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 3lrs_1_B DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.621 177.584 0.062 0.000 1.274 3 A CA 0.000 52.078 52.037 0.068 0.000 0.836 3 A CB 0.000 19.047 19.000 0.078 0.000 0.831 4 L N 1.597 122.859 121.223 0.064 0.000 2.397 4 L HA 0.403 4.742 4.340 -0.001 0.000 0.271 4 L C 0.412 177.323 176.870 0.068 0.000 1.148 4 L CA -0.100 54.769 54.840 0.049 0.000 0.825 4 L CB 1.184 43.252 42.059 0.016 0.000 1.117 4 L HN 0.754 nan 8.230 nan 0.000 0.456 5 T N 3.132 117.723 114.554 0.061 0.000 2.738 5 T HA 0.352 4.702 4.350 -0.001 0.000 0.298 5 T C -0.197 174.551 174.700 0.080 0.000 0.962 5 T CA -0.498 61.642 62.100 0.068 0.000 0.972 5 T CB 0.832 69.734 68.868 0.056 0.000 0.928 5 T HN 0.494 nan 8.240 nan 0.000 0.474 6 Q N 2.994 122.848 119.800 0.089 0.000 2.351 6 Q HA 0.471 4.811 4.340 -0.001 0.000 0.273 6 Q C -2.353 173.690 176.000 0.070 0.000 1.077 6 Q CA -2.454 53.411 55.803 0.103 0.000 0.843 6 Q CB 1.310 30.125 28.738 0.129 0.000 1.367 6 Q HN 0.387 nan 8.270 nan 0.000 0.449 7 P HA -0.004 nan 4.420 nan 0.000 0.268 7 P C -0.384 176.927 177.300 0.018 0.000 1.204 7 P CA 0.216 63.333 63.100 0.027 0.000 0.768 7 P CB 0.940 32.646 31.700 0.010 0.000 0.842 8 A N 2.698 125.523 122.820 0.009 0.000 1.978 8 A HA -0.053 4.267 4.320 -0.001 0.000 0.220 8 A C 1.140 178.716 177.584 -0.013 0.000 1.170 8 A CA 1.775 53.815 52.037 0.004 0.000 0.636 8 A CB -0.504 18.497 19.000 0.003 0.000 0.810 8 A HN 0.673 nan 8.150 nan 0.000 0.448 9 S N -1.786 113.897 115.700 -0.027 0.000 2.562 9 S HA 0.475 4.944 4.470 -0.001 0.000 0.274 9 S C -1.137 173.426 174.600 -0.061 0.000 1.160 9 S CA 0.027 58.199 58.200 -0.048 0.000 0.933 9 S CB 1.305 64.468 63.200 -0.061 0.000 1.100 9 S HN 1.499 nan 8.310 nan 0.000 0.468 10 V N 2.274 122.145 119.914 -0.072 0.000 2.709 10 V HA 0.944 5.063 4.120 -0.001 0.000 0.308 10 V C -0.663 175.375 176.094 -0.094 0.000 1.062 10 V CA -0.213 62.035 62.300 -0.087 0.000 0.901 10 V CB 1.797 33.562 31.823 -0.096 0.000 1.003 10 V HN 0.830 nan 8.190 nan 0.000 0.425 11 S N 3.058 118.703 115.700 -0.090 0.000 2.532 11 S HA 0.987 5.456 4.470 -0.001 0.000 0.301 11 S C 0.116 174.680 174.600 -0.060 0.000 1.083 11 S CA -0.029 58.126 58.200 -0.076 0.000 1.025 11 S CB 1.693 64.845 63.200 -0.081 0.000 1.056 11 S HN 1.555 nan 8.310 nan 0.000 0.494 12 G N 0.531 109.308 108.800 -0.039 0.000 2.708 12 G HA2 0.615 4.575 3.960 -0.001 0.000 0.289 12 G HA3 0.615 4.575 3.960 -0.001 0.000 0.289 12 G C -1.238 173.665 174.900 0.006 0.000 1.416 12 G CA -0.495 44.586 45.100 -0.032 0.000 0.829 12 G HN 0.596 nan 8.290 nan 0.000 0.480 13 S N 0.677 116.381 115.700 0.006 0.000 2.651 13 S HA 0.669 5.138 4.470 -0.001 0.000 0.291 13 S C -2.448 172.167 174.600 0.025 0.000 1.141 13 S CA -0.879 57.337 58.200 0.026 0.000 1.027 13 S CB 1.777 64.989 63.200 0.021 0.000 1.043 13 S HN 0.392 nan 8.310 nan 0.000 0.530 14 P HA 0.180 nan 4.420 nan 0.000 0.264 14 P C 0.893 178.222 177.300 0.048 0.000 1.183 14 P CA 0.953 64.090 63.100 0.062 0.000 0.763 14 P CB 0.155 31.890 31.700 0.058 0.000 0.807 15 G N 1.233 110.074 108.800 0.068 0.000 2.299 15 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.237 15 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.237 15 G C 0.381 175.277 174.900 -0.007 0.000 1.027 15 G CA 0.145 45.271 45.100 0.042 0.000 0.619 15 G HN 0.670 nan 8.290 nan 0.000 0.513 16 Q N 0.906 120.694 119.800 -0.021 0.000 2.443 16 Q HA 0.558 4.898 4.340 -0.001 0.000 0.232 16 Q C -0.233 175.714 176.000 -0.088 0.000 1.026 16 Q CA 0.698 56.473 55.803 -0.047 0.000 0.924 16 Q CB 0.461 29.175 28.738 -0.040 0.000 1.256 16 Q HN 0.264 nan 8.270 nan 0.000 0.519 17 T N 2.895 117.391 114.554 -0.098 0.000 2.823 17 T HA 0.629 4.978 4.350 -0.001 0.000 0.279 17 T C -0.731 173.885 174.700 -0.139 0.000 0.998 17 T CA -0.467 61.552 62.100 -0.135 0.000 0.994 17 T CB 0.575 69.370 68.868 -0.122 0.000 0.960 17 T HN 0.459 nan 8.240 nan 0.000 0.448 18 I N 1.868 122.329 120.570 -0.182 0.000 2.722 18 I HA 0.439 4.608 4.170 -0.001 0.000 0.295 18 I C -0.766 175.222 176.117 -0.215 0.000 1.161 18 I CA -0.603 60.589 61.300 -0.180 0.000 1.032 18 I CB 2.591 40.479 38.000 -0.188 0.000 1.244 18 I HN 0.562 nan 8.210 nan 0.000 0.421 19 T N 6.575 121.020 114.554 -0.181 0.000 2.881 19 T HA 0.585 4.935 4.350 -0.001 0.000 0.290 19 T C -0.517 174.085 174.700 -0.164 0.000 1.000 19 T CA -0.337 61.649 62.100 -0.190 0.000 0.978 19 T CB 1.460 70.244 68.868 -0.140 0.000 0.997 19 T HN 0.228 nan 8.240 nan 0.000 0.443 20 I N 3.250 123.696 120.570 -0.207 0.000 2.339 20 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 20 I C 0.798 176.930 176.117 0.025 0.000 0.994 20 I CA -0.596 60.641 61.300 -0.104 0.000 1.191 20 I CB 1.487 39.401 38.000 -0.143 0.000 1.343 20 I HN 0.668 nan 8.210 nan 0.000 0.458 21 S N 4.725 120.487 115.700 0.104 0.000 2.672 21 S HA 0.507 4.977 4.470 -0.001 0.000 0.276 21 S C -0.387 174.385 174.600 0.287 0.000 1.207 21 S CA -0.661 57.644 58.200 0.175 0.000 1.002 21 S CB 1.831 65.087 63.200 0.094 0.000 0.998 21 S HN 0.773 nan 8.310 nan 0.000 0.542 22 c N 3.545 122.309 118.600 0.273 0.000 3.078 22 c HA 0.504 5.074 4.570 -0.001 0.000 0.320 22 c C -0.714 173.440 174.090 0.107 0.000 1.039 22 c CA -0.724 55.715 56.329 0.183 0.000 1.386 22 c CB -0.940 41.638 42.510 0.114 0.000 1.836 22 c HN 0.939 nan 8.230 nan 0.000 0.514 23 N N 2.470 121.219 118.700 0.082 0.000 2.434 23 N HA 0.677 5.416 4.740 -0.001 0.000 0.272 23 N C 0.296 175.834 175.510 0.047 0.000 1.040 23 N CA 0.741 53.828 53.050 0.062 0.000 0.956 23 N CB 1.843 40.364 38.487 0.056 0.000 1.108 23 N HN 0.909 nan 8.380 nan 0.000 0.481 24 G N 0.792 109.618 108.800 0.042 0.000 3.247 24 G HA2 0.565 4.525 3.960 -0.001 0.000 0.199 24 G HA3 0.565 4.525 3.960 -0.001 0.000 0.199 24 G C -0.862 174.059 174.900 0.035 0.000 1.172 24 G CA -0.233 44.889 45.100 0.036 0.000 0.844 24 G HN 0.609 nan 8.290 nan 0.000 0.619 25 T N -2.465 112.111 114.554 0.036 0.000 2.864 25 T HA 0.555 4.904 4.350 -0.001 0.000 0.289 25 T C 0.110 174.828 174.700 0.029 0.000 1.082 25 T CA 0.260 62.379 62.100 0.030 0.000 1.009 25 T CB 1.199 70.085 68.868 0.030 0.000 1.234 25 T HN 1.230 nan 8.240 nan 0.000 0.526 26 S N 0.356 116.063 115.700 0.013 0.000 2.670 26 S HA 0.436 4.906 4.470 -0.001 0.000 0.328 26 S C 1.724 176.317 174.600 -0.011 0.000 1.179 26 S CA -0.107 58.087 58.200 -0.010 0.000 1.194 26 S CB -0.887 62.299 63.200 -0.023 0.000 1.359 26 S HN 2.217 nan 8.310 nan 0.000 0.555 27 G N 3.286 112.117 108.800 0.051 0.000 2.300 27 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.267 27 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.267 27 G C 0.905 175.771 174.900 -0.056 0.000 0.980 27 G CA 0.394 45.499 45.100 0.009 0.000 0.635 27 G HN 1.297 nan 8.290 nan 0.000 0.552 28 G N -1.106 107.639 108.800 -0.093 0.000 2.838 28 G HA2 0.503 4.463 3.960 -0.001 0.000 0.210 28 G HA3 0.503 4.463 3.960 -0.001 0.000 0.210 28 G C 0.261 174.673 174.900 -0.814 0.000 1.153 28 G CA 0.463 45.301 45.100 -0.437 0.000 0.778 28 G HN 0.538 nan 8.290 nan 0.000 0.539 29 F N -1.138 118.818 119.950 0.010 0.000 2.686 29 F HA 0.382 4.908 4.527 -0.001 0.000 0.311 29 F C -1.308 174.507 175.800 0.025 0.000 1.128 29 F CA -1.318 56.690 58.000 0.014 0.000 0.946 29 F CB 1.571 40.576 39.000 0.007 0.000 1.336 29 F HN -0.213 nan 8.300 nan 0.000 0.457 30 D N 0.298 120.841 120.400 0.237 0.000 3.133 30 D HA 0.307 4.947 4.640 -0.001 0.000 0.288 30 D C -0.565 175.833 176.300 0.163 0.000 1.346 30 D CA 0.058 54.156 54.000 0.163 0.000 0.934 30 D CB 0.575 41.453 40.800 0.129 0.000 1.042 30 D HN 0.327 nan 8.370 nan 0.000 0.506 31 S N 0.182 115.975 115.700 0.155 0.000 2.474 31 S HA 0.211 4.681 4.470 -0.001 0.000 0.224 31 S C -0.066 174.571 174.600 0.062 0.000 1.209 31 S CA -0.515 57.745 58.200 0.101 0.000 1.212 31 S CB 0.714 63.930 63.200 0.026 0.000 1.137 31 S HN 0.048 nan 8.310 nan 0.000 0.446 32 V N 2.993 122.957 119.914 0.084 0.000 2.439 32 V HA 0.670 4.790 4.120 -0.001 0.000 0.282 32 V C 0.349 176.470 176.094 0.045 0.000 1.039 32 V CA -0.348 61.962 62.300 0.017 0.000 0.913 32 V CB 1.527 33.375 31.823 0.042 0.000 0.983 32 V HN 0.672 nan 8.190 nan 0.000 0.460 33 S N 2.850 118.504 115.700 -0.075 0.000 2.632 33 S HA 0.826 5.296 4.470 -0.001 0.000 0.289 33 S C -1.644 172.778 174.600 -0.298 0.000 1.115 33 S CA -0.871 57.291 58.200 -0.063 0.000 0.889 33 S CB 1.805 64.981 63.200 -0.040 0.000 1.116 33 S HN 0.550 nan 8.310 nan 0.000 0.486 34 W N 0.167 121.269 121.300 -0.329 0.000 2.957 34 W HA 0.623 5.283 4.660 -0.001 0.000 0.336 34 W C -1.758 174.530 176.519 -0.385 0.000 1.087 34 W CA -0.514 56.744 57.345 -0.146 0.000 1.235 34 W CB 1.422 30.908 29.460 0.044 0.000 1.399 34 W HN 0.664 nan 8.180 nan 0.000 0.480 35 Y N 1.518 122.096 120.300 0.462 0.000 2.446 35 Y HA 0.398 4.947 4.550 -0.001 0.000 0.345 35 Y C 0.073 176.081 175.900 0.180 0.000 0.984 35 Y CA -1.277 57.003 58.100 0.300 0.000 1.058 35 Y CB 2.052 40.689 38.460 0.295 0.000 1.220 35 Y HN 0.284 nan 8.280 nan 0.000 0.455 36 Q N 3.197 123.035 119.800 0.064 0.000 2.307 36 Q HA 0.328 4.668 4.340 -0.001 0.000 0.262 36 Q C -1.351 174.590 176.000 -0.099 0.000 0.961 36 Q CA -0.822 54.777 55.803 -0.339 0.000 0.882 36 Q CB 1.555 30.043 28.738 -0.416 0.000 1.264 36 Q HN 0.815 nan 8.270 nan 0.000 0.446 37 Q N 2.783 122.527 119.800 -0.093 0.000 2.347 37 Q HA 0.361 4.700 4.340 -0.001 0.000 0.265 37 Q C -1.349 174.654 176.000 0.004 0.000 1.024 37 Q CA -0.380 55.443 55.803 0.033 0.000 0.731 37 Q CB 1.562 30.412 28.738 0.186 0.000 1.245 37 Q HN 0.692 nan 8.270 nan 0.000 0.472 38 S N 4.236 119.939 115.700 0.005 0.000 2.632 38 S HA 0.439 4.908 4.470 -0.001 0.000 0.267 38 S C -2.395 172.234 174.600 0.048 0.000 1.276 38 S CA -1.001 57.218 58.200 0.031 0.000 0.998 38 S CB 0.646 63.868 63.200 0.036 0.000 0.953 38 S HN 0.599 nan 8.310 nan 0.000 0.547 39 P HA 0.104 nan 4.420 nan 0.000 0.263 39 P C 0.591 177.920 177.300 0.049 0.000 1.195 39 P CA 0.753 63.891 63.100 0.064 0.000 0.762 39 P CB -0.261 31.484 31.700 0.075 0.000 0.799 40 G N 2.279 111.104 108.800 0.042 0.000 2.273 40 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 40 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 40 G C -0.029 174.884 174.900 0.021 0.000 1.047 40 G CA 0.252 45.369 45.100 0.029 0.000 0.869 40 G HN 0.608 nan 8.290 nan 0.000 0.502 41 K N -1.184 119.228 120.400 0.019 0.000 2.283 41 K HA 0.839 5.159 4.320 -0.001 0.000 0.257 41 K C -0.169 176.432 176.600 0.001 0.000 1.066 41 K CA -0.474 55.820 56.287 0.012 0.000 0.891 41 K CB 1.576 34.086 32.500 0.018 0.000 1.438 41 K HN 0.638 nan 8.250 nan 0.000 0.464 42 A N 1.591 124.408 122.820 -0.004 0.000 2.317 42 A HA 0.593 4.913 4.320 -0.001 0.000 0.327 42 A C -2.457 175.124 177.584 -0.004 0.000 1.178 42 A CA -1.530 50.495 52.037 -0.019 0.000 0.817 42 A CB 0.007 18.993 19.000 -0.023 0.000 1.189 42 A HN 0.361 nan 8.150 nan 0.000 0.489 43 P HA 0.100 nan 4.420 nan 0.000 0.269 43 P C -0.581 176.773 177.300 0.090 0.000 1.200 43 P CA 0.242 63.367 63.100 0.040 0.000 0.779 43 P CB 0.331 32.011 31.700 -0.033 0.000 0.841 44 K N 0.737 121.234 120.400 0.161 0.000 2.535 44 K HA 0.350 4.669 4.320 -0.001 0.000 0.250 44 K C -1.310 175.412 176.600 0.204 0.000 0.948 44 K CA -0.817 55.554 56.287 0.141 0.000 0.796 44 K CB 1.443 33.967 32.500 0.040 0.000 1.216 44 K HN 0.121 nan 8.250 nan 0.000 0.432 45 V N 5.349 125.391 119.914 0.213 0.000 2.529 45 V HA 0.023 4.143 4.120 -0.001 0.000 0.292 45 V C 1.122 177.209 176.094 -0.012 0.000 1.028 45 V CA -0.150 62.180 62.300 0.050 0.000 1.074 45 V CB 0.756 32.637 31.823 0.096 0.000 0.958 45 V HN 0.859 nan 8.190 nan 0.000 0.481 46 M N 4.153 123.714 119.600 -0.064 0.000 2.730 46 M HA 0.308 4.787 4.480 -0.001 0.000 0.258 46 M C 0.147 176.450 176.300 0.004 0.000 1.279 46 M CA 0.880 56.123 55.300 -0.095 0.000 1.183 46 M CB 0.383 32.872 32.600 -0.185 0.000 1.291 46 M HN 0.470 nan 8.290 nan 0.000 0.518 47 V N 0.858 120.816 119.914 0.074 0.000 3.049 47 V HA 0.603 4.723 4.120 -0.001 0.000 0.309 47 V C -1.185 175.018 176.094 0.181 0.000 1.148 47 V CA -0.949 61.411 62.300 0.100 0.000 0.990 47 V CB 2.779 34.688 31.823 0.143 0.000 1.039 47 V HN 0.329 nan 8.190 nan 0.000 0.430 48 F N -0.417 119.597 119.950 0.107 0.000 2.664 48 F HA 0.749 5.275 4.527 -0.001 0.000 0.317 48 F C -0.053 175.835 175.800 0.148 0.000 1.108 48 F CA -1.174 56.876 58.000 0.083 0.000 0.957 48 F CB 1.222 40.243 39.000 0.035 0.000 1.365 48 F HN 0.474 nan 8.300 nan 0.000 0.475 49 D N 1.222 121.837 120.400 0.357 0.000 2.737 49 D HA -0.154 4.485 4.640 -0.001 0.000 0.233 49 D C 0.986 177.407 176.300 0.202 0.000 1.155 49 D CA 1.296 55.451 54.000 0.259 0.000 0.667 49 D CB -1.056 39.908 40.800 0.273 0.000 1.060 49 D HN 0.957 nan 8.370 nan 0.000 0.427 50 V N -2.403 117.615 119.914 0.173 0.000 0.508 50 V HA -0.441 3.679 4.120 -0.001 0.000 0.092 50 V C 1.766 177.919 176.094 0.099 0.000 2.282 50 V CA 2.826 65.225 62.300 0.164 0.000 3.591 50 V CB -1.683 30.217 31.823 0.127 0.000 0.878 50 V HN 0.636 nan 8.190 nan 0.000 0.919 51 S N -1.149 114.549 115.700 -0.003 0.000 2.666 51 S HA 0.347 4.817 4.470 -0.001 0.000 0.239 51 S C 0.063 174.462 174.600 -0.334 0.000 1.031 51 S CA 0.141 58.247 58.200 -0.156 0.000 1.015 51 S CB 0.128 63.205 63.200 -0.204 0.000 0.981 51 S HN 0.831 nan 8.310 nan 0.000 0.547 52 H N 1.758 120.607 119.070 -0.369 0.000 2.467 52 H HA 0.615 5.170 4.556 -0.001 0.000 0.331 52 H C -0.029 174.914 175.328 -0.642 0.000 1.120 52 H CA -0.343 55.343 56.048 -0.604 0.000 1.270 52 H CB 0.814 29.962 29.762 -1.023 0.000 1.466 52 H HN 0.133 nan 8.280 nan 0.000 0.504 53 R N 3.449 123.800 120.500 -0.249 0.000 2.343 53 R HA 0.294 4.634 4.340 -0.001 0.000 0.320 53 R C -2.468 173.888 176.300 0.094 0.000 0.956 53 R CA -1.995 54.061 56.100 -0.074 0.000 0.836 53 R CB 1.085 31.375 30.300 -0.017 0.000 1.151 53 R HN 0.502 nan 8.270 nan 0.000 0.450 54 P HA -0.104 nan 4.420 nan 0.000 0.267 54 P C -0.221 177.174 177.300 0.158 0.000 1.201 54 P CA 0.061 63.344 63.100 0.304 0.000 0.775 54 P CB 0.570 32.407 31.700 0.228 0.000 0.854 55 S N 1.195 116.977 115.700 0.135 0.000 2.537 55 S HA 0.352 4.822 4.470 -0.001 0.000 0.286 55 S C 1.230 175.871 174.600 0.067 0.000 1.299 55 S CA 0.821 59.075 58.200 0.089 0.000 1.067 55 S CB -1.170 62.075 63.200 0.075 0.000 0.864 55 S HN 0.903 nan 8.310 nan 0.000 0.494 56 G N 3.917 112.751 108.800 0.057 0.000 2.137 56 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.237 56 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.237 56 G C -0.091 174.833 174.900 0.041 0.000 1.002 56 G CA 0.116 45.244 45.100 0.047 0.000 0.702 56 G HN 0.714 nan 8.290 nan 0.000 0.515 57 I N 0.980 121.575 120.570 0.042 0.000 2.433 57 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 57 I C 0.963 177.118 176.117 0.064 0.000 1.001 57 I CA -0.804 60.510 61.300 0.023 0.000 1.119 57 I CB 1.859 39.850 38.000 -0.015 0.000 1.289 57 I HN 0.159 nan 8.210 nan 0.000 0.438 58 S N 3.929 119.694 115.700 0.110 0.000 2.558 58 S HA -0.041 4.429 4.470 -0.001 0.000 0.293 58 S C 1.195 175.895 174.600 0.166 0.000 1.292 58 S CA -0.170 58.130 58.200 0.166 0.000 1.063 58 S CB 0.229 63.581 63.200 0.253 0.000 0.831 58 S HN 0.600 nan 8.310 nan 0.000 0.499 59 N N 3.813 122.566 118.700 0.089 0.000 2.430 59 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 59 N C 1.405 176.925 175.510 0.016 0.000 1.032 59 N CA 0.874 53.950 53.050 0.043 0.000 0.893 59 N CB -0.173 38.323 38.487 0.016 0.000 0.957 59 N HN 0.558 nan 8.380 nan 0.000 0.442 60 R N -0.577 119.934 120.500 0.019 0.000 2.285 60 R HA 0.026 4.366 4.340 -0.001 0.000 0.213 60 R C -0.283 175.831 176.300 -0.310 0.000 1.068 60 R CA 0.466 56.468 56.100 -0.162 0.000 1.004 60 R CB -0.134 30.005 30.300 -0.268 0.000 0.873 60 R HN 0.168 nan 8.270 nan 0.000 0.467 61 F N 0.023 119.912 119.950 -0.101 0.000 2.427 61 F HA 0.267 4.794 4.527 -0.001 0.000 0.346 61 F C 0.362 176.078 175.800 -0.140 0.000 1.120 61 F CA -0.594 57.332 58.000 -0.122 0.000 1.033 61 F CB 1.870 40.825 39.000 -0.074 0.000 1.126 61 F HN -0.260 nan 8.300 nan 0.000 0.462 62 S N 2.313 117.975 115.700 -0.064 0.000 2.549 62 S HA 0.896 5.366 4.470 -0.001 0.000 0.280 62 S C -0.740 173.762 174.600 -0.163 0.000 1.109 62 S CA -0.499 57.636 58.200 -0.107 0.000 0.905 62 S CB 1.719 64.845 63.200 -0.125 0.000 1.081 62 S HN 0.932 nan 8.310 nan 0.000 0.477 63 G N 1.392 110.117 108.800 -0.125 0.000 2.566 63 G HA2 0.669 4.629 3.960 -0.001 0.000 0.311 63 G HA3 0.669 4.629 3.960 -0.001 0.000 0.311 63 G C -0.563 174.316 174.900 -0.036 0.000 1.322 63 G CA -0.263 44.780 45.100 -0.095 0.000 0.969 63 G HN 1.333 nan 8.290 nan 0.000 0.490 64 S N 0.811 116.515 115.700 0.007 0.000 2.806 64 S HA 0.882 5.352 4.470 -0.001 0.000 0.306 64 S C -1.067 173.582 174.600 0.082 0.000 1.167 64 S CA -0.846 57.368 58.200 0.023 0.000 0.847 64 S CB 2.703 65.896 63.200 -0.011 0.000 1.216 64 S HN 0.705 nan 8.310 nan 0.000 0.532 65 K N -0.131 120.306 120.400 0.062 0.000 2.572 65 K HA 0.489 4.808 4.320 -0.001 0.000 0.263 65 K C -2.113 174.516 176.600 0.049 0.000 0.932 65 K CA -0.219 56.114 56.287 0.077 0.000 0.838 65 K CB 2.037 34.590 32.500 0.089 0.000 1.366 65 K HN 0.781 nan 8.250 nan 0.000 0.425 66 S N 1.800 117.529 115.700 0.048 0.000 2.720 66 S HA 0.576 5.046 4.470 -0.001 0.000 0.278 66 S C 0.258 174.877 174.600 0.031 0.000 1.172 66 S CA 0.687 58.906 58.200 0.031 0.000 1.019 66 S CB 0.837 64.051 63.200 0.023 0.000 1.049 66 S HN 1.075 nan 8.310 nan 0.000 0.483 67 G N 5.328 114.142 108.800 0.023 0.000 2.634 67 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.318 67 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.318 67 G C 0.499 175.415 174.900 0.026 0.000 1.207 67 G CA 0.753 45.864 45.100 0.018 0.000 0.987 67 G HN 0.707 nan 8.290 nan 0.000 0.547 68 N N 1.874 120.591 118.700 0.028 0.000 2.236 68 N HA 0.179 4.919 4.740 -0.001 0.000 0.196 68 N C 0.318 175.857 175.510 0.049 0.000 1.114 68 N CA 1.238 54.308 53.050 0.035 0.000 0.859 68 N CB 0.525 39.029 38.487 0.028 0.000 0.982 68 N HN 0.787 nan 8.380 nan 0.000 0.493 69 T N -0.754 113.834 114.554 0.056 0.000 2.779 69 T HA 0.784 5.134 4.350 -0.001 0.000 0.280 69 T C 0.030 174.792 174.700 0.105 0.000 0.987 69 T CA -0.890 61.256 62.100 0.076 0.000 0.966 69 T CB 2.520 71.428 68.868 0.066 0.000 0.933 69 T HN 0.071 nan 8.240 nan 0.000 0.442 70 A N 2.765 125.679 122.820 0.155 0.000 2.288 70 A HA 0.956 5.276 4.320 -0.001 0.000 0.328 70 A C -0.004 177.790 177.584 0.350 0.000 1.123 70 A CA -0.874 51.308 52.037 0.242 0.000 0.861 70 A CB 1.038 20.210 19.000 0.288 0.000 1.272 70 A HN 1.152 nan 8.150 nan 0.000 0.490 71 S N -0.613 115.284 115.700 0.330 0.000 2.537 71 S HA 0.600 5.069 4.470 -0.001 0.000 0.270 71 S C -1.393 173.055 174.600 -0.252 0.000 1.142 71 S CA -0.579 57.705 58.200 0.140 0.000 0.870 71 S CB 1.297 64.507 63.200 0.017 0.000 1.112 71 S HN 1.207 nan 8.310 nan 0.000 0.466 72 L N 1.722 122.477 121.223 -0.780 0.000 2.305 72 L HA 0.736 5.075 4.340 -0.001 0.000 0.284 72 L C -0.637 175.898 176.870 -0.558 0.000 1.013 72 L CA 0.274 54.496 54.840 -1.030 0.000 0.819 72 L CB 1.421 42.391 42.059 -1.815 0.000 1.227 72 L HN 0.878 nan 8.230 nan 0.000 0.417 73 T N 6.646 120.958 114.554 -0.403 0.000 2.797 73 T HA 0.607 4.956 4.350 -0.001 0.000 0.279 73 T C -0.203 174.268 174.700 -0.381 0.000 0.991 73 T CA -0.089 61.817 62.100 -0.324 0.000 0.979 73 T CB 0.658 69.387 68.868 -0.231 0.000 0.943 73 T HN 0.431 nan 8.240 nan 0.000 0.444 74 I N 3.768 124.078 120.570 -0.433 0.000 2.405 74 I HA 0.275 4.445 4.170 -0.001 0.000 0.280 74 I C 0.477 176.333 176.117 -0.435 0.000 1.027 74 I CA -0.716 60.222 61.300 -0.603 0.000 1.161 74 I CB 1.249 38.830 38.000 -0.699 0.000 1.300 74 I HN 0.586 nan 8.210 nan 0.000 0.463 75 S N 3.755 119.225 115.700 -0.384 0.000 2.525 75 S HA 0.612 5.082 4.470 -0.001 0.000 0.278 75 S C 0.781 175.227 174.600 -0.258 0.000 1.234 75 S CA -0.126 57.919 58.200 -0.259 0.000 1.058 75 S CB 1.548 64.634 63.200 -0.189 0.000 0.983 75 S HN 1.087 nan 8.310 nan 0.000 0.495 76 G N 2.675 111.370 108.800 -0.174 0.000 2.367 76 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.295 76 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.295 76 G C -0.137 174.648 174.900 -0.191 0.000 1.019 76 G CA -0.260 44.773 45.100 -0.112 0.000 1.224 76 G HN 0.904 nan 8.290 nan 0.000 0.510 77 L N 1.297 122.423 121.223 -0.161 0.000 2.615 77 L HA 0.065 4.405 4.340 -0.001 0.000 0.284 77 L C 0.985 177.918 176.870 0.104 0.000 1.237 77 L CA 0.261 55.021 54.840 -0.135 0.000 0.905 77 L CB 0.232 42.247 42.059 -0.074 0.000 1.149 77 L HN 0.441 nan 8.230 nan 0.000 0.499 78 H N 3.280 122.347 119.070 -0.005 0.000 2.651 78 H HA 0.273 4.829 4.556 -0.001 0.000 0.353 78 H C 0.966 176.328 175.328 0.058 0.000 1.178 78 H CA -1.080 54.986 56.048 0.030 0.000 1.224 78 H CB 1.037 30.827 29.762 0.046 0.000 1.702 78 H HN 0.484 nan 8.280 nan 0.000 0.550 79 I N -0.671 120.016 120.570 0.195 0.000 2.335 79 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 79 I C 1.657 177.873 176.117 0.164 0.000 1.129 79 I CA 1.380 62.770 61.300 0.150 0.000 1.402 79 I CB -0.367 37.702 38.000 0.114 0.000 1.069 79 I HN 0.479 nan 8.210 nan 0.000 0.424 80 E N 1.435 121.748 120.200 0.188 0.000 2.267 80 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 80 E C 1.082 177.807 176.600 0.208 0.000 0.998 80 E CA 1.378 57.885 56.400 0.179 0.000 0.830 80 E CB -0.672 29.139 29.700 0.186 0.000 0.751 80 E HN 0.607 nan 8.360 nan 0.000 0.491 81 D N 1.317 121.860 120.400 0.237 0.000 2.312 81 D HA -0.050 4.590 4.640 -0.001 0.000 0.211 81 D C 0.635 177.139 176.300 0.340 0.000 0.964 81 D CA 0.354 54.551 54.000 0.328 0.000 0.877 81 D CB -0.191 40.743 40.800 0.223 0.000 0.924 81 D HN 0.342 nan 8.370 nan 0.000 0.515 82 E N -0.056 120.282 120.200 0.230 0.000 2.467 82 E HA 0.260 4.610 4.350 -0.001 0.000 0.264 82 E C 0.609 177.343 176.600 0.223 0.000 1.020 82 E CA 0.517 57.042 56.400 0.208 0.000 0.945 82 E CB 0.341 30.135 29.700 0.156 0.000 0.942 82 E HN 0.200 nan 8.360 nan 0.000 0.449 83 G N 2.863 111.794 108.800 0.217 0.000 2.325 83 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.285 83 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.285 83 G C -1.656 173.346 174.900 0.171 0.000 1.303 83 G CA -0.578 44.608 45.100 0.144 0.000 0.970 83 G HN 0.549 nan 8.290 nan 0.000 0.490 84 D N -0.214 120.211 120.400 0.041 0.000 2.181 84 D HA 0.683 5.323 4.640 -0.001 0.000 0.248 84 D C -1.003 175.186 176.300 -0.184 0.000 1.020 84 D CA 0.224 54.209 54.000 -0.025 0.000 0.891 84 D CB 1.360 42.114 40.800 -0.077 0.000 1.187 84 D HN 0.314 nan 8.370 nan 0.000 0.443 85 Y N 0.442 120.566 120.300 -0.292 0.000 2.425 85 Y HA 0.487 5.037 4.550 -0.001 0.000 0.344 85 Y C -0.681 175.077 175.900 -0.238 0.000 0.969 85 Y CA -0.901 57.168 58.100 -0.053 0.000 1.052 85 Y CB 1.345 39.898 38.460 0.156 0.000 1.215 85 Y HN 0.170 nan 8.280 nan 0.000 0.451 86 F N 2.206 122.441 119.950 0.475 0.000 2.518 86 F HA 0.544 5.070 4.527 -0.001 0.000 0.323 86 F C 0.068 176.015 175.800 0.245 0.000 1.129 86 F CA -1.226 56.994 58.000 0.367 0.000 0.920 86 F CB 1.073 40.279 39.000 0.344 0.000 1.160 86 F HN 0.559 nan 8.300 nan 0.000 0.440 87 c N 1.055 119.607 118.600 -0.081 0.000 2.443 87 c HA 0.916 5.485 4.570 -0.001 0.000 0.369 87 c C 0.175 174.158 174.090 -0.178 0.000 1.241 87 c CA -0.621 55.290 56.329 -0.697 0.000 2.413 87 c CB 0.547 42.251 42.510 -1.343 0.000 2.451 87 c HN 0.955 nan 8.230 nan 0.000 0.595 88 S N 0.667 116.196 115.700 -0.285 0.000 2.579 88 S HA 0.771 5.241 4.470 -0.001 0.000 0.272 88 S C -0.942 173.490 174.600 -0.279 0.000 1.141 88 S CA -0.265 57.712 58.200 -0.372 0.000 0.843 88 S CB 1.478 64.178 63.200 -0.834 0.000 1.122 88 S HN 1.590 nan 8.310 nan 0.000 0.468 89 S N 0.601 116.149 115.700 -0.253 0.000 2.595 89 S HA 0.683 5.152 4.470 -0.001 0.000 0.281 89 S C -1.080 173.407 174.600 -0.189 0.000 1.117 89 S CA -0.725 57.380 58.200 -0.157 0.000 0.873 89 S CB 1.195 64.353 63.200 -0.071 0.000 1.108 89 S HN 0.996 nan 8.310 nan 0.000 0.477 90 L N 3.663 124.762 121.223 -0.206 0.000 2.461 90 L HA 0.544 4.884 4.340 -0.001 0.000 0.272 90 L C 0.587 177.250 176.870 -0.347 0.000 1.197 90 L CA 0.838 55.467 54.840 -0.352 0.000 0.836 90 L CB 0.900 42.642 42.059 -0.529 0.000 1.105 90 L HN 0.911 nan 8.230 nan 0.000 0.477 91 T N -0.428 113.942 114.554 -0.307 0.000 2.940 91 T HA 0.426 4.776 4.350 -0.001 0.000 0.288 91 T C 0.286 174.956 174.700 -0.051 0.000 1.045 91 T CA -0.091 61.960 62.100 -0.081 0.000 1.018 91 T CB 1.247 70.105 68.868 -0.017 0.000 1.151 91 T HN 0.657 nan 8.240 nan 0.000 0.529 92 D N -0.515 120.039 120.400 0.256 0.000 2.319 92 D HA 0.055 4.695 4.640 -0.001 0.000 0.230 92 D C 0.998 177.377 176.300 0.130 0.000 1.094 92 D CA -0.167 54.031 54.000 0.330 0.000 0.856 92 D CB -0.187 40.804 40.800 0.319 0.000 0.915 92 D HN 0.596 nan 8.370 nan 0.000 0.517 93 R N -0.128 120.403 120.500 0.053 0.000 2.546 93 R HA 0.249 4.589 4.340 -0.001 0.000 0.320 93 R C -0.448 175.842 176.300 -0.017 0.000 1.021 93 R CA -0.267 55.845 56.100 0.021 0.000 1.088 93 R CB 0.269 30.578 30.300 0.014 0.000 1.278 93 R HN -0.096 nan 8.270 nan 0.000 0.557 94 S N 2.086 117.754 115.700 -0.054 0.000 3.488 94 S HA -0.120 4.350 4.470 -0.001 0.000 0.492 94 S C -0.547 173.993 174.600 -0.100 0.000 0.779 94 S CA 0.571 58.708 58.200 -0.104 0.000 1.378 94 S CB -0.540 62.620 63.200 -0.067 0.000 0.924 94 S HN 0.298 nan 8.310 nan 0.000 0.719 95 R N 1.079 121.506 120.500 -0.122 0.000 2.803 95 R HA 0.803 5.142 4.340 -0.001 0.000 0.276 95 R C 0.031 176.230 176.300 -0.168 0.000 0.978 95 R CA -0.844 55.143 56.100 -0.189 0.000 0.939 95 R CB 1.510 31.675 30.300 -0.226 0.000 1.179 95 R HN 0.630 nan 8.270 nan 0.000 0.472 96 I N 0.844 121.264 120.570 -0.251 0.000 2.802 96 I HA 0.524 4.693 4.170 -0.001 0.000 0.298 96 I C -1.431 174.508 176.117 -0.296 0.000 1.176 96 I CA -0.862 60.347 61.300 -0.151 0.000 1.025 96 I CB 1.723 39.685 38.000 -0.063 0.000 1.243 96 I HN 0.380 nan 8.210 nan 0.000 0.424 97 F N 3.685 123.620 119.950 -0.025 0.000 2.507 97 F HA 0.688 5.215 4.527 -0.001 0.000 0.327 97 F C 1.016 176.843 175.800 0.046 0.000 1.068 97 F CA -0.371 57.630 58.000 0.002 0.000 0.965 97 F CB 1.805 40.787 39.000 -0.031 0.000 1.192 97 F HN 0.439 nan 8.300 nan 0.000 0.476 98 G N 0.096 109.068 108.800 0.287 0.000 2.599 98 G HA2 0.372 4.332 3.960 -0.001 0.000 0.264 98 G HA3 0.372 4.332 3.960 -0.001 0.000 0.264 98 G C 0.977 176.070 174.900 0.322 0.000 1.200 98 G CA -0.223 45.010 45.100 0.223 0.000 0.896 98 G HN 0.925 nan 8.290 nan 0.000 0.536 99 G N -0.934 107.999 108.800 0.221 0.000 2.448 99 G HA2 0.417 4.377 3.960 -0.001 0.000 0.219 99 G HA3 0.417 4.377 3.960 -0.001 0.000 0.219 99 G C 1.039 176.096 174.900 0.262 0.000 1.127 99 G CA 1.063 46.294 45.100 0.219 0.000 0.766 99 G HN 2.051 nan 8.290 nan 0.000 0.552 100 G N -2.500 106.382 108.800 0.137 0.000 2.650 100 G HA2 0.245 4.204 3.960 -0.001 0.000 0.686 100 G HA3 0.245 4.204 3.960 -0.001 0.000 0.686 100 G C -0.669 174.133 174.900 -0.162 0.000 1.205 100 G CA -0.338 44.578 45.100 -0.307 0.000 0.781 100 G HN 0.681 nan 8.290 nan 0.000 0.648 101 T N 1.149 115.580 114.554 -0.206 0.000 2.937 101 T HA 0.491 4.840 4.350 -0.001 0.000 0.297 101 T C 0.119 174.807 174.700 -0.020 0.000 0.991 101 T CA -0.617 61.456 62.100 -0.046 0.000 0.990 101 T CB 1.601 70.489 68.868 0.034 0.000 0.991 101 T HN 0.767 nan 8.240 nan 0.000 0.440 102 K N 3.635 124.027 120.400 -0.015 0.000 2.338 102 K HA 0.428 4.748 4.320 -0.001 0.000 0.290 102 K C -0.540 176.065 176.600 0.009 0.000 1.069 102 K CA -0.375 55.920 56.287 0.013 0.000 0.941 102 K CB 0.261 32.752 32.500 -0.015 0.000 1.023 102 K HN 0.317 nan 8.250 nan 0.000 0.477 103 V N 4.514 124.469 119.914 0.067 0.000 2.432 103 V HA 0.189 4.308 4.120 -0.001 0.000 0.275 103 V C -0.047 176.059 176.094 0.020 0.000 1.043 103 V CA -0.411 61.893 62.300 0.007 0.000 0.925 103 V CB 1.536 33.338 31.823 -0.035 0.000 0.985 103 V HN 0.836 nan 8.190 nan 0.000 0.466 104 T N 4.405 118.943 114.554 -0.028 0.000 2.807 104 T HA 0.434 4.783 4.350 -0.001 0.000 0.279 104 T C -0.275 174.437 174.700 0.019 0.000 0.993 104 T CA -0.334 61.755 62.100 -0.018 0.000 0.970 104 T CB 1.649 70.443 68.868 -0.124 0.000 0.950 104 T HN 0.317 nan 8.240 nan 0.000 0.441 105 V N 5.517 125.477 119.914 0.077 0.000 2.270 105 V HA 0.248 4.368 4.120 -0.001 0.000 0.263 105 V C 0.460 176.646 176.094 0.153 0.000 1.066 105 V CA -0.690 61.664 62.300 0.091 0.000 0.857 105 V CB -0.274 31.608 31.823 0.099 0.000 1.099 105 V HN 0.768 nan 8.190 nan 0.000 0.476 106 L N 3.682 125.002 121.223 0.163 0.000 2.653 106 L HA 0.061 4.401 4.340 -0.001 0.000 0.288 106 L C 1.438 178.425 176.870 0.195 0.000 1.243 106 L CA 0.913 55.923 54.840 0.282 0.000 0.906 106 L CB 0.056 42.242 42.059 0.213 0.000 1.154 106 L HN 0.703 nan 8.230 nan 0.000 0.498 107 G N 2.905 111.804 108.800 0.165 0.000 3.342 107 G HA2 0.208 4.168 3.960 -0.001 0.000 0.252 107 G HA3 0.208 4.168 3.960 -0.001 0.000 0.252 107 G C -0.015 174.817 174.900 -0.112 0.000 1.011 107 G CA 0.024 45.133 45.100 0.015 0.000 0.869 107 G HN 0.670 nan 8.290 nan 0.000 0.514 108 Q N -0.197 119.465 119.800 -0.229 0.000 2.534 108 Q HA 0.524 4.863 4.340 -0.001 0.000 0.290 108 Q C -3.233 172.685 176.000 -0.137 0.000 0.991 108 Q CA -1.831 53.822 55.803 -0.250 0.000 0.783 108 Q CB 1.298 29.792 28.738 -0.407 0.000 1.470 108 Q HN -0.119 nan 8.270 nan 0.000 0.406 109 P HA 0.042 nan 4.420 nan 0.000 0.266 109 P C -0.914 176.460 177.300 0.124 0.000 1.195 109 P CA 0.066 63.188 63.100 0.037 0.000 0.768 109 P CB 0.456 32.168 31.700 0.019 0.000 0.838 110 K N 1.255 121.767 120.400 0.187 0.000 2.414 110 K HA 0.460 4.779 4.320 -0.001 0.000 0.272 110 K C -0.147 176.595 176.600 0.237 0.000 0.993 110 K CA 0.024 56.479 56.287 0.279 0.000 0.964 110 K CB 0.392 33.021 32.500 0.216 0.000 0.925 110 K HN 0.505 nan 8.250 nan 0.000 0.487 111 A N 1.510 124.516 122.820 0.311 0.000 2.402 111 A HA 0.583 4.903 4.320 -0.001 0.000 0.291 111 A C -0.779 176.924 177.584 0.199 0.000 1.051 111 A CA -0.745 51.420 52.037 0.213 0.000 0.716 111 A CB 1.400 20.507 19.000 0.178 0.000 1.223 111 A HN 0.715 nan 8.150 nan 0.000 0.425 112 A N 3.736 126.638 122.820 0.137 0.000 2.351 112 A HA 0.757 5.077 4.320 -0.001 0.000 0.257 112 A C -2.349 175.235 177.584 0.001 0.000 1.087 112 A CA -1.346 50.735 52.037 0.074 0.000 0.798 112 A CB -0.213 18.839 19.000 0.086 0.000 1.033 112 A HN 0.589 nan 8.150 nan 0.000 0.488 113 P HA 0.155 nan 4.420 nan 0.000 0.281 113 P C -0.438 176.857 177.300 -0.008 0.000 1.252 113 P CA -0.081 62.997 63.100 -0.037 0.000 0.778 113 P CB 1.274 32.775 31.700 -0.332 0.000 0.895 114 S N 2.676 118.406 115.700 0.050 0.000 2.448 114 S HA 0.344 4.813 4.470 -0.001 0.000 0.279 114 S C -0.060 174.541 174.600 0.002 0.000 1.195 114 S CA -0.592 57.620 58.200 0.020 0.000 1.051 114 S CB -0.468 62.752 63.200 0.035 0.000 0.948 114 S HN 0.388 nan 8.310 nan 0.000 0.493 115 V N 4.390 124.279 119.914 -0.041 0.000 2.555 115 V HA 0.851 4.970 4.120 -0.001 0.000 0.302 115 V C -0.467 175.576 176.094 -0.085 0.000 1.038 115 V CA -0.178 62.081 62.300 -0.068 0.000 0.887 115 V CB 1.869 33.622 31.823 -0.118 0.000 0.991 115 V HN 0.786 nan 8.190 nan 0.000 0.434 116 T N 7.246 121.745 114.554 -0.093 0.000 2.861 116 T HA 0.671 5.020 4.350 -0.001 0.000 0.287 116 T C -1.092 173.492 174.700 -0.194 0.000 1.003 116 T CA -0.265 61.732 62.100 -0.173 0.000 0.977 116 T CB 1.367 70.121 68.868 -0.191 0.000 0.996 116 T HN 0.961 nan 8.240 nan 0.000 0.448 117 L N 3.797 124.865 121.223 -0.258 0.000 2.343 117 L HA 0.692 5.032 4.340 -0.001 0.000 0.278 117 L C -1.653 175.096 176.870 -0.202 0.000 0.996 117 L CA -0.538 54.219 54.840 -0.137 0.000 0.831 117 L CB 0.341 42.365 42.059 -0.057 0.000 1.232 117 L HN 0.518 nan 8.230 nan 0.000 0.413 118 F N 6.037 126.006 119.950 0.031 0.000 2.379 118 F HA 0.693 5.220 4.527 -0.001 0.000 0.332 118 F C -1.785 174.009 175.800 -0.010 0.000 1.096 118 F CA -1.583 56.427 58.000 0.016 0.000 1.105 118 F CB 0.725 39.722 39.000 -0.006 0.000 1.189 118 F HN 0.434 nan 8.300 nan 0.000 0.515 119 P HA 0.328 nan 4.420 nan 0.000 0.284 119 P C -2.735 174.431 177.300 -0.225 0.000 1.292 119 P CA -1.879 61.160 63.100 -0.101 0.000 0.800 119 P CB 0.014 31.757 31.700 0.073 0.000 1.188 120 P HA 0.082 nan 4.420 nan 0.000 0.271 120 P C -0.017 177.167 177.300 -0.193 0.000 1.216 120 P CA 0.104 62.960 63.100 -0.406 0.000 0.776 120 P CB 0.013 31.325 31.700 -0.648 0.000 0.881 121 S N 1.146 116.775 115.700 -0.117 0.000 2.589 121 S HA 0.062 4.532 4.470 -0.001 0.000 0.265 121 S C 1.237 175.811 174.600 -0.043 0.000 1.342 121 S CA -0.185 57.982 58.200 -0.056 0.000 1.005 121 S CB 0.096 63.262 63.200 -0.057 0.000 0.909 121 S HN 0.344 nan 8.310 nan 0.000 0.555 122 S N 1.060 116.757 115.700 -0.004 0.000 2.423 122 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 122 S C 1.767 176.364 174.600 -0.004 0.000 1.014 122 S CA 1.145 59.352 58.200 0.012 0.000 0.965 122 S CB -0.429 62.788 63.200 0.029 0.000 0.785 122 S HN 0.828 nan 8.310 nan 0.000 0.495 123 E N 1.224 121.415 120.200 -0.016 0.000 2.158 123 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 123 E C 1.979 178.561 176.600 -0.030 0.000 0.982 123 E CA 0.682 57.071 56.400 -0.019 0.000 0.823 123 E CB -0.150 29.538 29.700 -0.021 0.000 0.766 123 E HN 0.620 nan 8.360 nan 0.000 0.468 124 E N 1.551 121.722 120.200 -0.047 0.000 2.072 124 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 124 E C 2.162 178.731 176.600 -0.053 0.000 0.985 124 E CA 0.581 56.944 56.400 -0.061 0.000 0.801 124 E CB 0.021 29.666 29.700 -0.091 0.000 0.750 124 E HN 0.191 nan 8.360 nan 0.000 0.452 125 L N 0.449 121.644 121.223 -0.046 0.000 2.141 125 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 125 L C 2.589 179.461 176.870 0.003 0.000 1.094 125 L CA 1.091 55.919 54.840 -0.019 0.000 0.763 125 L CB -0.304 41.761 42.059 0.009 0.000 0.908 125 L HN 0.210 nan 8.230 nan 0.000 0.437 126 Q N -0.065 119.737 119.800 0.002 0.000 2.167 126 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 126 Q C 2.134 178.133 176.000 -0.002 0.000 0.970 126 Q CA 1.269 57.076 55.803 0.006 0.000 0.855 126 Q CB -0.197 28.544 28.738 0.005 0.000 0.911 126 Q HN 0.511 nan 8.270 nan 0.000 0.438 127 A N 1.047 123.860 122.820 -0.012 0.000 2.255 127 A HA -0.057 4.263 4.320 -0.001 0.000 0.206 127 A C 0.348 177.922 177.584 -0.017 0.000 1.193 127 A CA 0.455 52.482 52.037 -0.017 0.000 0.794 127 A CB -0.399 18.586 19.000 -0.026 0.000 0.794 127 A HN 0.523 nan 8.150 nan 0.000 0.481 128 N N -1.675 117.019 118.700 -0.010 0.000 2.754 128 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 128 N C -0.482 175.019 175.510 -0.016 0.000 1.093 128 N CA 1.577 54.624 53.050 -0.005 0.000 0.699 128 N CB -1.022 37.465 38.487 -0.001 0.000 1.016 128 N HN 0.724 nan 8.380 nan 0.000 0.552 129 K N -0.879 119.501 120.400 -0.034 0.000 2.439 129 K HA 0.903 5.222 4.320 -0.001 0.000 0.260 129 K C -1.294 175.251 176.600 -0.092 0.000 1.032 129 K CA -0.506 55.748 56.287 -0.055 0.000 0.882 129 K CB 2.067 34.530 32.500 -0.061 0.000 1.420 129 K HN 0.080 nan 8.250 nan 0.000 0.455 130 A N 0.809 123.551 122.820 -0.130 0.000 2.480 130 A HA 0.552 4.872 4.320 -0.001 0.000 0.289 130 A C -1.405 176.031 177.584 -0.246 0.000 1.044 130 A CA -0.577 51.320 52.037 -0.234 0.000 0.761 130 A CB 1.561 20.404 19.000 -0.262 0.000 1.289 130 A HN 0.447 nan 8.150 nan 0.000 0.401 131 T N 3.315 117.708 114.554 -0.268 0.000 2.937 131 T HA 0.508 4.857 4.350 -0.001 0.000 0.297 131 T C -0.514 174.061 174.700 -0.207 0.000 0.991 131 T CA -0.350 61.634 62.100 -0.193 0.000 0.990 131 T CB 0.841 69.664 68.868 -0.074 0.000 0.991 131 T HN 0.522 nan 8.240 nan 0.000 0.440 132 L N 3.162 124.251 121.223 -0.224 0.000 2.305 132 L HA 0.636 4.975 4.340 -0.001 0.000 0.281 132 L C -0.392 176.522 176.870 0.074 0.000 1.085 132 L CA -0.932 53.843 54.840 -0.109 0.000 0.813 132 L CB 1.177 43.165 42.059 -0.118 0.000 1.157 132 L HN 0.339 nan 8.230 nan 0.000 0.436 133 V N 2.608 122.617 119.914 0.157 0.000 2.409 133 V HA 0.236 4.356 4.120 -0.001 0.000 0.291 133 V C -0.362 175.833 176.094 0.170 0.000 1.020 133 V CA -0.574 61.780 62.300 0.089 0.000 0.848 133 V CB 1.908 33.770 31.823 0.064 0.000 0.990 133 V HN 0.888 nan 8.190 nan 0.000 0.430 134 c N 7.719 126.380 118.600 0.100 0.000 2.281 134 c HA 0.730 5.300 4.570 -0.001 0.000 0.323 134 c C -0.399 173.668 174.090 -0.038 0.000 1.270 134 c CA -0.500 55.840 56.329 0.019 0.000 1.559 134 c CB -0.795 41.652 42.510 -0.105 0.000 2.239 134 c HN 0.858 nan 8.230 nan 0.000 0.488 135 L N 7.379 128.601 121.223 -0.001 0.000 2.329 135 L HA 0.697 5.037 4.340 -0.001 0.000 0.279 135 L C -0.361 176.528 176.870 0.032 0.000 1.014 135 L CA -0.511 54.346 54.840 0.029 0.000 0.814 135 L CB 1.482 43.601 42.059 0.099 0.000 1.257 135 L HN 0.532 nan 8.230 nan 0.000 0.424 136 I N 2.048 122.667 120.570 0.082 0.000 2.533 136 I HA 0.614 4.784 4.170 -0.001 0.000 0.290 136 I C -0.443 175.868 176.117 0.323 0.000 1.056 136 I CA -0.308 61.073 61.300 0.134 0.000 1.057 136 I CB 2.196 40.225 38.000 0.048 0.000 1.240 136 I HN 0.679 nan 8.210 nan 0.000 0.423 137 S N 1.995 117.896 115.700 0.336 0.000 2.588 137 S HA 0.489 4.959 4.470 -0.001 0.000 0.269 137 S C -0.584 174.144 174.600 0.214 0.000 1.157 137 S CA -0.732 57.606 58.200 0.229 0.000 0.824 137 S CB 2.183 65.445 63.200 0.103 0.000 1.126 137 S HN 0.747 nan 8.310 nan 0.000 0.464 138 D N -0.323 120.089 120.400 0.021 0.000 3.076 138 D HA -0.132 4.508 4.640 -0.001 0.000 0.218 138 D C -0.167 176.181 176.300 0.079 0.000 1.156 138 D CA 1.632 55.645 54.000 0.022 0.000 0.921 138 D CB -1.878 38.955 40.800 0.053 0.000 1.113 138 D HN 0.620 nan 8.370 nan 0.000 0.418 139 F N -0.748 119.204 119.950 0.003 0.000 2.377 139 F HA 0.669 5.195 4.527 -0.001 0.000 0.328 139 F C -0.092 175.811 175.800 0.172 0.000 1.094 139 F CA -1.117 56.830 58.000 -0.088 0.000 1.093 139 F CB 0.904 39.625 39.000 -0.465 0.000 1.214 139 F HN -0.094 nan 8.300 nan 0.000 0.518 140 Y N 2.441 122.887 120.300 0.244 0.000 2.519 140 Y HA 0.448 4.998 4.550 -0.001 0.000 0.336 140 Y C -2.807 173.337 175.900 0.407 0.000 1.089 140 Y CA -2.658 55.619 58.100 0.294 0.000 1.025 140 Y CB 2.311 40.890 38.460 0.199 0.000 1.318 140 Y HN 0.465 nan 8.280 nan 0.000 0.452 141 P HA 0.118 nan 4.420 nan 0.000 0.271 141 P C -0.051 177.034 177.300 -0.358 0.000 1.244 141 P CA 0.108 62.575 63.100 -1.055 0.000 0.793 141 P CB 0.668 31.974 31.700 -0.656 0.000 0.984 142 G N -0.469 107.892 108.800 -0.730 0.000 3.458 142 G HA2 0.458 4.418 3.960 -0.001 0.000 0.256 142 G HA3 0.458 4.418 3.960 -0.001 0.000 0.256 142 G C -0.194 174.569 174.900 -0.229 0.000 0.938 142 G CA -0.075 44.542 45.100 -0.806 0.000 1.890 142 G HN 0.680 nan 8.290 nan 0.000 0.639 143 A N 0.505 123.377 122.820 0.086 0.000 2.429 143 A HA 0.698 5.017 4.320 -0.001 0.000 0.289 143 A C -0.661 176.972 177.584 0.081 0.000 1.043 143 A CA -0.512 51.556 52.037 0.052 0.000 0.722 143 A CB 1.450 20.423 19.000 -0.046 0.000 1.243 143 A HN 1.280 nan 8.150 nan 0.000 0.415 144 V N -0.504 119.404 119.914 -0.010 0.000 2.876 144 V HA 0.887 5.006 4.120 -0.001 0.000 0.312 144 V C -0.282 175.770 176.094 -0.071 0.000 1.085 144 V CA -0.584 61.647 62.300 -0.115 0.000 0.945 144 V CB 1.601 33.194 31.823 -0.384 0.000 1.017 144 V HN 0.699 nan 8.190 nan 0.000 0.428 145 T N 3.044 117.556 114.554 -0.071 0.000 2.767 145 T HA 0.617 4.966 4.350 -0.001 0.000 0.284 145 T C -0.337 174.319 174.700 -0.074 0.000 0.973 145 T CA -0.237 61.835 62.100 -0.045 0.000 0.996 145 T CB 1.330 70.180 68.868 -0.030 0.000 0.927 145 T HN 0.706 nan 8.240 nan 0.000 0.456 146 V N 3.193 123.078 119.914 -0.049 0.000 2.370 146 V HA 0.739 4.858 4.120 -0.001 0.000 0.283 146 V C 0.107 176.171 176.094 -0.051 0.000 1.023 146 V CA -0.804 61.438 62.300 -0.097 0.000 0.857 146 V CB 1.118 32.902 31.823 -0.065 0.000 0.985 146 V HN 1.039 nan 8.190 nan 0.000 0.443 147 A N 5.029 127.773 122.820 -0.127 0.000 2.330 147 A HA 0.801 5.120 4.320 -0.001 0.000 0.313 147 A C -1.295 176.231 177.584 -0.097 0.000 1.124 147 A CA -0.545 51.474 52.037 -0.029 0.000 0.774 147 A CB 0.747 19.738 19.000 -0.015 0.000 1.198 147 A HN 0.772 nan 8.150 nan 0.000 0.465 148 W N 1.257 122.574 121.300 0.028 0.000 2.415 148 W HA 0.688 5.347 4.660 -0.001 0.000 0.355 148 W C 0.215 176.755 176.519 0.035 0.000 1.161 148 W CA -0.179 57.194 57.345 0.046 0.000 1.315 148 W CB 1.512 31.014 29.460 0.069 0.000 1.261 148 W HN 0.531 nan 8.180 nan 0.000 0.636 149 K N 1.284 121.875 120.400 0.318 0.000 2.565 149 K HA 0.529 4.849 4.320 -0.001 0.000 0.251 149 K C -1.158 175.474 176.600 0.054 0.000 0.956 149 K CA -0.826 55.547 56.287 0.144 0.000 0.809 149 K CB 1.884 34.425 32.500 0.067 0.000 1.267 149 K HN 0.437 nan 8.250 nan 0.000 0.438 150 A N 3.605 126.357 122.820 -0.114 0.000 2.415 150 A HA 0.371 4.690 4.320 -0.001 0.000 0.309 150 A C -0.055 177.368 177.584 -0.267 0.000 1.356 150 A CA 0.232 51.945 52.037 -0.540 0.000 0.998 150 A CB -0.273 18.234 19.000 -0.821 0.000 1.145 150 A HN 0.919 nan 8.150 nan 0.000 0.545 151 D N 1.587 121.839 120.400 -0.247 0.000 4.529 151 D HA -0.213 4.427 4.640 -0.001 0.000 0.151 151 D C 1.244 177.521 176.300 -0.038 0.000 0.685 151 D CA 2.292 56.242 54.000 -0.083 0.000 1.198 151 D CB -1.287 39.510 40.800 -0.006 0.000 0.658 151 D HN 0.516 nan 8.370 nan 0.000 0.542 152 S N -0.951 114.740 115.700 -0.014 0.000 2.520 152 S HA 0.302 4.772 4.470 -0.001 0.000 0.219 152 S C 0.328 174.932 174.600 0.006 0.000 1.028 152 S CA 0.058 58.256 58.200 -0.004 0.000 0.921 152 S CB 0.881 64.080 63.200 -0.002 0.000 0.844 152 S HN 0.288 nan 8.310 nan 0.000 0.495 153 S N 3.164 118.870 115.700 0.011 0.000 2.578 153 S HA 0.501 4.971 4.470 -0.001 0.000 0.283 153 S C -2.587 172.031 174.600 0.030 0.000 1.195 153 S CA -1.127 57.087 58.200 0.024 0.000 1.050 153 S CB 1.141 64.362 63.200 0.036 0.000 1.012 153 S HN 0.081 nan 8.310 nan 0.000 0.511 154 P HA 0.296 nan 4.420 nan 0.000 0.272 154 P C -1.287 176.058 177.300 0.075 0.000 1.230 154 P CA -0.360 62.779 63.100 0.066 0.000 0.788 154 P CB 0.468 32.204 31.700 0.059 0.000 0.949 155 V N 2.723 122.705 119.914 0.113 0.000 2.567 155 V HA 0.235 4.354 4.120 -0.001 0.000 0.298 155 V C 0.612 176.769 176.094 0.105 0.000 1.047 155 V CA -0.284 62.074 62.300 0.097 0.000 0.880 155 V CB 1.698 33.580 31.823 0.097 0.000 1.009 155 V HN 0.512 nan 8.190 nan 0.000 0.429 156 K N 2.377 122.818 120.400 0.069 0.000 2.370 156 K HA 0.442 4.762 4.320 -0.001 0.000 0.194 156 K C 0.810 177.427 176.600 0.029 0.000 1.070 156 K CA 0.411 56.737 56.287 0.065 0.000 0.998 156 K CB 1.132 33.669 32.500 0.062 0.000 0.911 156 K HN 0.718 nan 8.250 nan 0.000 0.533 157 A N 0.810 123.638 122.820 0.013 0.000 2.366 157 A HA 0.500 4.819 4.320 -0.001 0.000 0.272 157 A C 0.914 178.472 177.584 -0.044 0.000 1.135 157 A CA 0.557 52.591 52.037 -0.005 0.000 0.804 157 A CB -0.043 18.961 19.000 0.006 0.000 1.064 157 A HN 0.451 nan 8.150 nan 0.000 0.499 158 G N 1.042 109.810 108.800 -0.052 0.000 2.141 158 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.231 158 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.231 158 G C 0.009 174.830 174.900 -0.131 0.000 0.984 158 G CA 0.059 45.105 45.100 -0.090 0.000 0.660 158 G HN 1.385 nan 8.290 nan 0.000 0.525 159 V N 1.355 121.212 119.914 -0.095 0.000 2.370 159 V HA 0.658 4.778 4.120 -0.001 0.000 0.279 159 V C -0.390 175.725 176.094 0.035 0.000 1.029 159 V CA -0.701 61.549 62.300 -0.084 0.000 0.870 159 V CB 1.652 33.461 31.823 -0.023 0.000 0.984 159 V HN 0.275 nan 8.190 nan 0.000 0.451 160 E N 2.698 122.953 120.200 0.091 0.000 2.224 160 E HA 0.565 4.914 4.350 -0.001 0.000 0.265 160 E C -0.808 175.932 176.600 0.234 0.000 0.878 160 E CA -0.478 56.005 56.400 0.137 0.000 0.759 160 E CB 2.322 32.078 29.700 0.093 0.000 1.164 160 E HN 0.580 nan 8.360 nan 0.000 0.414 161 T N 1.619 116.292 114.554 0.198 0.000 2.879 161 T HA 0.361 4.711 4.350 -0.001 0.000 0.290 161 T C 0.133 174.935 174.700 0.170 0.000 0.993 161 T CA -0.708 61.515 62.100 0.205 0.000 0.975 161 T CB 1.340 70.316 68.868 0.180 0.000 0.981 161 T HN 0.519 nan 8.240 nan 0.000 0.439 162 T N 0.901 115.565 114.554 0.183 0.000 2.788 162 T HA 0.393 4.742 4.350 -0.001 0.000 0.287 162 T C 0.374 175.162 174.700 0.146 0.000 1.007 162 T CA -0.548 61.647 62.100 0.159 0.000 1.005 162 T CB 0.415 69.387 68.868 0.172 0.000 1.012 162 T HN 0.389 nan 8.240 nan 0.000 0.530 163 T N 3.593 118.227 114.554 0.134 0.000 2.832 163 T HA 0.392 4.741 4.350 -0.001 0.000 0.296 163 T C -2.320 172.481 174.700 0.167 0.000 0.968 163 T CA -0.690 61.491 62.100 0.135 0.000 1.107 163 T CB 0.517 69.454 68.868 0.116 0.000 0.916 163 T HN 0.535 nan 8.240 nan 0.000 0.517 164 P HA 0.091 nan 4.420 nan 0.000 0.261 164 P C -0.654 176.825 177.300 0.299 0.000 1.173 164 P CA -0.063 63.201 63.100 0.273 0.000 0.760 164 P CB 0.279 32.121 31.700 0.237 0.000 0.783 165 S N 1.850 117.702 115.700 0.253 0.000 2.566 165 S HA 0.455 4.924 4.470 -0.001 0.000 0.298 165 S C -0.483 174.083 174.600 -0.056 0.000 1.083 165 S CA -1.152 57.138 58.200 0.151 0.000 0.978 165 S CB 1.783 65.029 63.200 0.076 0.000 1.073 165 S HN 0.316 nan 8.310 nan 0.000 0.491 166 K N 1.405 121.649 120.400 -0.260 0.000 2.368 166 K HA 0.145 4.465 4.320 -0.001 0.000 0.282 166 K C 0.038 176.461 176.600 -0.294 0.000 1.035 166 K CA -0.060 55.887 56.287 -0.566 0.000 0.973 166 K CB 0.423 32.640 32.500 -0.472 0.000 0.957 166 K HN 0.692 nan 8.250 nan 0.000 0.474 167 Q N 0.622 120.243 119.800 -0.297 0.000 2.308 167 Q HA 0.047 4.387 4.340 -0.001 0.000 0.207 167 Q C 1.313 177.232 176.000 -0.136 0.000 1.035 167 Q CA -0.160 55.543 55.803 -0.167 0.000 1.008 167 Q CB 0.827 29.479 28.738 -0.143 0.000 1.168 167 Q HN 0.819 nan 8.270 nan 0.000 0.565 168 S N -0.067 115.580 115.700 -0.089 0.000 2.481 168 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 168 S C 0.960 175.517 174.600 -0.071 0.000 0.996 168 S CA 1.087 59.245 58.200 -0.070 0.000 0.942 168 S CB -0.272 62.900 63.200 -0.046 0.000 0.768 168 S HN 0.716 nan 8.310 nan 0.000 0.520 169 N N 1.430 120.083 118.700 -0.078 0.000 2.276 169 N HA 0.102 4.841 4.740 -0.001 0.000 0.212 169 N C -0.193 175.261 175.510 -0.093 0.000 1.127 169 N CA -0.043 52.964 53.050 -0.071 0.000 0.834 169 N CB -0.814 37.641 38.487 -0.053 0.000 1.014 169 N HN 0.208 nan 8.380 nan 0.000 0.491 170 N N -0.836 117.785 118.700 -0.130 0.000 2.863 170 N HA -0.158 4.581 4.740 -0.001 0.000 0.245 170 N C -0.711 174.703 175.510 -0.159 0.000 1.001 170 N CA 0.903 53.858 53.050 -0.158 0.000 0.901 170 N CB -0.817 37.601 38.487 -0.114 0.000 1.124 170 N HN 0.514 nan 8.380 nan 0.000 0.582 171 K N -0.037 120.274 120.400 -0.148 0.000 2.399 171 K HA 0.453 4.773 4.320 -0.001 0.000 0.247 171 K C 0.037 176.435 176.600 -0.337 0.000 1.036 171 K CA -0.183 56.052 56.287 -0.087 0.000 0.977 171 K CB 0.462 32.931 32.500 -0.052 0.000 1.272 171 K HN 0.009 nan 8.250 nan 0.000 0.501 172 Y N -0.998 119.035 120.300 -0.446 0.000 2.485 172 Y HA 0.490 5.040 4.550 -0.001 0.000 0.345 172 Y C -0.116 175.226 175.900 -0.930 0.000 0.998 172 Y CA -0.832 56.880 58.100 -0.648 0.000 1.059 172 Y CB 2.256 40.252 38.460 -0.773 0.000 1.234 172 Y HN 0.630 nan 8.280 nan 0.000 0.461 173 A N 1.462 124.130 122.820 -0.254 0.000 2.380 173 A HA 0.985 5.305 4.320 -0.001 0.000 0.315 173 A C -1.237 176.487 177.584 0.234 0.000 1.101 173 A CA -0.275 51.773 52.037 0.019 0.000 0.771 173 A CB 1.190 20.212 19.000 0.037 0.000 1.287 173 A HN 0.923 nan 8.150 nan 0.000 0.436 174 A N 0.453 123.496 122.820 0.371 0.000 2.594 174 A HA 0.904 5.223 4.320 -0.001 0.000 0.291 174 A C -0.326 177.358 177.584 0.167 0.000 1.105 174 A CA 0.063 52.264 52.037 0.273 0.000 0.694 174 A CB 1.274 20.466 19.000 0.320 0.000 1.291 174 A HN 2.065 nan 8.150 nan 0.000 0.410 175 S N -0.301 115.475 115.700 0.127 0.000 2.570 175 S HA 0.850 5.320 4.470 -0.001 0.000 0.286 175 S C -0.575 174.053 174.600 0.047 0.000 1.099 175 S CA -0.513 57.707 58.200 0.034 0.000 0.913 175 S CB 1.692 64.902 63.200 0.017 0.000 1.085 175 S HN 1.644 nan 8.310 nan 0.000 0.480 176 S N 0.938 116.613 115.700 -0.041 0.000 2.619 176 S HA 0.649 5.119 4.470 -0.001 0.000 0.280 176 S C -1.945 172.732 174.600 0.129 0.000 1.150 176 S CA -0.574 57.726 58.200 0.167 0.000 0.978 176 S CB 0.412 63.781 63.200 0.281 0.000 1.041 176 S HN 0.625 nan 8.310 nan 0.000 0.485 177 Y N 3.040 123.473 120.300 0.223 0.000 2.409 177 Y HA 0.691 5.240 4.550 -0.001 0.000 0.339 177 Y C -0.239 175.519 175.900 -0.237 0.000 1.033 177 Y CA -1.064 57.065 58.100 0.048 0.000 1.094 177 Y CB 1.654 40.108 38.460 -0.009 0.000 1.210 177 Y HN 0.535 nan 8.280 nan 0.000 0.456 178 L N 2.541 123.531 121.223 -0.390 0.000 2.353 178 L HA 0.536 4.876 4.340 -0.001 0.000 0.270 178 L C -0.654 175.992 176.870 -0.372 0.000 1.003 178 L CA -0.335 54.086 54.840 -0.699 0.000 0.862 178 L CB 1.020 42.163 42.059 -1.526 0.000 1.221 178 L HN 0.502 nan 8.230 nan 0.000 0.430 179 S N 5.261 120.821 115.700 -0.233 0.000 2.548 179 S HA 0.730 5.199 4.470 -0.001 0.000 0.277 179 S C -0.250 174.256 174.600 -0.158 0.000 1.315 179 S CA -0.192 57.909 58.200 -0.165 0.000 1.050 179 S CB 0.408 63.539 63.200 -0.114 0.000 0.918 179 S HN 0.600 nan 8.310 nan 0.000 0.497 180 L N 1.539 122.679 121.223 -0.138 0.000 2.403 180 L HA 0.548 4.887 4.340 -0.001 0.000 0.253 180 L C 0.142 176.987 176.870 -0.042 0.000 1.045 180 L CA -0.995 53.795 54.840 -0.083 0.000 0.845 180 L CB 2.443 44.439 42.059 -0.105 0.000 1.447 180 L HN 0.639 nan 8.230 nan 0.000 0.411 181 T N -3.195 111.370 114.554 0.018 0.000 2.909 181 T HA 0.346 4.695 4.350 -0.001 0.000 0.286 181 T C -2.134 172.615 174.700 0.082 0.000 1.002 181 T CA -1.839 60.283 62.100 0.036 0.000 1.074 181 T CB 1.652 70.551 68.868 0.052 0.000 0.984 181 T HN 0.280 nan 8.240 nan 0.000 0.495 182 P HA -0.120 nan 4.420 nan 0.000 0.217 182 P C 1.037 178.455 177.300 0.196 0.000 1.148 182 P CA 1.159 64.338 63.100 0.132 0.000 0.834 182 P CB 0.126 31.878 31.700 0.087 0.000 0.783 183 E N -1.010 119.276 120.200 0.143 0.000 2.112 183 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 183 E C 2.179 178.884 176.600 0.176 0.000 0.979 183 E CA 0.853 57.333 56.400 0.133 0.000 0.814 183 E CB -0.642 29.111 29.700 0.089 0.000 0.762 183 E HN 0.353 nan 8.360 nan 0.000 0.460 184 Q N -0.271 119.655 119.800 0.210 0.000 2.050 184 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 184 Q C 1.930 178.203 176.000 0.455 0.000 0.980 184 Q CA 1.295 57.282 55.803 0.307 0.000 0.840 184 Q CB -0.383 28.509 28.738 0.257 0.000 0.898 184 Q HN 0.503 nan 8.270 nan 0.000 0.424 185 W N 1.921 123.312 121.300 0.152 0.000 2.335 185 W HA -0.244 4.416 4.660 -0.001 0.000 0.311 185 W C 1.320 177.975 176.519 0.226 0.000 1.213 185 W CA 1.335 58.744 57.345 0.106 0.000 1.274 185 W CB 0.020 29.451 29.460 -0.049 0.000 1.148 185 W HN 0.061 nan 8.180 nan 0.000 0.498 186 K N 0.339 120.768 120.400 0.048 0.000 2.155 186 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 186 K C 2.343 178.905 176.600 -0.062 0.000 1.052 186 K CA 1.732 57.951 56.287 -0.114 0.000 0.948 186 K CB -0.272 32.237 32.500 0.014 0.000 0.728 186 K HN 0.126 nan 8.250 nan 0.000 0.448 187 S N 0.113 115.836 115.700 0.038 0.000 2.406 187 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 187 S C 0.832 175.357 174.600 -0.126 0.000 1.020 187 S CA 0.374 58.551 58.200 -0.038 0.000 0.965 187 S CB -0.376 62.802 63.200 -0.038 0.000 0.798 187 S HN 0.206 nan 8.310 nan 0.000 0.488 188 H N 1.279 120.329 119.070 -0.033 0.000 2.511 188 H HA 0.315 4.870 4.556 -0.001 0.000 0.346 188 H C 0.860 176.095 175.328 -0.154 0.000 1.128 188 H CA -0.235 55.742 56.048 -0.119 0.000 1.342 188 H CB 1.177 30.773 29.762 -0.277 0.000 1.470 188 H HN 0.224 nan 8.280 nan 0.000 0.546 189 K N 1.262 121.631 120.400 -0.051 0.000 1.991 189 K HA -0.117 4.202 4.320 -0.001 0.000 0.212 189 K C 0.733 177.294 176.600 -0.064 0.000 1.049 189 K CA 1.806 58.054 56.287 -0.066 0.000 0.932 189 K CB 0.162 32.630 32.500 -0.053 0.000 0.717 189 K HN 0.648 nan 8.250 nan 0.000 0.441 190 S N -2.197 113.465 115.700 -0.063 0.000 2.752 190 S HA 0.488 4.958 4.470 -0.001 0.000 0.284 190 S C -1.596 172.986 174.600 -0.031 0.000 1.189 190 S CA -1.076 57.138 58.200 0.023 0.000 0.835 190 S CB 1.081 64.304 63.200 0.038 0.000 1.192 190 S HN 0.100 nan 8.310 nan 0.000 0.506 191 Y N 0.019 120.395 120.300 0.128 0.000 2.401 191 Y HA 0.651 5.201 4.550 -0.001 0.000 0.330 191 Y C -0.169 175.848 175.900 0.195 0.000 1.071 191 Y CA -0.466 57.757 58.100 0.205 0.000 1.049 191 Y CB 2.579 41.253 38.460 0.357 0.000 1.239 191 Y HN 0.804 nan 8.280 nan 0.000 0.437 192 S N 1.543 117.400 115.700 0.263 0.000 2.593 192 S HA 0.573 5.043 4.470 -0.001 0.000 0.297 192 S C -1.141 173.463 174.600 0.007 0.000 1.112 192 S CA -0.652 57.618 58.200 0.117 0.000 1.043 192 S CB 1.677 64.895 63.200 0.031 0.000 1.054 192 S HN 0.730 nan 8.310 nan 0.000 0.516 193 c N 2.962 121.413 118.600 -0.248 0.000 2.319 193 c HA 0.567 5.137 4.570 -0.001 0.000 0.323 193 c C -0.902 172.938 174.090 -0.417 0.000 1.277 193 c CA -0.373 55.545 56.329 -0.684 0.000 1.517 193 c CB -0.271 41.683 42.510 -0.926 0.000 2.206 193 c HN 0.881 nan 8.230 nan 0.000 0.486 194 Q N 4.431 123.996 119.800 -0.391 0.000 2.339 194 Q HA 0.487 4.826 4.340 -0.001 0.000 0.268 194 Q C -0.548 175.310 176.000 -0.237 0.000 1.027 194 Q CA -0.375 55.285 55.803 -0.238 0.000 0.759 194 Q CB 2.062 30.711 28.738 -0.148 0.000 1.244 194 Q HN 0.775 nan 8.270 nan 0.000 0.464 195 V N 0.809 120.593 119.914 -0.217 0.000 2.370 195 V HA 0.600 4.719 4.120 -0.001 0.000 0.283 195 V C -0.454 175.553 176.094 -0.145 0.000 1.023 195 V CA -0.083 62.094 62.300 -0.204 0.000 0.857 195 V CB 1.532 33.200 31.823 -0.260 0.000 0.985 195 V HN 0.619 nan 8.190 nan 0.000 0.443 196 T N 6.589 121.077 114.554 -0.111 0.000 2.795 196 T HA 0.470 4.819 4.350 -0.001 0.000 0.282 196 T C -0.598 174.086 174.700 -0.027 0.000 0.980 196 T CA -0.052 62.010 62.100 -0.063 0.000 1.012 196 T CB 0.304 69.138 68.868 -0.057 0.000 0.936 196 T HN 0.960 nan 8.240 nan 0.000 0.457 197 H N 2.905 121.900 119.070 -0.124 0.000 3.108 197 H HA 0.130 4.685 4.556 -0.001 0.000 0.329 197 H C -0.647 174.642 175.328 -0.065 0.000 0.978 197 H CA -0.401 55.575 56.048 -0.119 0.000 1.413 197 H CB 0.730 30.398 29.762 -0.157 0.000 1.670 197 H HN 0.664 nan 8.280 nan 0.000 0.512 198 E N 3.776 123.720 120.200 -0.426 0.000 2.230 198 E HA -0.209 4.141 4.350 -0.001 0.000 0.206 198 E C 1.064 177.570 176.600 -0.156 0.000 1.309 198 E CA 1.218 57.420 56.400 -0.330 0.000 0.697 198 E CB -1.767 27.664 29.700 -0.448 0.000 1.146 198 E HN 1.159 nan 8.360 nan 0.000 0.363 199 G N -0.855 107.882 108.800 -0.106 0.000 2.284 199 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.261 199 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.261 199 G C 0.345 175.220 174.900 -0.040 0.000 0.997 199 G CA 0.608 45.671 45.100 -0.062 0.000 0.621 199 G HN 0.510 nan 8.290 nan 0.000 0.534 200 S N 0.689 116.370 115.700 -0.031 0.000 2.451 200 S HA 0.681 5.150 4.470 -0.001 0.000 0.301 200 S C -0.064 174.532 174.600 -0.008 0.000 1.116 200 S CA -0.157 58.039 58.200 -0.008 0.000 1.093 200 S CB 2.020 65.231 63.200 0.018 0.000 1.017 200 S HN 0.384 nan 8.310 nan 0.000 0.482 201 T N 2.669 117.211 114.554 -0.021 0.000 2.797 201 T HA 0.509 4.859 4.350 -0.001 0.000 0.279 201 T C -0.369 174.304 174.700 -0.045 0.000 0.991 201 T CA -0.441 61.636 62.100 -0.039 0.000 0.979 201 T CB 1.091 69.932 68.868 -0.045 0.000 0.943 201 T HN 0.330 nan 8.240 nan 0.000 0.444 202 V N 3.289 123.163 119.914 -0.066 0.000 2.483 202 V HA 0.556 4.676 4.120 -0.001 0.000 0.295 202 V C 0.029 176.065 176.094 -0.096 0.000 1.035 202 V CA -0.698 61.558 62.300 -0.073 0.000 0.896 202 V CB 1.720 33.494 31.823 -0.080 0.000 0.986 202 V HN 0.877 nan 8.190 nan 0.000 0.447 203 E N 3.740 123.890 120.200 -0.083 0.000 2.256 203 E HA 0.545 4.895 4.350 -0.001 0.000 0.268 203 E C -1.426 175.125 176.600 -0.082 0.000 0.877 203 E CA -0.857 55.487 56.400 -0.094 0.000 0.757 203 E CB 1.660 31.318 29.700 -0.070 0.000 1.183 203 E HN 0.430 nan 8.360 nan 0.000 0.418 204 K N 1.923 122.263 120.400 -0.099 0.000 2.385 204 K HA 0.584 4.903 4.320 -0.001 0.000 0.248 204 K C -1.105 175.471 176.600 -0.040 0.000 0.955 204 K CA -0.745 55.498 56.287 -0.074 0.000 0.816 204 K CB 2.207 34.648 32.500 -0.099 0.000 1.250 204 K HN 0.613 nan 8.250 nan 0.000 0.434 205 T N -0.006 114.550 114.554 0.003 0.000 2.903 205 T HA 0.605 4.955 4.350 -0.001 0.000 0.299 205 T C -0.747 174.016 174.700 0.106 0.000 1.093 205 T CA -0.820 61.321 62.100 0.068 0.000 1.002 205 T CB 1.802 70.704 68.868 0.056 0.000 1.127 205 T HN 0.391 nan 8.240 nan 0.000 0.488 206 V N -1.237 118.800 119.914 0.205 0.000 3.007 206 V HA 1.057 5.177 4.120 -0.001 0.000 0.311 206 V C -0.759 175.508 176.094 0.288 0.000 1.120 206 V CA -1.229 61.223 62.300 0.253 0.000 0.980 206 V CB 1.409 33.431 31.823 0.333 0.000 1.033 206 V HN 1.245 nan 8.190 nan 0.000 0.429 207 A N 3.294 126.239 122.820 0.208 0.000 2.384 207 A HA 1.004 5.323 4.320 -0.001 0.000 0.312 207 A C -2.102 175.461 177.584 -0.035 0.000 1.113 207 A CA -1.720 50.339 52.037 0.036 0.000 0.779 207 A CB 1.552 20.561 19.000 0.015 0.000 1.307 207 A HN 0.707 nan 8.150 nan 0.000 0.436 208 P HA -0.015 nan 4.420 nan 0.000 0.213 208 P C 0.934 178.220 177.300 -0.023 0.000 1.170 208 P CA 1.670 64.491 63.100 -0.465 0.000 0.889 208 P CB -0.400 30.842 31.700 -0.764 0.000 0.782 209 T N 0.000 114.527 114.554 -0.045 0.000 3.816 209 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 209 T CA 0.000 62.110 62.100 0.016 0.000 1.349 209 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658