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 1sy6_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LARPGASVKM ScKASGYTFT RYTMHWVKQR PGQGLEWIGY DATA SEQUENCE INPSRGYTNY NQKFKDKATL TTDKSSSTAY MQLSSLTSED SAVYYcARYY DATA SEQUENCE DDHYCLDYWG QGTTLTVSSA KTTAPSVYPL APVCGGTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.907 176.000 -0.156 0.000 1.003 1 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 1 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 2 V N 2.658 122.354 119.914 -0.365 0.000 2.521 2 V HA 0.190 4.259 4.120 -0.084 0.000 0.286 2 V C -0.040 175.874 176.094 -0.300 0.000 1.034 2 V CA 0.753 62.788 62.300 -0.441 0.000 1.045 2 V CB 1.232 32.357 31.823 -1.164 0.000 0.974 2 V HN 0.209 nan 8.190 nan 0.000 0.480 3 Q N 5.097 124.849 119.800 -0.080 0.000 2.359 3 Q HA 0.639 4.929 4.340 -0.084 0.000 0.274 3 Q C -1.457 174.573 176.000 0.051 0.000 1.074 3 Q CA -0.727 55.069 55.803 -0.011 0.000 0.810 3 Q CB 2.977 31.711 28.738 -0.007 0.000 1.342 3 Q HN 0.587 nan 8.270 nan 0.000 0.427 4 L N 2.533 123.796 121.223 0.067 0.000 2.388 4 L HA 0.366 4.656 4.340 -0.084 0.000 0.267 4 L C -0.781 176.121 176.870 0.054 0.000 0.995 4 L CA -0.747 54.135 54.840 0.069 0.000 0.864 4 L CB 1.653 43.755 42.059 0.072 0.000 1.216 4 L HN 0.479 nan 8.230 nan 0.000 0.430 5 Q N 3.379 123.196 119.800 0.030 0.000 2.390 5 Q HA 0.298 4.588 4.340 -0.084 0.000 0.249 5 Q C -0.756 175.261 176.000 0.030 0.000 0.996 5 Q CA -0.008 55.812 55.803 0.029 0.000 0.899 5 Q CB 1.049 29.793 28.738 0.010 0.000 1.216 5 Q HN 0.472 nan 8.270 nan 0.000 0.465 6 Q N 1.415 121.247 119.800 0.053 0.000 2.260 6 Q HA 0.437 4.727 4.340 -0.084 0.000 0.238 6 Q C -0.132 175.911 176.000 0.071 0.000 0.948 6 Q CA -0.517 55.331 55.803 0.075 0.000 0.895 6 Q CB 1.216 30.015 28.738 0.103 0.000 1.218 6 Q HN 0.857 nan 8.270 nan 0.000 0.470 7 S N -0.032 115.722 115.700 0.089 0.000 2.596 7 S HA 0.366 4.786 4.470 -0.084 0.000 0.260 7 S C 0.510 175.147 174.600 0.060 0.000 1.336 7 S CA -0.631 57.612 58.200 0.072 0.000 0.993 7 S CB 0.517 63.770 63.200 0.088 0.000 0.923 7 S HN 0.708 nan 8.310 nan 0.000 0.567 8 G N -0.295 108.528 108.800 0.039 0.000 2.634 8 G HA2 0.492 4.402 3.960 -0.084 0.000 0.255 8 G HA3 0.492 4.402 3.960 -0.084 0.000 0.255 8 G C 0.289 175.202 174.900 0.022 0.000 1.205 8 G CA -0.473 44.640 45.100 0.022 0.000 0.884 8 G HN 1.204 nan 8.290 nan 0.000 0.549 9 A N -0.042 122.781 122.820 0.005 0.000 2.547 9 A HA 0.425 4.695 4.320 -0.084 0.000 0.233 9 A C 0.449 178.032 177.584 -0.002 0.000 1.067 9 A CA 0.475 52.513 52.037 0.001 0.000 0.763 9 A CB 0.153 19.138 19.000 -0.026 0.000 1.007 9 A HN 0.647 nan 8.150 nan 0.000 0.506 10 E N -0.406 119.799 120.200 0.009 0.000 2.340 10 E HA 0.487 4.786 4.350 -0.084 0.000 0.273 10 E C -1.801 174.806 176.600 0.012 0.000 0.891 10 E CA -0.835 55.570 56.400 0.008 0.000 0.757 10 E CB 2.118 31.829 29.700 0.018 0.000 1.231 10 E HN 0.460 nan 8.360 nan 0.000 0.439 11 L N 1.659 122.889 121.223 0.012 0.000 2.356 11 L HA 0.766 5.056 4.340 -0.084 0.000 0.277 11 L C -1.490 175.410 176.870 0.051 0.000 0.996 11 L CA -0.305 54.556 54.840 0.034 0.000 0.822 11 L CB 1.439 43.518 42.059 0.034 0.000 1.256 11 L HN 0.669 nan 8.230 nan 0.000 0.413 12 A N 5.061 127.920 122.820 0.066 0.000 2.498 12 A HA 0.851 5.120 4.320 -0.084 0.000 0.298 12 A C -0.871 176.756 177.584 0.072 0.000 1.075 12 A CA -0.861 51.209 52.037 0.054 0.000 0.714 12 A CB 1.430 20.450 19.000 0.032 0.000 1.299 12 A HN 0.710 nan 8.150 nan 0.000 0.407 13 R N 0.881 121.415 120.500 0.057 0.000 2.500 13 R HA 0.454 4.743 4.340 -0.084 0.000 0.277 13 R C -2.596 173.730 176.300 0.044 0.000 1.026 13 R CA -1.682 54.453 56.100 0.058 0.000 1.058 13 R CB 0.329 30.657 30.300 0.046 0.000 1.078 13 R HN 0.400 nan 8.270 nan 0.000 0.509 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.647 177.958 177.300 0.019 0.000 1.187 14 P CA 1.168 64.288 63.100 0.034 0.000 0.766 14 P CB 0.493 32.212 31.700 0.031 0.000 0.820 15 G N 0.950 109.757 108.800 0.012 0.000 2.253 15 G HA2 -0.227 3.682 3.960 -0.084 0.000 0.251 15 G HA3 -0.227 3.682 3.960 -0.084 0.000 0.251 15 G C 0.603 175.501 174.900 -0.004 0.000 0.998 15 G CA 0.231 45.332 45.100 0.002 0.000 0.621 15 G HN 0.846 nan 8.290 nan 0.000 0.524 16 A N -0.437 122.383 122.820 0.001 0.000 2.336 16 A HA 0.879 5.148 4.320 -0.084 0.000 0.278 16 A C 0.784 178.357 177.584 -0.017 0.000 1.371 16 A CA 1.092 53.125 52.037 -0.006 0.000 0.842 16 A CB 0.759 19.760 19.000 0.002 0.000 1.363 16 A HN 1.765 nan 8.150 nan 0.000 0.517 17 S N -2.483 113.202 115.700 -0.026 0.000 2.588 17 S HA 0.664 5.084 4.470 -0.084 0.000 0.275 17 S C -1.135 173.437 174.600 -0.047 0.000 1.130 17 S CA 0.090 58.263 58.200 -0.044 0.000 0.855 17 S CB 1.361 64.529 63.200 -0.054 0.000 1.116 17 S HN 1.940 nan 8.310 nan 0.000 0.472 18 V N 0.751 120.623 119.914 -0.070 0.000 2.971 18 V HA 0.768 4.837 4.120 -0.084 0.000 0.309 18 V C -1.134 174.900 176.094 -0.100 0.000 1.130 18 V CA -0.931 61.327 62.300 -0.070 0.000 0.964 18 V CB 1.730 33.516 31.823 -0.062 0.000 1.029 18 V HN 0.950 nan 8.190 nan 0.000 0.427 19 K N 4.265 124.622 120.400 -0.072 0.000 2.502 19 K HA 0.758 5.027 4.320 -0.084 0.000 0.254 19 K C -0.691 175.910 176.600 0.002 0.000 0.947 19 K CA -0.701 55.547 56.287 -0.066 0.000 0.834 19 K CB 1.761 34.221 32.500 -0.067 0.000 1.112 19 K HN 1.016 nan 8.250 nan 0.000 0.427 20 M N 0.890 120.487 119.600 -0.006 0.000 2.644 20 M HA 0.567 4.997 4.480 -0.084 0.000 0.316 20 M C -0.478 175.950 176.300 0.215 0.000 1.200 20 M CA -0.668 54.685 55.300 0.088 0.000 0.944 20 M CB 1.880 34.518 32.600 0.064 0.000 1.691 20 M HN 0.482 nan 8.290 nan 0.000 0.471 21 S N 0.410 116.248 115.700 0.230 0.000 2.677 21 S HA 0.806 5.226 4.470 -0.084 0.000 0.304 21 S C -1.075 173.621 174.600 0.160 0.000 1.108 21 S CA -0.783 57.495 58.200 0.129 0.000 0.944 21 S CB 1.955 65.145 63.200 -0.017 0.000 1.127 21 S HN 1.044 nan 8.310 nan 0.000 0.511 22 c N 1.652 120.266 118.600 0.023 0.000 2.789 22 c HA 0.600 5.120 4.570 -0.084 0.000 0.367 22 c C -0.783 173.267 174.090 -0.065 0.000 1.062 22 c CA -0.506 55.826 56.329 0.005 0.000 1.297 22 c CB -0.172 42.312 42.510 -0.043 0.000 1.794 22 c HN 1.066 nan 8.230 nan 0.000 0.474 23 K N 4.441 124.799 120.400 -0.070 0.000 2.262 23 K HA 0.703 4.972 4.320 -0.084 0.000 0.282 23 K C 0.146 176.704 176.600 -0.069 0.000 1.066 23 K CA -0.002 56.216 56.287 -0.116 0.000 0.901 23 K CB 1.040 33.478 32.500 -0.103 0.000 1.089 23 K HN 0.852 nan 8.250 nan 0.000 0.476 24 A N 2.856 125.618 122.820 -0.097 0.000 2.295 24 A HA 0.658 4.928 4.320 -0.084 0.000 0.318 24 A C -0.789 176.721 177.584 -0.124 0.000 1.134 24 A CA -0.455 51.580 52.037 -0.004 0.000 0.827 24 A CB 0.889 20.013 19.000 0.206 0.000 1.136 24 A HN 0.833 nan 8.150 nan 0.000 0.493 25 S N -0.954 114.706 115.700 -0.065 0.000 2.587 25 S HA 0.678 5.098 4.470 -0.084 0.000 0.269 25 S C 0.269 174.857 174.600 -0.020 0.000 1.154 25 S CA 0.141 58.280 58.200 -0.100 0.000 0.824 25 S CB 0.956 64.114 63.200 -0.070 0.000 1.118 25 S HN 2.625 nan 8.310 nan 0.000 0.462 26 G N -0.052 108.729 108.800 -0.031 0.000 2.175 26 G HA2 -0.071 3.838 3.960 -0.084 0.000 0.244 26 G HA3 -0.071 3.838 3.960 -0.084 0.000 0.244 26 G C -0.287 174.692 174.900 0.131 0.000 0.982 26 G CA 0.965 46.079 45.100 0.023 0.000 0.641 26 G HN 2.209 nan 8.290 nan 0.000 0.527 27 Y N -2.374 117.926 120.300 0.000 0.000 2.713 27 Y HA 0.664 5.163 4.550 -0.084 0.000 0.335 27 Y C -0.069 175.920 175.900 0.148 0.000 1.222 27 Y CA -0.868 57.270 58.100 0.064 0.000 1.061 27 Y CB 0.229 38.710 38.460 0.035 0.000 1.314 27 Y HN 0.193 nan 8.280 nan 0.000 0.453 28 T N 3.611 118.334 114.554 0.281 0.000 2.775 28 T HA 0.049 4.349 4.350 -0.084 0.000 0.281 28 T C 0.603 175.393 174.700 0.150 0.000 0.908 28 T CA 0.018 62.211 62.100 0.154 0.000 1.123 28 T CB -0.308 68.661 68.868 0.167 0.000 0.879 28 T HN 0.624 nan 8.240 nan 0.000 0.547 29 F N 3.957 123.753 119.950 -0.257 0.000 2.115 29 F HA -0.222 4.254 4.527 -0.084 0.000 0.300 29 F C 2.553 178.401 175.800 0.079 0.000 1.092 29 F CA 2.175 60.050 58.000 -0.207 0.000 1.245 29 F CB -0.633 38.243 39.000 -0.206 0.000 0.995 29 F HN 0.611 nan 8.300 nan 0.000 0.481 30 T N -2.427 112.116 114.554 -0.018 0.000 3.085 30 T HA -0.059 4.240 4.350 -0.084 0.000 0.263 30 T C 2.016 176.645 174.700 -0.119 0.000 1.127 30 T CA 0.714 62.752 62.100 -0.104 0.000 1.103 30 T CB -0.494 68.376 68.868 0.004 0.000 0.921 30 T HN 0.368 nan 8.240 nan 0.000 0.510 31 R N -0.290 120.137 120.500 -0.122 0.000 2.275 31 R HA 0.172 4.461 4.340 -0.084 0.000 0.199 31 R C -0.665 175.234 176.300 -0.667 0.000 0.989 31 R CA 0.400 56.260 56.100 -0.399 0.000 1.016 31 R CB 0.168 30.152 30.300 -0.526 0.000 0.918 31 R HN 0.488 nan 8.270 nan 0.000 0.473 32 Y N -0.649 119.683 120.300 0.053 0.000 2.477 32 Y HA 0.200 4.699 4.550 -0.084 0.000 0.347 32 Y C 0.103 176.032 175.900 0.048 0.000 0.981 32 Y CA -1.231 56.898 58.100 0.048 0.000 1.033 32 Y CB 1.837 40.318 38.460 0.034 0.000 1.245 32 Y HN -0.090 nan 8.280 nan 0.000 0.455 33 T N -0.409 114.306 114.554 0.268 0.000 2.898 33 T HA 0.399 4.698 4.350 -0.084 0.000 0.301 33 T C -0.304 174.589 174.700 0.323 0.000 1.049 33 T CA -0.573 61.690 62.100 0.271 0.000 1.095 33 T CB 0.862 69.906 68.868 0.293 0.000 0.976 33 T HN 0.544 nan 8.240 nan 0.000 0.539 34 M N 2.571 122.328 119.600 0.262 0.000 2.227 34 M HA 0.376 4.806 4.480 -0.084 0.000 0.335 34 M C -0.902 175.527 176.300 0.215 0.000 1.053 34 M CA -0.395 55.029 55.300 0.207 0.000 0.973 34 M CB 1.089 33.763 32.600 0.124 0.000 1.623 34 M HN 0.775 nan 8.290 nan 0.000 0.434 35 H N 2.400 121.434 119.070 -0.059 0.000 2.616 35 H HA 0.455 4.961 4.556 -0.084 0.000 0.353 35 H C -1.539 173.629 175.328 -0.267 0.000 1.170 35 H CA -0.574 55.468 56.048 -0.010 0.000 1.212 35 H CB 1.409 31.242 29.762 0.119 0.000 1.653 35 H HN 0.678 nan 8.280 nan 0.000 0.537 36 W N 1.014 122.298 121.300 -0.027 0.000 2.702 36 W HA 0.472 5.082 4.660 -0.084 0.000 0.331 36 W C -0.986 175.514 176.519 -0.031 0.000 1.049 36 W CA -0.457 56.872 57.345 -0.026 0.000 1.230 36 W CB 1.657 31.075 29.460 -0.070 0.000 1.408 36 W HN 0.157 nan 8.180 nan 0.000 0.492 37 V N 2.882 122.994 119.914 0.329 0.000 2.735 37 V HA 0.477 4.547 4.120 -0.084 0.000 0.310 37 V C -0.505 175.798 176.094 0.348 0.000 1.061 37 V CA -1.547 60.954 62.300 0.335 0.000 0.913 37 V CB 1.883 33.976 31.823 0.450 0.000 1.005 37 V HN 0.427 nan 8.190 nan 0.000 0.428 38 K N 3.253 123.767 120.400 0.190 0.000 2.221 38 K HA 0.663 4.933 4.320 -0.084 0.000 0.258 38 K C -0.919 175.717 176.600 0.059 0.000 0.944 38 K CA -0.581 55.693 56.287 -0.023 0.000 0.823 38 K CB 1.700 34.187 32.500 -0.023 0.000 1.113 38 K HN 0.771 nan 8.250 nan 0.000 0.431 39 Q N 4.611 124.380 119.800 -0.051 0.000 2.337 39 Q HA 0.244 4.534 4.340 -0.084 0.000 0.260 39 Q C -1.204 174.784 176.000 -0.020 0.000 0.982 39 Q CA -0.703 55.135 55.803 0.060 0.000 0.734 39 Q CB 1.136 30.002 28.738 0.212 0.000 1.272 39 Q HN 0.586 nan 8.270 nan 0.000 0.461 40 R N 3.193 123.703 120.500 0.017 0.000 2.641 40 R HA 0.284 4.574 4.340 -0.084 0.000 0.269 40 R C -2.294 174.029 176.300 0.039 0.000 1.074 40 R CA -1.651 54.462 56.100 0.022 0.000 1.133 40 R CB -0.035 30.298 30.300 0.056 0.000 1.029 40 R HN 0.444 nan 8.270 nan 0.000 0.488 41 P HA -0.101 nan 4.420 nan 0.000 0.260 41 P C 0.484 177.818 177.300 0.057 0.000 1.172 41 P CA 1.227 64.359 63.100 0.053 0.000 0.760 41 P CB 0.313 32.053 31.700 0.067 0.000 0.773 42 G N 1.415 110.248 108.800 0.055 0.000 2.186 42 G HA2 -0.255 3.655 3.960 -0.084 0.000 0.266 42 G HA3 -0.255 3.655 3.960 -0.084 0.000 0.266 42 G C 0.318 175.249 174.900 0.051 0.000 0.982 42 G CA 0.052 45.183 45.100 0.051 0.000 0.670 42 G HN 0.514 nan 8.290 nan 0.000 0.533 43 Q N -0.354 119.481 119.800 0.058 0.000 2.364 43 Q HA 0.666 4.955 4.340 -0.084 0.000 0.204 43 Q C 1.052 177.094 176.000 0.070 0.000 1.002 43 Q CA 0.042 55.884 55.803 0.064 0.000 1.012 43 Q CB 0.661 29.442 28.738 0.072 0.000 1.188 43 Q HN 0.392 nan 8.270 nan 0.000 0.522 44 G N -0.383 108.465 108.800 0.080 0.000 2.543 44 G HA2 0.574 4.483 3.960 -0.084 0.000 0.267 44 G HA3 0.574 4.483 3.960 -0.084 0.000 0.267 44 G C -0.604 174.368 174.900 0.120 0.000 1.406 44 G CA -0.648 44.504 45.100 0.086 0.000 1.048 44 G HN 0.309 nan 8.290 nan 0.000 0.548 45 L N -0.307 120.998 121.223 0.137 0.000 2.325 45 L HA 0.573 4.862 4.340 -0.084 0.000 0.279 45 L C -0.050 176.958 176.870 0.230 0.000 1.054 45 L CA -0.449 54.510 54.840 0.198 0.000 0.804 45 L CB 1.682 43.867 42.059 0.209 0.000 1.200 45 L HN 0.576 nan 8.230 nan 0.000 0.436 46 E N 1.316 121.679 120.200 0.271 0.000 2.256 46 E HA 0.210 4.510 4.350 -0.084 0.000 0.268 46 E C -1.814 174.988 176.600 0.337 0.000 0.877 46 E CA -0.742 55.846 56.400 0.314 0.000 0.757 46 E CB 1.623 31.522 29.700 0.333 0.000 1.183 46 E HN 0.456 nan 8.360 nan 0.000 0.418 47 W N 6.690 128.098 121.300 0.180 0.000 2.322 47 W HA 0.322 4.931 4.660 -0.084 0.000 0.307 47 W C -0.117 176.444 176.519 0.069 0.000 1.220 47 W CA -0.282 57.153 57.345 0.149 0.000 1.210 47 W CB 0.541 30.108 29.460 0.178 0.000 1.223 47 W HN 0.679 nan 8.180 nan 0.000 0.511 48 I N 4.413 124.684 120.570 -0.499 0.000 2.556 48 I HA 0.315 4.434 4.170 -0.084 0.000 0.251 48 I C 1.464 177.118 176.117 -0.772 0.000 1.105 48 I CA 1.071 61.948 61.300 -0.705 0.000 1.436 48 I CB -0.406 37.240 38.000 -0.590 0.000 1.139 48 I HN 0.585 nan 8.210 nan 0.000 0.438 49 G N -0.607 107.425 108.800 -1.279 0.000 2.333 49 G HA2 0.278 4.187 3.960 -0.084 0.000 0.288 49 G HA3 0.278 4.187 3.960 -0.084 0.000 0.288 49 G C -1.984 172.431 174.900 -0.808 0.000 1.286 49 G CA -0.258 43.998 45.100 -1.405 0.000 0.865 49 G HN 0.180 nan 8.290 nan 0.000 0.506 50 Y N -1.572 118.279 120.300 -0.748 0.000 2.670 50 Y HA 0.865 5.364 4.550 -0.084 0.000 0.334 50 Y C -1.303 174.384 175.900 -0.355 0.000 1.185 50 Y CA -1.502 56.268 58.100 -0.549 0.000 1.053 50 Y CB 1.670 39.523 38.460 -1.011 0.000 1.298 50 Y HN 0.959 nan 8.280 nan 0.000 0.459 51 I N 2.352 122.894 120.570 -0.046 0.000 2.686 51 I HA 0.427 4.546 4.170 -0.084 0.000 0.295 51 I C -1.682 174.532 176.117 0.162 0.000 1.114 51 I CA -0.883 60.388 61.300 -0.048 0.000 1.038 51 I CB 1.980 39.980 38.000 0.001 0.000 1.238 51 I HN 0.841 nan 8.210 nan 0.000 0.420 52 N N 8.019 126.819 118.700 0.167 0.000 2.462 52 N HA 0.392 5.082 4.740 -0.084 0.000 0.242 52 N C -2.202 173.347 175.510 0.065 0.000 1.010 52 N CA -2.317 50.829 53.050 0.160 0.000 0.939 52 N CB 1.663 40.270 38.487 0.200 0.000 1.127 52 N HN 0.324 nan 8.380 nan 0.000 0.509 53 P HA -0.102 nan 4.420 nan 0.000 0.223 53 P C 1.318 178.618 177.300 0.001 0.000 1.144 53 P CA 0.740 63.799 63.100 -0.068 0.000 0.783 53 P CB 0.437 31.879 31.700 -0.429 0.000 0.771 54 S N -0.370 115.328 115.700 -0.003 0.000 2.354 54 S HA -0.123 4.297 4.470 -0.084 0.000 0.219 54 S C 1.584 176.208 174.600 0.040 0.000 1.035 54 S CA 1.273 59.480 58.200 0.012 0.000 1.037 54 S CB -0.241 62.955 63.200 -0.005 0.000 0.956 54 S HN 0.096 nan 8.310 nan 0.000 0.428 55 R N -1.085 119.448 120.500 0.055 0.000 2.549 55 R HA 0.281 4.570 4.340 -0.084 0.000 0.344 55 R C 0.967 177.313 176.300 0.077 0.000 0.979 55 R CA 0.533 56.671 56.100 0.064 0.000 1.140 55 R CB 0.927 31.264 30.300 0.061 0.000 1.377 55 R HN 0.522 nan 8.270 nan 0.000 0.541 56 G N 1.340 110.190 108.800 0.084 0.000 2.141 56 G HA2 -0.354 3.555 3.960 -0.084 0.000 0.242 56 G HA3 -0.354 3.555 3.960 -0.084 0.000 0.242 56 G C -0.148 174.784 174.900 0.053 0.000 0.982 56 G CA 0.003 45.143 45.100 0.068 0.000 0.662 56 G HN 0.451 nan 8.290 nan 0.000 0.527 57 Y N 2.576 122.857 120.300 -0.032 0.000 2.620 57 Y HA 0.411 4.910 4.550 -0.084 0.000 0.330 57 Y C 0.990 176.779 175.900 -0.185 0.000 1.186 57 Y CA 1.109 59.167 58.100 -0.070 0.000 1.467 57 Y CB 0.675 39.113 38.460 -0.036 0.000 1.262 57 Y HN 0.509 nan 8.280 nan 0.000 0.550 58 T N 3.665 117.725 114.554 -0.824 0.000 2.906 58 T HA 0.518 4.818 4.350 -0.084 0.000 0.295 58 T C -1.111 172.959 174.700 -1.049 0.000 1.061 58 T CA -1.161 60.437 62.100 -0.837 0.000 1.000 58 T CB 1.728 70.273 68.868 -0.537 0.000 1.103 58 T HN 0.780 nan 8.240 nan 0.000 0.486 59 N N 0.250 118.286 118.700 -1.107 0.000 2.277 59 N HA 0.525 5.215 4.740 -0.084 0.000 0.286 59 N C -1.946 173.121 175.510 -0.739 0.000 1.140 59 N CA -0.631 52.038 53.050 -0.636 0.000 0.799 59 N CB 2.402 40.718 38.487 -0.285 0.000 1.596 59 N HN 0.611 nan 8.380 nan 0.000 0.473 60 Y N 0.086 120.300 120.300 -0.144 0.000 2.576 60 Y HA 0.291 4.790 4.550 -0.084 0.000 0.346 60 Y C 0.230 176.163 175.900 0.056 0.000 1.018 60 Y CA -1.008 57.002 58.100 -0.149 0.000 1.050 60 Y CB 1.113 39.513 38.460 -0.100 0.000 1.280 60 Y HN 0.472 nan 8.280 nan 0.000 0.474 61 N N 1.678 120.523 118.700 0.243 0.000 2.497 61 N HA -0.045 4.644 4.740 -0.084 0.000 0.268 61 N C 0.888 176.602 175.510 0.340 0.000 1.171 61 N CA 0.193 53.501 53.050 0.430 0.000 0.948 61 N CB 1.471 40.285 38.487 0.544 0.000 1.069 61 N HN 0.799 nan 8.380 nan 0.000 0.460 62 Q N 3.731 123.684 119.800 0.255 0.000 2.173 62 Q HA -0.230 4.060 4.340 -0.084 0.000 0.208 62 Q C 1.444 177.490 176.000 0.076 0.000 0.989 62 Q CA 1.951 57.841 55.803 0.146 0.000 0.872 62 Q CB -0.109 28.697 28.738 0.113 0.000 0.909 62 Q HN 0.761 nan 8.270 nan 0.000 0.420 63 K N -1.425 119.013 120.400 0.063 0.000 2.362 63 K HA -0.104 4.166 4.320 -0.084 0.000 0.200 63 K C 0.434 176.805 176.600 -0.382 0.000 1.046 63 K CA 0.950 57.140 56.287 -0.162 0.000 0.952 63 K CB -0.004 32.360 32.500 -0.227 0.000 0.753 63 K HN 0.279 nan 8.250 nan 0.000 0.466 64 F N 0.895 120.869 119.950 0.040 0.000 2.678 64 F HA 0.230 4.707 4.527 -0.084 0.000 0.305 64 F C 0.330 176.051 175.800 -0.131 0.000 1.090 64 F CA -0.514 57.482 58.000 -0.007 0.000 1.272 64 F CB 0.449 39.475 39.000 0.044 0.000 1.060 64 F HN -0.211 nan 8.300 nan 0.000 0.576 65 K N 1.552 121.935 120.400 -0.027 0.000 2.484 65 K HA -0.075 4.195 4.320 -0.084 0.000 0.280 65 K C 0.324 176.794 176.600 -0.217 0.000 1.013 65 K CA 0.776 56.939 56.287 -0.206 0.000 1.029 65 K CB 0.147 32.588 32.500 -0.098 0.000 0.902 65 K HN 0.221 nan 8.250 nan 0.000 0.481 66 D N 1.290 121.497 120.400 -0.321 0.000 2.705 66 D HA -0.217 4.372 4.640 -0.084 0.000 0.187 66 D C 0.829 177.028 176.300 -0.169 0.000 1.015 66 D CA 1.836 55.702 54.000 -0.223 0.000 1.030 66 D CB -0.467 40.245 40.800 -0.147 0.000 1.100 66 D HN 0.645 nan 8.370 nan 0.000 0.439 67 K N 1.259 121.576 120.400 -0.138 0.000 2.168 67 K HA 0.297 4.567 4.320 -0.084 0.000 0.201 67 K C 0.415 176.972 176.600 -0.073 0.000 1.049 67 K CA 1.370 57.620 56.287 -0.063 0.000 0.974 67 K CB 0.323 32.831 32.500 0.014 0.000 0.792 67 K HN 0.185 nan 8.250 nan 0.000 0.463 68 A N 0.145 122.910 122.820 -0.093 0.000 2.337 68 A HA 0.648 4.917 4.320 -0.084 0.000 0.329 68 A C -1.082 176.377 177.584 -0.209 0.000 1.146 68 A CA -0.589 51.373 52.037 -0.125 0.000 0.800 68 A CB 1.337 20.315 19.000 -0.037 0.000 1.220 68 A HN 0.221 nan 8.150 nan 0.000 0.472 69 T N 2.963 117.428 114.554 -0.149 0.000 2.890 69 T HA 0.495 4.795 4.350 -0.084 0.000 0.295 69 T C -0.560 174.113 174.700 -0.044 0.000 0.993 69 T CA -0.190 61.864 62.100 -0.077 0.000 0.979 69 T CB 0.510 69.309 68.868 -0.115 0.000 0.967 69 T HN 0.480 nan 8.240 nan 0.000 0.441 70 L N 3.759 125.027 121.223 0.076 0.000 2.307 70 L HA 0.801 5.090 4.340 -0.084 0.000 0.282 70 L C 0.695 177.594 176.870 0.048 0.000 1.051 70 L CA -0.703 54.126 54.840 -0.019 0.000 0.804 70 L CB 1.418 43.437 42.059 -0.066 0.000 1.197 70 L HN 0.778 nan 8.230 nan 0.000 0.431 71 T N -1.500 113.124 114.554 0.117 0.000 2.843 71 T HA 0.756 5.055 4.350 -0.084 0.000 0.302 71 T C -0.443 174.439 174.700 0.302 0.000 1.232 71 T CA -0.669 61.529 62.100 0.164 0.000 1.009 71 T CB 2.218 71.158 68.868 0.120 0.000 1.254 71 T HN 0.688 nan 8.240 nan 0.000 0.504 72 T N -1.626 113.110 114.554 0.303 0.000 2.864 72 T HA 0.680 4.980 4.350 -0.084 0.000 0.299 72 T C -1.868 173.043 174.700 0.352 0.000 1.166 72 T CA -0.699 61.637 62.100 0.394 0.000 1.007 72 T CB 2.241 71.365 68.868 0.426 0.000 1.219 72 T HN 0.784 nan 8.240 nan 0.000 0.506 73 D N 0.191 120.787 120.400 0.327 0.000 2.389 73 D HA 0.318 4.907 4.640 -0.084 0.000 0.256 73 D C 0.856 177.224 176.300 0.113 0.000 1.239 73 D CA -0.554 53.575 54.000 0.215 0.000 0.925 73 D CB 1.408 42.355 40.800 0.246 0.000 1.145 73 D HN 0.633 nan 8.370 nan 0.000 0.542 74 K N 0.645 121.153 120.400 0.180 0.000 2.034 74 K HA -0.195 4.074 4.320 -0.084 0.000 0.214 74 K C 1.969 178.572 176.600 0.006 0.000 1.051 74 K CA 1.957 58.345 56.287 0.169 0.000 0.931 74 K CB -0.162 32.441 32.500 0.172 0.000 0.715 74 K HN 0.432 nan 8.250 nan 0.000 0.446 75 S N 0.815 116.521 115.700 0.011 0.000 2.420 75 S HA -0.156 4.264 4.470 -0.084 0.000 0.237 75 S C 1.870 176.426 174.600 -0.073 0.000 1.023 75 S CA 1.680 59.868 58.200 -0.020 0.000 0.991 75 S CB -0.355 62.845 63.200 0.000 0.000 0.792 75 S HN 0.356 nan 8.310 nan 0.000 0.488 76 S N -0.757 114.876 115.700 -0.113 0.000 2.559 76 S HA 0.398 4.817 4.470 -0.084 0.000 0.226 76 S C 0.483 174.876 174.600 -0.346 0.000 1.000 76 S CA 0.154 58.258 58.200 -0.160 0.000 0.948 76 S CB -0.181 62.973 63.200 -0.077 0.000 0.870 76 S HN 0.408 nan 8.310 nan 0.000 0.497 77 S N 1.712 117.058 115.700 -0.590 0.000 3.631 77 S HA -0.126 4.294 4.470 -0.084 0.000 0.366 77 S C 0.222 174.085 174.600 -1.229 0.000 0.993 77 S CA 1.007 58.384 58.200 -1.371 0.000 1.167 77 S CB -2.336 60.360 63.200 -0.839 0.000 0.909 77 S HN 1.204 nan 8.310 nan 0.000 0.478 78 T N -1.984 112.104 114.554 -0.777 0.000 2.861 78 T HA 0.816 5.116 4.350 -0.084 0.000 0.287 78 T C -0.364 174.211 174.700 -0.210 0.000 1.003 78 T CA -0.182 61.651 62.100 -0.444 0.000 0.977 78 T CB 2.168 70.761 68.868 -0.459 0.000 0.996 78 T HN 0.696 nan 8.240 nan 0.000 0.448 79 A N 2.765 125.565 122.820 -0.033 0.000 2.312 79 A HA 0.820 5.090 4.320 -0.084 0.000 0.328 79 A C -1.389 176.221 177.584 0.043 0.000 1.158 79 A CA -0.851 51.317 52.037 0.218 0.000 0.821 79 A CB 0.588 19.847 19.000 0.432 0.000 1.170 79 A HN 0.853 nan 8.150 nan 0.000 0.490 80 Y N -0.185 120.304 120.300 0.314 0.000 2.545 80 Y HA 0.664 5.164 4.550 -0.084 0.000 0.348 80 Y C -0.070 175.716 175.900 -0.189 0.000 1.002 80 Y CA -0.621 57.550 58.100 0.118 0.000 1.039 80 Y CB 2.465 40.944 38.460 0.032 0.000 1.271 80 Y HN 0.719 nan 8.280 nan 0.000 0.467 81 M N 3.101 122.484 119.600 -0.361 0.000 2.213 81 M HA 0.391 4.821 4.480 -0.084 0.000 0.286 81 M C -1.773 174.269 176.300 -0.431 0.000 1.008 81 M CA -0.459 54.402 55.300 -0.732 0.000 0.937 81 M CB 1.746 33.321 32.600 -1.709 0.000 1.600 81 M HN 0.806 nan 8.290 nan 0.000 0.450 82 Q N 4.824 124.444 119.800 -0.300 0.000 2.293 82 Q HA 0.639 4.929 4.340 -0.084 0.000 0.261 82 Q C -2.033 173.830 176.000 -0.228 0.000 0.960 82 Q CA -0.647 55.024 55.803 -0.220 0.000 0.882 82 Q CB 1.569 30.215 28.738 -0.155 0.000 1.275 82 Q HN 0.840 nan 8.270 nan 0.000 0.445 83 L N 3.290 124.386 121.223 -0.211 0.000 2.325 83 L HA 0.489 4.779 4.340 -0.084 0.000 0.281 83 L C -0.270 176.535 176.870 -0.108 0.000 1.004 83 L CA -0.571 54.166 54.840 -0.172 0.000 0.823 83 L CB 1.836 43.761 42.059 -0.222 0.000 1.236 83 L HN 0.749 nan 8.230 nan 0.000 0.415 84 S N 0.269 115.919 115.700 -0.084 0.000 2.747 84 S HA 0.502 4.922 4.470 -0.084 0.000 0.300 84 S C 0.359 174.934 174.600 -0.041 0.000 1.121 84 S CA -0.624 57.537 58.200 -0.064 0.000 0.995 84 S CB 1.675 64.832 63.200 -0.072 0.000 1.113 84 S HN 0.570 nan 8.310 nan 0.000 0.547 85 S N 0.082 115.762 115.700 -0.034 0.000 3.491 85 S HA -0.128 4.291 4.470 -0.084 0.000 0.371 85 S C 0.264 174.860 174.600 -0.007 0.000 0.980 85 S CA 0.268 58.455 58.200 -0.022 0.000 1.204 85 S CB -2.034 61.149 63.200 -0.028 0.000 0.915 85 S HN 0.613 nan 8.310 nan 0.000 0.482 86 L N 1.235 122.458 121.223 -0.000 0.000 2.514 86 L HA 0.246 4.535 4.340 -0.084 0.000 0.280 86 L C 1.214 178.102 176.870 0.031 0.000 1.223 86 L CA 0.733 55.586 54.840 0.021 0.000 0.864 86 L CB 0.229 42.302 42.059 0.024 0.000 1.118 86 L HN 0.597 nan 8.230 nan 0.000 0.494 87 T N -2.688 111.895 114.554 0.048 0.000 2.778 87 T HA 0.244 4.543 4.350 -0.084 0.000 0.293 87 T C 0.798 175.541 174.700 0.071 0.000 1.144 87 T CA -0.131 61.998 62.100 0.048 0.000 1.010 87 T CB 1.429 70.318 68.868 0.036 0.000 1.325 87 T HN 0.536 nan 8.240 nan 0.000 0.515 88 S N -0.352 115.389 115.700 0.068 0.000 2.474 88 S HA -0.064 4.356 4.470 -0.084 0.000 0.235 88 S C 1.344 175.998 174.600 0.091 0.000 0.997 88 S CA 0.558 58.808 58.200 0.084 0.000 0.949 88 S CB -0.591 62.653 63.200 0.073 0.000 0.766 88 S HN 0.679 nan 8.310 nan 0.000 0.517 89 E N 1.612 121.861 120.200 0.082 0.000 2.347 89 E HA -0.045 4.255 4.350 -0.084 0.000 0.196 89 E C 0.780 177.461 176.600 0.135 0.000 1.008 89 E CA 0.661 57.115 56.400 0.089 0.000 0.852 89 E CB -0.248 29.490 29.700 0.062 0.000 0.783 89 E HN 0.663 nan 8.360 nan 0.000 0.505 90 D N 0.317 120.811 120.400 0.157 0.000 2.349 90 D HA 0.015 4.605 4.640 -0.084 0.000 0.215 90 D C 0.059 176.526 176.300 0.279 0.000 1.016 90 D CA 0.163 54.313 54.000 0.249 0.000 0.870 90 D CB 0.265 41.187 40.800 0.203 0.000 0.917 90 D HN -0.124 nan 8.370 nan 0.000 0.524 91 S N 0.796 116.607 115.700 0.185 0.000 2.498 91 S HA 0.457 4.877 4.470 -0.084 0.000 0.281 91 S C 0.355 175.021 174.600 0.109 0.000 1.265 91 S CA -0.242 58.056 58.200 0.163 0.000 1.071 91 S CB 1.073 64.353 63.200 0.133 0.000 0.894 91 S HN 0.374 nan 8.310 nan 0.000 0.491 92 A N 3.132 125.993 122.820 0.068 0.000 2.361 92 A HA 0.564 4.834 4.320 -0.084 0.000 0.297 92 A C -1.450 176.010 177.584 -0.206 0.000 1.036 92 A CA -0.741 51.226 52.037 -0.117 0.000 0.589 92 A CB 0.416 19.250 19.000 -0.275 0.000 1.418 92 A HN 0.522 nan 8.150 nan 0.000 0.539 93 V N 0.728 120.458 119.914 -0.306 0.000 2.439 93 V HA 0.533 4.603 4.120 -0.084 0.000 0.282 93 V C -1.226 174.542 176.094 -0.543 0.000 1.039 93 V CA -0.039 62.068 62.300 -0.321 0.000 0.913 93 V CB 0.841 32.476 31.823 -0.313 0.000 0.983 93 V HN 0.647 nan 8.190 nan 0.000 0.460 94 Y N 4.090 124.284 120.300 -0.176 0.000 2.341 94 Y HA 0.615 5.114 4.550 -0.084 0.000 0.338 94 Y C -0.383 175.478 175.900 -0.066 0.000 0.965 94 Y CA -0.591 57.502 58.100 -0.011 0.000 1.108 94 Y CB 1.422 39.980 38.460 0.164 0.000 1.180 94 Y HN 0.532 nan 8.280 nan 0.000 0.458 95 Y N 1.709 122.225 120.300 0.361 0.000 2.487 95 Y HA 0.594 5.094 4.550 -0.084 0.000 0.337 95 Y C 0.165 176.006 175.900 -0.098 0.000 1.076 95 Y CA -1.242 56.985 58.100 0.211 0.000 1.115 95 Y CB 1.374 40.065 38.460 0.384 0.000 1.235 95 Y HN 0.679 nan 8.280 nan 0.000 0.468 96 c N 0.621 119.071 118.600 -0.250 0.000 2.456 96 c HA 1.024 5.543 4.570 -0.084 0.000 0.325 96 c C -0.300 173.501 174.090 -0.481 0.000 1.217 96 c CA -0.838 54.971 56.329 -0.866 0.000 1.687 96 c CB 0.287 42.052 42.510 -1.241 0.000 2.270 96 c HN 1.037 nan 8.230 nan 0.000 0.499 97 A N 2.835 125.332 122.820 -0.538 0.000 2.547 97 A HA 0.795 5.065 4.320 -0.084 0.000 0.297 97 A C -0.741 176.652 177.584 -0.319 0.000 1.056 97 A CA -0.599 51.106 52.037 -0.553 0.000 0.688 97 A CB 1.100 19.342 19.000 -1.264 0.000 1.282 97 A HN 1.081 nan 8.150 nan 0.000 0.400 98 R N 1.254 121.610 120.500 -0.241 0.000 2.340 98 R HA 0.368 4.657 4.340 -0.084 0.000 0.300 98 R C -1.430 174.774 176.300 -0.160 0.000 1.069 98 R CA -0.205 55.806 56.100 -0.150 0.000 0.984 98 R CB 0.414 30.541 30.300 -0.288 0.000 1.003 98 R HN 0.745 nan 8.270 nan 0.000 0.459 99 Y N 4.778 124.972 120.300 -0.176 0.000 2.367 99 Y HA 0.165 4.665 4.550 -0.084 0.000 0.342 99 Y C -1.441 174.413 175.900 -0.076 0.000 0.979 99 Y CA -0.709 57.250 58.100 -0.234 0.000 1.161 99 Y CB 0.633 38.893 38.460 -0.334 0.000 1.155 99 Y HN 0.568 nan 8.280 nan 0.000 0.503 100 Y N 6.655 126.511 120.300 -0.740 0.000 2.595 100 Y HA 0.236 4.736 4.550 -0.084 0.000 0.336 100 Y C 0.785 176.254 175.900 -0.718 0.000 0.996 100 Y CA -1.022 56.699 58.100 -0.631 0.000 1.260 100 Y CB 0.397 38.476 38.460 -0.636 0.000 1.108 100 Y HN 0.771 nan 8.280 nan 0.000 0.509 101 D N 1.756 121.782 120.400 -0.623 0.000 2.149 101 D HA -0.255 4.334 4.640 -0.084 0.000 0.194 101 D C 1.146 176.984 176.300 -0.770 0.000 1.001 101 D CA 2.116 55.786 54.000 -0.551 0.000 0.849 101 D CB 0.246 40.904 40.800 -0.237 0.000 0.939 101 D HN 0.607 nan 8.370 nan 0.000 0.449 102 D N -0.824 119.129 120.400 -0.745 0.000 2.263 102 D HA -0.101 4.489 4.640 -0.084 0.000 0.208 102 D C 1.073 177.244 176.300 -0.214 0.000 0.971 102 D CA 0.978 54.673 54.000 -0.509 0.000 0.867 102 D CB -0.142 40.416 40.800 -0.404 0.000 0.929 102 D HN 0.549 nan 8.370 nan 0.000 0.492 103 H N -1.975 116.908 119.070 -0.312 0.000 2.594 103 H HA 0.093 4.599 4.556 -0.084 0.000 0.279 103 H C -0.084 175.199 175.328 -0.076 0.000 1.042 103 H CA -0.339 55.656 56.048 -0.088 0.000 1.177 103 H CB 0.391 30.174 29.762 0.036 0.000 1.524 103 H HN 0.028 nan 8.280 nan 0.000 0.537 104 Y N -0.028 120.205 120.300 -0.112 0.000 3.617 104 Y HA -0.362 4.137 4.550 -0.084 0.000 0.215 104 Y C 0.605 176.414 175.900 -0.150 0.000 1.178 104 Y CA 0.371 58.399 58.100 -0.121 0.000 1.517 104 Y CB -2.267 36.206 38.460 0.021 0.000 1.457 104 Y HN 0.459 nan 8.280 nan 0.000 0.615 105 C N -2.941 116.180 119.300 -0.298 0.000 3.323 105 C HA 0.794 5.204 4.460 -0.084 0.000 0.324 105 C C -0.034 174.803 174.990 -0.255 0.000 1.428 105 C CA -1.944 56.998 59.018 -0.128 0.000 1.368 105 C CB 1.055 28.793 27.740 -0.003 0.000 1.731 105 C HN 0.179 nan 8.230 nan 0.000 0.455 106 L N 2.608 123.791 121.223 -0.068 0.000 2.302 106 L HA 0.279 4.568 4.340 -0.084 0.000 0.285 106 L C 0.971 177.811 176.870 -0.049 0.000 1.090 106 L CA 0.007 54.751 54.840 -0.162 0.000 0.866 106 L CB 0.437 42.320 42.059 -0.294 0.000 1.244 106 L HN 0.888 nan 8.230 nan 0.000 0.435 107 D N 1.367 121.669 120.400 -0.163 0.000 2.234 107 D HA -0.142 4.447 4.640 -0.084 0.000 0.205 107 D C 0.008 176.074 176.300 -0.389 0.000 0.962 107 D CA 0.990 54.840 54.000 -0.251 0.000 0.855 107 D CB 0.091 40.668 40.800 -0.371 0.000 0.951 107 D HN 0.218 nan 8.370 nan 0.000 0.500 108 Y N -1.253 119.000 120.300 -0.078 0.000 2.391 108 Y HA 0.436 4.936 4.550 -0.084 0.000 0.341 108 Y C -0.877 175.031 175.900 0.013 0.000 0.965 108 Y CA -1.168 56.938 58.100 0.009 0.000 1.067 108 Y CB 1.514 39.900 38.460 -0.125 0.000 1.199 108 Y HN -0.220 nan 8.280 nan 0.000 0.450 109 W N 1.232 122.553 121.300 0.035 0.000 2.761 109 W HA 0.695 5.305 4.660 -0.084 0.000 0.340 109 W C 0.378 176.930 176.519 0.054 0.000 1.072 109 W CA -1.262 56.085 57.345 0.004 0.000 1.215 109 W CB 1.453 30.862 29.460 -0.084 0.000 1.420 109 W HN 0.691 nan 8.180 nan 0.000 0.519 110 G N 1.330 110.292 108.800 0.271 0.000 2.651 110 G HA2 0.195 4.105 3.960 -0.084 0.000 0.260 110 G HA3 0.195 4.105 3.960 -0.084 0.000 0.260 110 G C 0.682 175.767 174.900 0.308 0.000 1.216 110 G CA -0.376 44.849 45.100 0.209 0.000 0.913 110 G HN 0.541 nan 8.290 nan 0.000 0.535 111 Q N -0.151 119.781 119.800 0.219 0.000 2.472 111 Q HA 0.219 4.508 4.340 -0.084 0.000 0.208 111 Q C 0.838 176.988 176.000 0.249 0.000 0.958 111 Q CA 0.952 56.886 55.803 0.218 0.000 0.932 111 Q CB -0.351 28.462 28.738 0.126 0.000 1.007 111 Q HN 1.800 nan 8.270 nan 0.000 0.508 112 G N 0.258 109.187 108.800 0.215 0.000 2.692 112 G HA2 -0.146 3.763 3.960 -0.084 0.000 0.686 112 G HA3 -0.146 3.763 3.960 -0.084 0.000 0.686 112 G C -0.929 173.963 174.900 -0.014 0.000 1.243 112 G CA -0.237 44.837 45.100 -0.043 0.000 0.782 112 G HN 0.208 nan 8.290 nan 0.000 0.625 113 T N 2.044 116.596 114.554 -0.004 0.000 2.809 113 T HA 0.661 4.960 4.350 -0.084 0.000 0.284 113 T C 0.319 175.064 174.700 0.074 0.000 0.992 113 T CA -0.098 62.046 62.100 0.074 0.000 0.957 113 T CB 1.542 70.507 68.868 0.162 0.000 0.942 113 T HN 0.774 nan 8.240 nan 0.000 0.439 114 T N 3.908 118.486 114.554 0.041 0.000 2.806 114 T HA 0.501 4.800 4.350 -0.084 0.000 0.290 114 T C -0.470 174.284 174.700 0.091 0.000 0.966 114 T CA -0.496 61.629 62.100 0.042 0.000 1.060 114 T CB 0.568 69.433 68.868 -0.004 0.000 0.927 114 T HN 0.314 nan 8.240 nan 0.000 0.485 115 L N 3.853 125.168 121.223 0.154 0.000 2.325 115 L HA 0.570 4.859 4.340 -0.084 0.000 0.281 115 L C -0.367 176.578 176.870 0.124 0.000 1.004 115 L CA -0.036 54.900 54.840 0.159 0.000 0.823 115 L CB 1.644 43.863 42.059 0.267 0.000 1.236 115 L HN 0.551 nan 8.230 nan 0.000 0.415 116 T N 4.771 119.372 114.554 0.080 0.000 2.770 116 T HA 0.521 4.820 4.350 -0.084 0.000 0.283 116 T C -0.623 174.145 174.700 0.114 0.000 0.988 116 T CA -0.335 61.816 62.100 0.084 0.000 0.957 116 T CB 1.246 70.117 68.868 0.005 0.000 0.930 116 T HN 0.339 nan 8.240 nan 0.000 0.443 117 V N 3.693 123.690 119.914 0.138 0.000 2.311 117 V HA 0.734 4.803 4.120 -0.084 0.000 0.275 117 V C 0.078 176.268 176.094 0.160 0.000 1.022 117 V CA -0.283 62.095 62.300 0.130 0.000 0.830 117 V CB 0.979 32.868 31.823 0.110 0.000 1.012 117 V HN 0.932 nan 8.190 nan 0.000 0.452 118 S N 3.096 118.904 115.700 0.180 0.000 2.567 118 S HA 0.394 4.814 4.470 -0.084 0.000 0.270 118 S C 0.516 175.201 174.600 0.141 0.000 1.152 118 S CA -0.159 58.156 58.200 0.191 0.000 0.835 118 S CB 2.279 65.702 63.200 0.372 0.000 1.115 118 S HN 0.486 nan 8.310 nan 0.000 0.459 119 S N 1.389 117.130 115.700 0.068 0.000 2.524 119 S HA 0.371 4.791 4.470 -0.084 0.000 0.216 119 S C 0.874 175.478 174.600 0.005 0.000 0.987 119 S CA 0.317 58.538 58.200 0.036 0.000 0.909 119 S CB -0.087 63.118 63.200 0.007 0.000 0.781 119 S HN 1.001 nan 8.310 nan 0.000 0.521 120 A N 3.021 125.804 122.820 -0.061 0.000 2.498 120 A HA 0.283 4.553 4.320 -0.084 0.000 0.239 120 A C 0.598 178.165 177.584 -0.028 0.000 1.068 120 A CA -0.356 51.556 52.037 -0.209 0.000 0.766 120 A CB 0.059 18.615 19.000 -0.741 0.000 1.003 120 A HN 0.537 nan 8.150 nan 0.000 0.497 121 K N 1.062 121.449 120.400 -0.021 0.000 2.149 121 K HA 0.347 4.617 4.320 -0.084 0.000 0.245 121 K C -0.475 176.258 176.600 0.222 0.000 1.024 121 K CA -0.223 56.117 56.287 0.089 0.000 0.899 121 K CB 0.175 32.706 32.500 0.052 0.000 1.038 121 K HN 0.404 nan 8.250 nan 0.000 0.496 122 T N 1.685 116.382 114.554 0.238 0.000 2.832 122 T HA 0.166 4.466 4.350 -0.084 0.000 0.296 122 T C -0.701 174.157 174.700 0.263 0.000 0.968 122 T CA -0.221 62.066 62.100 0.312 0.000 1.107 122 T CB 0.818 69.811 68.868 0.209 0.000 0.916 122 T HN 0.546 nan 8.240 nan 0.000 0.517 123 T N 2.898 117.651 114.554 0.332 0.000 2.841 123 T HA 0.601 4.901 4.350 -0.084 0.000 0.285 123 T C 0.105 174.944 174.700 0.232 0.000 0.991 123 T CA -0.645 61.594 62.100 0.232 0.000 0.966 123 T CB 1.348 70.327 68.868 0.184 0.000 0.962 123 T HN 0.735 nan 8.240 nan 0.000 0.438 124 A N 5.606 128.528 122.820 0.169 0.000 2.462 124 A HA 0.579 4.849 4.320 -0.084 0.000 0.243 124 A C -2.047 175.559 177.584 0.036 0.000 1.076 124 A CA -1.105 51.007 52.037 0.125 0.000 0.773 124 A CB -0.223 18.837 19.000 0.099 0.000 1.010 124 A HN 0.539 nan 8.150 nan 0.000 0.493 125 P HA 0.246 nan 4.420 nan 0.000 0.277 125 P C -0.536 176.698 177.300 -0.110 0.000 1.240 125 P CA -0.268 62.794 63.100 -0.063 0.000 0.798 125 P CB 1.202 32.760 31.700 -0.236 0.000 0.979 126 S N 0.569 116.175 115.700 -0.158 0.000 2.480 126 S HA 0.388 4.807 4.470 -0.084 0.000 0.286 126 S C -0.131 174.126 174.600 -0.573 0.000 1.180 126 S CA -0.562 57.419 58.200 -0.364 0.000 1.075 126 S CB 0.673 63.633 63.200 -0.400 0.000 0.996 126 S HN 0.204 nan 8.310 nan 0.000 0.487 127 V N 4.763 124.344 119.914 -0.556 0.000 2.378 127 V HA 0.439 4.509 4.120 -0.084 0.000 0.288 127 V C -1.452 174.416 176.094 -0.377 0.000 1.016 127 V CA -0.695 61.359 62.300 -0.410 0.000 0.840 127 V CB 0.508 32.201 31.823 -0.217 0.000 0.994 127 V HN 0.773 nan 8.190 nan 0.000 0.431 128 Y N 5.995 126.304 120.300 0.016 0.000 2.364 128 Y HA 0.572 5.071 4.550 -0.086 0.000 0.340 128 Y C -2.204 173.720 175.900 0.040 0.000 0.975 128 Y CA -3.412 54.705 58.100 0.029 0.000 1.089 128 Y CB 1.828 40.310 38.460 0.036 0.000 1.192 128 Y HN 0.415 nan 8.280 nan 0.000 0.454 129 P HA 0.239 nan 4.420 nan 0.000 0.275 129 P C -0.919 176.477 177.300 0.159 0.000 1.227 129 P CA -0.138 63.061 63.100 0.165 0.000 0.781 129 P CB 1.468 33.260 31.700 0.153 0.000 0.906 130 L N 2.393 123.705 121.223 0.149 0.000 2.337 130 L HA 0.551 4.841 4.340 -0.084 0.000 0.269 130 L C 0.548 177.447 176.870 0.048 0.000 1.018 130 L CA -0.749 54.152 54.840 0.103 0.000 0.876 130 L CB 1.201 43.324 42.059 0.108 0.000 1.236 130 L HN 0.355 nan 8.230 nan 0.000 0.436 131 A N 5.132 127.986 122.820 0.057 0.000 2.303 131 A HA 0.840 5.109 4.320 -0.084 0.000 0.317 131 A C -2.216 175.386 177.584 0.030 0.000 1.149 131 A CA -1.445 50.612 52.037 0.034 0.000 0.822 131 A CB 0.364 19.472 19.000 0.180 0.000 1.131 131 A HN 0.407 nan 8.150 nan 0.000 0.493 132 P HA 0.031 nan 4.420 nan 0.000 0.270 132 P C 0.346 177.687 177.300 0.068 0.000 1.221 132 P CA -0.008 63.109 63.100 0.028 0.000 0.788 132 P CB 0.416 32.136 31.700 0.033 0.000 0.904 133 V N 2.238 122.182 119.914 0.049 0.000 2.694 133 V HA -0.080 3.990 4.120 -0.084 0.000 0.306 133 V C 0.554 176.685 176.094 0.062 0.000 1.054 133 V CA -0.348 61.980 62.300 0.047 0.000 1.161 133 V CB -0.128 31.714 31.823 0.031 0.000 0.916 133 V HN 0.846 nan 8.190 nan 0.000 0.490 134 C N 7.411 126.745 119.300 0.057 0.000 2.517 134 C HA 0.582 4.992 4.460 -0.084 0.000 0.403 134 C C 0.898 175.916 174.990 0.047 0.000 1.467 134 C CA 0.753 59.806 59.018 0.057 0.000 1.542 134 C CB -2.200 25.567 27.740 0.044 0.000 2.482 134 C HN 1.495 nan 8.230 nan 0.000 0.610 135 G N 3.394 112.225 108.800 0.052 0.000 2.317 135 G HA2 0.507 4.417 3.960 -0.084 0.000 0.293 135 G HA3 0.507 4.417 3.960 -0.084 0.000 0.293 135 G C -0.463 174.463 174.900 0.044 0.000 1.287 135 G CA 0.104 45.228 45.100 0.041 0.000 0.850 135 G HN 1.281 nan 8.290 nan 0.000 0.515 136 G N 0.514 109.335 108.800 0.034 0.000 4.740 136 G HA2 0.614 4.523 3.960 -0.084 0.000 0.290 136 G HA3 0.614 4.523 3.960 -0.084 0.000 0.290 136 G C 0.367 175.286 174.900 0.031 0.000 1.333 136 G CA 0.829 45.948 45.100 0.032 0.000 0.923 136 G HN 1.274 nan 8.290 nan 0.000 0.559 137 T N -1.864 112.714 114.554 0.039 0.000 2.813 137 T HA 0.405 4.705 4.350 -0.084 0.000 0.297 137 T C 1.200 175.921 174.700 0.035 0.000 1.036 137 T CA 0.491 62.611 62.100 0.033 0.000 1.044 137 T CB 1.559 70.448 68.868 0.035 0.000 0.993 137 T HN 0.382 nan 8.240 nan 0.000 0.535 138 T N -1.698 112.873 114.554 0.027 0.000 3.258 138 T HA 0.443 4.742 4.350 -0.084 0.000 0.263 138 T C 0.973 175.689 174.700 0.027 0.000 0.983 138 T CA -0.425 61.690 62.100 0.026 0.000 0.907 138 T CB -0.661 68.218 68.868 0.018 0.000 1.096 138 T HN 0.968 nan 8.240 nan 0.000 0.556 139 G N 1.202 110.021 108.800 0.032 0.000 2.559 139 G HA2 0.305 4.214 3.960 -0.084 0.000 0.235 139 G HA3 0.305 4.214 3.960 -0.084 0.000 0.235 139 G C 1.003 175.921 174.900 0.030 0.000 1.266 139 G CA -0.079 45.038 45.100 0.028 0.000 0.847 139 G HN 0.489 nan 8.290 nan 0.000 0.583 140 S N -0.713 115.001 115.700 0.022 0.000 2.489 140 S HA 0.141 4.561 4.470 -0.084 0.000 0.228 140 S C 1.092 175.707 174.600 0.024 0.000 0.995 140 S CA 0.601 58.813 58.200 0.021 0.000 0.934 140 S CB -0.246 62.962 63.200 0.014 0.000 0.771 140 S HN 1.310 nan 8.310 nan 0.000 0.522 141 S N -0.641 115.073 115.700 0.023 0.000 2.607 141 S HA 0.769 5.189 4.470 -0.084 0.000 0.273 141 S C -1.127 173.484 174.600 0.018 0.000 1.148 141 S CA -0.616 57.595 58.200 0.018 0.000 0.833 141 S CB 1.731 64.929 63.200 -0.002 0.000 1.130 141 S HN 0.523 nan 8.310 nan 0.000 0.470 142 V N 0.595 120.510 119.914 0.001 0.000 2.962 142 V HA 0.820 4.889 4.120 -0.084 0.000 0.313 142 V C -1.153 174.868 176.094 -0.122 0.000 1.099 142 V CA -0.215 62.067 62.300 -0.030 0.000 0.971 142 V CB 2.354 34.194 31.823 0.027 0.000 1.028 142 V HN 1.145 nan 8.190 nan 0.000 0.430 143 T N 6.901 121.370 114.554 -0.141 0.000 2.786 143 T HA 0.637 4.937 4.350 -0.084 0.000 0.283 143 T C -0.532 174.021 174.700 -0.246 0.000 0.992 143 T CA -0.181 61.814 62.100 -0.175 0.000 0.954 143 T CB 0.831 69.648 68.868 -0.085 0.000 0.934 143 T HN 0.541 nan 8.240 nan 0.000 0.440 144 L N 1.863 122.878 121.223 -0.347 0.000 2.313 144 L HA 0.960 5.250 4.340 -0.084 0.000 0.268 144 L C 0.711 177.477 176.870 -0.173 0.000 1.010 144 L CA -1.017 53.613 54.840 -0.351 0.000 0.814 144 L CB 1.873 43.595 42.059 -0.562 0.000 1.304 144 L HN 0.757 nan 8.230 nan 0.000 0.441 145 G N -0.945 107.873 108.800 0.031 0.000 2.725 145 G HA2 0.573 4.482 3.960 -0.084 0.000 0.288 145 G HA3 0.573 4.482 3.960 -0.084 0.000 0.288 145 G C -2.206 172.935 174.900 0.402 0.000 1.399 145 G CA -0.387 44.854 45.100 0.235 0.000 0.859 145 G HN 0.640 nan 8.290 nan 0.000 0.479 146 c N 0.294 119.118 118.600 0.373 0.000 2.642 146 c HA 0.701 5.220 4.570 -0.084 0.000 0.344 146 c C -1.309 172.874 174.090 0.154 0.000 1.110 146 c CA -0.700 55.752 56.329 0.204 0.000 1.298 146 c CB 0.409 42.919 42.510 0.000 0.000 1.827 146 c HN 0.822 nan 8.230 nan 0.000 0.467 147 L N 6.948 128.250 121.223 0.131 0.000 2.298 147 L HA 0.752 5.042 4.340 -0.084 0.000 0.284 147 L C -0.743 176.154 176.870 0.045 0.000 1.013 147 L CA 0.027 54.947 54.840 0.134 0.000 0.824 147 L CB 1.607 43.794 42.059 0.213 0.000 1.221 147 L HN 0.518 nan 8.230 nan 0.000 0.418 148 V N 5.777 125.722 119.914 0.052 0.000 2.293 148 V HA 0.475 4.545 4.120 -0.084 0.000 0.275 148 V C 0.027 176.209 176.094 0.147 0.000 1.021 148 V CA -0.640 61.666 62.300 0.009 0.000 0.815 148 V CB 0.796 32.604 31.823 -0.025 0.000 1.025 148 V HN 0.758 nan 8.190 nan 0.000 0.448 149 K N 3.076 123.522 120.400 0.078 0.000 2.267 149 K HA 0.672 4.941 4.320 -0.084 0.000 0.246 149 K C 0.606 177.283 176.600 0.128 0.000 0.954 149 K CA 0.010 56.377 56.287 0.134 0.000 0.824 149 K CB 1.887 34.473 32.500 0.142 0.000 1.167 149 K HN 0.912 nan 8.250 nan 0.000 0.431 150 G N 3.155 112.006 108.800 0.085 0.000 2.370 150 G HA2 -0.260 3.649 3.960 -0.084 0.000 0.295 150 G HA3 -0.260 3.649 3.960 -0.084 0.000 0.295 150 G C -0.956 174.012 174.900 0.112 0.000 1.045 150 G CA 1.016 46.148 45.100 0.054 0.000 1.199 150 G HN 0.642 nan 8.290 nan 0.000 0.513 151 Y N -1.677 118.656 120.300 0.056 0.000 2.576 151 Y HA 0.882 5.381 4.550 -0.085 0.000 0.346 151 Y C -0.773 175.280 175.900 0.254 0.000 1.018 151 Y CA -3.250 54.855 58.100 0.009 0.000 1.050 151 Y CB 1.548 39.833 38.460 -0.292 0.000 1.280 151 Y HN 0.583 nan 8.280 nan 0.000 0.474 152 F N 3.462 123.576 119.950 0.273 0.000 2.654 152 F HA 0.659 5.135 4.527 -0.085 0.000 0.314 152 F C -3.092 172.964 175.800 0.427 0.000 1.116 152 F CA -1.736 56.465 58.000 0.335 0.000 1.017 152 F CB 2.439 41.543 39.000 0.174 0.000 1.285 152 F HN 0.483 nan 8.300 nan 0.000 0.448 153 P HA 0.284 nan 4.420 nan 0.000 0.314 153 P C -1.039 176.249 177.300 -0.021 0.000 1.306 153 P CA -0.305 62.371 63.100 -0.707 0.000 0.782 153 P CB 1.419 32.538 31.700 -0.967 0.000 1.337 154 E N 0.201 120.260 120.200 -0.236 0.000 2.392 154 E HA 0.247 4.547 4.350 -0.084 0.000 0.259 154 E C -1.743 174.818 176.600 -0.064 0.000 1.108 154 E CA -0.875 55.439 56.400 -0.143 0.000 0.916 154 E CB -0.026 29.457 29.700 -0.362 0.000 0.989 154 E HN 0.435 nan 8.360 nan 0.000 0.432 155 P HA 0.396 nan 4.420 nan 0.000 0.310 155 P C -1.018 176.283 177.300 0.001 0.000 1.292 155 P CA -0.558 62.529 63.100 -0.023 0.000 0.861 155 P CB 1.429 33.100 31.700 -0.049 0.000 1.337 156 V N -4.098 115.762 119.914 -0.090 0.000 3.040 156 V HA 0.863 4.933 4.120 -0.084 0.000 0.312 156 V C -0.516 175.510 176.094 -0.113 0.000 1.115 156 V CA -0.815 61.390 62.300 -0.159 0.000 0.998 156 V CB 1.217 32.782 31.823 -0.431 0.000 1.042 156 V HN 0.781 nan 8.190 nan 0.000 0.433 157 T N 1.238 115.726 114.554 -0.110 0.000 2.812 157 T HA 0.762 5.062 4.350 -0.084 0.000 0.282 157 T C -0.903 173.727 174.700 -0.117 0.000 0.990 157 T CA -0.431 61.616 62.100 -0.088 0.000 0.960 157 T CB 1.390 70.217 68.868 -0.069 0.000 0.948 157 T HN 1.087 nan 8.240 nan 0.000 0.438 158 L N 3.757 124.912 121.223 -0.113 0.000 2.385 158 L HA 0.824 5.114 4.340 -0.084 0.000 0.273 158 L C -0.338 176.432 176.870 -0.167 0.000 0.990 158 L CA -0.245 54.490 54.840 -0.174 0.000 0.821 158 L CB 1.997 43.956 42.059 -0.166 0.000 1.279 158 L HN 1.151 nan 8.230 nan 0.000 0.412 159 T N -0.748 113.652 114.554 -0.256 0.000 2.841 159 T HA 0.587 4.886 4.350 -0.084 0.000 0.296 159 T C -1.509 172.989 174.700 -0.337 0.000 1.166 159 T CA -0.663 61.338 62.100 -0.166 0.000 1.007 159 T CB 1.194 70.026 68.868 -0.060 0.000 1.253 159 T HN 0.514 nan 8.240 nan 0.000 0.511 160 W N 0.727 122.017 121.300 -0.016 0.000 2.587 160 W HA 0.583 5.191 4.660 -0.087 0.000 0.324 160 W C -0.044 176.473 176.519 -0.003 0.000 1.040 160 W CA -0.381 56.958 57.345 -0.010 0.000 1.222 160 W CB 0.942 30.391 29.460 -0.019 0.000 1.381 160 W HN 0.817 nan 8.180 nan 0.000 0.483 161 N N 1.937 120.763 118.700 0.210 0.000 2.705 161 N HA -0.243 4.446 4.740 -0.084 0.000 0.255 161 N C 0.221 175.781 175.510 0.083 0.000 1.008 161 N CA 1.631 54.763 53.050 0.135 0.000 0.742 161 N CB -1.579 36.996 38.487 0.147 0.000 0.906 161 N HN 0.549 nan 8.380 nan 0.000 0.541 162 S N -2.832 112.895 115.700 0.044 0.000 3.521 162 S HA -0.175 4.245 4.470 -0.084 0.000 0.328 162 S C 1.403 176.020 174.600 0.029 0.000 1.165 162 S CA 1.821 60.033 58.200 0.020 0.000 0.941 162 S CB -1.508 61.703 63.200 0.018 0.000 0.951 162 S HN 1.628 nan 8.310 nan 0.000 0.539 163 G N -0.402 108.430 108.800 0.054 0.000 2.217 163 G HA2 -0.357 3.553 3.960 -0.084 0.000 0.246 163 G HA3 -0.357 3.553 3.960 -0.084 0.000 0.246 163 G C 1.060 175.995 174.900 0.059 0.000 0.990 163 G CA 1.076 46.209 45.100 0.056 0.000 0.627 163 G HN 1.638 nan 8.290 nan 0.000 0.522 164 S N -0.578 115.158 115.700 0.060 0.000 2.368 164 S HA 0.173 4.593 4.470 -0.084 0.000 0.225 164 S C 1.251 175.880 174.600 0.049 0.000 1.030 164 S CA 1.390 59.618 58.200 0.048 0.000 0.999 164 S CB -0.005 63.223 63.200 0.047 0.000 0.844 164 S HN 1.263 nan 8.310 nan 0.000 0.459 165 L N 2.823 124.093 121.223 0.078 0.000 2.312 165 L HA 0.463 4.753 4.340 -0.084 0.000 0.287 165 L C 0.914 177.816 176.870 0.054 0.000 1.091 165 L CA 0.252 55.125 54.840 0.055 0.000 0.846 165 L CB 0.794 42.898 42.059 0.075 0.000 1.219 165 L HN 0.425 nan 8.230 nan 0.000 0.439 166 S N 0.867 116.571 115.700 0.006 0.000 2.731 166 S HA 0.166 4.585 4.470 -0.084 0.000 0.244 166 S C 0.678 175.239 174.600 -0.065 0.000 1.084 166 S CA 0.314 58.511 58.200 -0.006 0.000 0.877 166 S CB -0.327 62.872 63.200 -0.002 0.000 0.798 166 S HN 0.651 nan 8.310 nan 0.000 0.496 167 S N 0.929 116.584 115.700 -0.075 0.000 2.576 167 S HA 0.542 4.962 4.470 -0.084 0.000 0.276 167 S C 1.243 175.749 174.600 -0.156 0.000 1.339 167 S CA 0.177 58.313 58.200 -0.107 0.000 1.039 167 S CB 0.263 63.416 63.200 -0.077 0.000 0.902 167 S HN 1.804 nan 8.310 nan 0.000 0.516 168 G N 0.395 109.074 108.800 -0.202 0.000 2.143 168 G HA2 -0.196 3.713 3.960 -0.084 0.000 0.248 168 G HA3 -0.196 3.713 3.960 -0.084 0.000 0.248 168 G C -0.097 174.610 174.900 -0.322 0.000 0.991 168 G CA 0.059 45.018 45.100 -0.235 0.000 0.689 168 G HN 1.147 nan 8.290 nan 0.000 0.522 169 V N 0.143 119.842 119.914 -0.359 0.000 2.513 169 V HA 0.675 4.745 4.120 -0.084 0.000 0.299 169 V C -0.058 175.784 176.094 -0.421 0.000 1.035 169 V CA -0.720 61.390 62.300 -0.317 0.000 0.889 169 V CB 1.756 33.492 31.823 -0.145 0.000 0.988 169 V HN 0.403 nan 8.190 nan 0.000 0.440 170 H N 1.303 120.298 119.070 -0.125 0.000 2.823 170 H HA 0.488 4.993 4.556 -0.085 0.000 0.332 170 H C -0.565 174.577 175.328 -0.310 0.000 0.980 170 H CA -0.374 55.503 56.048 -0.285 0.000 1.286 170 H CB 1.687 31.195 29.762 -0.423 0.000 1.541 170 H HN 0.613 nan 8.280 nan 0.000 0.521 171 T N 4.734 119.201 114.554 -0.146 0.000 2.788 171 T HA 0.249 4.549 4.350 -0.084 0.000 0.296 171 T C -0.366 174.250 174.700 -0.140 0.000 1.009 171 T CA -0.644 61.437 62.100 -0.032 0.000 0.949 171 T CB -0.016 68.885 68.868 0.056 0.000 0.946 171 T HN 0.221 nan 8.240 nan 0.000 0.453 172 F N 3.832 123.851 119.950 0.115 0.000 2.399 172 F HA 0.367 4.842 4.527 -0.086 0.000 0.342 172 F C -1.732 174.118 175.800 0.083 0.000 1.106 172 F CA -2.563 55.489 58.000 0.086 0.000 1.196 172 F CB -0.159 38.886 39.000 0.074 0.000 1.163 172 F HN 0.317 nan 8.300 nan 0.000 0.547 173 P HA 0.082 nan 4.420 nan 0.000 0.264 173 P C -0.661 176.750 177.300 0.184 0.000 1.183 173 P CA -0.092 63.103 63.100 0.158 0.000 0.763 173 P CB 0.440 32.217 31.700 0.128 0.000 0.807 174 A N 3.056 125.975 122.820 0.164 0.000 2.425 174 A HA 0.374 4.643 4.320 -0.084 0.000 0.242 174 A C -0.147 177.582 177.584 0.241 0.000 1.077 174 A CA 0.044 52.206 52.037 0.208 0.000 0.781 174 A CB 0.069 19.171 19.000 0.171 0.000 1.020 174 A HN 0.382 nan 8.150 nan 0.000 0.494 175 V N 1.971 122.030 119.914 0.242 0.000 2.735 175 V HA 0.436 4.505 4.120 -0.084 0.000 0.310 175 V C -0.574 175.573 176.094 0.087 0.000 1.061 175 V CA -0.611 61.790 62.300 0.169 0.000 0.913 175 V CB 1.574 33.448 31.823 0.086 0.000 1.005 175 V HN 0.817 nan 8.190 nan 0.000 0.428 176 L N 4.006 125.202 121.223 -0.044 0.000 2.272 176 L HA 0.564 4.854 4.340 -0.084 0.000 0.289 176 L C -0.278 176.477 176.870 -0.193 0.000 1.032 176 L CA 0.542 55.179 54.840 -0.338 0.000 0.810 176 L CB 1.077 42.861 42.059 -0.457 0.000 1.205 176 L HN 0.754 nan 8.230 nan 0.000 0.422 177 Q N 4.664 124.344 119.800 -0.200 0.000 2.589 177 Q HA 0.520 4.810 4.340 -0.084 0.000 0.245 177 Q C -0.536 175.379 176.000 -0.142 0.000 0.931 177 Q CA -0.291 55.437 55.803 -0.125 0.000 0.730 177 Q CB 1.532 30.224 28.738 -0.077 0.000 1.315 177 Q HN 0.889 nan 8.270 nan 0.000 0.469 178 S N 1.582 117.196 115.700 -0.144 0.000 4.014 178 S HA -0.131 4.289 4.470 -0.084 0.000 0.640 178 S C -0.539 173.932 174.600 -0.215 0.000 1.561 178 S CA 0.031 58.143 58.200 -0.147 0.000 1.726 178 S CB -0.614 62.515 63.200 -0.118 0.000 0.326 178 S HN 0.768 nan 8.310 nan 0.000 1.792 179 D N 1.434 121.685 120.400 -0.247 0.000 2.396 179 D HA 0.264 4.854 4.640 -0.084 0.000 0.255 179 D C 0.081 176.204 176.300 -0.295 0.000 1.224 179 D CA 0.721 54.475 54.000 -0.410 0.000 0.894 179 D CB -0.694 39.785 40.800 -0.535 0.000 0.939 179 D HN 0.357 nan 8.370 nan 0.000 0.506 180 L N 0.183 121.275 121.223 -0.218 0.000 2.386 180 L HA 0.352 4.641 4.340 -0.084 0.000 0.271 180 L C -0.658 176.027 176.870 -0.308 0.000 0.993 180 L CA -1.029 53.719 54.840 -0.153 0.000 0.819 180 L CB 1.645 43.648 42.059 -0.092 0.000 1.294 180 L HN -0.158 nan 8.230 nan 0.000 0.414 181 Y N 0.596 120.676 120.300 -0.367 0.000 2.419 181 Y HA 0.568 5.067 4.550 -0.085 0.000 0.328 181 Y C 0.356 175.933 175.900 -0.537 0.000 1.162 181 Y CA -0.269 57.485 58.100 -0.578 0.000 1.174 181 Y CB 2.293 40.096 38.460 -1.096 0.000 1.228 181 Y HN 0.392 nan 8.280 nan 0.000 0.473 182 T N 4.336 118.873 114.554 -0.028 0.000 2.916 182 T HA 0.615 4.915 4.350 -0.084 0.000 0.298 182 T C -1.622 173.196 174.700 0.196 0.000 1.031 182 T CA -0.679 61.483 62.100 0.103 0.000 0.993 182 T CB 1.152 70.062 68.868 0.069 0.000 1.045 182 T HN 0.584 nan 8.240 nan 0.000 0.454 183 L N 2.269 123.647 121.223 0.258 0.000 2.424 183 L HA 0.908 5.197 4.340 -0.084 0.000 0.258 183 L C -0.966 176.026 176.870 0.202 0.000 0.995 183 L CA -0.458 54.526 54.840 0.240 0.000 0.821 183 L CB 2.106 44.332 42.059 0.279 0.000 1.383 183 L HN 0.794 nan 8.230 nan 0.000 0.410 184 S N 1.520 117.364 115.700 0.241 0.000 2.632 184 S HA 0.854 5.274 4.470 -0.084 0.000 0.289 184 S C -0.887 173.969 174.600 0.426 0.000 1.115 184 S CA -0.635 57.721 58.200 0.261 0.000 0.889 184 S CB 1.795 65.091 63.200 0.160 0.000 1.116 184 S HN 0.808 nan 8.310 nan 0.000 0.486 185 S N 0.523 116.475 115.700 0.420 0.000 2.546 185 S HA 0.745 5.165 4.470 -0.084 0.000 0.272 185 S C -1.042 173.867 174.600 0.514 0.000 1.140 185 S CA -0.367 58.123 58.200 0.485 0.000 0.920 185 S CB 1.296 64.758 63.200 0.438 0.000 1.083 185 S HN 1.523 nan 8.310 nan 0.000 0.476 186 S N 2.501 118.436 115.700 0.392 0.000 2.536 186 S HA 0.866 5.285 4.470 -0.084 0.000 0.298 186 S C -1.015 173.506 174.600 -0.132 0.000 1.083 186 S CA -0.729 57.574 58.200 0.171 0.000 0.995 186 S CB 1.604 64.952 63.200 0.245 0.000 1.058 186 S HN 1.161 nan 8.310 nan 0.000 0.488 187 V N 1.953 121.603 119.914 -0.441 0.000 2.686 187 V HA 0.700 4.770 4.120 -0.084 0.000 0.306 187 V C -1.055 174.779 176.094 -0.433 0.000 1.065 187 V CA -0.088 61.832 62.300 -0.635 0.000 0.894 187 V CB 2.176 33.190 31.823 -1.348 0.000 1.004 187 V HN 1.137 nan 8.190 nan 0.000 0.424 188 T N 6.390 120.767 114.554 -0.295 0.000 2.779 188 T HA 0.726 5.025 4.350 -0.084 0.000 0.280 188 T C -0.448 174.149 174.700 -0.172 0.000 0.987 188 T CA -0.247 61.735 62.100 -0.198 0.000 0.966 188 T CB 1.343 70.145 68.868 -0.110 0.000 0.933 188 T HN 1.118 nan 8.240 nan 0.000 0.442 189 V N 0.421 120.253 119.914 -0.138 0.000 3.167 189 V HA 0.872 4.942 4.120 -0.084 0.000 0.310 189 V C 0.268 176.349 176.094 -0.022 0.000 1.207 189 V CA -1.305 60.948 62.300 -0.078 0.000 1.059 189 V CB 1.337 33.120 31.823 -0.066 0.000 1.079 189 V HN 0.885 nan 8.190 nan 0.000 0.446 190 T N -0.515 114.042 114.554 0.005 0.000 2.900 190 T HA 0.236 4.535 4.350 -0.084 0.000 0.307 190 T C 1.373 176.113 174.700 0.065 0.000 1.065 190 T CA 0.363 62.479 62.100 0.026 0.000 1.105 190 T CB 0.909 69.791 68.868 0.022 0.000 0.979 190 T HN 1.730 nan 8.240 nan 0.000 0.544 191 S N 0.941 116.682 115.700 0.068 0.000 2.442 191 S HA -0.148 4.272 4.470 -0.084 0.000 0.236 191 S C 2.018 176.673 174.600 0.091 0.000 1.007 191 S CA 0.857 59.118 58.200 0.101 0.000 0.965 191 S CB -0.984 62.261 63.200 0.074 0.000 0.773 191 S HN 0.967 nan 8.310 nan 0.000 0.504 192 S N 0.442 116.178 115.700 0.061 0.000 2.527 192 S HA 0.034 4.454 4.470 -0.084 0.000 0.222 192 S C 1.537 176.169 174.600 0.052 0.000 0.985 192 S CA 0.703 58.928 58.200 0.042 0.000 0.921 192 S CB -0.780 62.436 63.200 0.026 0.000 0.772 192 S HN 0.527 nan 8.310 nan 0.000 0.529 193 T N 0.058 114.664 114.554 0.087 0.000 3.009 193 T HA 0.158 4.458 4.350 -0.084 0.000 0.258 193 T C -0.234 174.576 174.700 0.184 0.000 1.063 193 T CA 0.435 62.599 62.100 0.106 0.000 1.139 193 T CB -0.091 68.835 68.868 0.096 0.000 0.890 193 T HN 0.685 nan 8.240 nan 0.000 0.471 194 W N 1.204 122.501 121.300 -0.005 0.000 2.998 194 W HA 0.438 5.104 4.660 0.010 0.000 0.335 194 W C -2.769 173.752 176.519 0.004 0.000 1.110 194 W CA -2.160 55.186 57.345 0.002 0.000 1.230 194 W CB 1.635 31.093 29.460 -0.003 0.000 1.405 194 W HN -0.186 nan 8.180 nan 0.000 0.493 195 P HA -0.043 nan 4.420 nan 0.000 0.242 195 P C 1.280 178.314 177.300 -0.444 0.000 1.197 195 P CA 1.058 63.458 63.100 -1.167 0.000 0.765 195 P CB 0.461 31.483 31.700 -1.130 0.000 0.936 196 S N -0.465 115.109 115.700 -0.209 0.000 2.392 196 S HA -0.189 4.230 4.470 -0.084 0.000 0.225 196 S C 1.018 175.586 174.600 -0.053 0.000 1.041 196 S CA 1.364 59.506 58.200 -0.097 0.000 1.100 196 S CB -0.576 62.602 63.200 -0.036 0.000 1.029 196 S HN 0.295 nan 8.310 nan 0.000 0.424 197 Q N 0.992 120.799 119.800 0.012 0.000 2.212 197 Q HA 0.445 4.735 4.340 -0.084 0.000 0.238 197 Q C -0.038 176.027 176.000 0.108 0.000 0.955 197 Q CA -0.307 55.530 55.803 0.056 0.000 0.906 197 Q CB 1.020 29.806 28.738 0.081 0.000 1.215 197 Q HN 0.465 nan 8.270 nan 0.000 0.478 198 S N 0.788 116.561 115.700 0.121 0.000 2.562 198 S HA 0.579 4.998 4.470 -0.084 0.000 0.275 198 S C -0.363 174.385 174.600 0.247 0.000 1.281 198 S CA -0.689 57.620 58.200 0.181 0.000 1.045 198 S CB 0.530 63.804 63.200 0.124 0.000 0.962 198 S HN 0.440 nan 8.310 nan 0.000 0.503 199 I N 3.029 123.807 120.570 0.346 0.000 2.410 199 I HA 0.351 4.471 4.170 -0.084 0.000 0.286 199 I C -0.192 176.122 176.117 0.329 0.000 1.009 199 I CA -0.212 61.279 61.300 0.317 0.000 1.111 199 I CB 1.080 39.222 38.000 0.236 0.000 1.262 199 I HN 0.709 nan 8.210 nan 0.000 0.443 200 T N 4.543 119.270 114.554 0.289 0.000 2.856 200 T HA 0.244 4.544 4.350 -0.084 0.000 0.283 200 T C -0.452 174.273 174.700 0.041 0.000 1.008 200 T CA -0.352 61.851 62.100 0.171 0.000 0.997 200 T CB 2.056 70.978 68.868 0.091 0.000 0.992 200 T HN 0.676 nan 8.240 nan 0.000 0.454 201 c N 4.497 122.976 118.600 -0.201 0.000 2.246 201 c HA 0.484 5.003 4.570 -0.084 0.000 0.329 201 c C -0.048 173.806 174.090 -0.394 0.000 1.221 201 c CA -0.889 55.038 56.329 -0.669 0.000 1.697 201 c CB -1.941 40.111 42.510 -0.763 0.000 2.312 201 c HN 0.887 nan 8.230 nan 0.000 0.509 202 N N 4.187 122.659 118.700 -0.379 0.000 2.439 202 N HA 0.522 5.212 4.740 -0.084 0.000 0.249 202 N C -0.961 174.407 175.510 -0.237 0.000 1.003 202 N CA -0.373 52.540 53.050 -0.228 0.000 0.942 202 N CB 1.507 39.905 38.487 -0.150 0.000 1.115 202 N HN 0.459 nan 8.380 nan 0.000 0.505 203 V N 1.180 120.977 119.914 -0.195 0.000 2.555 203 V HA 0.864 4.934 4.120 -0.084 0.000 0.302 203 V C -0.319 175.696 176.094 -0.132 0.000 1.038 203 V CA -0.745 61.445 62.300 -0.183 0.000 0.887 203 V CB 1.503 33.206 31.823 -0.201 0.000 0.991 203 V HN 0.755 nan 8.190 nan 0.000 0.434 204 A N 2.773 125.520 122.820 -0.121 0.000 2.422 204 A HA 0.735 5.004 4.320 -0.084 0.000 0.302 204 A C -0.915 176.643 177.584 -0.044 0.000 1.041 204 A CA -0.456 51.535 52.037 -0.077 0.000 0.708 204 A CB 1.249 20.207 19.000 -0.070 0.000 1.257 204 A HN 0.982 nan 8.150 nan 0.000 0.414 205 H N 5.065 124.047 119.070 -0.147 0.000 2.607 205 H HA 0.242 4.748 4.556 -0.084 0.000 0.248 205 H C -2.157 173.120 175.328 -0.086 0.000 1.355 205 H CA -1.737 54.220 56.048 -0.152 0.000 1.524 205 H CB 1.765 31.419 29.762 -0.180 0.000 1.563 205 H HN 0.496 nan 8.280 nan 0.000 0.509 206 P HA -0.198 nan 4.420 nan 0.000 0.216 206 P C 1.432 178.579 177.300 -0.254 0.000 1.153 206 P CA 1.626 64.615 63.100 -0.185 0.000 0.858 206 P CB 0.187 31.805 31.700 -0.136 0.000 0.789 207 A N 0.570 123.121 122.820 -0.448 0.000 2.042 207 A HA -0.173 4.096 4.320 -0.084 0.000 0.222 207 A C 2.062 179.511 177.584 -0.225 0.000 1.167 207 A CA 2.416 54.236 52.037 -0.363 0.000 0.649 207 A CB -1.267 17.452 19.000 -0.468 0.000 0.809 207 A HN 0.475 nan 8.150 nan 0.000 0.457 208 S N -2.880 112.686 115.700 -0.225 0.000 2.749 208 S HA 0.342 4.762 4.470 -0.084 0.000 0.246 208 S C 0.434 175.036 174.600 0.004 0.000 1.023 208 S CA 0.671 58.875 58.200 0.006 0.000 1.012 208 S CB -0.246 63.081 63.200 0.211 0.000 0.942 208 S HN 0.729 nan 8.310 nan 0.000 0.531 209 S N 1.906 117.576 115.700 -0.050 0.000 3.521 209 S HA -0.151 4.268 4.470 -0.084 0.000 0.362 209 S C 0.431 175.027 174.600 -0.007 0.000 1.044 209 S CA 1.133 59.314 58.200 -0.031 0.000 1.091 209 S CB -2.506 60.683 63.200 -0.019 0.000 0.908 209 S HN 1.118 nan 8.310 nan 0.000 0.473 210 T N -1.285 113.275 114.554 0.010 0.000 2.795 210 T HA 0.697 4.996 4.350 -0.084 0.000 0.282 210 T C -0.694 174.000 174.700 -0.011 0.000 0.980 210 T CA -0.846 61.262 62.100 0.014 0.000 1.012 210 T CB 1.931 70.824 68.868 0.041 0.000 0.936 210 T HN 0.178 nan 8.240 nan 0.000 0.457 211 K N 2.790 123.177 120.400 -0.023 0.000 2.604 211 K HA 0.593 4.863 4.320 -0.084 0.000 0.247 211 K C -1.712 174.863 176.600 -0.042 0.000 0.956 211 K CA -0.674 55.591 56.287 -0.038 0.000 0.896 211 K CB 1.160 33.641 32.500 -0.032 0.000 1.131 211 K HN 0.604 nan 8.250 nan 0.000 0.440 212 V N 3.264 123.141 119.914 -0.062 0.000 2.680 212 V HA 0.521 4.590 4.120 -0.084 0.000 0.309 212 V C -1.000 175.046 176.094 -0.079 0.000 1.052 212 V CA -0.879 61.382 62.300 -0.064 0.000 0.908 212 V CB 2.141 33.919 31.823 -0.076 0.000 1.001 212 V HN 0.720 nan 8.190 nan 0.000 0.431 213 D N 3.179 123.545 120.400 -0.058 0.000 2.471 213 D HA 0.408 4.998 4.640 -0.084 0.000 0.245 213 D C -0.588 175.689 176.300 -0.039 0.000 1.116 213 D CA -0.619 53.345 54.000 -0.060 0.000 0.853 213 D CB 2.193 42.973 40.800 -0.034 0.000 1.123 213 D HN 0.242 nan 8.370 nan 0.000 0.540 214 K N 1.657 122.022 120.400 -0.058 0.000 2.334 214 K HA 0.192 4.462 4.320 -0.084 0.000 0.265 214 K C -0.169 176.452 176.600 0.036 0.000 1.039 214 K CA -0.563 55.718 56.287 -0.010 0.000 0.920 214 K CB 1.175 33.662 32.500 -0.022 0.000 1.160 214 K HN 0.124 nan 8.250 nan 0.000 0.451 215 K N 4.466 124.913 120.400 0.079 0.000 2.322 215 K HA 0.201 4.471 4.320 -0.084 0.000 0.283 215 K C -0.314 176.399 176.600 0.188 0.000 1.042 215 K CA -0.512 55.858 56.287 0.138 0.000 0.958 215 K CB 0.540 33.115 32.500 0.125 0.000 0.984 215 K HN 0.434 nan 8.250 nan 0.000 0.473 216 I N 4.942 125.675 120.570 0.271 0.000 2.337 216 I HA 0.135 4.255 4.170 -0.084 0.000 0.291 216 I C 0.274 176.669 176.117 0.464 0.000 1.046 216 I CA 0.019 61.507 61.300 0.312 0.000 1.324 216 I CB 0.671 38.809 38.000 0.231 0.000 1.409 216 I HN 0.601 nan 8.210 nan 0.000 0.494 217 E N 7.991 128.401 120.200 0.351 0.000 2.195 217 E HA 0.436 4.735 4.350 -0.084 0.000 0.271 217 E C -2.300 174.507 176.600 0.345 0.000 0.923 217 E CA -1.760 54.818 56.400 0.298 0.000 0.790 217 E CB 1.686 31.481 29.700 0.158 0.000 1.155 217 E HN 0.333 nan 8.360 nan 0.000 0.402 218 P HA 0.081 nan 4.420 nan 0.000 0.268 218 P C 0.014 177.407 177.300 0.155 0.000 1.204 218 P CA 0.058 63.306 63.100 0.247 0.000 0.768 218 P CB 0.972 32.660 31.700 -0.019 0.000 0.842 219 R N 0.000 120.596 120.500 0.159 0.000 2.786 219 R HA 0.000 4.290 4.340 -0.084 0.000 0.208 219 R CA 0.000 56.160 56.100 0.100 0.000 0.921 219 R CB 0.000 30.354 30.300 0.089 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535