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 1rnl_1_A DATA FIRST_RESID 5 DATA SEQUENCE EPATILLIDD HPMLRTGVKQ LISMAPDITV VGEASNGEQG IELAESLDPD DATA SEQUENCE LILLDLNMPG MNGLETLDKL REKSLSGRIV VFSVSNHEED VVTALKRGAD DATA SEQUENCE GYLLKDMEPE DLLKALHQAA AGEMVLSEAL TPVLAASLXX XXXXXXXXXX DATA SEQUENCE QLTPRERDIL KLIAQGLPNK MIARRLDITE STVKVHVKHM LKKMKLKSRV DATA SEQUENCE EAAVWVHQER IF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.598 176.600 -0.003 0.000 1.382 5 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 5 E CB 0.000 29.701 29.700 0.001 0.000 0.812 6 P HA 0.493 nan 4.420 nan 0.000 0.277 6 P C -0.175 177.115 177.300 -0.017 0.000 1.240 6 P CA -0.153 62.943 63.100 -0.006 0.000 0.798 6 P CB 1.242 32.943 31.700 0.002 0.000 0.979 7 A N 2.105 124.905 122.820 -0.033 0.000 2.477 7 A HA 0.419 4.739 4.320 -0.000 0.000 0.246 7 A C 0.780 178.345 177.584 -0.031 0.000 1.078 7 A CA 0.006 52.016 52.037 -0.044 0.000 0.770 7 A CB -0.620 18.331 19.000 -0.081 0.000 1.011 7 A HN 0.654 nan 8.150 nan 0.000 0.494 8 T N 0.271 114.810 114.554 -0.024 0.000 2.875 8 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 8 T C -0.260 174.431 174.700 -0.016 0.000 0.995 8 T CA -0.405 61.686 62.100 -0.015 0.000 1.060 8 T CB 0.591 69.454 68.868 -0.009 0.000 0.967 8 T HN 0.399 nan 8.240 nan 0.000 0.476 9 I N 2.766 123.331 120.570 -0.008 0.000 2.498 9 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 9 I C -1.095 175.026 176.117 0.005 0.000 1.032 9 I CA -1.258 60.039 61.300 -0.005 0.000 1.073 9 I CB 2.121 40.119 38.000 -0.003 0.000 1.251 9 I HN 0.507 nan 8.210 nan 0.000 0.426 10 L N 7.821 129.048 121.223 0.007 0.000 2.287 10 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 10 L C -1.138 175.749 176.870 0.028 0.000 1.022 10 L CA -0.144 54.706 54.840 0.016 0.000 0.814 10 L CB 1.104 43.170 42.059 0.013 0.000 1.217 10 L HN 0.431 nan 8.230 nan 0.000 0.420 11 L N 6.921 128.167 121.223 0.039 0.000 2.265 11 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 11 L C -0.559 176.349 176.870 0.063 0.000 1.033 11 L CA -0.286 54.591 54.840 0.063 0.000 0.814 11 L CB 1.044 43.142 42.059 0.065 0.000 1.203 11 L HN 0.559 nan 8.230 nan 0.000 0.423 12 I N 3.741 124.358 120.570 0.080 0.000 2.420 12 I HA 0.369 4.539 4.170 -0.000 0.000 0.282 12 I C -0.907 175.270 176.117 0.100 0.000 1.019 12 I CA -0.259 61.085 61.300 0.074 0.000 1.130 12 I CB 1.462 39.499 38.000 0.061 0.000 1.262 12 I HN 0.711 nan 8.210 nan 0.000 0.454 13 D N 2.982 123.433 120.400 0.084 0.000 2.725 13 D HA 0.282 4.922 4.640 -0.000 0.000 0.292 13 D C -1.225 175.117 176.300 0.069 0.000 1.288 13 D CA -0.592 53.462 54.000 0.090 0.000 0.784 13 D CB 1.461 42.322 40.800 0.100 0.000 1.308 13 D HN 0.159 nan 8.370 nan 0.000 0.429 14 D N -0.969 119.477 120.400 0.077 0.000 2.945 14 D HA 0.180 4.820 4.640 -0.000 0.000 0.340 14 D C -1.650 174.709 176.300 0.098 0.000 1.240 14 D CA -0.150 53.887 54.000 0.062 0.000 0.749 14 D CB -0.222 40.599 40.800 0.035 0.000 1.217 14 D HN 0.547 nan 8.370 nan 0.000 0.514 15 H N 0.660 119.712 119.070 -0.029 0.000 2.596 15 H HA 0.247 4.803 4.556 -0.000 0.000 0.240 15 H C -1.998 173.300 175.328 -0.050 0.000 1.406 15 H CA -1.769 54.249 56.048 -0.051 0.000 1.504 15 H CB 1.379 31.088 29.762 -0.089 0.000 1.688 15 H HN -0.042 nan 8.280 nan 0.000 0.546 16 P HA -0.320 nan 4.420 nan 0.000 0.221 16 P C 1.787 179.073 177.300 -0.024 0.000 1.160 16 P CA 1.474 64.600 63.100 0.044 0.000 0.933 16 P CB 0.191 31.923 31.700 0.055 0.000 0.793 17 M N -2.135 117.453 119.600 -0.019 0.000 2.279 17 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 17 M C 2.049 178.210 176.300 -0.231 0.000 1.062 17 M CA 1.335 56.580 55.300 -0.092 0.000 1.099 17 M CB -1.489 31.092 32.600 -0.032 0.000 1.394 17 M HN -0.010 nan 8.290 nan 0.000 0.426 18 L N 0.043 120.965 121.223 -0.502 0.000 2.044 18 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 18 L C 2.521 179.229 176.870 -0.271 0.000 1.075 18 L CA 1.806 56.319 54.840 -0.545 0.000 0.747 18 L CB -0.646 40.851 42.059 -0.937 0.000 0.903 18 L HN 0.177 nan 8.230 nan 0.000 0.435 19 R N -1.142 119.246 120.500 -0.188 0.000 2.096 19 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 19 R C 2.020 178.291 176.300 -0.047 0.000 1.127 19 R CA 1.841 57.899 56.100 -0.070 0.000 0.968 19 R CB -0.355 29.930 30.300 -0.026 0.000 0.861 19 R HN 0.440 nan 8.270 nan 0.000 0.440 20 T N -0.605 113.914 114.554 -0.059 0.000 2.720 20 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 20 T C 1.639 176.318 174.700 -0.035 0.000 1.037 20 T CA 1.467 63.545 62.100 -0.037 0.000 1.144 20 T CB -0.419 68.428 68.868 -0.036 0.000 0.864 20 T HN 0.561 nan 8.240 nan 0.000 0.444 21 G N 0.742 109.508 108.800 -0.057 0.000 2.394 21 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 21 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 21 G C 1.709 176.600 174.900 -0.015 0.000 1.165 21 G CA 0.621 45.697 45.100 -0.041 0.000 0.784 21 G HN 0.423 nan 8.290 nan 0.000 0.535 22 V N 1.090 120.998 119.914 -0.011 0.000 2.392 22 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 22 V C 2.858 178.971 176.094 0.031 0.000 1.059 22 V CA 1.866 64.188 62.300 0.037 0.000 1.051 22 V CB -0.291 31.582 31.823 0.082 0.000 0.658 22 V HN 0.240 nan 8.190 nan 0.000 0.455 23 K N -0.054 120.356 120.400 0.017 0.000 2.097 23 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 23 K C 2.182 178.790 176.600 0.014 0.000 1.049 23 K CA 1.645 57.941 56.287 0.016 0.000 0.933 23 K CB -0.328 32.178 32.500 0.009 0.000 0.717 23 K HN 0.495 nan 8.250 nan 0.000 0.442 24 Q N 1.359 121.163 119.800 0.007 0.000 2.084 24 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 24 Q C 2.063 178.070 176.000 0.011 0.000 0.978 24 Q CA 1.305 57.112 55.803 0.006 0.000 0.844 24 Q CB -0.280 28.458 28.738 0.000 0.000 0.898 24 Q HN 0.271 nan 8.270 nan 0.000 0.426 25 L N -0.270 120.962 121.223 0.016 0.000 2.083 25 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 25 L C 2.343 179.230 176.870 0.029 0.000 1.083 25 L CA 1.055 55.908 54.840 0.022 0.000 0.752 25 L CB -0.454 41.623 42.059 0.030 0.000 0.899 25 L HN 0.294 nan 8.230 nan 0.000 0.433 26 I N -0.869 119.721 120.570 0.033 0.000 2.493 26 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 26 I C 2.398 178.534 176.117 0.033 0.000 1.160 26 I CA 0.797 62.120 61.300 0.039 0.000 1.445 26 I CB -0.199 37.822 38.000 0.035 0.000 1.086 26 I HN 0.166 nan 8.210 nan 0.000 0.433 27 S N 0.511 116.225 115.700 0.023 0.000 2.423 27 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 27 S C 1.893 176.503 174.600 0.017 0.000 1.014 27 S CA 1.032 59.243 58.200 0.018 0.000 0.965 27 S CB -0.113 63.095 63.200 0.012 0.000 0.785 27 S HN 0.411 nan 8.310 nan 0.000 0.495 28 M N 0.868 120.477 119.600 0.016 0.000 2.630 28 M HA 0.105 4.585 4.480 -0.000 0.000 0.254 28 M C 0.497 176.802 176.300 0.009 0.000 1.092 28 M CA 0.292 55.597 55.300 0.008 0.000 1.087 28 M CB -0.221 32.380 32.600 0.001 0.000 1.453 28 M HN 0.178 nan 8.290 nan 0.000 0.509 29 A N 0.431 123.270 122.820 0.031 0.000 2.363 29 A HA 0.520 4.840 4.320 -0.000 0.000 0.296 29 A C -2.106 175.517 177.584 0.065 0.000 1.237 29 A CA -1.301 50.770 52.037 0.056 0.000 0.773 29 A CB 0.502 19.579 19.000 0.128 0.000 1.153 29 A HN 0.024 nan 8.150 nan 0.000 0.473 30 P HA -0.140 nan 4.420 nan 0.000 0.220 30 P C 0.684 178.012 177.300 0.046 0.000 1.148 30 P CA 1.407 64.530 63.100 0.039 0.000 0.803 30 P CB 0.216 31.933 31.700 0.028 0.000 0.782 31 D N -0.271 120.174 120.400 0.075 0.000 2.336 31 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 31 D C 0.665 176.979 176.300 0.024 0.000 1.061 31 D CA 0.083 54.118 54.000 0.059 0.000 0.875 31 D CB -0.600 40.253 40.800 0.089 0.000 0.904 31 D HN 0.275 nan 8.370 nan 0.000 0.525 32 I N -4.279 116.312 120.570 0.036 0.000 2.730 32 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 32 I C -1.074 175.052 176.117 0.015 0.000 1.089 32 I CA -0.834 60.469 61.300 0.005 0.000 1.041 32 I CB 2.754 40.754 38.000 -0.000 0.000 1.235 32 I HN -0.235 nan 8.210 nan 0.000 0.423 33 T N 3.376 117.933 114.554 0.004 0.000 2.889 33 T HA 0.488 4.838 4.350 -0.000 0.000 0.315 33 T C -1.229 173.475 174.700 0.007 0.000 1.291 33 T CA -0.358 61.747 62.100 0.009 0.000 1.028 33 T CB 1.985 70.858 68.868 0.008 0.000 1.235 33 T HN 0.501 nan 8.240 nan 0.000 0.491 34 V N 4.688 124.609 119.914 0.011 0.000 2.455 34 V HA 0.282 4.402 4.120 -0.000 0.000 0.273 34 V C 1.290 177.390 176.094 0.009 0.000 1.045 34 V CA -0.000 62.307 62.300 0.012 0.000 0.976 34 V CB 1.185 33.019 31.823 0.017 0.000 0.993 34 V HN 0.777 nan 8.190 nan 0.000 0.475 35 V N 4.414 124.333 119.914 0.008 0.000 3.471 35 V HA 0.563 4.683 4.120 -0.000 0.000 0.258 35 V C 0.832 176.931 176.094 0.008 0.000 1.192 35 V CA 1.355 63.659 62.300 0.006 0.000 1.116 35 V CB 0.334 32.159 31.823 0.003 0.000 0.792 35 V HN 0.957 nan 8.190 nan 0.000 0.459 36 G N -0.617 108.190 108.800 0.011 0.000 2.632 36 G HA2 0.589 4.548 3.960 -0.000 0.000 0.292 36 G HA3 0.589 4.548 3.960 -0.000 0.000 0.292 36 G C -1.759 173.152 174.900 0.018 0.000 1.465 36 G CA -0.573 44.535 45.100 0.013 0.000 0.824 36 G HN 0.252 nan 8.290 nan 0.000 0.509 37 E N -0.988 119.223 120.200 0.019 0.000 2.367 37 E HA 0.726 5.076 4.350 -0.000 0.000 0.273 37 E C -0.736 175.878 176.600 0.024 0.000 0.903 37 E CA -1.063 55.352 56.400 0.024 0.000 0.764 37 E CB 2.750 32.464 29.700 0.023 0.000 1.252 37 E HN 0.986 nan 8.360 nan 0.000 0.446 38 A N 0.836 123.674 122.820 0.029 0.000 2.513 38 A HA 0.437 4.756 4.320 -0.000 0.000 0.296 38 A C -0.438 177.166 177.584 0.033 0.000 1.052 38 A CA -0.637 51.417 52.037 0.028 0.000 0.714 38 A CB 1.648 20.663 19.000 0.026 0.000 1.279 38 A HN 0.434 nan 8.150 nan 0.000 0.397 39 S N 0.922 116.639 115.700 0.028 0.000 2.557 39 S HA 0.147 4.617 4.470 -0.000 0.000 0.223 39 S C 0.329 174.945 174.600 0.027 0.000 0.969 39 S CA 0.022 58.241 58.200 0.030 0.000 0.927 39 S CB -0.278 62.937 63.200 0.026 0.000 0.806 39 S HN 0.701 nan 8.310 nan 0.000 0.489 40 N N 0.082 118.797 118.700 0.025 0.000 2.249 40 N HA 0.432 5.172 4.740 -0.000 0.000 0.296 40 N C 0.881 176.405 175.510 0.023 0.000 1.051 40 N CA -0.236 52.827 53.050 0.021 0.000 0.815 40 N CB 1.377 39.874 38.487 0.016 0.000 1.487 40 N HN -0.003 nan 8.380 nan 0.000 0.475 41 G N 1.684 110.498 108.800 0.023 0.000 2.421 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 41 G C 0.883 175.794 174.900 0.018 0.000 1.171 41 G CA 0.731 45.845 45.100 0.023 0.000 0.775 41 G HN 0.671 nan 8.290 nan 0.000 0.543 42 E N 0.380 120.589 120.200 0.015 0.000 2.058 42 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 42 E C 2.438 179.045 176.600 0.012 0.000 0.997 42 E CA 1.392 57.799 56.400 0.012 0.000 0.801 42 E CB -0.493 29.213 29.700 0.010 0.000 0.746 42 E HN 0.502 nan 8.360 nan 0.000 0.450 43 Q N 0.617 120.425 119.800 0.013 0.000 2.084 43 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 43 Q C 2.146 178.154 176.000 0.015 0.000 0.978 43 Q CA 1.943 57.754 55.803 0.013 0.000 0.844 43 Q CB -0.831 27.915 28.738 0.014 0.000 0.898 43 Q HN 0.314 nan 8.270 nan 0.000 0.426 44 G N 0.307 109.118 108.800 0.018 0.000 2.422 44 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 44 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 44 G C 1.415 176.325 174.900 0.017 0.000 1.146 44 G CA 0.895 46.007 45.100 0.020 0.000 0.769 44 G HN 0.429 nan 8.290 nan 0.000 0.547 45 I N 0.379 120.958 120.570 0.015 0.000 2.361 45 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 45 I C 2.705 178.828 176.117 0.010 0.000 1.133 45 I CA 0.974 62.282 61.300 0.012 0.000 1.413 45 I CB -0.183 37.824 38.000 0.011 0.000 1.073 45 I HN 0.261 nan 8.210 nan 0.000 0.424 46 E N 0.820 121.026 120.200 0.010 0.000 2.047 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 46 E C 2.352 178.957 176.600 0.008 0.000 0.987 46 E CA 1.132 57.536 56.400 0.008 0.000 0.799 46 E CB -0.069 29.636 29.700 0.007 0.000 0.752 46 E HN 0.469 nan 8.360 nan 0.000 0.449 47 L N 0.525 121.754 121.223 0.009 0.000 2.093 47 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 47 L C 2.591 179.465 176.870 0.008 0.000 1.085 47 L CA 0.782 55.627 54.840 0.009 0.000 0.755 47 L CB -0.472 41.593 42.059 0.011 0.000 0.904 47 L HN 0.127 nan 8.230 nan 0.000 0.435 48 A N 0.033 122.858 122.820 0.009 0.000 1.877 48 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 48 A C 2.292 179.879 177.584 0.006 0.000 1.186 48 A CA 1.957 53.998 52.037 0.008 0.000 0.620 48 A CB -0.523 18.483 19.000 0.010 0.000 0.822 48 A HN 0.461 nan 8.150 nan 0.000 0.443 49 E N 0.175 120.379 120.200 0.006 0.000 2.051 49 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 49 E C 2.181 178.783 176.600 0.003 0.000 0.991 49 E CA 1.643 58.045 56.400 0.005 0.000 0.799 49 E CB -0.090 29.613 29.700 0.005 0.000 0.748 49 E HN 0.739 nan 8.360 nan 0.000 0.449 50 S N -0.156 115.546 115.700 0.003 0.000 2.436 50 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 50 S C 1.934 176.534 174.600 0.001 0.000 1.014 50 S CA 0.383 58.584 58.200 0.001 0.000 0.950 50 S CB -0.096 63.105 63.200 0.002 0.000 0.784 50 S HN 0.254 nan 8.310 nan 0.000 0.504 51 L N 0.819 122.043 121.223 0.002 0.000 2.408 51 L HA 0.226 4.566 4.340 -0.000 0.000 0.215 51 L C 0.391 177.260 176.870 -0.000 0.000 1.081 51 L CA 0.323 55.164 54.840 0.001 0.000 0.840 51 L CB -0.621 41.439 42.059 0.002 0.000 1.002 51 L HN 0.205 nan 8.230 nan 0.000 0.468 52 D N 0.628 121.029 120.400 0.001 0.000 2.803 52 D HA -0.115 4.525 4.640 -0.000 0.000 0.233 52 D C -2.230 174.069 176.300 -0.001 0.000 1.182 52 D CA -0.033 53.968 54.000 0.001 0.000 0.726 52 D CB -0.194 40.606 40.800 0.001 0.000 0.987 52 D HN 0.110 nan 8.370 nan 0.000 0.412 53 P HA 0.123 nan 4.420 nan 0.000 0.272 53 P C 0.735 178.030 177.300 -0.009 0.000 1.240 53 P CA -0.418 62.679 63.100 -0.005 0.000 0.791 53 P CB 0.601 32.299 31.700 -0.004 0.000 0.978 54 D N -0.159 120.232 120.400 -0.016 0.000 2.183 54 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 54 D C 0.410 176.694 176.300 -0.026 0.000 0.969 54 D CA 1.441 55.428 54.000 -0.022 0.000 0.842 54 D CB 0.149 40.930 40.800 -0.033 0.000 0.957 54 D HN 0.105 nan 8.370 nan 0.000 0.484 55 L N 0.570 121.778 121.223 -0.026 0.000 2.436 55 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 55 L C -1.517 175.340 176.870 -0.021 0.000 0.974 55 L CA -0.499 54.323 54.840 -0.030 0.000 0.826 55 L CB 2.256 44.289 42.059 -0.044 0.000 1.291 55 L HN -0.238 nan 8.230 nan 0.000 0.406 56 I N 5.712 126.270 120.570 -0.020 0.000 2.382 56 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 56 I C -1.051 175.054 176.117 -0.020 0.000 1.002 56 I CA -0.697 60.597 61.300 -0.009 0.000 1.135 56 I CB 1.752 39.752 38.000 -0.001 0.000 1.288 56 I HN 0.413 nan 8.210 nan 0.000 0.448 57 L N 8.152 129.369 121.223 -0.010 0.000 2.272 57 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 57 L C -0.818 176.080 176.870 0.048 0.000 1.045 57 L CA -0.361 54.462 54.840 -0.029 0.000 0.842 57 L CB 0.985 43.037 42.059 -0.011 0.000 1.224 57 L HN 0.445 nan 8.230 nan 0.000 0.430 58 L N 4.388 125.633 121.223 0.038 0.000 2.307 58 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 58 L C -0.694 176.290 176.870 0.190 0.000 1.023 58 L CA -0.137 54.764 54.840 0.101 0.000 0.810 58 L CB 1.424 43.520 42.059 0.062 0.000 1.231 58 L HN 0.504 nan 8.230 nan 0.000 0.423 59 D N 4.060 124.606 120.400 0.244 0.000 2.313 59 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 59 D C 0.833 177.235 176.300 0.170 0.000 1.142 59 D CA -0.003 54.170 54.000 0.289 0.000 0.847 59 D CB 0.910 41.846 40.800 0.227 0.000 1.082 59 D HN 0.657 nan 8.370 nan 0.000 0.480 60 L N 3.258 124.580 121.223 0.165 0.000 2.552 60 L HA 0.039 4.379 4.340 -0.000 0.000 0.227 60 L C 1.292 178.208 176.870 0.078 0.000 1.146 60 L CA 0.273 55.175 54.840 0.104 0.000 0.858 60 L CB -0.183 41.934 42.059 0.096 0.000 0.969 60 L HN 0.401 nan 8.230 nan 0.000 0.451 61 N N 0.232 118.983 118.700 0.085 0.000 2.362 61 N HA 0.113 4.853 4.740 -0.000 0.000 0.204 61 N C 0.402 175.925 175.510 0.022 0.000 1.166 61 N CA 0.146 53.222 53.050 0.044 0.000 0.831 61 N CB 0.283 38.792 38.487 0.036 0.000 1.008 61 N HN 0.364 nan 8.380 nan 0.000 0.472 62 M N 1.371 120.994 119.600 0.037 0.000 2.248 62 M HA 0.147 4.627 4.480 -0.000 0.000 0.337 62 M C -2.008 174.298 176.300 0.009 0.000 1.121 62 M CA -1.159 54.156 55.300 0.026 0.000 1.155 62 M CB 0.032 32.655 32.600 0.039 0.000 1.514 62 M HN -0.235 nan 8.290 nan 0.000 0.452 63 P HA 0.034 nan 4.420 nan 0.000 0.267 63 P C 0.589 177.890 177.300 0.001 0.000 1.201 63 P CA 0.772 63.869 63.100 -0.005 0.000 0.775 63 P CB 0.439 32.134 31.700 -0.007 0.000 0.854 64 G N 1.667 110.465 108.800 -0.002 0.000 2.176 64 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.253 64 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.253 64 G C 0.520 175.421 174.900 0.001 0.000 0.979 64 G CA 0.167 45.267 45.100 -0.000 0.000 0.641 64 G HN 0.572 nan 8.290 nan 0.000 0.530 65 M N -0.322 119.279 119.600 0.002 0.000 2.333 65 M HA -0.218 4.262 4.480 -0.000 0.000 0.199 65 M C 0.932 177.236 176.300 0.007 0.000 0.376 65 M CA 1.444 56.746 55.300 0.003 0.000 0.440 65 M CB -1.498 31.101 32.600 -0.001 0.000 1.506 65 M HN 0.782 nan 8.290 nan 0.000 0.889 66 N N -0.823 117.883 118.700 0.011 0.000 2.338 66 N HA 0.226 4.966 4.740 -0.000 0.000 0.251 66 N C 1.036 176.557 175.510 0.018 0.000 1.199 66 N CA 0.354 53.411 53.050 0.012 0.000 0.879 66 N CB 0.056 38.549 38.487 0.010 0.000 1.159 66 N HN 0.423 nan 8.380 nan 0.000 0.514 67 G N 0.787 109.601 108.800 0.024 0.000 2.422 67 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 67 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 67 G C 1.146 176.065 174.900 0.031 0.000 1.146 67 G CA 0.392 45.513 45.100 0.034 0.000 0.769 67 G HN 0.291 nan 8.290 nan 0.000 0.547 68 L N 0.509 121.746 121.223 0.024 0.000 2.395 68 L HA 0.160 4.500 4.340 -0.000 0.000 0.218 68 L C 2.449 179.328 176.870 0.015 0.000 1.130 68 L CA 1.210 56.062 54.840 0.020 0.000 0.826 68 L CB -0.106 41.962 42.059 0.014 0.000 0.941 68 L HN 0.355 nan 8.230 nan 0.000 0.451 69 E N -1.197 119.012 120.200 0.014 0.000 2.086 69 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 69 E C 1.638 178.246 176.600 0.013 0.000 0.975 69 E CA 1.440 57.847 56.400 0.011 0.000 0.813 69 E CB 0.164 29.869 29.700 0.009 0.000 0.768 69 E HN 0.407 nan 8.360 nan 0.000 0.457 70 T N 2.227 116.791 114.554 0.017 0.000 2.833 70 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 70 T C 1.916 176.627 174.700 0.018 0.000 1.054 70 T CA 0.717 62.828 62.100 0.019 0.000 1.135 70 T CB -0.133 68.750 68.868 0.025 0.000 0.869 70 T HN 0.146 nan 8.240 nan 0.000 0.466 71 L N 0.806 122.041 121.223 0.020 0.000 2.027 71 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 71 L C 2.284 179.162 176.870 0.012 0.000 1.074 71 L CA 1.554 56.405 54.840 0.018 0.000 0.745 71 L CB -0.370 41.701 42.059 0.021 0.000 0.898 71 L HN 0.173 nan 8.230 nan 0.000 0.433 72 D N 0.199 120.605 120.400 0.010 0.000 2.104 72 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 72 D C 2.120 178.422 176.300 0.005 0.000 0.994 72 D CA 1.408 55.411 54.000 0.006 0.000 0.830 72 D CB -0.049 40.753 40.800 0.004 0.000 0.959 72 D HN 0.297 nan 8.370 nan 0.000 0.452 73 K N 0.074 120.478 120.400 0.007 0.000 2.211 73 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 73 K C 2.246 178.849 176.600 0.007 0.000 1.050 73 K CA 0.336 56.626 56.287 0.006 0.000 0.945 73 K CB 0.045 32.550 32.500 0.007 0.000 0.732 73 K HN 0.128 nan 8.250 nan 0.000 0.451 74 L N 0.064 121.292 121.223 0.009 0.000 2.095 74 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 74 L C 2.203 179.077 176.870 0.006 0.000 1.080 74 L CA 0.761 55.606 54.840 0.009 0.000 0.759 74 L CB -0.031 42.035 42.059 0.012 0.000 0.914 74 L HN -0.016 nan 8.230 nan 0.000 0.439 75 R N 0.187 120.690 120.500 0.005 0.000 2.328 75 R HA -0.095 4.245 4.340 -0.000 0.000 0.207 75 R C 1.869 178.167 176.300 -0.002 0.000 1.056 75 R CA 0.743 56.844 56.100 0.001 0.000 1.016 75 R CB -0.235 30.065 30.300 0.001 0.000 0.872 75 R HN 0.415 nan 8.270 nan 0.000 0.471 76 E N -0.530 119.670 120.200 -0.001 0.000 2.190 76 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 76 E C 0.141 176.740 176.600 -0.001 0.000 0.978 76 E CA 0.477 56.875 56.400 -0.003 0.000 0.839 76 E CB 0.232 29.931 29.700 -0.002 0.000 0.787 76 E HN 0.020 nan 8.360 nan 0.000 0.473 77 K N 1.142 121.543 120.400 0.002 0.000 2.149 77 K HA 0.201 4.521 4.320 -0.000 0.000 0.245 77 K C -0.044 176.559 176.600 0.005 0.000 1.024 77 K CA -0.024 56.265 56.287 0.004 0.000 0.899 77 K CB 1.044 33.547 32.500 0.005 0.000 1.038 77 K HN -0.154 nan 8.250 nan 0.000 0.496 78 S N 1.715 117.420 115.700 0.008 0.000 2.409 78 S HA 0.340 4.810 4.470 -0.000 0.000 0.308 78 S C -0.125 174.482 174.600 0.012 0.000 1.080 78 S CA -0.554 57.653 58.200 0.012 0.000 1.081 78 S CB -0.166 63.045 63.200 0.019 0.000 1.009 78 S HN 0.247 nan 8.310 nan 0.000 0.502 79 L N 2.543 123.773 121.223 0.011 0.000 2.362 79 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 79 L C 0.963 177.842 176.870 0.015 0.000 1.002 79 L CA -0.542 54.305 54.840 0.011 0.000 0.818 79 L CB 2.115 44.179 42.059 0.008 0.000 1.298 79 L HN 0.644 nan 8.230 nan 0.000 0.420 80 S N -0.720 114.989 115.700 0.015 0.000 2.523 80 S HA 0.220 4.690 4.470 -0.000 0.000 0.217 80 S C 0.641 175.249 174.600 0.014 0.000 0.996 80 S CA 0.021 58.233 58.200 0.020 0.000 0.921 80 S CB 0.517 63.731 63.200 0.025 0.000 0.829 80 S HN 0.715 nan 8.310 nan 0.000 0.495 81 G N 1.130 109.935 108.800 0.007 0.000 2.532 81 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 81 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 81 G C -0.605 174.295 174.900 -0.000 0.000 1.349 81 G CA -1.197 43.904 45.100 0.001 0.000 1.038 81 G HN 0.358 nan 8.290 nan 0.000 0.518 82 R N -1.154 119.341 120.500 -0.008 0.000 2.540 82 R HA 0.519 4.859 4.340 -0.000 0.000 0.287 82 R C -0.735 175.556 176.300 -0.014 0.000 0.980 82 R CA -0.487 55.607 56.100 -0.009 0.000 0.966 82 R CB 1.872 32.161 30.300 -0.018 0.000 1.106 82 R HN 0.277 nan 8.270 nan 0.000 0.480 83 I N 2.670 123.234 120.570 -0.010 0.000 2.382 83 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 83 I C -0.745 175.359 176.117 -0.023 0.000 1.007 83 I CA -0.866 60.425 61.300 -0.013 0.000 1.142 83 I CB 1.883 39.883 38.000 0.001 0.000 1.289 83 I HN 0.200 nan 8.210 nan 0.000 0.453 84 V N 7.057 126.937 119.914 -0.056 0.000 2.459 84 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 84 V C 0.067 176.085 176.094 -0.127 0.000 1.029 84 V CA -0.677 61.567 62.300 -0.092 0.000 0.874 84 V CB 2.139 33.871 31.823 -0.151 0.000 0.985 84 V HN 0.517 nan 8.190 nan 0.000 0.438 85 V N 1.834 121.703 119.914 -0.075 0.000 2.850 85 V HA 0.659 4.779 4.120 -0.000 0.000 0.315 85 V C -0.739 175.314 176.094 -0.068 0.000 1.064 85 V CA -0.767 61.509 62.300 -0.040 0.000 0.979 85 V CB 1.784 33.643 31.823 0.059 0.000 1.039 85 V HN 0.527 nan 8.190 nan 0.000 0.452 86 F N 2.380 122.382 119.950 0.086 0.000 2.368 86 F HA 0.514 5.041 4.527 -0.000 0.000 0.362 86 F C 1.173 177.039 175.800 0.110 0.000 1.137 86 F CA 0.293 58.350 58.000 0.095 0.000 1.161 86 F CB 0.956 40.002 39.000 0.077 0.000 1.265 86 F HN 0.751 nan 8.300 nan 0.000 0.530 87 S N 1.828 117.714 115.700 0.310 0.000 2.569 87 S HA 0.091 4.561 4.470 -0.000 0.000 0.274 87 S C 1.437 176.145 174.600 0.180 0.000 1.353 87 S CA -0.549 57.779 58.200 0.214 0.000 1.023 87 S CB 0.865 64.192 63.200 0.211 0.000 0.876 87 S HN 0.427 nan 8.310 nan 0.000 0.540 88 V N 2.721 122.702 119.914 0.112 0.000 2.358 88 V HA 0.016 4.136 4.120 -0.000 0.000 0.246 88 V C 1.019 177.164 176.094 0.084 0.000 1.047 88 V CA 1.736 64.086 62.300 0.082 0.000 1.035 88 V CB -0.707 31.142 31.823 0.044 0.000 0.658 88 V HN 0.947 nan 8.190 nan 0.000 0.452 89 S N -0.455 115.298 115.700 0.088 0.000 2.727 89 S HA 0.303 4.773 4.470 -0.000 0.000 0.278 89 S C -0.193 174.471 174.600 0.107 0.000 1.186 89 S CA -0.175 58.084 58.200 0.097 0.000 0.836 89 S CB 1.229 64.478 63.200 0.081 0.000 1.186 89 S HN 0.339 nan 8.310 nan 0.000 0.499 90 N N -0.722 118.046 118.700 0.113 0.000 2.313 90 N HA 0.152 4.892 4.740 -0.000 0.000 0.207 90 N C -0.118 175.425 175.510 0.054 0.000 1.141 90 N CA -0.277 52.830 53.050 0.096 0.000 0.830 90 N CB -0.570 37.989 38.487 0.119 0.000 1.008 90 N HN 0.774 nan 8.380 nan 0.000 0.481 91 H N 0.623 119.682 119.070 -0.017 0.000 2.764 91 H HA 0.066 4.622 4.556 -0.000 0.000 0.341 91 H C 0.724 176.015 175.328 -0.061 0.000 1.072 91 H CA -0.026 56.006 56.048 -0.027 0.000 1.444 91 H CB 1.011 30.763 29.762 -0.017 0.000 1.458 91 H HN 0.072 nan 8.280 nan 0.000 0.572 92 E N 2.713 122.737 120.200 -0.293 0.000 2.086 92 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 92 E C 1.602 178.200 176.600 -0.003 0.000 1.027 92 E CA 1.844 58.148 56.400 -0.159 0.000 0.830 92 E CB 0.014 29.589 29.700 -0.209 0.000 0.751 92 E HN 0.677 nan 8.360 nan 0.000 0.456 93 E N 0.537 120.869 120.200 0.220 0.000 2.204 93 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 93 E C 1.432 178.076 176.600 0.075 0.000 0.989 93 E CA 0.817 57.313 56.400 0.161 0.000 0.824 93 E CB -0.168 29.644 29.700 0.186 0.000 0.756 93 E HN 0.314 nan 8.360 nan 0.000 0.477 94 D N -0.163 120.288 120.400 0.086 0.000 2.194 94 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 94 D C 1.991 178.257 176.300 -0.058 0.000 0.964 94 D CA 0.413 54.419 54.000 0.010 0.000 0.846 94 D CB 0.289 41.104 40.800 0.025 0.000 0.962 94 D HN 0.020 nan 8.370 nan 0.000 0.490 95 V N 1.113 120.945 119.914 -0.136 0.000 2.302 95 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 95 V C 2.767 178.751 176.094 -0.184 0.000 1.036 95 V CA 1.472 63.584 62.300 -0.314 0.000 1.020 95 V CB -0.599 30.883 31.823 -0.568 0.000 0.657 95 V HN 0.139 nan 8.190 nan 0.000 0.453 96 V N -1.533 118.314 119.914 -0.111 0.000 2.490 96 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 96 V C 2.177 178.254 176.094 -0.028 0.000 1.061 96 V CA 2.620 64.886 62.300 -0.055 0.000 1.064 96 V CB -1.519 30.285 31.823 -0.031 0.000 0.670 96 V HN 0.551 nan 8.190 nan 0.000 0.461 97 T N 1.138 115.677 114.554 -0.024 0.000 2.708 97 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 97 T C 2.210 176.907 174.700 -0.005 0.000 1.037 97 T CA 2.054 64.149 62.100 -0.009 0.000 1.146 97 T CB -0.619 68.246 68.868 -0.005 0.000 0.865 97 T HN 0.794 nan 8.240 nan 0.000 0.435 98 A N 1.359 124.172 122.820 -0.011 0.000 1.877 98 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 98 A C 2.319 179.912 177.584 0.015 0.000 1.186 98 A CA 1.257 53.298 52.037 0.007 0.000 0.620 98 A CB -0.874 18.135 19.000 0.014 0.000 0.822 98 A HN 0.478 nan 8.150 nan 0.000 0.443 99 L N -0.897 120.331 121.223 0.008 0.000 2.046 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 99 L C 2.559 179.441 176.870 0.019 0.000 1.077 99 L CA 1.782 56.636 54.840 0.023 0.000 0.747 99 L CB -0.535 41.538 42.059 0.024 0.000 0.896 99 L HN 0.361 nan 8.230 nan 0.000 0.432 100 K N -0.276 120.130 120.400 0.011 0.000 2.147 100 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 100 K C 2.016 178.621 176.600 0.009 0.000 1.049 100 K CA 0.831 57.124 56.287 0.010 0.000 0.936 100 K CB -0.026 32.477 32.500 0.006 0.000 0.722 100 K HN 0.162 nan 8.250 nan 0.000 0.446 101 R N -0.396 120.109 120.500 0.009 0.000 2.323 101 R HA 0.020 4.360 4.340 -0.000 0.000 0.198 101 R C 1.079 177.385 176.300 0.011 0.000 0.988 101 R CA 0.881 56.986 56.100 0.009 0.000 1.041 101 R CB 0.252 30.558 30.300 0.010 0.000 0.926 101 R HN 0.491 nan 8.270 nan 0.000 0.476 102 G N -0.609 108.200 108.800 0.014 0.000 2.164 102 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.154 102 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.154 102 G C 0.056 174.968 174.900 0.020 0.000 1.014 102 G CA -0.101 45.008 45.100 0.015 0.000 0.683 102 G HN 0.513 nan 8.290 nan 0.000 0.500 103 A N 0.044 122.880 122.820 0.027 0.000 2.316 103 A HA 0.668 4.988 4.320 -0.000 0.000 0.284 103 A C 0.955 178.562 177.584 0.039 0.000 1.115 103 A CA 0.334 52.390 52.037 0.031 0.000 0.812 103 A CB 0.563 19.588 19.000 0.042 0.000 1.064 103 A HN 0.136 nan 8.150 nan 0.000 0.489 104 D N 1.036 121.454 120.400 0.031 0.000 2.249 104 D HA 0.174 4.814 4.640 -0.000 0.000 0.205 104 D C 0.893 177.221 176.300 0.046 0.000 0.962 104 D CA 1.592 55.612 54.000 0.034 0.000 0.860 104 D CB 0.527 41.337 40.800 0.016 0.000 0.955 104 D HN 0.709 nan 8.370 nan 0.000 0.505 105 G N -0.367 108.463 108.800 0.049 0.000 2.606 105 G HA2 0.462 4.422 3.960 -0.000 0.000 0.300 105 G HA3 0.462 4.422 3.960 -0.000 0.000 0.300 105 G C -2.031 172.942 174.900 0.121 0.000 1.360 105 G CA -0.788 44.355 45.100 0.072 0.000 0.783 105 G HN 0.114 nan 8.290 nan 0.000 0.484 106 Y N -1.545 118.726 120.300 -0.048 0.000 2.597 106 Y HA 0.855 5.405 4.550 -0.000 0.000 0.340 106 Y C -1.563 174.298 175.900 -0.066 0.000 1.097 106 Y CA -1.553 56.513 58.100 -0.057 0.000 1.037 106 Y CB 1.355 39.809 38.460 -0.009 0.000 1.305 106 Y HN 0.576 nan 8.280 nan 0.000 0.463 107 L N 2.923 124.060 121.223 -0.143 0.000 2.359 107 L HA 0.647 4.987 4.340 -0.000 0.000 0.256 107 L C -1.181 175.803 176.870 0.191 0.000 1.026 107 L CA -1.223 53.525 54.840 -0.154 0.000 0.828 107 L CB 2.661 44.552 42.059 -0.279 0.000 1.406 107 L HN 0.675 nan 8.230 nan 0.000 0.413 108 L N 0.824 122.176 121.223 0.215 0.000 2.346 108 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 108 L C 0.777 177.810 176.870 0.272 0.000 1.006 108 L CA -0.704 54.299 54.840 0.271 0.000 0.817 108 L CB 2.041 44.214 42.059 0.191 0.000 1.272 108 L HN 0.582 nan 8.230 nan 0.000 0.421 109 K N 0.714 121.236 120.400 0.203 0.000 2.360 109 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 109 K C 0.451 177.072 176.600 0.035 0.000 1.046 109 K CA 1.303 57.608 56.287 0.029 0.000 0.945 109 K CB -0.040 32.418 32.500 -0.070 0.000 0.750 109 K HN 0.682 nan 8.250 nan 0.000 0.464 110 D N -0.466 119.976 120.400 0.069 0.000 2.358 110 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 110 D C 0.309 176.640 176.300 0.050 0.000 1.123 110 D CA -0.024 54.006 54.000 0.050 0.000 0.833 110 D CB -0.059 40.771 40.800 0.051 0.000 0.946 110 D HN -0.015 nan 8.370 nan 0.000 0.505 111 M N 0.354 119.993 119.600 0.064 0.000 2.226 111 M HA 0.169 4.649 4.480 -0.000 0.000 0.324 111 M C 0.423 176.744 176.300 0.035 0.000 1.112 111 M CA -0.257 55.073 55.300 0.051 0.000 1.176 111 M CB 0.736 33.371 32.600 0.058 0.000 1.430 111 M HN -0.175 nan 8.290 nan 0.000 0.462 112 E N 2.138 122.352 120.200 0.024 0.000 2.373 112 E HA 0.104 4.454 4.350 -0.000 0.000 0.267 112 E C -1.860 174.750 176.600 0.017 0.000 1.032 112 E CA -1.394 55.016 56.400 0.016 0.000 0.889 112 E CB 0.821 30.527 29.700 0.011 0.000 0.984 112 E HN 0.239 nan 8.360 nan 0.000 0.425 113 P HA -0.221 nan 4.420 nan 0.000 0.217 113 P C 0.862 178.168 177.300 0.010 0.000 1.151 113 P CA 1.103 64.211 63.100 0.013 0.000 0.849 113 P CB 0.320 32.024 31.700 0.006 0.000 0.787 114 E N -0.227 119.976 120.200 0.004 0.000 2.072 114 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 114 E C 1.458 178.057 176.600 -0.003 0.000 0.985 114 E CA 1.292 57.690 56.400 -0.002 0.000 0.801 114 E CB -0.476 29.221 29.700 -0.006 0.000 0.750 114 E HN 0.270 nan 8.360 nan 0.000 0.452 115 D N 0.476 120.877 120.400 0.001 0.000 2.149 115 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 115 D C 2.094 178.394 176.300 0.001 0.000 0.972 115 D CA 0.360 54.359 54.000 -0.002 0.000 0.835 115 D CB -0.126 40.673 40.800 -0.002 0.000 0.966 115 D HN 0.155 nan 8.370 nan 0.000 0.476 116 L N 1.588 122.820 121.223 0.015 0.000 2.093 116 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 116 L C 2.042 178.928 176.870 0.026 0.000 1.085 116 L CA 1.100 55.958 54.840 0.029 0.000 0.755 116 L CB -0.634 41.463 42.059 0.064 0.000 0.904 116 L HN 0.023 nan 8.230 nan 0.000 0.435 117 L N -0.433 120.804 121.223 0.024 0.000 2.017 117 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 117 L C 2.391 179.281 176.870 0.034 0.000 1.073 117 L CA 1.914 56.771 54.840 0.028 0.000 0.745 117 L CB -0.704 41.362 42.059 0.011 0.000 0.894 117 L HN 0.391 nan 8.230 nan 0.000 0.432 118 K N -0.207 120.199 120.400 0.011 0.000 2.097 118 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 118 K C 2.080 178.701 176.600 0.035 0.000 1.049 118 K CA 1.348 57.642 56.287 0.013 0.000 0.933 118 K CB -0.124 32.370 32.500 -0.010 0.000 0.717 118 K HN 0.459 nan 8.250 nan 0.000 0.442 119 A N 1.482 124.305 122.820 0.005 0.000 1.898 119 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 119 A C 2.131 179.702 177.584 -0.022 0.000 1.181 119 A CA 1.071 53.093 52.037 -0.025 0.000 0.620 119 A CB -0.541 18.420 19.000 -0.065 0.000 0.819 119 A HN 0.127 nan 8.150 nan 0.000 0.442 120 L N -1.391 119.830 121.223 -0.003 0.000 2.056 120 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 120 L C 2.756 179.635 176.870 0.015 0.000 1.078 120 L CA 1.620 56.455 54.840 -0.009 0.000 0.749 120 L CB -0.756 41.312 42.059 0.015 0.000 0.901 120 L HN 0.595 nan 8.230 nan 0.000 0.433 121 H N 0.292 119.345 119.070 -0.028 0.000 2.357 121 H HA -0.202 4.354 4.556 -0.000 0.000 0.301 121 H C 2.205 177.519 175.328 -0.024 0.000 1.082 121 H CA 1.957 57.992 56.048 -0.021 0.000 1.342 121 H CB 0.230 29.982 29.762 -0.016 0.000 1.389 121 H HN 0.406 nan 8.280 nan 0.000 0.511 122 Q N 0.075 119.928 119.800 0.089 0.000 2.079 122 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 122 Q C 2.346 178.322 176.000 -0.040 0.000 0.974 122 Q CA 1.293 57.117 55.803 0.034 0.000 0.840 122 Q CB -0.049 28.711 28.738 0.037 0.000 0.898 122 Q HN 0.501 nan 8.270 nan 0.000 0.430 123 A N 0.283 123.073 122.820 -0.050 0.000 1.969 123 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 123 A C 2.105 179.644 177.584 -0.075 0.000 1.169 123 A CA 1.477 53.477 52.037 -0.062 0.000 0.635 123 A CB -0.549 18.408 19.000 -0.072 0.000 0.810 123 A HN 0.518 nan 8.150 nan 0.000 0.445 124 A N -1.211 121.546 122.820 -0.105 0.000 1.911 124 A HA 0.523 4.843 4.320 -0.000 0.000 0.212 124 A C 1.841 179.335 177.584 -0.150 0.000 1.189 124 A CA 1.436 53.403 52.037 -0.117 0.000 0.639 124 A CB -0.250 18.680 19.000 -0.116 0.000 0.839 124 A HN 1.172 nan 8.150 nan 0.000 0.449 125 A N -1.219 121.453 122.820 -0.247 0.000 2.624 125 A HA 0.590 4.910 4.320 -0.000 0.000 0.287 125 A C 0.719 178.199 177.584 -0.174 0.000 1.087 125 A CA 0.580 52.470 52.037 -0.246 0.000 0.964 125 A CB -0.245 18.531 19.000 -0.374 0.000 1.231 125 A HN 0.914 nan 8.150 nan 0.000 0.551 126 G N -0.795 107.939 108.800 -0.110 0.000 3.022 126 G HA2 0.549 4.509 3.960 -0.000 0.000 0.284 126 G HA3 0.549 4.509 3.960 -0.000 0.000 0.284 126 G C -1.224 173.665 174.900 -0.018 0.000 1.375 126 G CA -0.564 44.517 45.100 -0.032 0.000 0.902 126 G HN 0.134 nan 8.290 nan 0.000 0.538 127 E N -0.136 120.063 120.200 -0.001 0.000 2.338 127 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 127 E C -0.166 176.434 176.600 -0.001 0.000 1.029 127 E CA 0.316 56.715 56.400 -0.001 0.000 0.872 127 E CB 1.475 31.176 29.700 0.003 0.000 1.015 127 E HN 0.361 nan 8.360 nan 0.000 0.417 128 M N 3.690 123.290 119.600 -0.000 0.000 2.213 128 M HA 0.230 4.710 4.480 -0.000 0.000 0.243 128 M C -1.686 174.621 176.300 0.011 0.000 0.979 128 M CA -0.727 54.573 55.300 -0.000 0.000 1.037 128 M CB 1.036 33.630 32.600 -0.009 0.000 2.200 128 M HN 0.409 nan 8.290 nan 0.000 0.465 129 V N 2.138 122.059 119.914 0.012 0.000 2.630 129 V HA 0.655 4.775 4.120 -0.000 0.000 0.305 129 V C -0.575 175.531 176.094 0.020 0.000 1.046 129 V CA -1.035 61.278 62.300 0.021 0.000 0.934 129 V CB 1.659 33.488 31.823 0.009 0.000 1.003 129 V HN 0.810 nan 8.190 nan 0.000 0.451 130 L N 4.494 125.737 121.223 0.033 0.000 2.416 130 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 130 L C 0.961 177.845 176.870 0.024 0.000 1.161 130 L CA 0.870 55.733 54.840 0.039 0.000 0.845 130 L CB 1.246 43.338 42.059 0.054 0.000 1.119 130 L HN 1.144 nan 8.230 nan 0.000 0.464 131 S N 2.942 118.661 115.700 0.031 0.000 2.572 131 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 131 S C 0.898 175.508 174.600 0.017 0.000 1.341 131 S CA -0.520 57.692 58.200 0.021 0.000 1.043 131 S CB 0.769 63.988 63.200 0.032 0.000 0.887 131 S HN 0.696 nan 8.310 nan 0.000 0.516 132 E N 1.912 122.114 120.200 0.003 0.000 2.219 132 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 132 E C 2.228 178.833 176.600 0.009 0.000 0.998 132 E CA 1.430 57.830 56.400 -0.000 0.000 0.818 132 E CB -0.803 28.891 29.700 -0.009 0.000 0.741 132 E HN 0.861 nan 8.360 nan 0.000 0.477 133 A N 0.319 123.148 122.820 0.015 0.000 1.933 133 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 133 A C 1.996 179.591 177.584 0.019 0.000 1.175 133 A CA 1.121 53.167 52.037 0.016 0.000 0.628 133 A CB -0.183 18.829 19.000 0.021 0.000 0.814 133 A HN 0.167 nan 8.150 nan 0.000 0.444 134 L N -0.766 120.475 121.223 0.030 0.000 2.585 134 L HA 0.078 4.418 4.340 -0.000 0.000 0.226 134 L C 2.276 179.167 176.870 0.034 0.000 1.113 134 L CA 1.369 56.228 54.840 0.032 0.000 0.876 134 L CB -0.821 41.269 42.059 0.052 0.000 1.072 134 L HN 0.271 nan 8.230 nan 0.000 0.468 135 T N 0.519 115.092 114.554 0.032 0.000 2.684 135 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 135 T C -0.385 174.339 174.700 0.039 0.000 1.036 135 T CA 1.629 63.752 62.100 0.038 0.000 1.148 135 T CB -0.902 67.982 68.868 0.027 0.000 0.863 135 T HN 0.197 nan 8.240 nan 0.000 0.436 136 P HA -0.002 nan 4.420 nan 0.000 0.219 136 P C 1.508 178.825 177.300 0.028 0.000 1.146 136 P CA 0.467 63.584 63.100 0.028 0.000 0.808 136 P CB -0.220 31.491 31.700 0.019 0.000 0.779 137 V N -0.582 119.347 119.914 0.026 0.000 2.295 137 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 137 V C 2.358 178.470 176.094 0.030 0.000 1.049 137 V CA 1.686 63.999 62.300 0.022 0.000 1.024 137 V CB -1.177 30.655 31.823 0.015 0.000 0.648 137 V HN 0.104 nan 8.190 nan 0.000 0.447 138 L N -0.088 121.159 121.223 0.040 0.000 2.156 138 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 138 L C 2.664 179.570 176.870 0.060 0.000 1.095 138 L CA 1.183 56.053 54.840 0.050 0.000 0.770 138 L CB -0.657 41.441 42.059 0.065 0.000 0.914 138 L HN 0.360 nan 8.230 nan 0.000 0.439 139 A N 0.042 122.899 122.820 0.062 0.000 1.969 139 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 139 A C 2.492 180.109 177.584 0.053 0.000 1.169 139 A CA 1.498 53.576 52.037 0.069 0.000 0.635 139 A CB -0.470 18.567 19.000 0.063 0.000 0.810 139 A HN 0.390 nan 8.150 nan 0.000 0.445 140 A N -0.555 122.289 122.820 0.039 0.000 1.930 140 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 140 A C 2.335 179.934 177.584 0.026 0.000 1.175 140 A CA 1.870 53.924 52.037 0.029 0.000 0.627 140 A CB -0.612 18.401 19.000 0.022 0.000 0.815 140 A HN 0.438 nan 8.150 nan 0.000 0.443 141 S N -0.767 114.949 115.700 0.027 0.000 2.461 141 S HA 0.230 4.700 4.470 -0.000 0.000 0.228 141 S C 0.738 175.350 174.600 0.020 0.000 1.005 141 S CA 0.308 58.519 58.200 0.019 0.000 0.942 141 S CB -0.245 62.965 63.200 0.016 0.000 0.776 141 S HN 0.424 nan 8.310 nan 0.000 0.514 156 L N 1.698 122.957 121.223 0.060 0.000 2.276 156 L HA 0.620 4.960 4.340 -0.000 0.000 0.286 156 L C -0.401 176.508 176.870 0.065 0.000 1.024 156 L CA 0.081 54.966 54.840 0.075 0.000 0.826 156 L CB 1.455 43.575 42.059 0.101 0.000 1.211 156 L HN 0.098 nan 8.230 nan 0.000 0.422 157 T N 7.056 121.650 114.554 0.067 0.000 2.946 157 T HA 0.021 4.371 4.350 -0.000 0.000 0.312 157 T C -1.619 173.092 174.700 0.020 0.000 1.066 157 T CA -0.358 61.769 62.100 0.044 0.000 1.138 157 T CB 0.538 69.434 68.868 0.047 0.000 1.014 157 T HN 0.487 nan 8.240 nan 0.000 0.544 158 P HA -0.138 nan 4.420 nan 0.000 0.216 158 P C 1.650 178.938 177.300 -0.019 0.000 1.154 158 P CA 0.878 63.984 63.100 0.010 0.000 0.865 158 P CB 0.183 31.887 31.700 0.007 0.000 0.789 159 R N 0.199 120.656 120.500 -0.072 0.000 2.092 159 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 159 R C 2.066 178.256 176.300 -0.182 0.000 1.119 159 R CA 1.525 57.532 56.100 -0.154 0.000 0.970 159 R CB -0.749 29.391 30.300 -0.266 0.000 0.864 159 R HN 0.220 nan 8.270 nan 0.000 0.440 160 E N -0.563 119.548 120.200 -0.150 0.000 2.150 160 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 160 E C 1.945 178.556 176.600 0.019 0.000 0.985 160 E CA 0.810 57.173 56.400 -0.063 0.000 0.814 160 E CB -0.090 29.625 29.700 0.025 0.000 0.752 160 E HN 0.257 nan 8.360 nan 0.000 0.466 161 R N 0.973 121.504 120.500 0.051 0.000 2.115 161 R HA -0.138 4.202 4.340 -0.000 0.000 0.226 161 R C 1.250 177.578 176.300 0.048 0.000 1.100 161 R CA 1.407 57.593 56.100 0.143 0.000 0.980 161 R CB 0.146 30.558 30.300 0.185 0.000 0.875 161 R HN 0.055 nan 8.270 nan 0.000 0.445 162 D N 0.554 120.943 120.400 -0.018 0.000 2.117 162 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 162 D C 1.898 178.132 176.300 -0.111 0.000 0.982 162 D CA 1.132 55.084 54.000 -0.080 0.000 0.828 162 D CB -0.070 40.694 40.800 -0.061 0.000 0.967 162 D HN 0.311 nan 8.370 nan 0.000 0.464 163 I N 0.378 120.903 120.570 -0.075 0.000 2.315 163 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 163 I C 2.249 178.332 176.117 -0.057 0.000 1.117 163 I CA 0.381 61.649 61.300 -0.053 0.000 1.404 163 I CB -0.021 37.967 38.000 -0.019 0.000 1.071 163 I HN 0.003 nan 8.210 nan 0.000 0.419 164 L N 1.379 122.578 121.223 -0.041 0.000 2.093 164 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 164 L C 2.475 179.230 176.870 -0.193 0.000 1.085 164 L CA 1.854 56.680 54.840 -0.022 0.000 0.755 164 L CB -0.775 41.352 42.059 0.113 0.000 0.904 164 L HN 0.131 nan 8.230 nan 0.000 0.435 165 K N -0.466 119.670 120.400 -0.439 0.000 2.057 165 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 165 K C 2.038 178.411 176.600 -0.378 0.000 1.049 165 K CA 1.885 57.710 56.287 -0.771 0.000 0.931 165 K CB -0.287 31.591 32.500 -1.037 0.000 0.714 165 K HN 0.451 nan 8.250 nan 0.000 0.440 166 L N 0.825 121.906 121.223 -0.237 0.000 2.109 166 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 166 L C 2.499 179.319 176.870 -0.083 0.000 1.086 166 L CA 0.717 55.477 54.840 -0.133 0.000 0.760 166 L CB -0.266 41.737 42.059 -0.093 0.000 0.910 166 L HN 0.204 nan 8.230 nan 0.000 0.437 167 I N 0.132 120.658 120.570 -0.073 0.000 2.226 167 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 167 I C 2.773 178.879 176.117 -0.017 0.000 1.100 167 I CA 1.101 62.386 61.300 -0.026 0.000 1.374 167 I CB -0.378 37.622 38.000 0.001 0.000 1.057 167 I HN 0.197 nan 8.210 nan 0.000 0.413 168 A N 0.039 122.818 122.820 -0.068 0.000 2.024 168 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 168 A C 2.116 179.752 177.584 0.087 0.000 1.164 168 A CA 1.469 53.468 52.037 -0.063 0.000 0.643 168 A CB -0.501 18.316 19.000 -0.304 0.000 0.806 168 A HN 0.524 nan 8.150 nan 0.000 0.451 169 Q N -1.745 118.066 119.800 0.020 0.000 2.403 169 Q HA 0.266 4.606 4.340 -0.000 0.000 0.203 169 Q C 1.058 177.075 176.000 0.029 0.000 0.932 169 Q CA 0.336 56.163 55.803 0.039 0.000 0.945 169 Q CB 0.128 28.861 28.738 -0.009 0.000 1.045 169 Q HN 0.870 nan 8.270 nan 0.000 0.511 170 G N 0.883 109.700 108.800 0.028 0.000 2.136 170 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 170 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 170 G C -0.012 174.890 174.900 0.003 0.000 0.989 170 G CA -0.288 44.824 45.100 0.020 0.000 0.682 170 G HN 0.249 nan 8.290 nan 0.000 0.522 171 L N 2.006 123.225 121.223 -0.006 0.000 2.397 171 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 171 L C -1.023 175.840 176.870 -0.011 0.000 1.148 171 L CA -1.697 53.136 54.840 -0.012 0.000 0.825 171 L CB 0.678 42.726 42.059 -0.019 0.000 1.117 171 L HN 0.055 nan 8.230 nan 0.000 0.456 172 P HA 0.156 nan 4.420 nan 0.000 0.278 172 P C -0.181 177.111 177.300 -0.013 0.000 1.258 172 P CA -0.594 62.494 63.100 -0.019 0.000 0.811 172 P CB 0.873 32.553 31.700 -0.033 0.000 1.063 173 N N 1.122 119.816 118.700 -0.010 0.000 2.060 173 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 173 N C 1.515 177.023 175.510 -0.003 0.000 1.028 173 N CA 1.719 54.768 53.050 -0.002 0.000 0.861 173 N CB -0.441 38.046 38.487 -0.000 0.000 1.029 173 N HN 0.500 nan 8.380 nan 0.000 0.428 174 K N 0.347 120.741 120.400 -0.010 0.000 2.057 174 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 174 K C 2.202 178.798 176.600 -0.007 0.000 1.049 174 K CA 1.101 57.383 56.287 -0.009 0.000 0.931 174 K CB -0.132 32.359 32.500 -0.015 0.000 0.714 174 K HN 0.186 nan 8.250 nan 0.000 0.440 175 M N 0.367 119.961 119.600 -0.010 0.000 2.229 175 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 175 M C 2.064 178.358 176.300 -0.009 0.000 1.063 175 M CA 1.365 56.660 55.300 -0.009 0.000 1.114 175 M CB -0.153 32.440 32.600 -0.010 0.000 1.387 175 M HN 0.140 nan 8.290 nan 0.000 0.420 176 I N -0.186 120.379 120.570 -0.009 0.000 2.315 176 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 176 I C 2.662 178.778 176.117 -0.002 0.000 1.117 176 I CA 1.029 62.324 61.300 -0.010 0.000 1.404 176 I CB -0.550 37.446 38.000 -0.007 0.000 1.071 176 I HN 0.233 nan 8.210 nan 0.000 0.419 177 A N 1.255 124.078 122.820 0.005 0.000 1.877 177 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 177 A C 2.322 179.909 177.584 0.006 0.000 1.186 177 A CA 1.370 53.414 52.037 0.011 0.000 0.620 177 A CB -0.554 18.453 19.000 0.012 0.000 0.822 177 A HN 0.336 nan 8.150 nan 0.000 0.443 178 R N -1.294 119.206 120.500 0.002 0.000 2.280 178 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 178 R C 2.137 178.436 176.300 -0.002 0.000 1.043 178 R CA 1.137 57.238 56.100 0.000 0.000 1.006 178 R CB -0.128 30.172 30.300 -0.000 0.000 0.885 178 R HN 0.448 nan 8.270 nan 0.000 0.467 179 R N 0.880 121.377 120.500 -0.005 0.000 2.087 179 R HA 0.104 4.444 4.340 -0.000 0.000 0.216 179 R C 1.465 177.759 176.300 -0.010 0.000 1.114 179 R CA 0.940 57.034 56.100 -0.010 0.000 1.002 179 R CB 0.075 30.365 30.300 -0.017 0.000 0.903 179 R HN 0.103 nan 8.270 nan 0.000 0.445 180 L N 0.710 121.928 121.223 -0.008 0.000 2.629 180 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 180 L C -0.105 176.766 176.870 0.001 0.000 1.151 180 L CA 0.173 55.008 54.840 -0.008 0.000 0.924 180 L CB -0.231 41.820 42.059 -0.013 0.000 1.137 180 L HN 0.287 nan 8.230 nan 0.000 0.457 181 D N 1.727 122.129 120.400 0.003 0.000 2.708 181 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 181 D C -0.225 176.084 176.300 0.014 0.000 1.146 181 D CA 0.756 54.760 54.000 0.007 0.000 0.662 181 D CB -0.793 40.010 40.800 0.005 0.000 1.059 181 D HN 0.549 nan 8.370 nan 0.000 0.428 182 I N -4.728 115.854 120.570 0.020 0.000 3.002 182 I HA 0.577 4.747 4.170 -0.000 0.000 0.310 182 I C 0.510 176.644 176.117 0.027 0.000 1.087 182 I CA -1.056 60.263 61.300 0.032 0.000 1.017 182 I CB 2.068 40.102 38.000 0.057 0.000 1.226 182 I HN -0.140 nan 8.210 nan 0.000 0.443 183 T N 1.201 115.771 114.554 0.027 0.000 2.913 183 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 183 T C 1.010 175.722 174.700 0.020 0.000 1.029 183 T CA 0.133 62.243 62.100 0.017 0.000 1.104 183 T CB 0.796 69.669 68.868 0.009 0.000 0.964 183 T HN 0.852 nan 8.240 nan 0.000 0.532 184 E N 2.003 122.211 120.200 0.012 0.000 2.160 184 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 184 E C 1.975 178.580 176.600 0.009 0.000 0.991 184 E CA 1.236 57.643 56.400 0.012 0.000 0.810 184 E CB 0.030 29.732 29.700 0.004 0.000 0.742 184 E HN 0.633 nan 8.360 nan 0.000 0.466 185 S N -0.180 115.520 115.700 -0.000 0.000 2.368 185 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 185 S C 2.156 176.741 174.600 -0.026 0.000 1.030 185 S CA 1.698 59.891 58.200 -0.013 0.000 0.999 185 S CB -0.459 62.731 63.200 -0.017 0.000 0.844 185 S HN 0.577 nan 8.310 nan 0.000 0.459 186 T N 0.040 114.582 114.554 -0.020 0.000 2.951 186 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 186 T C 1.740 176.447 174.700 0.012 0.000 1.073 186 T CA 0.786 62.852 62.100 -0.057 0.000 1.134 186 T CB -0.565 68.298 68.868 -0.009 0.000 0.884 186 T HN 0.167 nan 8.240 nan 0.000 0.479 187 V N 1.869 121.828 119.914 0.075 0.000 2.307 187 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 187 V C 2.828 178.974 176.094 0.086 0.000 1.045 187 V CA 1.823 64.192 62.300 0.115 0.000 1.024 187 V CB -0.558 31.304 31.823 0.066 0.000 0.651 187 V HN 0.495 nan 8.190 nan 0.000 0.449 188 K N -0.199 120.223 120.400 0.036 0.000 2.063 188 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 188 K C 2.066 178.677 176.600 0.018 0.000 1.048 188 K CA 1.480 57.781 56.287 0.024 0.000 0.928 188 K CB -0.434 32.069 32.500 0.006 0.000 0.713 188 K HN 0.342 nan 8.250 nan 0.000 0.442 189 V N 1.045 120.939 119.914 -0.033 0.000 2.427 189 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 189 V C 2.164 178.231 176.094 -0.044 0.000 1.051 189 V CA 1.637 63.887 62.300 -0.082 0.000 1.048 189 V CB -0.581 31.126 31.823 -0.194 0.000 0.666 189 V HN 0.341 nan 8.190 nan 0.000 0.456 190 H N -0.507 118.595 119.070 0.053 0.000 2.363 190 H HA -0.026 4.530 4.556 0.000 0.000 0.301 190 H C 2.383 177.769 175.328 0.096 0.000 1.074 190 H CA 1.677 57.777 56.048 0.087 0.000 1.354 190 H CB -0.229 29.570 29.762 0.061 0.000 1.397 190 H HN 0.292 nan 8.280 nan 0.000 0.516 191 V N 2.001 122.026 119.914 0.185 0.000 2.295 191 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 191 V C 2.475 178.624 176.094 0.092 0.000 1.049 191 V CA 2.349 64.718 62.300 0.116 0.000 1.024 191 V CB -0.419 31.450 31.823 0.077 0.000 0.648 191 V HN 0.529 nan 8.190 nan 0.000 0.447 192 K N -0.383 120.068 120.400 0.084 0.000 2.211 192 K HA -0.214 4.106 4.320 -0.000 0.000 0.203 192 K C 2.173 178.826 176.600 0.089 0.000 1.050 192 K CA 1.814 58.141 56.287 0.066 0.000 0.945 192 K CB -0.505 32.025 32.500 0.050 0.000 0.732 192 K HN 0.630 nan 8.250 nan 0.000 0.451 193 H N 2.047 121.136 119.070 0.031 0.000 2.343 193 H HA 0.002 4.558 4.556 0.000 0.000 0.303 193 H C 2.124 177.476 175.328 0.041 0.000 1.068 193 H CA 1.749 57.817 56.048 0.033 0.000 1.359 193 H CB 0.085 29.873 29.762 0.042 0.000 1.402 193 H HN 0.424 nan 8.280 nan 0.000 0.515 194 M N -0.472 119.098 119.600 -0.050 0.000 2.394 194 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 194 M C 1.856 178.109 176.300 -0.078 0.000 1.073 194 M CA 0.931 56.175 55.300 -0.095 0.000 1.111 194 M CB -0.132 32.497 32.600 0.049 0.000 1.401 194 M HN 0.081 nan 8.290 nan 0.000 0.448 195 L N 1.276 122.477 121.223 -0.037 0.000 2.023 195 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 195 L C 2.522 179.345 176.870 -0.078 0.000 1.073 195 L CA 1.912 56.729 54.840 -0.038 0.000 0.745 195 L CB -0.667 41.390 42.059 -0.002 0.000 0.900 195 L HN 0.250 nan 8.230 nan 0.000 0.435 196 K N -0.241 120.115 120.400 -0.073 0.000 2.283 196 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 196 K C 2.076 178.605 176.600 -0.119 0.000 1.048 196 K CA 1.242 57.483 56.287 -0.077 0.000 0.948 196 K CB -0.098 32.377 32.500 -0.042 0.000 0.742 196 K HN 0.236 nan 8.250 nan 0.000 0.458 197 K N -0.357 119.934 120.400 -0.182 0.000 2.021 197 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 197 K C 1.294 177.795 176.600 -0.165 0.000 1.047 197 K CA 1.152 57.315 56.287 -0.206 0.000 0.943 197 K CB 0.007 32.311 32.500 -0.327 0.000 0.725 197 K HN 0.096 nan 8.250 nan 0.000 0.439 198 M N 1.239 120.731 119.600 -0.180 0.000 2.654 198 M HA 0.041 4.521 4.480 -0.000 0.000 0.217 198 M C -0.415 175.713 176.300 -0.285 0.000 1.183 198 M CA 0.334 55.484 55.300 -0.249 0.000 0.991 198 M CB 0.309 32.711 32.600 -0.330 0.000 1.749 198 M HN 0.015 nan 8.290 nan 0.000 0.475 199 K N 0.894 121.177 120.400 -0.194 0.000 3.071 199 K HA -0.134 4.186 4.320 -0.000 0.000 0.265 199 K C -1.213 175.279 176.600 -0.180 0.000 1.060 199 K CA 0.627 56.814 56.287 -0.167 0.000 0.767 199 K CB -1.873 30.529 32.500 -0.164 0.000 1.241 199 K HN 0.417 nan 8.250 nan 0.000 0.486 200 L N 0.398 121.523 121.223 -0.164 0.000 2.329 200 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 200 L C 1.543 178.374 176.870 -0.065 0.000 1.014 200 L CA -0.603 54.161 54.840 -0.126 0.000 0.814 200 L CB 1.540 43.526 42.059 -0.121 0.000 1.257 200 L HN 0.176 nan 8.230 nan 0.000 0.424 201 K N 0.296 120.672 120.400 -0.040 0.000 2.356 201 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 201 K C 0.397 176.995 176.600 -0.003 0.000 1.037 201 K CA 0.198 56.473 56.287 -0.021 0.000 1.014 201 K CB 0.548 33.038 32.500 -0.017 0.000 0.815 201 K HN 0.563 nan 8.250 nan 0.000 0.507 202 S N -0.440 115.265 115.700 0.008 0.000 2.638 202 S HA 0.410 4.880 4.470 -0.000 0.000 0.274 202 S C 0.232 174.854 174.600 0.037 0.000 1.157 202 S CA -1.110 57.103 58.200 0.021 0.000 0.826 202 S CB 2.051 65.267 63.200 0.025 0.000 1.139 202 S HN 0.125 nan 8.310 nan 0.000 0.474 203 R N 0.099 120.623 120.500 0.039 0.000 2.115 203 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 203 R C 2.146 178.487 176.300 0.067 0.000 1.100 203 R CA 1.488 57.619 56.100 0.051 0.000 0.980 203 R CB -0.773 29.549 30.300 0.037 0.000 0.875 203 R HN 0.665 nan 8.270 nan 0.000 0.445 204 V N -1.217 118.735 119.914 0.063 0.000 2.515 204 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 204 V C 1.916 178.070 176.094 0.100 0.000 1.058 204 V CA 1.782 64.129 62.300 0.078 0.000 1.064 204 V CB -0.456 31.406 31.823 0.066 0.000 0.675 204 V HN 0.249 nan 8.190 nan 0.000 0.461 205 E N 0.904 121.158 120.200 0.090 0.000 2.107 205 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 205 E C 2.240 178.941 176.600 0.168 0.000 0.982 205 E CA 1.145 57.608 56.400 0.105 0.000 0.809 205 E CB -0.245 29.490 29.700 0.059 0.000 0.756 205 E HN 0.683 nan 8.360 nan 0.000 0.459 206 A N 1.101 124.018 122.820 0.161 0.000 1.898 206 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 206 A C 2.350 180.082 177.584 0.247 0.000 1.181 206 A CA 1.603 53.796 52.037 0.260 0.000 0.620 206 A CB -0.648 18.463 19.000 0.185 0.000 0.819 206 A HN 0.379 nan 8.150 nan 0.000 0.442 207 A N -0.603 122.305 122.820 0.146 0.000 1.898 207 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 207 A C 2.222 179.899 177.584 0.154 0.000 1.181 207 A CA 1.733 53.825 52.037 0.091 0.000 0.620 207 A CB -0.899 18.187 19.000 0.145 0.000 0.819 207 A HN 0.365 nan 8.150 nan 0.000 0.442 208 V N -1.689 118.354 119.914 0.214 0.000 2.343 208 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 208 V C 2.197 178.422 176.094 0.218 0.000 1.051 208 V CA 1.904 64.341 62.300 0.228 0.000 1.036 208 V CB -0.922 31.005 31.823 0.172 0.000 0.654 208 V HN 0.896 nan 8.190 nan 0.000 0.451 209 W N 0.812 122.138 121.300 0.043 0.000 2.333 209 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 209 W C 2.251 178.776 176.519 0.010 0.000 1.215 209 W CA 2.123 59.483 57.345 0.024 0.000 1.278 209 W CB -0.962 28.505 29.460 0.011 0.000 1.154 209 W HN 0.054 nan 8.180 nan 0.000 0.486 210 V N 1.041 120.696 119.914 -0.431 0.000 2.282 210 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 210 V C 2.298 178.143 176.094 -0.415 0.000 1.057 210 V CA 2.667 64.558 62.300 -0.682 0.000 1.032 210 V CB -1.362 30.184 31.823 -0.460 0.000 0.645 210 V HN 0.305 nan 8.190 nan 0.000 0.447 211 H N -0.889 118.119 119.070 -0.103 0.000 2.423 211 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 211 H C 2.369 177.662 175.328 -0.058 0.000 1.075 211 H CA 1.458 57.474 56.048 -0.054 0.000 1.342 211 H CB 0.039 29.794 29.762 -0.012 0.000 1.395 211 H HN 0.472 nan 8.280 nan 0.000 0.530 212 Q N 1.112 120.944 119.800 0.053 0.000 2.050 212 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 212 Q C 1.196 177.189 176.000 -0.012 0.000 0.980 212 Q CA 1.594 57.424 55.803 0.045 0.000 0.840 212 Q CB 0.184 28.981 28.738 0.098 0.000 0.898 212 Q HN 0.602 nan 8.270 nan 0.000 0.424 213 E N -0.208 119.925 120.200 -0.112 0.000 2.479 213 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 213 E C -0.469 176.037 176.600 -0.158 0.000 1.049 213 E CA -0.229 56.093 56.400 -0.130 0.000 0.870 213 E CB 0.325 29.919 29.700 -0.177 0.000 0.944 213 E HN 0.230 nan 8.360 nan 0.000 0.492 214 R N 0.430 120.846 120.500 -0.140 0.000 3.251 214 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 214 R C 0.708 176.893 176.300 -0.192 0.000 0.949 214 R CA 0.089 56.127 56.100 -0.102 0.000 0.645 214 R CB -2.094 28.179 30.300 -0.046 0.000 1.065 214 R HN 0.321 nan 8.270 nan 0.000 0.452 215 I N -0.773 119.596 120.570 -0.336 0.000 2.567 215 I HA -0.169 4.001 4.170 -0.000 0.000 0.257 215 I C 0.825 176.459 176.117 -0.805 0.000 1.184 215 I CA 1.315 62.259 61.300 -0.594 0.000 1.451 215 I CB -0.096 37.416 38.000 -0.812 0.000 1.089 215 I HN 0.104 nan 8.210 nan 0.000 0.441 216 F N 0.000 119.856 119.950 -0.157 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.939 58.000 -0.102 0.000 1.383 216 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574