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 1auy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIDKELAPQ DRTVTVATVL PAVPGPSPLT IKQPFQSEVL FAGTKDAEAS DATA SEQUENCE LTIANIDSVS TLTTFYRHAS LESLWVTIHP TLQAPTFPTT VGVCWVPAQS DATA SEQUENCE PVTPAQITKT YGGQIFCIGG AIQTLSPLIV KCPLEMMQPR VKDSIQYLDS DATA SEQUENCE PKLLISITAQ PTAPPASTCI ITVSGTLSMH SPLITDTST 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 2.371 122.563 120.200 -0.012 0.000 2.248 2 E HA 0.769 5.119 4.350 0.000 0.000 0.272 2 E C -0.642 175.947 176.600 -0.017 0.000 1.008 2 E CA -0.895 55.495 56.400 -0.016 0.000 0.856 2 E CB 2.047 31.738 29.700 -0.015 0.000 1.120 2 E HN 0.379 nan 8.360 nan 0.000 0.397 3 I N 2.204 122.760 120.570 -0.023 0.000 2.385 3 I HA 0.068 4.238 4.170 0.000 0.000 0.294 3 I C 0.037 176.139 176.117 -0.025 0.000 0.988 3 I CA -0.795 60.490 61.300 -0.025 0.000 1.265 3 I CB 0.901 38.880 38.000 -0.034 0.000 1.388 3 I HN 0.703 nan 8.210 nan 0.000 0.480 4 D N 7.150 127.539 120.400 -0.019 0.000 2.688 4 D HA 0.167 4.807 4.640 0.000 0.000 0.228 4 D C -0.146 176.138 176.300 -0.027 0.000 1.116 4 D CA 0.081 54.071 54.000 -0.017 0.000 1.023 4 D CB -0.160 40.638 40.800 -0.004 0.000 1.100 4 D HN 0.617 nan 8.370 nan 0.000 0.487 5 K N -0.076 120.298 120.400 -0.043 0.000 2.572 5 K HA 0.437 4.757 4.320 0.000 0.000 0.263 5 K C -1.254 175.301 176.600 -0.075 0.000 0.932 5 K CA -1.026 55.223 56.287 -0.063 0.000 0.838 5 K CB 1.565 34.024 32.500 -0.069 0.000 1.366 5 K HN -0.015 nan 8.250 nan 0.000 0.425 6 E N 2.835 122.979 120.200 -0.094 0.000 2.277 6 E HA 0.536 4.886 4.350 0.000 0.000 0.266 6 E C -1.476 175.055 176.600 -0.116 0.000 0.901 6 E CA -1.045 55.296 56.400 -0.097 0.000 0.782 6 E CB 1.574 31.212 29.700 -0.104 0.000 1.228 6 E HN 0.535 nan 8.360 nan 0.000 0.424 7 L N 1.909 123.074 121.223 -0.096 0.000 2.365 7 L HA 0.722 5.062 4.340 0.000 0.000 0.273 7 L C -0.675 176.159 176.870 -0.059 0.000 1.000 7 L CA -0.668 54.120 54.840 -0.087 0.000 0.819 7 L CB 2.118 44.131 42.059 -0.076 0.000 1.284 7 L HN 0.588 nan 8.230 nan 0.000 0.418 8 A N 3.041 125.838 122.820 -0.038 0.000 3.216 8 A HA 0.599 4.919 4.320 0.000 0.000 0.321 8 A C -2.584 175.076 177.584 0.127 0.000 1.042 8 A CA -1.222 50.851 52.037 0.061 0.000 0.838 8 A CB -0.117 18.927 19.000 0.074 0.000 1.136 8 A HN 0.387 nan 8.150 nan 0.000 0.483 9 P HA 0.011 nan 4.420 nan 0.000 0.268 9 P C -0.369 176.983 177.300 0.087 0.000 1.205 9 P CA 0.239 63.385 63.100 0.075 0.000 0.771 9 P CB 0.716 32.433 31.700 0.028 0.000 0.858 10 Q N 2.027 121.889 119.800 0.105 0.000 2.288 10 Q HA 0.096 4.436 4.340 0.000 0.000 0.254 10 Q C -0.313 175.685 176.000 -0.003 0.000 0.932 10 Q CA -0.449 55.399 55.803 0.074 0.000 0.902 10 Q CB 0.296 29.134 28.738 0.167 0.000 1.203 10 Q HN 0.362 nan 8.270 nan 0.000 0.415 11 D N 4.021 124.346 120.400 -0.125 0.000 2.493 11 D HA 0.009 4.649 4.640 0.000 0.000 0.240 11 D C 0.007 176.281 176.300 -0.044 0.000 1.142 11 D CA 0.615 54.501 54.000 -0.190 0.000 0.872 11 D CB 0.492 40.913 40.800 -0.633 0.000 1.173 11 D HN 0.506 nan 8.370 nan 0.000 0.467 12 R N 0.377 120.963 120.500 0.143 0.000 2.943 12 R HA 0.834 5.174 4.340 0.000 0.000 0.246 12 R C -0.095 176.390 176.300 0.308 0.000 1.201 12 R CA -0.947 55.287 56.100 0.224 0.000 1.056 12 R CB 1.456 31.821 30.300 0.108 0.000 1.243 12 R HN 0.317 nan 8.270 nan 0.000 0.498 13 T N -0.665 113.998 114.554 0.182 0.000 2.830 13 T HA 0.245 4.595 4.350 0.000 0.000 0.322 13 T C -1.425 173.303 174.700 0.046 0.000 1.501 13 T CA -0.629 61.519 62.100 0.079 0.000 1.036 13 T CB 1.749 70.603 68.868 -0.022 0.000 1.379 13 T HN 0.319 nan 8.240 nan 0.000 0.493 14 V N 3.536 123.459 119.914 0.016 0.000 2.508 14 V HA 0.538 4.658 4.120 0.000 0.000 0.281 14 V C 0.068 176.166 176.094 0.007 0.000 1.041 14 V CA 0.236 62.542 62.300 0.011 0.000 1.016 14 V CB 0.997 32.822 31.823 0.003 0.000 0.984 14 V HN 1.042 nan 8.190 nan 0.000 0.478 15 T N 3.733 118.294 114.554 0.011 0.000 3.509 15 T HA 0.274 4.624 4.350 0.000 0.000 0.330 15 T C -0.455 174.249 174.700 0.006 0.000 0.851 15 T CA -0.538 61.568 62.100 0.010 0.000 1.057 15 T CB 0.986 69.866 68.868 0.020 0.000 1.023 15 T HN 0.650 nan 8.240 nan 0.000 0.470 16 V N 0.695 120.609 119.914 0.001 0.000 3.133 16 V HA 0.957 5.077 4.120 0.000 0.000 0.305 16 V C 0.277 176.366 176.094 -0.008 0.000 1.084 16 V CA -0.648 61.649 62.300 -0.006 0.000 1.089 16 V CB 0.887 32.706 31.823 -0.006 0.000 1.073 16 V HN 1.050 nan 8.190 nan 0.000 0.477 17 A N 2.127 124.933 122.820 -0.023 0.000 2.401 17 A HA 0.858 5.178 4.320 0.000 0.000 0.310 17 A C 0.072 177.632 177.584 -0.040 0.000 1.075 17 A CA -0.137 51.880 52.037 -0.032 0.000 0.746 17 A CB 1.576 20.537 19.000 -0.067 0.000 1.277 17 A HN 1.482 nan 8.150 nan 0.000 0.425 18 T N -1.510 113.034 114.554 -0.016 0.000 2.862 18 T HA 0.728 5.078 4.350 0.000 0.000 0.276 18 T C -0.341 174.345 174.700 -0.023 0.000 0.974 18 T CA -0.717 61.386 62.100 0.006 0.000 0.966 18 T CB 1.454 70.353 68.868 0.051 0.000 1.072 18 T HN 1.586 nan 8.240 nan 0.000 0.538 19 V N 1.173 121.109 119.914 0.036 0.000 2.950 19 V HA 0.291 4.411 4.120 0.000 0.000 0.295 19 V C -0.999 175.208 176.094 0.189 0.000 1.297 19 V CA -1.238 61.096 62.300 0.056 0.000 0.962 19 V CB 2.101 33.838 31.823 -0.143 0.000 1.081 19 V HN 1.025 nan 8.190 nan 0.000 0.432 20 L N 8.623 130.063 121.223 0.362 0.000 2.700 20 L HA 0.210 4.550 4.340 0.000 0.000 0.276 20 L C -1.719 175.240 176.870 0.148 0.000 1.200 20 L CA 0.034 55.009 54.840 0.226 0.000 0.951 20 L CB 0.672 42.867 42.059 0.226 0.000 1.226 20 L HN 0.576 nan 8.230 nan 0.000 0.489 21 P HA 0.102 nan 4.420 nan 0.000 0.271 21 P C -0.721 176.610 177.300 0.051 0.000 1.218 21 P CA -0.583 62.552 63.100 0.060 0.000 0.780 21 P CB 0.699 32.426 31.700 0.046 0.000 0.901 22 A N 2.987 125.824 122.820 0.028 0.000 2.511 22 A HA 0.154 4.474 4.320 0.000 0.000 0.242 22 A C 0.440 178.031 177.584 0.012 0.000 1.069 22 A CA -0.397 51.646 52.037 0.009 0.000 0.763 22 A CB -0.146 18.845 19.000 -0.016 0.000 1.001 22 A HN 0.503 nan 8.150 nan 0.000 0.498 23 V N 5.185 125.108 119.914 0.015 0.000 2.715 23 V HA 0.318 4.438 4.120 0.000 0.000 0.299 23 V C -1.557 174.542 176.094 0.007 0.000 1.054 23 V CA -1.475 60.837 62.300 0.021 0.000 1.077 23 V CB 0.707 32.552 31.823 0.036 0.000 0.972 23 V HN 0.944 nan 8.190 nan 0.000 0.484 24 P HA 0.557 nan 4.420 nan 0.000 0.271 24 P C -0.097 177.204 177.300 0.001 0.000 1.216 24 P CA 0.489 63.590 63.100 0.003 0.000 0.776 24 P CB 1.060 32.764 31.700 0.006 0.000 0.881 25 G N 2.489 111.285 108.800 -0.006 0.000 2.362 25 G HA2 0.248 4.208 3.960 0.000 0.000 0.288 25 G HA3 0.248 4.208 3.960 0.000 0.000 0.288 25 G C -3.100 171.791 174.900 -0.016 0.000 1.305 25 G CA -0.867 44.229 45.100 -0.006 0.000 0.910 25 G HN 0.653 nan 8.290 nan 0.000 0.518 26 P HA 0.499 nan 4.420 nan 0.000 0.275 26 P C 0.061 177.337 177.300 -0.040 0.000 1.227 26 P CA -0.096 62.991 63.100 -0.022 0.000 0.781 26 P CB 1.516 33.209 31.700 -0.013 0.000 0.906 27 S N 3.312 118.981 115.700 -0.051 0.000 2.546 27 S HA 0.162 4.632 4.470 0.000 0.000 0.290 27 S C -1.550 172.995 174.600 -0.092 0.000 1.290 27 S CA -0.918 57.231 58.200 -0.085 0.000 1.069 27 S CB -0.554 62.599 63.200 -0.077 0.000 0.846 27 S HN 0.377 nan 8.310 nan 0.000 0.495 28 P HA 0.232 nan 4.420 nan 0.000 0.277 28 P C -0.626 176.616 177.300 -0.097 0.000 1.240 28 P CA -0.743 62.285 63.100 -0.121 0.000 0.798 28 P CB 0.438 32.010 31.700 -0.214 0.000 0.979 29 L N 1.787 123.005 121.223 -0.009 0.000 2.456 29 L HA 0.246 4.586 4.340 0.000 0.000 0.272 29 L C 1.248 178.147 176.870 0.049 0.000 1.189 29 L CA 0.846 55.698 54.840 0.020 0.000 0.846 29 L CB 0.196 42.288 42.059 0.056 0.000 1.111 29 L HN 0.671 nan 8.230 nan 0.000 0.475 30 T N 0.983 115.555 114.554 0.031 0.000 2.903 30 T HA 0.772 5.122 4.350 0.000 0.000 0.299 30 T C -0.580 174.126 174.700 0.010 0.000 1.093 30 T CA -0.696 61.434 62.100 0.050 0.000 1.002 30 T CB 2.100 70.993 68.868 0.043 0.000 1.127 30 T HN 0.250 nan 8.240 nan 0.000 0.488 31 I N -0.209 120.335 120.570 -0.043 0.000 3.067 31 I HA 0.770 4.940 4.170 0.000 0.000 0.312 31 I C -0.452 175.629 176.117 -0.060 0.000 1.073 31 I CA -1.351 59.922 61.300 -0.044 0.000 1.016 31 I CB 1.495 39.464 38.000 -0.052 0.000 1.227 31 I HN 0.711 nan 8.210 nan 0.000 0.456 32 K N 1.481 121.867 120.400 -0.023 0.000 2.371 32 K HA 0.639 4.959 4.320 0.000 0.000 0.251 32 K C -1.239 175.371 176.600 0.016 0.000 0.934 32 K CA -0.915 55.370 56.287 -0.005 0.000 0.798 32 K CB 2.087 34.596 32.500 0.015 0.000 1.204 32 K HN 0.460 nan 8.250 nan 0.000 0.427 33 Q N 2.740 122.565 119.800 0.042 0.000 2.274 33 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 33 Q C -2.613 173.463 176.000 0.127 0.000 1.015 33 Q CA -1.880 53.970 55.803 0.078 0.000 0.775 33 Q CB 2.443 31.232 28.738 0.084 0.000 1.256 33 Q HN 0.434 nan 8.270 nan 0.000 0.442 34 P HA 0.510 nan 4.420 nan 0.000 0.278 34 P C -0.869 176.509 177.300 0.130 0.000 1.258 34 P CA -0.316 62.819 63.100 0.059 0.000 0.811 34 P CB 0.734 32.447 31.700 0.022 0.000 1.063 35 F N -2.289 117.635 119.950 -0.043 0.000 2.678 35 F HA 0.592 5.119 4.527 0.000 0.000 0.308 35 F C -1.734 174.003 175.800 -0.106 0.000 1.118 35 F CA -1.066 56.901 58.000 -0.054 0.000 0.959 35 F CB 1.700 40.672 39.000 -0.046 0.000 1.305 35 F HN 0.343 nan 8.300 nan 0.000 0.443 36 Q N 2.733 122.589 119.800 0.093 0.000 2.269 36 Q HA 0.607 4.947 4.340 0.000 0.000 0.263 36 Q C -1.781 174.300 176.000 0.135 0.000 0.983 36 Q CA -0.577 55.223 55.803 -0.005 0.000 0.777 36 Q CB 2.091 30.796 28.738 -0.055 0.000 1.273 36 Q HN 1.031 nan 8.270 nan 0.000 0.440 37 S N 2.416 118.216 115.700 0.167 0.000 2.532 37 S HA 0.496 4.966 4.470 0.000 0.000 0.301 37 S C -0.523 174.110 174.600 0.055 0.000 1.083 37 S CA -0.858 57.412 58.200 0.117 0.000 1.025 37 S CB 1.780 65.053 63.200 0.121 0.000 1.056 37 S HN 0.667 nan 8.310 nan 0.000 0.494 38 E N 1.233 121.458 120.200 0.041 0.000 2.290 38 E HA 0.270 4.620 4.350 0.000 0.000 0.277 38 E C -0.007 176.605 176.600 0.021 0.000 1.035 38 E CA -0.353 56.047 56.400 -0.001 0.000 0.873 38 E CB 1.321 31.065 29.700 0.073 0.000 1.029 38 E HN 0.495 nan 8.360 nan 0.000 0.419 39 V N 4.739 124.641 119.914 -0.020 0.000 3.570 39 V HA 0.242 4.362 4.120 0.000 0.000 0.257 39 V C 0.032 176.130 176.094 0.006 0.000 1.272 39 V CA 0.273 62.576 62.300 0.004 0.000 1.079 39 V CB 0.358 32.180 31.823 -0.001 0.000 0.829 39 V HN 0.510 nan 8.190 nan 0.000 0.454 40 L N -1.475 119.722 121.223 -0.043 0.000 2.700 40 L HA 0.384 4.724 4.340 0.000 0.000 0.255 40 L C -1.994 174.818 176.870 -0.098 0.000 0.933 40 L CA -0.516 54.327 54.840 0.005 0.000 0.920 40 L CB 2.500 44.555 42.059 -0.006 0.000 1.472 40 L HN 0.005 nan 8.230 nan 0.000 0.426 41 F N 3.037 122.989 119.950 0.003 0.000 2.319 41 F HA 0.584 5.111 4.527 0.000 0.000 0.356 41 F C 0.730 176.529 175.800 -0.002 0.000 1.100 41 F CA -0.271 57.730 58.000 0.001 0.000 1.220 41 F CB 1.353 40.348 39.000 -0.008 0.000 1.506 41 F HN 0.442 nan 8.300 nan 0.000 0.512 42 A N 0.721 123.593 122.820 0.086 0.000 2.252 42 A HA 0.791 5.111 4.320 0.000 0.000 0.305 42 A C 1.142 178.757 177.584 0.051 0.000 1.097 42 A CA 0.366 52.440 52.037 0.062 0.000 0.849 42 A CB 0.546 19.566 19.000 0.033 0.000 1.142 42 A HN 1.109 nan 8.150 nan 0.000 0.499 43 G N -1.560 107.260 108.800 0.032 0.000 2.545 43 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 43 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 43 G C 0.934 175.820 174.900 -0.024 0.000 1.009 43 G CA 1.065 46.174 45.100 0.014 0.000 0.703 43 G HN 1.699 nan 8.290 nan 0.000 0.479 44 T N -0.791 113.745 114.554 -0.029 0.000 3.081 44 T HA 0.469 4.819 4.350 0.000 0.000 0.255 44 T C 0.587 175.269 174.700 -0.031 0.000 1.113 44 T CA 1.380 63.446 62.100 -0.058 0.000 1.082 44 T CB 0.047 68.879 68.868 -0.059 0.000 0.939 44 T HN 1.149 nan 8.240 nan 0.000 0.506 45 K N 0.022 120.417 120.400 -0.008 0.000 2.598 45 K HA 0.382 4.702 4.320 0.000 0.000 0.271 45 K C -2.325 174.279 176.600 0.007 0.000 0.947 45 K CA -1.013 55.273 56.287 -0.001 0.000 0.854 45 K CB 0.568 33.065 32.500 -0.004 0.000 1.401 45 K HN -0.232 nan 8.250 nan 0.000 0.415 46 D N 0.851 121.255 120.400 0.008 0.000 2.525 46 D HA 0.369 5.009 4.640 0.000 0.000 0.235 46 D C -0.485 175.818 176.300 0.006 0.000 1.137 46 D CA 0.955 54.960 54.000 0.008 0.000 0.868 46 D CB 1.038 41.841 40.800 0.006 0.000 1.180 46 D HN 0.794 nan 8.370 nan 0.000 0.465 47 A N 1.857 124.680 122.820 0.005 0.000 2.594 47 A HA 0.558 4.878 4.320 0.000 0.000 0.296 47 A C -1.080 176.502 177.584 -0.002 0.000 1.056 47 A CA -0.957 51.082 52.037 0.004 0.000 0.693 47 A CB 1.344 20.351 19.000 0.010 0.000 1.278 47 A HN 0.561 nan 8.150 nan 0.000 0.408 48 E N 0.721 120.918 120.200 -0.005 0.000 2.336 48 E HA 0.852 5.202 4.350 0.000 0.000 0.267 48 E C -0.449 176.142 176.600 -0.014 0.000 0.906 48 E CA -0.837 55.555 56.400 -0.014 0.000 0.781 48 E CB 2.345 32.036 29.700 -0.016 0.000 1.261 48 E HN 1.475 nan 8.360 nan 0.000 0.436 49 A N 0.804 123.609 122.820 -0.025 0.000 2.515 49 A HA 0.688 5.008 4.320 0.000 0.000 0.296 49 A C -0.888 176.675 177.584 -0.035 0.000 1.094 49 A CA -0.708 51.314 52.037 -0.025 0.000 0.718 49 A CB 2.294 21.277 19.000 -0.028 0.000 1.307 49 A HN 0.433 nan 8.150 nan 0.000 0.408 50 S N 1.291 116.975 115.700 -0.025 0.000 2.564 50 S HA 0.394 4.864 4.470 0.000 0.000 0.141 50 S C -1.042 173.552 174.600 -0.010 0.000 1.474 50 S CA -0.520 57.665 58.200 -0.024 0.000 1.236 50 S CB -0.516 62.676 63.200 -0.013 0.000 1.481 50 S HN 0.541 nan 8.310 nan 0.000 0.397 51 L N 2.481 123.695 121.223 -0.015 0.000 2.397 51 L HA 0.440 4.780 4.340 0.000 0.000 0.271 51 L C 0.826 177.718 176.870 0.037 0.000 1.148 51 L CA 0.324 55.169 54.840 0.008 0.000 0.825 51 L CB 0.310 42.374 42.059 0.009 0.000 1.117 51 L HN 0.364 nan 8.230 nan 0.000 0.456 52 T N 4.283 118.862 114.554 0.043 0.000 2.853 52 T HA 0.273 4.623 4.350 0.000 0.000 0.317 52 T C 1.890 176.630 174.700 0.066 0.000 1.059 52 T CA -0.494 61.644 62.100 0.062 0.000 0.954 52 T CB 0.590 69.484 68.868 0.043 0.000 0.994 52 T HN 0.276 nan 8.240 nan 0.000 0.479 53 I N 2.369 123.007 120.570 0.114 0.000 2.229 53 I HA -0.276 3.894 4.170 0.000 0.000 0.250 53 I C 2.698 178.833 176.117 0.031 0.000 1.096 53 I CA 1.455 62.820 61.300 0.108 0.000 1.358 53 I CB -1.550 36.560 38.000 0.184 0.000 1.047 53 I HN 0.650 nan 8.210 nan 0.000 0.422 54 A N 0.814 123.655 122.820 0.035 0.000 2.032 54 A HA -0.211 4.109 4.320 0.000 0.000 0.221 54 A C 1.843 179.409 177.584 -0.030 0.000 1.165 54 A CA 1.966 54.005 52.037 0.004 0.000 0.645 54 A CB -0.559 18.457 19.000 0.026 0.000 0.807 54 A HN 0.543 nan 8.150 nan 0.000 0.453 55 N N -0.348 118.340 118.700 -0.021 0.000 2.205 55 N HA 0.171 4.911 4.740 0.000 0.000 0.201 55 N C 0.485 175.966 175.510 -0.048 0.000 1.128 55 N CA 0.120 53.148 53.050 -0.036 0.000 0.867 55 N CB 0.004 38.480 38.487 -0.019 0.000 0.996 55 N HN 0.754 nan 8.380 nan 0.000 0.503 56 I N 0.067 120.603 120.570 -0.056 0.000 2.754 56 I HA 0.005 4.175 4.170 0.000 0.000 0.285 56 I C 1.375 177.433 176.117 -0.098 0.000 1.166 56 I CA -0.488 60.778 61.300 -0.057 0.000 1.417 56 I CB 0.761 38.743 38.000 -0.030 0.000 1.382 56 I HN -0.102 nan 8.210 nan 0.000 0.588 57 D N 4.020 124.382 120.400 -0.063 0.000 2.303 57 D HA -0.311 4.329 4.640 0.000 0.000 0.190 57 D C 1.612 177.850 176.300 -0.104 0.000 1.011 57 D CA 2.433 56.395 54.000 -0.063 0.000 0.860 57 D CB -0.794 39.992 40.800 -0.024 0.000 0.961 57 D HN 0.722 nan 8.370 nan 0.000 0.453 58 S N 0.306 115.926 115.700 -0.133 0.000 2.348 58 S HA -0.098 4.372 4.470 0.000 0.000 0.221 58 S C 2.452 176.855 174.600 -0.329 0.000 1.033 58 S CA 1.221 59.308 58.200 -0.187 0.000 1.010 58 S CB -0.568 62.537 63.200 -0.158 0.000 0.891 58 S HN 0.247 nan 8.310 nan 0.000 0.442 59 V N 1.436 121.037 119.914 -0.523 0.000 2.392 59 V HA -0.181 3.939 4.120 0.000 0.000 0.249 59 V C 2.576 178.530 176.094 -0.233 0.000 1.059 59 V CA 1.994 64.006 62.300 -0.479 0.000 1.051 59 V CB -0.812 30.745 31.823 -0.443 0.000 0.658 59 V HN 0.541 nan 8.190 nan 0.000 0.455 60 S N 0.188 115.780 115.700 -0.179 0.000 2.329 60 S HA -0.199 4.271 4.470 0.000 0.000 0.215 60 S C 2.363 176.890 174.600 -0.121 0.000 1.031 60 S CA 2.239 60.364 58.200 -0.126 0.000 0.985 60 S CB -0.506 62.633 63.200 -0.102 0.000 0.917 60 S HN 0.805 nan 8.310 nan 0.000 0.441 61 T N 0.771 115.259 114.554 -0.110 0.000 2.803 61 T HA -0.021 4.329 4.350 0.000 0.000 0.269 61 T C 1.886 176.549 174.700 -0.062 0.000 1.052 61 T CA 1.401 63.444 62.100 -0.095 0.000 1.136 61 T CB -0.651 68.184 68.868 -0.054 0.000 0.864 61 T HN 0.380 nan 8.240 nan 0.000 0.467 62 L N 1.497 122.692 121.223 -0.047 0.000 2.072 62 L HA 0.013 4.353 4.340 0.000 0.000 0.205 62 L C 3.043 179.980 176.870 0.111 0.000 1.079 62 L CA 1.688 56.549 54.840 0.036 0.000 0.752 62 L CB -0.717 41.340 42.059 -0.003 0.000 0.906 62 L HN 0.529 nan 8.230 nan 0.000 0.436 63 T N -4.871 109.703 114.554 0.034 0.000 3.169 63 T HA -0.058 4.292 4.350 0.000 0.000 0.250 63 T C 1.672 176.375 174.700 0.005 0.000 1.111 63 T CA 0.635 62.795 62.100 0.101 0.000 1.010 63 T CB -0.401 68.482 68.868 0.025 0.000 0.984 63 T HN 0.401 nan 8.240 nan 0.000 0.537 64 T N -0.332 114.121 114.554 -0.168 0.000 2.867 64 T HA -0.028 4.322 4.350 0.000 0.000 0.268 64 T C 1.107 175.531 174.700 -0.461 0.000 1.057 64 T CA 0.579 62.446 62.100 -0.389 0.000 1.136 64 T CB -0.739 67.742 68.868 -0.645 0.000 0.874 64 T HN 0.368 nan 8.240 nan 0.000 0.466 65 F N 0.560 120.390 119.950 -0.199 0.000 2.765 65 F HA 0.434 4.961 4.527 0.000 0.000 0.302 65 F C 0.011 175.392 175.800 -0.698 0.000 1.111 65 F CA -1.414 56.325 58.000 -0.436 0.000 1.359 65 F CB -0.390 38.298 39.000 -0.519 0.000 1.097 65 F HN 0.166 nan 8.300 nan 0.000 0.577 66 Y N -1.200 119.152 120.300 0.087 0.000 2.549 66 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 66 Y C 1.344 177.212 175.900 -0.053 0.000 1.053 66 Y CA -1.412 56.711 58.100 0.039 0.000 1.105 66 Y CB 1.118 39.598 38.460 0.033 0.000 1.258 66 Y HN -0.306 nan 8.280 nan 0.000 0.478 67 R N -0.479 120.042 120.500 0.036 0.000 2.265 67 R HA 0.210 4.550 4.340 0.000 0.000 0.194 67 R C -0.920 175.086 176.300 -0.490 0.000 0.931 67 R CA 0.339 56.305 56.100 -0.222 0.000 1.032 67 R CB 0.254 30.394 30.300 -0.267 0.000 0.980 67 R HN 0.798 nan 8.270 nan 0.000 0.497 68 H N -1.293 117.718 119.070 -0.099 0.000 2.771 68 H HA 0.661 5.217 4.556 0.000 0.000 0.361 68 H C -1.427 173.800 175.328 -0.169 0.000 1.108 68 H CA -0.573 55.359 56.048 -0.192 0.000 1.201 68 H CB 2.238 31.712 29.762 -0.480 0.000 1.681 68 H HN 0.126 nan 8.280 nan 0.000 0.534 69 A N 2.055 124.904 122.820 0.048 0.000 2.465 69 A HA 0.679 4.999 4.320 0.000 0.000 0.292 69 A C -1.034 176.576 177.584 0.043 0.000 1.041 69 A CA -0.608 51.441 52.037 0.020 0.000 0.718 69 A CB 1.610 20.620 19.000 0.017 0.000 1.266 69 A HN 0.510 nan 8.150 nan 0.000 0.403 70 S N 1.132 116.854 115.700 0.038 0.000 2.526 70 S HA 0.650 5.120 4.470 0.000 0.000 0.293 70 S C -0.550 174.076 174.600 0.043 0.000 1.092 70 S CA -0.469 57.754 58.200 0.039 0.000 0.980 70 S CB 1.077 64.299 63.200 0.037 0.000 1.048 70 S HN 0.620 nan 8.310 nan 0.000 0.483 71 L N 2.990 124.239 121.223 0.042 0.000 2.367 71 L HA 0.335 4.675 4.340 0.000 0.000 0.275 71 L C 1.360 178.254 176.870 0.040 0.000 1.129 71 L CA 0.113 54.991 54.840 0.063 0.000 0.839 71 L CB 0.549 42.641 42.059 0.056 0.000 1.133 71 L HN 0.799 nan 8.230 nan 0.000 0.453 72 E N 0.860 121.092 120.200 0.053 0.000 2.389 72 E HA 0.067 4.417 4.350 0.000 0.000 0.199 72 E C -0.165 176.460 176.600 0.042 0.000 0.978 72 E CA 0.209 56.631 56.400 0.037 0.000 0.912 72 E CB 0.839 30.562 29.700 0.039 0.000 0.907 72 E HN 0.730 nan 8.360 nan 0.000 0.494 73 S N 0.272 116.015 115.700 0.071 0.000 2.547 73 S HA 0.603 5.073 4.470 0.000 0.000 0.270 73 S C -1.188 173.486 174.600 0.124 0.000 1.150 73 S CA -0.985 57.293 58.200 0.131 0.000 0.850 73 S CB 2.468 65.808 63.200 0.232 0.000 1.118 73 S HN 0.058 nan 8.310 nan 0.000 0.461 74 L N 2.119 123.457 121.223 0.193 0.000 2.787 74 L HA 0.558 4.898 4.340 0.000 0.000 0.260 74 L C -2.472 174.467 176.870 0.115 0.000 0.921 74 L CA -0.208 54.627 54.840 -0.009 0.000 0.984 74 L CB 1.382 43.386 42.059 -0.092 0.000 1.519 74 L HN 1.197 nan 8.230 nan 0.000 0.452 75 W N 4.359 125.617 121.300 -0.070 0.000 3.075 75 W HA 0.740 5.400 4.660 0.000 0.000 0.334 75 W C -1.976 174.721 176.519 0.297 0.000 1.243 75 W CA -1.231 56.162 57.345 0.080 0.000 1.170 75 W CB 1.167 30.636 29.460 0.014 0.000 1.452 75 W HN 0.341 nan 8.180 nan 0.000 0.572 76 V N 1.902 122.197 119.914 0.634 0.000 2.581 76 V HA 0.798 4.918 4.120 0.000 0.000 0.303 76 V C -0.854 175.393 176.094 0.255 0.000 1.041 76 V CA -0.201 62.295 62.300 0.327 0.000 0.907 76 V CB 1.781 33.729 31.823 0.209 0.000 0.994 76 V HN 0.763 nan 8.190 nan 0.000 0.442 77 T N 7.057 121.669 114.554 0.097 0.000 2.937 77 T HA 0.528 4.878 4.350 0.000 0.000 0.297 77 T C -0.740 173.819 174.700 -0.235 0.000 0.991 77 T CA -0.459 61.617 62.100 -0.040 0.000 0.990 77 T CB 0.559 69.422 68.868 -0.008 0.000 0.991 77 T HN 0.549 nan 8.240 nan 0.000 0.440 78 I N 5.403 125.831 120.570 -0.236 0.000 2.352 78 I HA 0.289 4.459 4.170 0.000 0.000 0.290 78 I C -0.218 175.734 176.117 -0.275 0.000 1.036 78 I CA -0.604 60.587 61.300 -0.182 0.000 1.336 78 I CB 0.485 38.407 38.000 -0.130 0.000 1.407 78 I HN 0.693 nan 8.210 nan 0.000 0.497 79 H N 6.484 125.523 119.070 -0.052 0.000 2.623 79 H HA 0.356 4.912 4.556 0.000 0.000 0.299 79 H C -2.443 172.866 175.328 -0.031 0.000 1.052 79 H CA -2.015 54.009 56.048 -0.041 0.000 1.231 79 H CB 0.576 30.308 29.762 -0.049 0.000 1.389 79 H HN 0.338 nan 8.280 nan 0.000 0.469 80 P HA 0.052 nan 4.420 nan 0.000 0.272 80 P C 0.156 177.500 177.300 0.074 0.000 1.223 80 P CA -0.273 62.863 63.100 0.060 0.000 0.784 80 P CB 1.055 32.778 31.700 0.038 0.000 0.923 81 T N -1.450 113.147 114.554 0.070 0.000 2.762 81 T HA 0.348 4.698 4.350 0.000 0.000 0.272 81 T C 1.286 176.030 174.700 0.072 0.000 0.982 81 T CA -0.863 61.278 62.100 0.069 0.000 1.013 81 T CB 0.162 69.074 68.868 0.072 0.000 1.309 81 T HN 0.340 nan 8.240 nan 0.000 0.572 82 L N -1.480 119.785 121.223 0.070 0.000 2.275 82 L HA 0.105 4.445 4.340 0.000 0.000 0.215 82 L C 2.199 179.132 176.870 0.106 0.000 1.119 82 L CA 1.222 56.106 54.840 0.074 0.000 0.790 82 L CB -0.732 41.364 42.059 0.062 0.000 0.919 82 L HN 0.462 nan 8.230 nan 0.000 0.443 83 Q N 0.629 120.500 119.800 0.118 0.000 2.451 83 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 83 Q C 2.173 178.336 176.000 0.272 0.000 0.947 83 Q CA 1.142 57.062 55.803 0.194 0.000 0.937 83 Q CB 0.053 28.835 28.738 0.074 0.000 1.025 83 Q HN 0.658 nan 8.270 nan 0.000 0.511 84 A N 0.820 123.738 122.820 0.164 0.000 1.898 84 A HA -0.032 4.288 4.320 0.000 0.000 0.216 84 A C -0.585 177.067 177.584 0.115 0.000 1.181 84 A CA 0.929 53.052 52.037 0.143 0.000 0.620 84 A CB -1.330 17.725 19.000 0.092 0.000 0.819 84 A HN 0.295 nan 8.150 nan 0.000 0.442 85 P HA -0.079 nan 4.420 nan 0.000 0.219 85 P C 1.055 178.350 177.300 -0.009 0.000 1.146 85 P CA 1.733 64.853 63.100 0.033 0.000 0.808 85 P CB -0.115 31.600 31.700 0.025 0.000 0.779 86 T N -2.801 111.748 114.554 -0.009 0.000 3.057 86 T HA 0.145 4.495 4.350 0.000 0.000 0.254 86 T C 0.162 174.531 174.700 -0.552 0.000 1.094 86 T CA 0.562 62.505 62.100 -0.263 0.000 1.088 86 T CB -0.215 68.474 68.868 -0.298 0.000 0.934 86 T HN -0.025 nan 8.240 nan 0.000 0.497 87 F N 1.544 121.505 119.950 0.018 0.000 2.809 87 F HA 0.402 4.929 4.527 0.000 0.000 0.369 87 F C -2.890 172.923 175.800 0.021 0.000 1.225 87 F CA -2.890 55.122 58.000 0.019 0.000 1.201 87 F CB 0.927 39.940 39.000 0.021 0.000 1.527 87 F HN -0.206 nan 8.300 nan 0.000 0.565 88 P HA 0.059 nan 4.420 nan 0.000 0.264 88 P C -0.323 177.042 177.300 0.107 0.000 1.179 88 P CA 0.571 63.725 63.100 0.090 0.000 0.763 88 P CB 0.686 32.416 31.700 0.050 0.000 0.806 89 T N 1.905 116.514 114.554 0.091 0.000 2.881 89 T HA 0.318 4.668 4.350 0.000 0.000 0.290 89 T C -0.405 174.338 174.700 0.071 0.000 1.000 89 T CA -0.543 61.606 62.100 0.081 0.000 0.978 89 T CB 0.959 69.875 68.868 0.080 0.000 0.997 89 T HN 0.107 nan 8.240 nan 0.000 0.443 90 T N 2.838 117.425 114.554 0.055 0.000 2.794 90 T HA 0.465 4.815 4.350 0.000 0.000 0.296 90 T C -0.152 174.576 174.700 0.047 0.000 0.949 90 T CA -0.320 61.808 62.100 0.046 0.000 1.101 90 T CB 0.409 69.288 68.868 0.019 0.000 0.905 90 T HN 0.358 nan 8.240 nan 0.000 0.516 91 V N 3.224 123.183 119.914 0.074 0.000 2.443 91 V HA 0.638 4.758 4.120 0.000 0.000 0.293 91 V C 0.603 176.721 176.094 0.041 0.000 1.021 91 V CA -0.925 61.425 62.300 0.084 0.000 0.848 91 V CB 1.766 33.680 31.823 0.152 0.000 0.998 91 V HN 1.008 nan 8.190 nan 0.000 0.424 92 G N 3.328 112.106 108.800 -0.038 0.000 2.367 92 G HA2 0.672 4.632 3.960 0.000 0.000 0.314 92 G HA3 0.672 4.632 3.960 0.000 0.000 0.314 92 G C -1.078 173.761 174.900 -0.102 0.000 1.130 92 G CA -0.472 44.549 45.100 -0.132 0.000 0.864 92 G HN 0.589 nan 8.290 nan 0.000 0.486 93 V N 0.325 120.149 119.914 -0.150 0.000 2.808 93 V HA 0.658 4.778 4.120 0.000 0.000 0.308 93 V C -0.697 175.292 176.094 -0.175 0.000 1.099 93 V CA -0.843 61.378 62.300 -0.132 0.000 0.920 93 V CB 1.651 33.494 31.823 0.034 0.000 1.014 93 V HN 1.023 nan 8.190 nan 0.000 0.425 94 C N 4.682 123.831 119.300 -0.252 0.000 2.871 94 C HA 0.643 5.103 4.460 0.000 0.000 0.378 94 C C -1.785 173.095 174.990 -0.182 0.000 1.052 94 C CA -0.740 58.182 59.018 -0.160 0.000 1.250 94 C CB 0.593 28.286 27.740 -0.079 0.000 1.689 94 C HN 0.960 nan 8.230 nan 0.000 0.506 95 W N 5.381 126.702 121.300 0.035 0.000 2.361 95 W HA 0.626 5.286 4.660 0.000 0.000 0.309 95 W C 0.189 176.733 176.519 0.042 0.000 1.122 95 W CA -0.310 57.061 57.345 0.044 0.000 1.208 95 W CB 1.658 31.150 29.460 0.053 0.000 1.246 95 W HN 0.754 nan 8.180 nan 0.000 0.490 96 V N 1.442 121.532 119.914 0.292 0.000 3.147 96 V HA 0.674 4.794 4.120 0.000 0.000 0.306 96 V C -2.892 173.303 176.094 0.168 0.000 1.209 96 V CA -3.498 58.915 62.300 0.188 0.000 1.023 96 V CB 1.754 33.649 31.823 0.120 0.000 1.059 96 V HN 0.223 nan 8.190 nan 0.000 0.435 97 P HA 0.350 nan 4.420 nan 0.000 0.272 97 P C 0.740 178.096 177.300 0.093 0.000 1.223 97 P CA 0.483 63.643 63.100 0.100 0.000 0.784 97 P CB 0.981 32.727 31.700 0.076 0.000 0.923 98 A N 2.564 125.437 122.820 0.088 0.000 2.024 98 A HA -0.258 4.062 4.320 0.000 0.000 0.220 98 A C 1.918 179.539 177.584 0.062 0.000 1.164 98 A CA 1.878 53.960 52.037 0.075 0.000 0.643 98 A CB -1.237 17.808 19.000 0.074 0.000 0.806 98 A HN 0.749 nan 8.150 nan 0.000 0.451 99 Q N -0.576 119.261 119.800 0.062 0.000 2.297 99 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 99 Q C 1.046 177.074 176.000 0.047 0.000 0.962 99 Q CA 0.893 56.727 55.803 0.052 0.000 0.879 99 Q CB -0.439 28.330 28.738 0.052 0.000 0.947 99 Q HN 0.394 nan 8.270 nan 0.000 0.462 100 S N 2.934 118.666 115.700 0.053 0.000 2.516 100 S HA 0.099 4.569 4.470 0.000 0.000 0.282 100 S C -1.652 172.972 174.600 0.040 0.000 1.286 100 S CA -1.329 56.900 58.200 0.049 0.000 1.066 100 S CB 0.806 64.042 63.200 0.060 0.000 0.884 100 S HN 0.235 nan 8.310 nan 0.000 0.491 101 P HA 0.109 nan 4.420 nan 0.000 0.255 101 P C -0.177 177.136 177.300 0.021 0.000 1.357 101 P CA -0.085 63.030 63.100 0.025 0.000 0.839 101 P CB -0.061 31.652 31.700 0.021 0.000 1.356 102 V N 0.425 120.353 119.914 0.024 0.000 2.775 102 V HA 0.215 4.335 4.120 0.000 0.000 0.299 102 V C 1.035 177.135 176.094 0.009 0.000 1.062 102 V CA 0.306 62.616 62.300 0.018 0.000 1.063 102 V CB 1.221 33.058 31.823 0.023 0.000 0.994 102 V HN 0.168 nan 8.190 nan 0.000 0.483 103 T N 4.711 119.266 114.554 0.002 0.000 2.918 103 T HA 0.435 4.785 4.350 0.000 0.000 0.286 103 T C -1.632 173.059 174.700 -0.015 0.000 1.026 103 T CA -2.089 60.007 62.100 -0.006 0.000 1.031 103 T CB 1.943 70.809 68.868 -0.004 0.000 1.046 103 T HN 0.504 nan 8.240 nan 0.000 0.479 104 P HA -0.100 nan 4.420 nan 0.000 0.218 104 P C 1.231 178.512 177.300 -0.031 0.000 1.146 104 P CA 1.236 64.315 63.100 -0.035 0.000 0.813 104 P CB -0.191 31.487 31.700 -0.037 0.000 0.778 105 A N -0.279 122.528 122.820 -0.021 0.000 2.121 105 A HA -0.160 4.160 4.320 0.000 0.000 0.218 105 A C 1.951 179.524 177.584 -0.019 0.000 1.154 105 A CA 1.164 53.189 52.037 -0.019 0.000 0.679 105 A CB -0.939 18.054 19.000 -0.012 0.000 0.795 105 A HN 0.300 nan 8.150 nan 0.000 0.458 106 Q N -0.872 118.918 119.800 -0.018 0.000 2.198 106 Q HA 0.339 4.679 4.340 0.000 0.000 0.209 106 Q C 1.139 177.127 176.000 -0.019 0.000 0.848 106 Q CA -0.303 55.492 55.803 -0.013 0.000 0.974 106 Q CB 0.156 28.892 28.738 -0.003 0.000 1.115 106 Q HN 0.682 nan 8.270 nan 0.000 0.494 107 I N 0.915 121.464 120.570 -0.036 0.000 2.151 107 I HA -0.303 3.867 4.170 0.000 0.000 0.243 107 I C 2.093 178.178 176.117 -0.053 0.000 1.080 107 I CA 1.833 63.102 61.300 -0.052 0.000 1.339 107 I CB -0.421 37.531 38.000 -0.081 0.000 1.039 107 I HN 0.297 nan 8.210 nan 0.000 0.409 108 T N -2.117 112.404 114.554 -0.054 0.000 3.227 108 T HA -0.010 4.340 4.350 0.000 0.000 0.257 108 T C 1.298 175.984 174.700 -0.023 0.000 1.162 108 T CA 0.480 62.550 62.100 -0.051 0.000 1.051 108 T CB -0.205 68.631 68.868 -0.053 0.000 0.953 108 T HN 0.363 nan 8.240 nan 0.000 0.535 109 K N 0.236 120.631 120.400 -0.010 0.000 2.402 109 K HA 0.166 4.486 4.320 0.000 0.000 0.204 109 K C -0.159 176.460 176.600 0.031 0.000 1.056 109 K CA 0.015 56.308 56.287 0.010 0.000 1.069 109 K CB 1.006 33.510 32.500 0.008 0.000 0.888 109 K HN 0.192 nan 8.250 nan 0.000 0.546 110 T N 0.761 115.332 114.554 0.028 0.000 2.771 110 T HA 0.078 4.428 4.350 0.000 0.000 0.281 110 T C 0.208 174.960 174.700 0.086 0.000 0.982 110 T CA -0.480 61.657 62.100 0.061 0.000 0.978 110 T CB 1.002 69.895 68.868 0.042 0.000 0.930 110 T HN 0.072 nan 8.240 nan 0.000 0.447 111 Y N 4.352 124.659 120.300 0.012 0.000 1.967 111 Y HA -0.318 4.232 4.550 0.000 0.000 0.255 111 Y C 2.304 178.218 175.900 0.023 0.000 1.197 111 Y CA 2.617 60.727 58.100 0.017 0.000 1.088 111 Y CB -0.931 37.543 38.460 0.023 0.000 0.917 111 Y HN 0.761 nan 8.280 nan 0.000 0.497 112 G N -0.694 108.026 108.800 -0.134 0.000 2.459 112 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 112 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 112 G C 1.057 175.867 174.900 -0.150 0.000 1.183 112 G CA 0.605 45.582 45.100 -0.206 0.000 0.776 112 G HN 0.839 nan 8.290 nan 0.000 0.552 113 G N 0.352 109.104 108.800 -0.081 0.000 2.368 113 G HA2 0.273 4.233 3.960 0.000 0.000 0.247 113 G HA3 0.273 4.233 3.960 0.000 0.000 0.247 113 G C -0.004 174.800 174.900 -0.161 0.000 0.855 113 G CA 0.752 45.790 45.100 -0.103 0.000 0.943 113 G HN 0.859 nan 8.290 nan 0.000 0.374 114 Q N 0.947 120.606 119.800 -0.234 0.000 2.418 114 Q HA 0.710 5.050 4.340 0.000 0.000 0.282 114 Q C -0.530 175.084 176.000 -0.644 0.000 1.044 114 Q CA -1.205 54.356 55.803 -0.403 0.000 0.813 114 Q CB 2.227 30.711 28.738 -0.423 0.000 1.428 114 Q HN 0.810 nan 8.270 nan 0.000 0.402 115 I N -1.722 118.431 120.570 -0.694 0.000 2.647 115 I HA 0.726 4.896 4.170 0.000 0.000 0.295 115 I C -1.583 174.133 176.117 -0.669 0.000 1.078 115 I CA -1.116 59.812 61.300 -0.621 0.000 1.048 115 I CB 1.444 39.285 38.000 -0.265 0.000 1.239 115 I HN 0.541 nan 8.210 nan 0.000 0.421 116 F N 4.049 123.988 119.950 -0.020 0.000 2.561 116 F HA 0.503 5.030 4.527 0.000 0.000 0.321 116 F C 0.182 175.978 175.800 -0.007 0.000 1.065 116 F CA -1.136 56.855 58.000 -0.014 0.000 0.934 116 F CB 1.597 40.587 39.000 -0.015 0.000 1.215 116 F HN 0.596 nan 8.300 nan 0.000 0.471 117 C N 4.671 124.085 119.300 0.190 0.000 2.203 117 C HA 0.636 5.096 4.460 0.000 0.000 0.413 117 C C 0.017 175.064 174.990 0.096 0.000 1.054 117 C CA -0.794 58.289 59.018 0.108 0.000 1.496 117 C CB -2.500 25.282 27.740 0.070 0.000 1.573 117 C HN 0.561 nan 8.230 nan 0.000 0.498 118 I N 4.702 125.332 120.570 0.100 0.000 2.648 118 I HA 0.498 4.668 4.170 0.000 0.000 0.284 118 I C 1.238 177.391 176.117 0.060 0.000 1.153 118 I CA 2.410 63.748 61.300 0.063 0.000 1.426 118 I CB 0.136 38.170 38.000 0.057 0.000 1.381 118 I HN 1.025 nan 8.210 nan 0.000 0.571 119 G N 3.572 112.399 108.800 0.046 0.000 2.756 119 G HA2 0.469 4.429 3.960 0.000 0.000 0.678 119 G HA3 0.469 4.429 3.960 0.000 0.000 0.678 119 G C -0.183 174.738 174.900 0.035 0.000 1.349 119 G CA -0.354 44.776 45.100 0.050 0.000 0.847 119 G HN 1.839 nan 8.290 nan 0.000 0.548 120 G N -2.010 106.804 108.800 0.023 0.000 3.363 120 G HA2 0.535 4.495 3.960 0.000 0.000 0.685 120 G HA3 0.535 4.495 3.960 0.000 0.000 0.685 120 G C 0.762 175.661 174.900 -0.002 0.000 1.199 120 G CA 0.792 45.893 45.100 0.002 0.000 0.946 120 G HN 2.441 nan 8.290 nan 0.000 0.558 121 A N 1.857 124.668 122.820 -0.014 0.000 2.121 121 A HA 0.177 4.497 4.320 0.000 0.000 0.218 121 A C 2.284 179.864 177.584 -0.007 0.000 1.154 121 A CA 2.146 54.177 52.037 -0.010 0.000 0.679 121 A CB -0.091 18.898 19.000 -0.018 0.000 0.795 121 A HN 1.425 nan 8.150 nan 0.000 0.458 122 I N -0.383 120.182 120.570 -0.008 0.000 2.928 122 I HA -0.032 4.138 4.170 0.000 0.000 0.266 122 I C 1.298 177.414 176.117 -0.001 0.000 1.234 122 I CA 0.732 62.029 61.300 -0.005 0.000 1.483 122 I CB -0.352 37.644 38.000 -0.006 0.000 1.097 122 I HN 0.662 nan 8.210 nan 0.000 0.455 123 Q N -2.031 117.770 119.800 0.002 0.000 2.448 123 Q HA 0.238 4.578 4.340 0.000 0.000 0.192 123 Q C 1.119 177.121 176.000 0.002 0.000 1.001 123 Q CA 0.044 55.850 55.803 0.005 0.000 1.018 123 Q CB -0.042 28.703 28.738 0.011 0.000 1.290 123 Q HN -0.039 nan 8.270 nan 0.000 0.517 124 T N -0.603 113.951 114.554 0.000 0.000 2.894 124 T HA 0.168 4.518 4.350 0.000 0.000 0.258 124 T C 0.517 175.213 174.700 -0.007 0.000 1.043 124 T CA 0.748 62.844 62.100 -0.006 0.000 1.141 124 T CB -0.326 68.534 68.868 -0.013 0.000 0.873 124 T HN 0.501 nan 8.240 nan 0.000 0.449 125 L N 1.042 122.261 121.223 -0.007 0.000 4.696 125 L HA -0.184 4.156 4.340 0.000 0.000 0.425 125 L C 0.019 176.882 176.870 -0.013 0.000 1.115 125 L CA -0.311 54.527 54.840 -0.003 0.000 0.996 125 L CB -2.503 39.562 42.059 0.011 0.000 2.077 125 L HN 0.193 nan 8.230 nan 0.000 0.792 126 S N -0.403 115.278 115.700 -0.032 0.000 2.610 126 S HA 0.486 4.956 4.470 0.000 0.000 0.273 126 S C -1.958 172.599 174.600 -0.072 0.000 1.274 126 S CA -0.927 57.249 58.200 -0.041 0.000 1.023 126 S CB 1.385 64.557 63.200 -0.047 0.000 0.962 126 S HN -0.014 nan 8.310 nan 0.000 0.523 127 P HA 0.101 nan 4.420 nan 0.000 0.263 127 P C -0.829 176.364 177.300 -0.177 0.000 1.195 127 P CA 0.081 63.090 63.100 -0.152 0.000 0.762 127 P CB 0.305 31.922 31.700 -0.139 0.000 0.799 128 L N 5.165 126.251 121.223 -0.229 0.000 2.312 128 L HA 0.452 4.792 4.340 0.000 0.000 0.281 128 L C -0.017 176.733 176.870 -0.201 0.000 1.070 128 L CA -0.516 54.163 54.840 -0.268 0.000 0.805 128 L CB 0.644 42.447 42.059 -0.427 0.000 1.174 128 L HN 0.310 nan 8.230 nan 0.000 0.434 129 I N 4.411 124.896 120.570 -0.143 0.000 2.447 129 I HA 0.270 4.440 4.170 0.000 0.000 0.287 129 I C -0.608 175.538 176.117 0.048 0.000 1.023 129 I CA -0.615 60.680 61.300 -0.008 0.000 1.083 129 I CB 2.146 40.120 38.000 -0.044 0.000 1.245 129 I HN 0.156 nan 8.210 nan 0.000 0.434 130 V N 6.545 126.583 119.914 0.206 0.000 2.266 130 V HA 0.251 4.371 4.120 0.000 0.000 0.271 130 V C 0.273 176.664 176.094 0.496 0.000 1.032 130 V CA -0.866 61.627 62.300 0.322 0.000 0.806 130 V CB 0.670 32.724 31.823 0.385 0.000 1.052 130 V HN 0.633 nan 8.190 nan 0.000 0.449 131 K N 2.135 122.690 120.400 0.258 0.000 2.448 131 K HA 0.161 4.481 4.320 0.000 0.000 0.278 131 K C 0.312 176.871 176.600 -0.067 0.000 1.009 131 K CA -0.126 56.254 56.287 0.155 0.000 0.995 131 K CB 0.709 33.198 32.500 -0.019 0.000 0.917 131 K HN 0.752 nan 8.250 nan 0.000 0.481 132 C N 6.598 125.571 119.300 -0.545 0.000 2.566 132 C HA 0.241 4.701 4.460 0.000 0.000 0.393 132 C C -1.897 172.785 174.990 -0.514 0.000 1.309 132 C CA -1.953 56.306 59.018 -1.265 0.000 1.801 132 C CB -0.376 26.143 27.740 -2.035 0.000 2.493 132 C HN 0.587 nan 8.230 nan 0.000 0.575 133 P HA 0.064 nan 4.420 nan 0.000 0.256 133 P C 0.992 178.214 177.300 -0.130 0.000 1.688 133 P CA 0.419 63.439 63.100 -0.133 0.000 1.162 133 P CB 0.035 31.715 31.700 -0.034 0.000 1.870 134 L N 1.632 122.763 121.223 -0.154 0.000 2.263 134 L HA -0.237 4.103 4.340 0.000 0.000 0.216 134 L C 1.976 178.806 176.870 -0.067 0.000 1.111 134 L CA 1.629 56.399 54.840 -0.117 0.000 0.773 134 L CB -0.515 41.484 42.059 -0.100 0.000 0.906 134 L HN 0.208 nan 8.230 nan 0.000 0.439 135 E N -0.347 119.821 120.200 -0.052 0.000 2.160 135 E HA -0.233 4.117 4.350 0.000 0.000 0.195 135 E C 2.008 178.597 176.600 -0.019 0.000 0.991 135 E CA 1.347 57.728 56.400 -0.031 0.000 0.810 135 E CB -0.235 29.453 29.700 -0.020 0.000 0.742 135 E HN 0.528 nan 8.360 nan 0.000 0.466 136 M N -0.496 119.098 119.600 -0.011 0.000 2.514 136 M HA 0.099 4.579 4.480 0.000 0.000 0.258 136 M C 0.481 176.788 176.300 0.012 0.000 1.119 136 M CA 0.360 55.668 55.300 0.014 0.000 1.111 136 M CB 0.142 32.769 32.600 0.046 0.000 1.390 136 M HN 0.082 nan 8.290 nan 0.000 0.475 137 M N -0.027 119.567 119.600 -0.009 0.000 2.278 137 M HA 0.269 4.749 4.480 0.000 0.000 0.227 137 M C 0.198 176.478 176.300 -0.033 0.000 1.138 137 M CA -0.000 55.297 55.300 -0.005 0.000 1.014 137 M CB -0.009 32.582 32.600 -0.016 0.000 1.289 137 M HN -0.114 nan 8.290 nan 0.000 0.567 138 Q N 2.277 122.052 119.800 -0.043 0.000 2.401 138 Q HA 0.300 4.640 4.340 0.000 0.000 0.260 138 Q C -2.071 173.873 176.000 -0.093 0.000 1.034 138 Q CA -1.738 53.999 55.803 -0.109 0.000 0.737 138 Q CB 1.598 30.260 28.738 -0.127 0.000 1.227 138 Q HN 0.275 nan 8.270 nan 0.000 0.488 139 P HA -0.132 nan 4.420 nan 0.000 0.219 139 P C 0.049 177.326 177.300 -0.038 0.000 1.146 139 P CA 0.602 63.669 63.100 -0.054 0.000 0.808 139 P CB 0.333 32.002 31.700 -0.052 0.000 0.779 140 R N 0.824 121.270 120.500 -0.091 0.000 2.474 140 R HA 0.078 4.418 4.340 0.000 0.000 0.339 140 R C 1.050 177.396 176.300 0.076 0.000 1.033 140 R CA 0.016 56.108 56.100 -0.014 0.000 0.997 140 R CB 0.072 30.310 30.300 -0.103 0.000 0.963 140 R HN 0.078 nan 8.270 nan 0.000 0.438 141 V N 2.775 122.731 119.914 0.069 0.000 3.406 141 V HA -0.010 4.110 4.120 0.000 0.000 0.263 141 V C 0.581 176.718 176.094 0.071 0.000 1.172 141 V CA 1.163 63.502 62.300 0.065 0.000 1.140 141 V CB -0.220 31.621 31.823 0.030 0.000 0.784 141 V HN 0.568 nan 8.190 nan 0.000 0.467 142 K N 0.086 120.540 120.400 0.090 0.000 2.587 142 K HA 0.420 4.740 4.320 0.000 0.000 0.256 142 K C -1.626 175.019 176.600 0.076 0.000 0.974 142 K CA -0.436 55.884 56.287 0.055 0.000 0.855 142 K CB 1.802 34.306 32.500 0.007 0.000 1.292 142 K HN 0.089 nan 8.250 nan 0.000 0.444 143 D N 0.171 120.597 120.400 0.043 0.000 2.895 143 D HA 0.350 4.990 4.640 0.000 0.000 0.320 143 D C 0.126 176.367 176.300 -0.099 0.000 1.249 143 D CA -0.401 53.630 54.000 0.051 0.000 0.997 143 D CB 1.880 42.824 40.800 0.239 0.000 1.430 143 D HN 0.286 nan 8.370 nan 0.000 0.558 144 S N -0.737 114.927 115.700 -0.059 0.000 2.527 144 S HA 0.196 4.666 4.470 0.000 0.000 0.222 144 S C 0.932 175.464 174.600 -0.113 0.000 0.985 144 S CA 0.067 58.217 58.200 -0.083 0.000 0.921 144 S CB -0.442 62.760 63.200 0.002 0.000 0.772 144 S HN 0.398 nan 8.310 nan 0.000 0.529 145 I N -1.227 119.224 120.570 -0.199 0.000 3.002 145 I HA 0.653 4.823 4.170 0.000 0.000 0.310 145 I C -0.959 174.921 176.117 -0.393 0.000 1.087 145 I CA -1.337 59.785 61.300 -0.296 0.000 1.017 145 I CB 1.910 39.681 38.000 -0.382 0.000 1.226 145 I HN -0.277 nan 8.210 nan 0.000 0.443 146 Q N 2.549 122.165 119.800 -0.307 0.000 2.398 146 Q HA 0.406 4.746 4.340 0.000 0.000 0.251 146 Q C -1.851 174.031 176.000 -0.196 0.000 0.999 146 Q CA -0.375 55.307 55.803 -0.201 0.000 0.874 146 Q CB 0.658 29.341 28.738 -0.092 0.000 1.215 146 Q HN 0.553 nan 8.270 nan 0.000 0.470 147 Y N 2.886 123.195 120.300 0.015 0.000 2.336 147 Y HA 0.070 4.620 4.550 0.000 0.000 0.331 147 Y C 0.880 176.792 175.900 0.020 0.000 1.211 147 Y CA -0.270 57.842 58.100 0.020 0.000 1.346 147 Y CB 0.695 39.170 38.460 0.025 0.000 1.271 147 Y HN 0.595 nan 8.280 nan 0.000 0.538 148 L N 1.041 122.377 121.223 0.189 0.000 2.558 148 L HA 0.027 4.367 4.340 0.000 0.000 0.225 148 L C 0.168 177.101 176.870 0.105 0.000 1.128 148 L CA 0.477 55.385 54.840 0.112 0.000 0.868 148 L CB -0.254 41.855 42.059 0.083 0.000 1.006 148 L HN 0.664 nan 8.230 nan 0.000 0.454 149 D N -1.728 118.743 120.400 0.119 0.000 2.670 149 D HA 0.045 4.685 4.640 0.000 0.000 0.255 149 D C 0.697 177.037 176.300 0.066 0.000 1.286 149 D CA -0.208 53.839 54.000 0.079 0.000 0.830 149 D CB 0.014 40.847 40.800 0.055 0.000 1.065 149 D HN -0.017 nan 8.370 nan 0.000 0.486 150 S N 1.433 117.185 115.700 0.087 0.000 2.576 150 S HA 0.213 4.683 4.470 0.000 0.000 0.272 150 S C -2.155 172.496 174.600 0.085 0.000 1.352 150 S CA -0.872 57.372 58.200 0.074 0.000 1.021 150 S CB 0.548 63.803 63.200 0.091 0.000 0.887 150 S HN 0.043 nan 8.310 nan 0.000 0.542 151 P HA 0.213 nan 4.420 nan 0.000 0.271 151 P C -1.111 176.311 177.300 0.203 0.000 1.218 151 P CA -0.244 62.945 63.100 0.148 0.000 0.780 151 P CB 0.448 32.213 31.700 0.108 0.000 0.901 152 K N 3.271 123.822 120.400 0.252 0.000 2.443 152 K HA 0.421 4.741 4.320 0.000 0.000 0.252 152 K C -1.369 175.351 176.600 0.201 0.000 0.933 152 K CA -0.858 55.545 56.287 0.194 0.000 0.792 152 K CB 1.664 34.234 32.500 0.117 0.000 1.185 152 K HN 0.469 nan 8.250 nan 0.000 0.425 153 L N 5.340 126.597 121.223 0.056 0.000 2.295 153 L HA 0.378 4.718 4.340 0.000 0.000 0.285 153 L C -1.300 175.452 176.870 -0.197 0.000 1.035 153 L CA -1.073 53.608 54.840 -0.266 0.000 0.806 153 L CB 1.030 42.852 42.059 -0.395 0.000 1.214 153 L HN 0.603 nan 8.230 nan 0.000 0.426 154 L N 6.389 127.467 121.223 -0.242 0.000 2.276 154 L HA 0.508 4.848 4.340 0.000 0.000 0.286 154 L C -0.163 176.606 176.870 -0.169 0.000 1.024 154 L CA 0.131 54.881 54.840 -0.150 0.000 0.826 154 L CB 1.320 43.316 42.059 -0.105 0.000 1.211 154 L HN 0.415 nan 8.230 nan 0.000 0.422 155 I N 2.010 122.508 120.570 -0.121 0.000 2.562 155 I HA 0.603 4.773 4.170 0.000 0.000 0.301 155 I C -0.121 175.959 176.117 -0.061 0.000 1.003 155 I CA -0.523 60.718 61.300 -0.098 0.000 1.127 155 I CB 2.215 40.164 38.000 -0.084 0.000 1.304 155 I HN 0.590 nan 8.210 nan 0.000 0.446 156 S N 6.446 122.117 115.700 -0.049 0.000 2.575 156 S HA 0.756 5.226 4.470 0.000 0.000 0.278 156 S C -1.224 173.366 174.600 -0.017 0.000 1.139 156 S CA -0.492 57.688 58.200 -0.034 0.000 0.954 156 S CB 1.353 64.526 63.200 -0.044 0.000 1.054 156 S HN 0.434 nan 8.310 nan 0.000 0.483 157 I N 3.081 123.647 120.570 -0.006 0.000 2.582 157 I HA 0.519 4.689 4.170 0.000 0.000 0.292 157 I C -0.484 175.638 176.117 0.008 0.000 1.066 157 I CA -0.307 60.997 61.300 0.007 0.000 1.053 157 I CB 2.807 40.815 38.000 0.014 0.000 1.241 157 I HN 0.833 nan 8.210 nan 0.000 0.421 158 T N 2.684 117.247 114.554 0.015 0.000 2.906 158 T HA 0.863 5.213 4.350 0.000 0.000 0.302 158 T C -0.350 174.367 174.700 0.029 0.000 1.002 158 T CA -0.751 61.359 62.100 0.016 0.000 0.988 158 T CB 1.351 70.226 68.868 0.011 0.000 0.972 158 T HN 0.642 nan 8.240 nan 0.000 0.447 159 A N 2.815 125.652 122.820 0.029 0.000 2.271 159 A HA 0.677 4.997 4.320 0.000 0.000 0.288 159 A C 0.495 178.113 177.584 0.056 0.000 1.094 159 A CA -0.661 51.401 52.037 0.041 0.000 0.828 159 A CB 0.373 19.386 19.000 0.022 0.000 1.091 159 A HN 0.811 nan 8.150 nan 0.000 0.493 160 Q N 0.772 120.627 119.800 0.091 0.000 2.330 160 Q HA 0.161 4.501 4.340 0.000 0.000 0.279 160 Q C -1.413 174.641 176.000 0.089 0.000 1.024 160 Q CA -0.887 54.987 55.803 0.118 0.000 0.900 160 Q CB 0.581 29.461 28.738 0.237 0.000 1.221 160 Q HN 0.488 nan 8.270 nan 0.000 0.396 161 P HA -0.142 nan 4.420 nan 0.000 0.216 161 P C -0.319 177.018 177.300 0.061 0.000 1.153 161 P CA 1.322 64.454 63.100 0.053 0.000 0.858 161 P CB -0.026 31.700 31.700 0.043 0.000 0.789 162 T N -1.501 113.109 114.554 0.094 0.000 3.151 162 T HA 0.652 5.002 4.350 0.000 0.000 0.332 162 T C 0.455 175.247 174.700 0.154 0.000 1.245 162 T CA -0.844 61.321 62.100 0.108 0.000 1.019 162 T CB 0.137 69.076 68.868 0.118 0.000 1.109 162 T HN 0.218 nan 8.240 nan 0.000 0.621 163 A N 5.531 128.384 122.820 0.056 0.000 2.586 163 A HA 0.410 4.730 4.320 0.000 0.000 0.231 163 A C -1.421 176.001 177.584 -0.269 0.000 1.055 163 A CA -0.972 51.033 52.037 -0.054 0.000 0.756 163 A CB -0.297 18.662 19.000 -0.068 0.000 0.988 163 A HN 0.650 nan 8.150 nan 0.000 0.509 164 P HA 0.159 nan 4.420 nan 0.000 0.274 164 P C -2.075 174.887 177.300 -0.564 0.000 1.237 164 P CA -1.320 60.894 63.100 -1.477 0.000 0.793 164 P CB 0.341 31.041 31.700 -1.666 0.000 0.977 165 P HA -0.054 nan 4.420 nan 0.000 0.220 165 P C 0.399 177.613 177.300 -0.144 0.000 1.148 165 P CA 1.431 64.429 63.100 -0.169 0.000 0.803 165 P CB 0.253 31.902 31.700 -0.084 0.000 0.782 166 A N -0.858 121.858 122.820 -0.173 0.000 2.564 166 A HA 0.571 4.891 4.320 0.000 0.000 0.288 166 A C -0.455 177.074 177.584 -0.091 0.000 1.164 166 A CA -0.476 51.504 52.037 -0.094 0.000 0.712 166 A CB 0.691 19.666 19.000 -0.042 0.000 1.303 166 A HN -0.037 nan 8.150 nan 0.000 0.418 167 S N 0.443 116.140 115.700 -0.005 0.000 2.549 167 S HA 0.286 4.756 4.470 0.000 0.000 0.286 167 S C 1.352 175.976 174.600 0.040 0.000 1.314 167 S CA 0.357 58.581 58.200 0.041 0.000 1.062 167 S CB 0.701 63.997 63.200 0.160 0.000 0.865 167 S HN 1.056 nan 8.310 nan 0.000 0.498 168 T N -2.718 111.857 114.554 0.035 0.000 3.067 168 T HA 0.162 4.512 4.350 0.000 0.000 0.257 168 T C 0.695 175.433 174.700 0.065 0.000 1.105 168 T CA 0.218 62.355 62.100 0.062 0.000 1.104 168 T CB -0.916 68.001 68.868 0.082 0.000 0.925 168 T HN 0.947 nan 8.240 nan 0.000 0.498 169 C N 0.118 119.449 119.300 0.052 0.000 3.146 169 C HA 0.722 5.182 4.460 0.000 0.000 0.405 169 C C -0.866 174.108 174.990 -0.026 0.000 1.012 169 C CA -2.055 56.984 59.018 0.034 0.000 1.217 169 C CB -0.079 27.683 27.740 0.037 0.000 1.599 169 C HN 0.421 nan 8.230 nan 0.000 0.567 170 I N 2.620 123.138 120.570 -0.087 0.000 2.396 170 I HA 0.487 4.657 4.170 0.000 0.000 0.292 170 I C -0.074 175.974 176.117 -0.115 0.000 0.999 170 I CA -0.405 60.686 61.300 -0.348 0.000 1.310 170 I CB 1.170 38.863 38.000 -0.512 0.000 1.404 170 I HN 0.597 nan 8.210 nan 0.000 0.496 171 I N 5.487 125.947 120.570 -0.184 0.000 2.382 171 I HA 0.258 4.428 4.170 0.000 0.000 0.285 171 I C 0.105 176.198 176.117 -0.039 0.000 1.007 171 I CA -0.288 60.991 61.300 -0.035 0.000 1.142 171 I CB 1.598 39.568 38.000 -0.050 0.000 1.289 171 I HN 0.625 nan 8.210 nan 0.000 0.453 172 T N 2.872 117.472 114.554 0.075 0.000 2.940 172 T HA 0.713 5.063 4.350 0.000 0.000 0.288 172 T C -0.520 174.192 174.700 0.019 0.000 1.033 172 T CA -0.789 61.335 62.100 0.040 0.000 1.033 172 T CB 2.366 71.268 68.868 0.058 0.000 1.079 172 T HN 0.146 nan 8.240 nan 0.000 0.496 173 V N 2.175 122.087 119.914 -0.004 0.000 2.407 173 V HA 0.589 4.709 4.120 0.000 0.000 0.291 173 V C -0.266 175.696 176.094 -0.221 0.000 1.018 173 V CA -0.536 61.742 62.300 -0.037 0.000 0.842 173 V CB 1.618 33.523 31.823 0.136 0.000 0.996 173 V HN 1.143 nan 8.190 nan 0.000 0.426 174 S N 2.650 117.900 115.700 -0.749 0.000 2.607 174 S HA 0.997 5.467 4.470 0.000 0.000 0.303 174 S C 0.208 173.766 174.600 -1.736 0.000 1.086 174 S CA -0.169 57.265 58.200 -1.276 0.000 0.995 174 S CB 2.101 64.583 63.200 -1.198 0.000 1.084 174 S HN 1.207 nan 8.310 nan 0.000 0.507 175 G N 0.170 107.854 108.800 -1.859 0.000 2.340 175 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 175 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 175 G C -1.779 172.746 174.900 -0.626 0.000 1.291 175 G CA -0.520 43.946 45.100 -1.058 0.000 0.841 175 G HN 0.629 nan 8.290 nan 0.000 0.500 176 T N 0.688 115.186 114.554 -0.094 0.000 2.879 176 T HA 0.604 4.954 4.350 0.000 0.000 0.290 176 T C -0.418 174.373 174.700 0.152 0.000 0.993 176 T CA -0.283 61.858 62.100 0.068 0.000 0.975 176 T CB 1.252 70.153 68.868 0.056 0.000 0.981 176 T HN 0.463 nan 8.240 nan 0.000 0.439 177 L N 2.123 123.454 121.223 0.180 0.000 2.322 177 L HA 0.679 5.019 4.340 0.000 0.000 0.279 177 L C 0.396 177.290 176.870 0.039 0.000 1.036 177 L CA -0.701 54.205 54.840 0.110 0.000 0.807 177 L CB 1.779 43.890 42.059 0.086 0.000 1.226 177 L HN 0.527 nan 8.230 nan 0.000 0.433 178 S N 4.030 119.741 115.700 0.019 0.000 2.566 178 S HA 0.731 5.201 4.470 0.000 0.000 0.324 178 S C -0.523 174.060 174.600 -0.028 0.000 1.081 178 S CA -0.630 57.570 58.200 0.001 0.000 1.105 178 S CB 0.361 63.579 63.200 0.031 0.000 0.981 178 S HN 0.493 nan 8.310 nan 0.000 0.464 179 M N 3.704 123.223 119.600 -0.136 0.000 2.716 179 M HA 0.641 5.121 4.480 0.000 0.000 0.307 179 M C -0.714 175.491 176.300 -0.158 0.000 1.223 179 M CA -0.756 54.396 55.300 -0.247 0.000 0.871 179 M CB 2.279 34.520 32.600 -0.598 0.000 1.739 179 M HN 0.948 nan 8.290 nan 0.000 0.475 180 H N -2.632 116.430 119.070 -0.014 0.000 2.935 180 H HA 0.538 5.094 4.556 0.000 0.000 0.297 180 H C -1.322 174.233 175.328 0.378 0.000 1.423 180 H CA -1.155 54.990 56.048 0.162 0.000 1.161 180 H CB 0.737 30.542 29.762 0.072 0.000 1.841 180 H HN 0.647 nan 8.280 nan 0.000 0.506 181 S N 1.583 117.609 115.700 0.543 0.000 3.723 181 S HA -0.087 4.383 4.470 0.000 0.000 0.621 181 S C -2.654 172.117 174.600 0.285 0.000 0.618 181 S CA 0.068 58.523 58.200 0.425 0.000 1.427 181 S CB -1.201 62.337 63.200 0.564 0.000 0.882 181 S HN 0.882 nan 8.310 nan 0.000 0.913 182 P HA 0.154 nan 4.420 nan 0.000 0.265 182 P C -0.124 177.184 177.300 0.014 0.000 1.193 182 P CA -0.241 62.873 63.100 0.023 0.000 0.765 182 P CB 0.627 32.318 31.700 -0.015 0.000 0.823 183 L N 4.963 126.172 121.223 -0.024 0.000 2.264 183 L HA 0.350 4.690 4.340 0.000 0.000 0.289 183 L C 0.417 177.301 176.870 0.023 0.000 1.044 183 L CA -0.947 53.887 54.840 -0.009 0.000 0.807 183 L CB 0.206 42.243 42.059 -0.037 0.000 1.192 183 L HN 0.264 nan 8.230 nan 0.000 0.425 184 I N 5.379 125.958 120.570 0.016 0.000 2.494 184 I HA 0.095 4.265 4.170 0.000 0.000 0.289 184 I C 0.466 176.604 176.117 0.036 0.000 1.106 184 I CA 0.586 61.900 61.300 0.023 0.000 1.369 184 I CB 0.541 38.547 38.000 0.010 0.000 1.410 184 I HN 0.682 nan 8.210 nan 0.000 0.523 185 T N 3.826 118.427 114.554 0.078 0.000 2.618 185 T HA 0.164 4.514 4.350 0.000 0.000 0.293 185 T C -1.467 173.297 174.700 0.107 0.000 1.093 185 T CA -0.572 61.574 62.100 0.077 0.000 1.061 185 T CB 1.726 70.632 68.868 0.063 0.000 1.498 185 T HN 0.557 nan 8.240 nan 0.000 0.494 186 D N 0.781 121.242 120.400 0.102 0.000 2.295 186 D HA 0.338 4.978 4.640 0.000 0.000 0.248 186 D C 1.085 177.504 176.300 0.199 0.000 1.154 186 D CA -0.010 54.050 54.000 0.099 0.000 0.857 186 D CB 1.244 42.076 40.800 0.054 0.000 1.117 186 D HN 0.561 nan 8.370 nan 0.000 0.468 187 T N -0.069 114.567 114.554 0.136 0.000 3.105 187 T HA 0.031 4.381 4.350 0.000 0.000 0.253 187 T C 1.734 176.478 174.700 0.073 0.000 1.047 187 T CA 0.059 62.228 62.100 0.115 0.000 0.944 187 T CB 0.071 68.854 68.868 -0.142 0.000 1.016 187 T HN 0.224 nan 8.240 nan 0.000 0.544 188 S N 2.010 117.748 115.700 0.063 0.000 2.387 188 S HA -0.068 4.402 4.470 0.000 0.000 0.230 188 S C 1.021 175.653 174.600 0.053 0.000 1.035 188 S CA 1.667 59.890 58.200 0.039 0.000 1.014 188 S CB -0.452 62.767 63.200 0.031 0.000 0.836 188 S HN 0.912 nan 8.310 nan 0.000 0.466 189 T N 0.000 114.606 114.554 0.087 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.153 62.100 0.089 0.000 1.349 189 T CB 0.000 68.896 68.868 0.047 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658