0.268 135 R C 0.540 176.857 176.300 0.029 0.000 0.990 135 R CA 1.087 57.206 56.100 0.032 0.000 1.092 135 R CB 0.390 30.702 30.300 0.021 0.000 0.935 135 R HN 0.225 nan 8.270 nan 0.000 0.415 136 Q N 1.823 121.643 119.800 0.033 0.000 2.215 136 Q HA 0.178 4.518 4.340 -0.000 0.000 0.257 136 Q C -0.885 175.105 176.000 -0.017 0.000 0.792 136 Q CA -0.020 55.796 55.803 0.022 0.000 0.958 136 Q CB 1.357 30.124 28.738 0.049 0.000 1.158 136 Q HN 0.456 nan 8.270 nan 0.000 0.490 137 V N 2.175 122.067 119.914 -0.036 0.000 2.417 137 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 137 V C -0.015 175.993 176.094 -0.143 0.000 1.024 137 V CA -0.730 61.464 62.300 -0.178 0.000 0.861 137 V CB 1.443 33.070 31.823 -0.326 0.000 0.985 137 V HN 0.250 nan 8.190 nan 0.000 0.436 138 S N 3.834 119.428 115.700 -0.177 0.000 2.584 138 S HA 0.321 4.791 4.470 -0.000 0.000 0.273 138 S C 1.135 175.656 174.600 -0.133 0.000 1.311 138 S CA -0.525 57.608 58.200 -0.113 0.000 1.034 138 S CB 1.624 64.769 63.200 -0.091 0.000 0.939 138 S HN 0.398 nan 8.310 nan 0.000 0.513 139 V N 2.446 122.338 119.914 -0.038 0.000 2.278 139 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 139 V C 2.754 178.805 176.094 -0.072 0.000 1.062 139 V CA 2.519 64.832 62.300 0.021 0.000 1.038 139 V CB -1.296 30.576 31.823 0.081 0.000 0.646 139 V HN 1.072 nan 8.190 nan 0.000 0.447 140 E N -0.006 120.152 120.200 -0.070 0.000 2.051 140 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 140 E C 2.210 178.725 176.600 -0.140 0.000 0.991 140 E CA 1.651 58.004 56.400 -0.079 0.000 0.799 140 E CB -0.107 29.560 29.700 -0.054 0.000 0.748 140 E HN 0.739 nan 8.360 nan 0.000 0.449 141 E N 0.258 120.346 120.200 -0.186 0.000 2.049 141 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 141 E C 2.103 178.531 176.600 -0.286 0.000 1.007 141 E CA 1.171 57.440 56.400 -0.218 0.000 0.809 141 E CB -0.238 29.280 29.700 -0.304 0.000 0.749 141 E HN 0.368 nan 8.360 nan 0.000 0.450 142 A N 1.681 124.185 122.820 -0.526 0.000 1.877 142 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 142 A C 2.004 179.264 177.584 -0.540 0.000 1.186 142 A CA 1.620 53.240 52.037 -0.695 0.000 0.620 142 A CB -0.373 17.889 19.000 -1.231 0.000 0.822 142 A HN 0.056 nan 8.150 nan 0.000 0.443 143 K N -0.106 120.063 120.400 -0.385 0.000 2.103 143 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 143 K C 1.852 178.397 176.600 -0.092 0.000 1.048 143 K CA 1.562 57.783 56.287 -0.110 0.000 0.930 143 K CB -0.330 32.176 32.500 0.011 0.000 0.716 143 K HN 0.597 nan 8.250 nan 0.000 0.444 144 N N 0.580 119.205 118.700 -0.125 0.000 2.106 144 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 144 N C 2.014 177.416 175.510 -0.180 0.000 1.029 144 N CA 0.772 53.754 53.050 -0.114 0.000 0.848 144 N CB -0.094 38.331 38.487 -0.103 0.000 1.007 144 N HN 0.164 nan 8.380 nan 0.000 0.423 145 R N 1.271 121.618 120.500 -0.255 0.000 2.105 145 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 145 R C 2.182 178.144 176.300 -0.562 0.000 1.135 145 R CA 1.395 57.175 56.100 -0.533 0.000 0.967 145 R CB -0.143 29.784 30.300 -0.622 0.000 0.861 145 R HN 0.155 nan 8.270 nan 0.000 0.442 146 A N 1.015 123.704 122.820 -0.219 0.000 1.873 146 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 146 A C 1.894 179.518 177.584 0.067 0.000 1.186 146 A CA 1.455 53.520 52.037 0.046 0.000 0.616 146 A CB -0.379 18.735 19.000 0.189 0.000 0.823 146 A HN 0.361 nan 8.150 nan 0.000 0.442 147 E N 0.451 120.656 120.200 0.008 0.000 2.077 147 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 147 E C 2.233 178.846 176.600 0.021 0.000 0.989 147 E CA 1.639 58.055 56.400 0.027 0.000 0.800 147 E CB -0.633 29.070 29.700 0.006 0.000 0.746 147 E HN 0.977 nan 8.360 nan 0.000 0.452 148 Q N -0.803 118.969 119.800 -0.047 0.000 2.364 148 Q HA -0.114 4.226 4.340 -0.000 0.000 0.207 148 Q C 1.305 177.383 176.000 0.129 0.000 0.970 148 Q CA 0.814 56.607 55.803 -0.017 0.000 0.888 148 Q CB -0.211 28.467 28.738 -0.100 0.000 0.951 148 Q HN 0.235 nan 8.270 nan 0.000 0.469 149 W N 1.376 122.655 121.300 -0.035 0.000 3.211 149 W HA 0.227 4.887 4.660 -0.000 0.000 0.292 149 W C 0.190 176.671 176.519 -0.065 0.000 1.268 149 W CA -0.295 57.000 57.345 -0.084 0.000 1.702 149 W CB -0.381 29.004 29.460 -0.125 0.000 1.092 149 W HN 0.344 nan 8.180 nan 0.000 0.643 150 N N 0.174 118.988 118.700 0.190 0.000 2.756 150 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 150 N C -0.963 174.633 175.510 0.143 0.000 1.062 150 N CA 1.088 54.212 53.050 0.124 0.000 0.696 150 N CB -1.171 37.363 38.487 0.078 0.000 0.946 150 N HN -0.038 nan 8.380 nan 0.000 0.548 151 V N -2.982 117.056 119.914 0.206 0.000 3.160 151 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 151 V C 0.105 176.345 176.094 0.244 0.000 1.181 151 V CA -1.283 61.165 62.300 0.247 0.000 1.047 151 V CB 2.019 34.077 31.823 0.392 0.000 1.068 151 V HN 0.175 nan 8.190 nan 0.000 0.441 152 N N 0.737 119.571 118.700 0.224 0.000 2.493 152 N HA 0.416 5.156 4.740 -0.000 0.000 0.275 152 N C -1.400 174.278 175.510 0.280 0.000 1.186 152 N CA -0.041 53.128 53.050 0.197 0.000 0.978 152 N CB 1.693 40.251 38.487 0.118 0.000 1.184 152 N HN 0.968 nan 8.380 nan 0.000 0.487 153 Y N -0.112 120.255 120.300 0.111 0.000 2.446 153 Y HA 0.534 5.083 4.550 -0.000 0.000 0.345 153 Y C -0.915 175.018 175.900 0.055 0.000 0.984 153 Y CA -0.856 57.314 58.100 0.116 0.000 1.058 153 Y CB 1.360 39.897 38.460 0.129 0.000 1.220 153 Y HN 0.220 nan 8.280 nan 0.000 0.455 154 V N 5.621 125.038 119.914 -0.828 0.000 2.817 154 V HA 0.407 4.527 4.120 -0.000 0.000 0.303 154 V C -1.637 173.978 176.094 -0.798 0.000 1.151 154 V CA -0.465 61.413 62.300 -0.703 0.000 0.929 154 V CB 2.038 33.678 31.823 -0.305 0.000 1.030 154 V HN 0.929 nan 8.190 nan 0.000 0.427 155 E N 3.892 123.713 120.200 -0.631 0.000 2.266 155 E HA 0.645 4.995 4.350 -0.000 0.000 0.277 155 E C -0.300 176.149 176.600 -0.252 0.000 1.018 155 E CA -0.259 55.905 56.400 -0.394 0.000 0.840 155 E CB 2.027 31.591 29.700 -0.227 0.000 1.082 155 E HN 0.960 nan 8.360 nan 0.000 0.395 156 T N -1.366 113.062 114.554 -0.210 0.000 2.838 156 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 156 T C -0.543 174.082 174.700 -0.125 0.000 1.113 156 T CA -0.963 61.047 62.100 -0.149 0.000 1.008 156 T CB 1.817 70.601 68.868 -0.140 0.000 1.259 156 T HN 0.245 nan 8.240 nan 0.000 0.520 157 S N -0.390 115.246 115.700 -0.108 0.000 2.673 157 S HA 0.569 5.039 4.470 -0.000 0.000 0.256 157 S C 0.988 175.504 174.600 -0.141 0.000 1.141 157 S CA -0.147 57.976 58.200 -0.127 0.000 1.109 157 S CB 0.399 63.516 63.200 -0.139 0.000 1.101 157 S HN 1.221 nan 8.310 nan 0.000 0.471 158 A N 4.419 127.171 122.820 -0.114 0.000 2.178 158 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 158 A C 1.953 179.351 177.584 -0.309 0.000 1.157 158 A CA 1.389 53.386 52.037 -0.066 0.000 0.689 158 A CB -0.301 18.756 19.000 0.095 0.000 0.787 158 A HN 0.790 nan 8.150 nan 0.000 0.465 159 K N -0.386 119.621 120.400 -0.655 0.000 2.021 159 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 159 K C 1.876 178.159 176.600 -0.527 0.000 1.047 159 K CA 1.707 57.279 56.287 -1.192 0.000 0.943 159 K CB -0.130 31.732 32.500 -1.065 0.000 0.725 159 K HN 0.527 nan 8.250 nan 0.000 0.439 160 T N -2.342 112.026 114.554 -0.309 0.000 3.086 160 T HA 0.230 4.579 4.350 -0.000 0.000 0.250 160 T C 0.535 175.166 174.700 -0.114 0.000 1.074 160 T CA -0.227 61.769 62.100 -0.173 0.000 0.988 160 T CB 0.075 68.863 68.868 -0.132 0.000 0.988 160 T HN 0.325 nan 8.240 nan 0.000 0.530 161 R N -0.326 120.109 120.500 -0.109 0.000 3.922 161 R HA -0.131 4.209 4.340 -0.000 0.000 0.447 161 R C 0.461 176.739 176.300 -0.037 0.000 1.035 161 R CA 0.487 56.559 56.100 -0.047 0.000 1.289 161 R CB -2.399 27.884 30.300 -0.029 0.000 1.906 161 R HN 0.651 nan 8.270 nan 0.000 0.540 162 A N 1.995 124.777 122.820 -0.062 0.000 2.553 162 A HA 0.140 4.460 4.320 -0.000 0.000 0.258 162 A C 0.977 178.529 177.584 -0.052 0.000 1.069 162 A CA 0.856 52.858 52.037 -0.059 0.000 0.767 162 A CB -0.010 18.946 19.000 -0.074 0.000 0.997 162 A HN 0.490 nan 8.150 nan 0.000 0.512 163 N N 0.790 119.468 118.700 -0.037 0.000 2.815 163 N HA -0.200 4.540 4.740 -0.000 0.000 0.247 163 N C 0.970 176.491 175.510 0.018 0.000 1.030 163 N CA 1.205 54.237 53.050 -0.030 0.000 0.881 163 N CB -1.734 36.705 38.487 -0.079 0.000 1.134 163 N HN 0.487 nan 8.380 nan 0.000 0.582 164 V N 0.698 120.650 119.914 0.064 0.000 2.287 164 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 164 V C 2.005 178.308 176.094 0.349 0.000 1.053 164 V CA 2.293 64.702 62.300 0.182 0.000 1.027 164 V CB -0.240 31.698 31.823 0.192 0.000 0.646 164 V HN 0.267 nan 8.190 nan 0.000 0.447 165 D N -0.391 120.197 120.400 0.314 0.000 2.144 165 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 165 D C 2.181 178.708 176.300 0.379 0.000 0.978 165 D CA 1.269 55.543 54.000 0.456 0.000 0.833 165 D CB -0.188 40.742 40.800 0.217 0.000 0.961 165 D HN 0.437 nan 8.370 nan 0.000 0.470 166 K N 1.001 121.498 120.400 0.160 0.000 2.032 166 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 166 K C 2.131 178.777 176.600 0.076 0.000 1.048 166 K CA 1.745 58.088 56.287 0.092 0.000 0.927 166 K CB -0.015 32.489 32.500 0.006 0.000 0.712 166 K HN 0.110 nan 8.250 nan 0.000 0.441 167 V N -1.309 118.598 119.914 -0.012 0.000 2.343 167 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 167 V C 2.075 178.014 176.094 -0.259 0.000 1.051 167 V CA 1.516 63.707 62.300 -0.182 0.000 1.036 167 V CB -1.048 30.572 31.823 -0.340 0.000 0.654 167 V HN 0.139 nan 8.190 nan 0.000 0.451 168 F N 0.009 119.860 119.950 -0.166 0.000 2.146 168 F HA 0.123 4.650 4.527 -0.000 0.000 0.298 168 F C 2.159 177.816 175.800 -0.239 0.000 1.096 168 F CA 1.805 59.592 58.000 -0.354 0.000 1.275 168 F CB -0.684 37.800 39.000 -0.861 0.000 1.008 168 F HN 0.060 nan 8.300 nan 0.000 0.480 169 F N 0.412 120.392 119.950 0.050 0.000 2.186 169 F HA -0.175 4.352 4.527 0.000 0.000 0.299 169 F C 2.165 177.956 175.800 -0.015 0.000 1.090 169 F CA 1.198 59.224 58.000 0.044 0.000 1.307 169 F CB -0.411 38.635 39.000 0.077 0.000 1.019 169 F HN -0.106 nan 8.300 nan 0.000 0.489 170 D N 0.071 120.550 120.400 0.132 0.000 2.144 170 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 170 D C 2.439 178.723 176.300 -0.028 0.000 0.978 170 D CA 0.727 54.753 54.000 0.043 0.000 0.833 170 D CB -0.462 40.349 40.800 0.018 0.000 0.961 170 D HN 0.222 nan 8.370 nan 0.000 0.470 171 L N 0.166 121.338 121.223 -0.085 0.000 2.046 171 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 171 L C 2.292 179.074 176.870 -0.147 0.000 1.077 171 L CA 0.906 55.670 54.840 -0.128 0.000 0.747 171 L CB -0.121 41.811 42.059 -0.212 0.000 0.896 171 L HN 0.051 nan 8.230 nan 0.000 0.432 172 M N -1.075 118.426 119.600 -0.165 0.000 2.159 172 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 172 M C 2.288 178.412 176.300 -0.293 0.000 1.063 172 M CA 1.639 56.776 55.300 -0.271 0.000 1.110 172 M CB -0.316 32.145 32.600 -0.232 0.000 1.374 172 M HN 0.191 nan 8.290 nan 0.000 0.411 173 R N -0.037 120.386 120.500 -0.130 0.000 2.092 173 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 173 R C 1.928 178.176 176.300 -0.087 0.000 1.119 173 R CA 1.216 57.266 56.100 -0.083 0.000 0.970 173 R CB -0.290 30.009 30.300 -0.001 0.000 0.864 173 R HN 0.526 nan 8.270 nan 0.000 0.440 174 E N 0.519 120.675 120.200 -0.073 0.000 2.107 174 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 174 E C 2.016 178.574 176.600 -0.070 0.000 0.982 174 E CA 0.796 57.170 56.400 -0.042 0.000 0.809 174 E CB 0.020 29.716 29.700 -0.006 0.000 0.756 174 E HN 0.314 nan 8.360 nan 0.000 0.459 175 I N 0.898 121.385 120.570 -0.138 0.000 2.315 175 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 175 I C 2.708 178.724 176.117 -0.169 0.000 1.117 175 I CA 0.820 62.029 61.300 -0.152 0.000 1.404 175 I CB -0.263 37.602 38.000 -0.225 0.000 1.071 175 I HN 0.035 nan 8.210 nan 0.000 0.419 176 R N 1.527 121.862 120.500 -0.276 0.000 2.148 176 R HA -0.127 4.213 4.340 -0.000 0.000 0.227 176 R C 2.171 178.445 176.300 -0.043 0.000 1.103 176 R CA 1.435 57.440 56.100 -0.159 0.000 0.983 176 R CB -0.084 30.115 30.300 -0.169 0.000 0.874 176 R HN 0.348 nan 8.270 nan 0.000 0.451 177 A N 1.441 124.235 122.820 -0.043 0.000 1.840 177 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 177 A C 2.099 179.684 177.584 0.002 0.000 1.198 177 A CA 0.724 52.755 52.037 -0.010 0.000 0.608 177 A CB -0.365 18.632 19.000 -0.005 0.000 0.839 177 A HN 0.186 nan 8.150 nan 0.000 0.443 178 R N 0.473 120.974 120.500 0.001 0.000 2.117 178 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 178 R C 1.888 178.200 176.300 0.020 0.000 1.143 178 R CA 1.711 57.820 56.100 0.014 0.000 0.968 178 R CB -0.647 29.665 30.300 0.020 0.000 0.863 178 R HN 0.627 nan 8.270 nan 0.000 0.444 179 K N -0.292 120.120 120.400 0.020 0.000 2.103 179 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 179 K C 2.089 178.707 176.600 0.031 0.000 1.052 179 K CA 1.050 57.358 56.287 0.035 0.000 0.945 179 K CB -0.161 32.374 32.500 0.059 0.000 0.722 179 K HN -0.042 nan 8.250 nan 0.000 0.443 180 M N 1.887 121.503 119.600 0.026 0.000 2.108 180 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 180 M C 1.883 178.195 176.300 0.021 0.000 1.066 180 M CA 1.791 57.106 55.300 0.025 0.000 1.107 180 M CB -0.034 32.579 32.600 0.021 0.000 1.356 180 M HN 0.197 nan 8.290 nan 0.000 0.406 181 E N -1.785 118.426 120.200 0.019 0.000 2.042 181 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 181 E C 0.586 177.197 176.600 0.018 0.000 0.974 181 E CA 1.104 57.514 56.400 0.017 0.000 0.806 181 E CB -0.660 29.050 29.700 0.016 0.000 0.769 181 E HN 0.331 nan 8.360 nan 0.000 0.451 182 D N 1.635 122.047 120.400 0.020 0.000 2.355 182 D HA 0.022 4.662 4.640 -0.000 0.000 0.253 182 D C -0.000 176.312 176.300 0.021 0.000 1.187 182 D CA 0.542 54.554 54.000 0.021 0.000 0.900 182 D CB -0.025 40.789 40.800 0.024 0.000 0.915 182 D HN 0.201 nan 8.370 nan 0.000 0.516 183 S N 0.000 115.712 115.700 0.020 0.000 2.498 183 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 183 S CA 0.000 58.212 58.200 0.020 0.000 1.107 183 S CB 0.000 63.214 63.200 0.023 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517