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 3o6m_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFAFS SYDMSWFCQT PEKRLEWVAS DATA SEQUENCE ISSGGSYTYY PDSVKGRFTI SRDNARNTLY LQMNSLRSED TALYYcARDY DATA SEQUENCE DYGVDYWGQG TSVTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.542 176.600 -0.096 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 V N 2.700 122.452 119.914 -0.270 0.000 2.681 2 V HA 0.013 4.125 4.120 -0.013 0.000 0.306 2 V C 0.404 176.334 176.094 -0.273 0.000 1.077 2 V CA 0.948 62.983 62.300 -0.443 0.000 1.224 2 V CB 0.084 31.079 31.823 -1.379 0.000 0.879 2 V HN 0.649 nan 8.190 nan 0.000 0.494 3 K N 4.587 124.949 120.400 -0.063 0.000 2.525 3 K HA 0.699 5.012 4.320 -0.013 0.000 0.254 3 K C -1.750 174.885 176.600 0.059 0.000 0.934 3 K CA -0.743 55.542 56.287 -0.003 0.000 0.802 3 K CB 1.678 34.184 32.500 0.010 0.000 1.295 3 K HN 0.571 nan 8.250 nan 0.000 0.433 4 L N 3.931 125.182 121.223 0.046 0.000 2.441 4 L HA 0.478 4.810 4.340 -0.013 0.000 0.270 4 L C -1.156 175.742 176.870 0.047 0.000 0.973 4 L CA -1.099 53.767 54.840 0.043 0.000 0.842 4 L CB 2.041 44.123 42.059 0.039 0.000 1.239 4 L HN 0.268 nan 8.230 nan 0.000 0.406 5 V N 2.533 122.461 119.914 0.023 0.000 2.325 5 V HA 0.278 4.390 4.120 -0.013 0.000 0.280 5 V C -0.210 175.915 176.094 0.050 0.000 1.016 5 V CA -0.606 61.719 62.300 0.041 0.000 0.818 5 V CB 1.634 33.471 31.823 0.023 0.000 1.019 5 V HN 0.661 nan 8.190 nan 0.000 0.434 6 E N 2.799 123.056 120.200 0.095 0.000 2.331 6 E HA 0.627 4.969 4.350 -0.013 0.000 0.272 6 E C 0.107 176.792 176.600 0.142 0.000 1.036 6 E CA -0.076 56.423 56.400 0.166 0.000 0.864 6 E CB 1.293 31.155 29.700 0.270 0.000 1.035 6 E HN 0.790 nan 8.360 nan 0.000 0.408 7 S N 0.221 116.013 115.700 0.154 0.000 2.618 7 S HA 0.786 5.248 4.470 -0.013 0.000 0.277 7 S C 0.550 175.197 174.600 0.079 0.000 1.138 7 S CA -0.406 57.851 58.200 0.095 0.000 0.844 7 S CB 1.846 65.083 63.200 0.062 0.000 1.127 7 S HN 0.901 nan 8.310 nan 0.000 0.474 8 G N -0.434 108.385 108.800 0.032 0.000 2.205 8 G HA2 0.096 4.048 3.960 -0.013 0.000 0.180 8 G HA3 0.096 4.048 3.960 -0.013 0.000 0.180 8 G C 0.527 175.403 174.900 -0.040 0.000 1.004 8 G CA -0.099 44.998 45.100 -0.006 0.000 0.670 8 G HN 1.403 nan 8.290 nan 0.000 0.496 9 G N -0.363 108.424 108.800 -0.023 0.000 2.572 9 G HA2 0.790 4.742 3.960 -0.013 0.000 0.261 9 G HA3 0.790 4.742 3.960 -0.013 0.000 0.261 9 G C 0.533 175.413 174.900 -0.034 0.000 1.197 9 G CA 0.666 45.744 45.100 -0.036 0.000 0.870 9 G HN 1.634 nan 8.290 nan 0.000 0.548 10 G N -1.190 107.589 108.800 -0.034 0.000 2.317 10 G HA2 0.463 4.415 3.960 -0.013 0.000 0.293 10 G HA3 0.463 4.415 3.960 -0.013 0.000 0.293 10 G C -1.680 173.207 174.900 -0.021 0.000 1.287 10 G CA -0.722 44.358 45.100 -0.033 0.000 0.850 10 G HN 1.114 nan 8.290 nan 0.000 0.515 11 L N 0.925 122.138 121.223 -0.015 0.000 2.319 11 L HA 0.692 5.024 4.340 -0.013 0.000 0.280 11 L C 0.036 176.925 176.870 0.030 0.000 1.099 11 L CA -0.338 54.513 54.840 0.019 0.000 0.828 11 L CB 0.785 42.859 42.059 0.025 0.000 1.150 11 L HN 0.582 nan 8.230 nan 0.000 0.442 12 V N 3.773 123.714 119.914 0.045 0.000 3.040 12 V HA 0.534 4.646 4.120 -0.013 0.000 0.312 12 V C -0.106 176.023 176.094 0.057 0.000 1.115 12 V CA -1.275 61.043 62.300 0.031 0.000 0.998 12 V CB 1.871 33.692 31.823 -0.004 0.000 1.042 12 V HN 0.624 nan 8.190 nan 0.000 0.433 13 K N 1.998 122.423 120.400 0.042 0.000 2.154 13 K HA 0.427 4.739 4.320 -0.013 0.000 0.264 13 K C -2.613 174.009 176.600 0.037 0.000 1.008 13 K CA -1.511 54.803 56.287 0.045 0.000 0.937 13 K CB 0.607 33.127 32.500 0.033 0.000 1.002 13 K HN 0.426 nan 8.250 nan 0.000 0.469 14 P HA -0.069 nan 4.420 nan 0.000 0.264 14 P C 0.513 177.827 177.300 0.023 0.000 1.183 14 P CA 0.904 64.025 63.100 0.034 0.000 0.763 14 P CB 0.565 32.283 31.700 0.029 0.000 0.807 15 G N 1.606 110.420 108.800 0.023 0.000 2.253 15 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.251 15 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.251 15 G C 0.705 175.609 174.900 0.006 0.000 0.998 15 G CA 0.011 45.120 45.100 0.014 0.000 0.621 15 G HN 0.892 nan 8.290 nan 0.000 0.524 16 G N -0.323 108.480 108.800 0.004 0.000 2.588 16 G HA2 0.570 4.522 3.960 -0.013 0.000 0.278 16 G HA3 0.570 4.522 3.960 -0.013 0.000 0.278 16 G C 0.071 174.951 174.900 -0.034 0.000 1.307 16 G CA 0.858 45.950 45.100 -0.013 0.000 1.016 16 G HN 0.982 nan 8.290 nan 0.000 0.503 17 S N -1.609 114.056 115.700 -0.058 0.000 2.634 17 S HA 0.744 5.206 4.470 -0.013 0.000 0.296 17 S C -1.317 173.207 174.600 -0.126 0.000 1.104 17 S CA -0.393 57.747 58.200 -0.100 0.000 0.920 17 S CB 1.861 65.005 63.200 -0.093 0.000 1.111 17 S HN 0.583 nan 8.310 nan 0.000 0.493 18 L N 1.974 123.083 121.223 -0.190 0.000 2.592 18 L HA 0.530 4.862 4.340 -0.013 0.000 0.258 18 L C -1.481 175.233 176.870 -0.259 0.000 0.926 18 L CA -0.273 54.446 54.840 -0.201 0.000 0.885 18 L CB 1.910 43.837 42.059 -0.221 0.000 1.380 18 L HN 0.686 nan 8.230 nan 0.000 0.415 19 K N 4.676 124.955 120.400 -0.201 0.000 2.323 19 K HA 0.739 5.051 4.320 -0.013 0.000 0.259 19 K C -1.552 174.951 176.600 -0.162 0.000 0.947 19 K CA -0.554 55.613 56.287 -0.199 0.000 0.819 19 K CB 1.081 33.498 32.500 -0.139 0.000 1.109 19 K HN 0.673 nan 8.250 nan 0.000 0.429 20 L N 2.189 123.268 121.223 -0.241 0.000 2.360 20 L HA 0.449 4.782 4.340 -0.013 0.000 0.271 20 L C -0.033 176.910 176.870 0.122 0.000 1.057 20 L CA -0.831 53.911 54.840 -0.164 0.000 0.803 20 L CB 1.865 43.618 42.059 -0.510 0.000 1.207 20 L HN 0.639 nan 8.230 nan 0.000 0.445 21 S N 0.301 116.154 115.700 0.256 0.000 2.542 21 S HA 0.490 4.952 4.470 -0.013 0.000 0.293 21 S C -1.246 173.530 174.600 0.293 0.000 1.089 21 S CA -0.512 57.864 58.200 0.293 0.000 0.961 21 S CB 2.035 65.354 63.200 0.199 0.000 1.062 21 S HN 0.703 nan 8.310 nan 0.000 0.483 22 c N 3.391 122.054 118.600 0.105 0.000 2.442 22 c HA 0.790 5.352 4.570 -0.013 0.000 0.335 22 c C 0.086 174.078 174.090 -0.164 0.000 1.134 22 c CA -0.575 55.739 56.329 -0.025 0.000 1.344 22 c CB -0.961 41.444 42.510 -0.176 0.000 1.956 22 c HN 0.946 nan 8.230 nan 0.000 0.438 23 A N 4.906 127.650 122.820 -0.128 0.000 2.350 23 A HA 0.679 4.992 4.320 -0.013 0.000 0.293 23 A C 0.463 177.939 177.584 -0.180 0.000 1.231 23 A CA 0.271 52.197 52.037 -0.185 0.000 0.883 23 A CB 0.146 19.081 19.000 -0.108 0.000 1.133 23 A HN 1.734 nan 8.150 nan 0.000 0.533 24 A N 3.154 125.782 122.820 -0.320 0.000 2.301 24 A HA 0.774 5.086 4.320 -0.013 0.000 0.312 24 A C 0.453 177.878 177.584 -0.265 0.000 1.182 24 A CA 0.176 52.083 52.037 -0.218 0.000 0.826 24 A CB 0.501 19.348 19.000 -0.255 0.000 1.134 24 A HN 1.814 nan 8.150 nan 0.000 0.501 25 S N 0.398 116.048 115.700 -0.083 0.000 2.685 25 S HA 0.757 5.219 4.470 -0.013 0.000 0.282 25 S C 0.546 175.175 174.600 0.048 0.000 1.159 25 S CA -0.022 58.114 58.200 -0.108 0.000 0.833 25 S CB 1.063 64.220 63.200 -0.072 0.000 1.151 25 S HN 2.542 nan 8.310 nan 0.000 0.485 26 G N 0.082 108.889 108.800 0.012 0.000 2.155 26 G HA2 -0.134 3.818 3.960 -0.013 0.000 0.257 26 G HA3 -0.134 3.818 3.960 -0.013 0.000 0.257 26 G C -0.168 174.861 174.900 0.215 0.000 0.983 26 G CA 0.837 45.985 45.100 0.081 0.000 0.676 26 G HN 1.901 nan 8.290 nan 0.000 0.528 27 F N -3.897 116.011 119.950 -0.070 0.000 2.773 27 F HA 0.756 5.275 4.527 -0.014 0.000 0.314 27 F C -0.070 175.765 175.800 0.058 0.000 1.160 27 F CA -1.330 56.645 58.000 -0.041 0.000 0.920 27 F CB 0.762 39.669 39.000 -0.155 0.000 1.323 27 F HN 0.618 nan 8.300 nan 0.000 0.457 28 A N 1.910 124.829 122.820 0.165 0.000 2.906 28 A HA 0.267 4.579 4.320 -0.013 0.000 0.289 28 A C 0.624 178.272 177.584 0.107 0.000 1.675 28 A CA -0.347 51.738 52.037 0.080 0.000 1.372 28 A CB -1.408 17.660 19.000 0.114 0.000 1.091 28 A HN 0.897 nan 8.150 nan 0.000 0.579 29 F N 3.338 123.050 119.950 -0.395 0.000 2.120 29 F HA -0.274 4.245 4.527 -0.013 0.000 0.300 29 F C 2.361 178.168 175.800 0.011 0.000 1.095 29 F CA 2.523 60.295 58.000 -0.381 0.000 1.249 29 F CB -0.100 38.587 39.000 -0.521 0.000 0.995 29 F HN 0.521 nan 8.300 nan 0.000 0.480 30 S N -1.882 113.759 115.700 -0.099 0.000 2.555 30 S HA -0.043 4.419 4.470 -0.013 0.000 0.230 30 S C 1.818 176.321 174.600 -0.162 0.000 0.978 30 S CA 0.852 58.947 58.200 -0.175 0.000 0.934 30 S CB -0.466 62.718 63.200 -0.026 0.000 0.766 30 S HN 0.303 nan 8.310 nan 0.000 0.533 31 S N 0.149 115.764 115.700 -0.142 0.000 2.575 31 S HA 0.358 4.821 4.470 -0.013 0.000 0.215 31 S C -0.778 173.499 174.600 -0.539 0.000 0.966 31 S CA -0.346 57.662 58.200 -0.319 0.000 0.911 31 S CB -0.044 62.906 63.200 -0.417 0.000 0.780 31 S HN 0.652 nan 8.310 nan 0.000 0.514 32 Y N 1.542 121.767 120.300 -0.124 0.000 2.376 32 Y HA 0.383 4.925 4.550 -0.013 0.000 0.340 32 Y C -0.219 175.614 175.900 -0.111 0.000 0.965 32 Y CA -1.819 56.229 58.100 -0.087 0.000 1.078 32 Y CB 0.698 39.142 38.460 -0.027 0.000 1.193 32 Y HN -0.068 nan 8.280 nan 0.000 0.452 33 D N 3.129 123.587 120.400 0.096 0.000 2.525 33 D HA 0.103 4.735 4.640 -0.013 0.000 0.235 33 D C -0.218 176.133 176.300 0.084 0.000 1.137 33 D CA 0.812 54.862 54.000 0.084 0.000 0.868 33 D CB 0.433 41.287 40.800 0.090 0.000 1.180 33 D HN 0.267 nan 8.370 nan 0.000 0.465 34 M N 0.769 120.404 119.600 0.059 0.000 2.662 34 M HA 0.467 4.939 4.480 -0.013 0.000 0.310 34 M C -0.272 176.063 176.300 0.059 0.000 1.204 34 M CA -0.701 54.626 55.300 0.043 0.000 0.891 34 M CB 1.851 34.479 32.600 0.046 0.000 1.732 34 M HN 0.124 nan 8.290 nan 0.000 0.467 35 S N -0.077 115.616 115.700 -0.013 0.000 2.627 35 S HA 0.748 5.210 4.470 -0.013 0.000 0.283 35 S C -1.913 172.624 174.600 -0.105 0.000 1.127 35 S CA -0.692 57.524 58.200 0.026 0.000 0.863 35 S CB 1.839 65.059 63.200 0.035 0.000 1.121 35 S HN 0.625 nan 8.310 nan 0.000 0.479 36 W N 0.842 122.128 121.300 -0.023 0.000 2.736 36 W HA 0.750 5.402 4.660 -0.014 0.000 0.335 36 W C -1.064 175.357 176.519 -0.163 0.000 1.059 36 W CA -0.421 56.963 57.345 0.066 0.000 1.226 36 W CB 0.964 30.521 29.460 0.162 0.000 1.416 36 W HN 0.475 nan 8.180 nan 0.000 0.505 37 F N 1.500 121.760 119.950 0.516 0.000 2.640 37 F HA 0.673 5.192 4.527 -0.014 0.000 0.324 37 F C 0.171 176.212 175.800 0.401 0.000 1.077 37 F CA -0.941 57.321 58.000 0.437 0.000 0.965 37 F CB 1.455 40.704 39.000 0.415 0.000 1.351 37 F HN 0.414 nan 8.300 nan 0.000 0.487 38 C N 0.159 119.720 119.300 0.435 0.000 2.994 38 C HA 0.754 5.206 4.460 -0.013 0.000 0.305 38 C C -1.231 173.889 174.990 0.217 0.000 1.251 38 C CA -0.769 58.292 59.018 0.071 0.000 1.478 38 C CB 1.454 28.770 27.740 -0.708 0.000 1.922 38 C HN 0.906 nan 8.230 nan 0.000 0.472 39 Q N 1.974 121.875 119.800 0.168 0.000 2.357 39 Q HA 0.531 4.863 4.340 -0.013 0.000 0.266 39 Q C 0.309 176.360 176.000 0.084 0.000 1.021 39 Q CA 0.065 55.978 55.803 0.183 0.000 0.784 39 Q CB 1.699 30.612 28.738 0.292 0.000 1.243 39 Q HN 1.009 nan 8.270 nan 0.000 0.465 40 T N 1.048 115.650 114.554 0.079 0.000 2.802 40 T HA 0.219 4.561 4.350 -0.013 0.000 0.305 40 T C -1.569 173.180 174.700 0.083 0.000 1.053 40 T CA -1.093 61.051 62.100 0.073 0.000 1.058 40 T CB 0.479 69.393 68.868 0.076 0.000 0.988 40 T HN 0.476 nan 8.240 nan 0.000 0.539 41 P HA -0.111 nan 4.420 nan 0.000 0.218 41 P C 1.144 178.496 177.300 0.086 0.000 1.149 41 P CA 1.050 64.207 63.100 0.096 0.000 0.817 41 P CB -0.070 31.700 31.700 0.117 0.000 0.785 42 E N 0.768 121.014 120.200 0.078 0.000 2.438 42 E HA -0.089 4.253 4.350 -0.013 0.000 0.192 42 E C 0.055 176.692 176.600 0.062 0.000 1.110 42 E CA 0.269 56.709 56.400 0.067 0.000 0.893 42 E CB -0.621 29.114 29.700 0.059 0.000 0.990 42 E HN 0.078 nan 8.360 nan 0.000 0.490 43 K N 0.213 120.654 120.400 0.068 0.000 3.160 43 K HA -0.220 4.092 4.320 -0.013 0.000 0.280 43 K C 0.010 176.647 176.600 0.062 0.000 1.154 43 K CA 0.684 57.010 56.287 0.064 0.000 0.822 43 K CB -2.378 30.150 32.500 0.047 0.000 1.239 43 K HN 0.352 nan 8.250 nan 0.000 0.489 44 R N 0.837 121.380 120.500 0.072 0.000 2.401 44 R HA 0.317 4.649 4.340 -0.013 0.000 0.299 44 R C 0.298 176.664 176.300 0.110 0.000 1.064 44 R CA -0.162 55.986 56.100 0.081 0.000 1.000 44 R CB 0.435 30.784 30.300 0.082 0.000 0.973 44 R HN 0.127 nan 8.270 nan 0.000 0.438 45 L N 3.567 124.862 121.223 0.120 0.000 2.357 45 L HA 0.377 4.709 4.340 -0.013 0.000 0.273 45 L C -0.129 176.891 176.870 0.251 0.000 1.080 45 L CA -0.027 54.928 54.840 0.192 0.000 0.803 45 L CB 1.459 43.608 42.059 0.150 0.000 1.174 45 L HN 0.676 nan 8.230 nan 0.000 0.443 46 E N 0.932 121.345 120.200 0.355 0.000 2.343 46 E HA 0.155 4.497 4.350 -0.013 0.000 0.278 46 E C -1.853 175.069 176.600 0.537 0.000 0.910 46 E CA -0.759 55.864 56.400 0.371 0.000 0.757 46 E CB 2.134 31.966 29.700 0.220 0.000 1.218 46 E HN 0.396 nan 8.360 nan 0.000 0.435 47 W N 3.967 125.443 121.300 0.292 0.000 2.272 47 W HA 0.333 4.985 4.660 -0.013 0.000 0.318 47 W C -0.471 176.062 176.519 0.023 0.000 1.255 47 W CA -0.113 57.261 57.345 0.049 0.000 1.200 47 W CB 0.814 30.295 29.460 0.035 0.000 1.170 47 W HN 0.361 nan 8.180 nan 0.000 0.549 48 V N 4.267 123.786 119.914 -0.658 0.000 3.090 48 V HA 0.528 4.640 4.120 -0.013 0.000 0.237 48 V C 0.529 176.250 176.094 -0.622 0.000 1.209 48 V CA 0.802 62.849 62.300 -0.420 0.000 1.209 48 V CB -0.333 31.581 31.823 0.150 0.000 0.971 48 V HN 0.731 nan 8.190 nan 0.000 0.477 49 A N -0.905 121.580 122.820 -0.557 0.000 2.597 49 A HA 0.782 5.095 4.320 -0.013 0.000 0.292 49 A C -1.043 176.679 177.584 0.230 0.000 1.057 49 A CA -0.255 51.664 52.037 -0.197 0.000 0.674 49 A CB 1.652 20.736 19.000 0.140 0.000 1.278 49 A HN 0.065 nan 8.150 nan 0.000 0.416 50 S N -0.129 115.753 115.700 0.303 0.000 2.546 50 S HA 0.784 5.246 4.470 -0.013 0.000 0.274 50 S C -1.163 173.640 174.600 0.339 0.000 1.121 50 S CA -0.364 58.060 58.200 0.374 0.000 0.887 50 S CB 1.641 65.079 63.200 0.395 0.000 1.094 50 S HN 1.101 nan 8.310 nan 0.000 0.474 51 I N 2.313 123.049 120.570 0.276 0.000 2.619 51 I HA 0.467 4.629 4.170 -0.013 0.000 0.292 51 I C 0.063 176.312 176.117 0.219 0.000 1.100 51 I CA -0.449 60.984 61.300 0.221 0.000 1.043 51 I CB 1.919 40.014 38.000 0.159 0.000 1.239 51 I HN 0.799 nan 8.210 nan 0.000 0.420 52 S N 4.000 119.852 115.700 0.254 0.000 2.573 52 S HA 0.034 4.496 4.470 -0.013 0.000 0.277 52 S C 1.342 175.991 174.600 0.082 0.000 1.346 52 S CA 0.117 58.452 58.200 0.225 0.000 1.034 52 S CB 1.295 64.694 63.200 0.331 0.000 0.879 52 S HN 0.843 nan 8.310 nan 0.000 0.528 53 S N 2.443 118.164 115.700 0.035 0.000 2.374 53 S HA -0.107 4.355 4.470 -0.013 0.000 0.227 53 S C 1.939 176.491 174.600 -0.080 0.000 1.037 53 S CA 1.151 59.310 58.200 -0.069 0.000 1.024 53 S CB -1.644 61.501 63.200 -0.091 0.000 0.861 53 S HN 1.114 nan 8.310 nan 0.000 0.456 54 G N 0.480 109.264 108.800 -0.025 0.000 2.430 54 G HA2 0.372 4.324 3.960 -0.013 0.000 0.216 54 G HA3 0.372 4.324 3.960 -0.013 0.000 0.216 54 G C 1.150 176.032 174.900 -0.030 0.000 1.146 54 G CA 0.317 45.399 45.100 -0.030 0.000 0.793 54 G HN 1.542 nan 8.290 nan 0.000 0.537 55 G N -0.840 107.947 108.800 -0.022 0.000 2.184 55 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.206 55 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.206 55 G C 1.468 176.310 174.900 -0.096 0.000 0.995 55 G CA 0.884 45.974 45.100 -0.017 0.000 0.651 55 G HN 0.421 nan 8.290 nan 0.000 0.511 56 S N -0.455 115.114 115.700 -0.218 0.000 2.348 56 S HA 0.066 4.528 4.470 -0.013 0.000 0.221 56 S C 0.881 175.126 174.600 -0.591 0.000 1.033 56 S CA 1.306 59.200 58.200 -0.510 0.000 1.010 56 S CB -0.167 62.480 63.200 -0.922 0.000 0.891 56 S HN 0.545 nan 8.310 nan 0.000 0.442 57 Y N 1.794 122.056 120.300 -0.063 0.000 2.342 57 Y HA 0.520 5.062 4.550 -0.013 0.000 0.334 57 Y C 0.660 176.353 175.900 -0.344 0.000 1.067 57 Y CA -0.986 56.980 58.100 -0.223 0.000 1.128 57 Y CB 0.987 39.348 38.460 -0.164 0.000 1.200 57 Y HN 0.039 nan 8.280 nan 0.000 0.464 58 T N -0.411 113.878 114.554 -0.442 0.000 2.900 58 T HA 0.789 5.131 4.350 -0.013 0.000 0.295 58 T C -1.473 172.761 174.700 -0.777 0.000 1.044 58 T CA -1.004 60.817 62.100 -0.465 0.000 0.995 58 T CB 1.235 69.971 68.868 -0.221 0.000 1.072 58 T HN 0.458 nan 8.240 nan 0.000 0.473 59 Y N -0.028 120.043 120.300 -0.381 0.000 2.504 59 Y HA 0.664 5.206 4.550 -0.013 0.000 0.344 59 Y C -1.313 174.340 175.900 -0.412 0.000 1.023 59 Y CA -1.324 56.686 58.100 -0.151 0.000 1.020 59 Y CB 1.999 40.572 38.460 0.187 0.000 1.282 59 Y HN 0.737 nan 8.280 nan 0.000 0.454 60 Y N 1.859 122.298 120.300 0.233 0.000 2.504 60 Y HA 0.516 5.057 4.550 -0.013 0.000 0.344 60 Y C -2.592 173.243 175.900 -0.108 0.000 1.023 60 Y CA -2.740 55.287 58.100 -0.122 0.000 1.020 60 Y CB 1.877 40.284 38.460 -0.089 0.000 1.282 60 Y HN 0.334 nan 8.280 nan 0.000 0.454 61 P HA 0.035 nan 4.420 nan 0.000 0.269 61 P C 0.019 177.320 177.300 0.001 0.000 1.209 61 P CA 0.045 63.147 63.100 0.002 0.000 0.776 61 P CB 1.227 32.880 31.700 -0.079 0.000 0.876 62 D N 0.943 121.366 120.400 0.039 0.000 2.203 62 D HA -0.171 4.461 4.640 -0.013 0.000 0.199 62 D C 1.840 178.098 176.300 -0.070 0.000 0.997 62 D CA 2.035 56.034 54.000 -0.002 0.000 0.863 62 D CB -0.461 40.350 40.800 0.020 0.000 0.928 62 D HN 0.495 nan 8.370 nan 0.000 0.458 63 S N -0.303 115.344 115.700 -0.087 0.000 2.474 63 S HA -0.093 4.369 4.470 -0.013 0.000 0.235 63 S C 1.974 176.406 174.600 -0.281 0.000 0.997 63 S CA 1.180 59.297 58.200 -0.139 0.000 0.949 63 S CB -0.113 63.028 63.200 -0.099 0.000 0.766 63 S HN 0.277 nan 8.310 nan 0.000 0.517 64 V N -2.379 117.326 119.914 -0.348 0.000 3.484 64 V HA 0.446 4.559 4.120 -0.013 0.000 0.252 64 V C 0.561 176.365 176.094 -0.484 0.000 1.282 64 V CA -0.111 61.813 62.300 -0.626 0.000 1.104 64 V CB -0.848 30.477 31.823 -0.830 0.000 0.868 64 V HN 0.232 nan 8.190 nan 0.000 0.457 65 K N 1.859 122.058 120.400 -0.334 0.000 2.569 65 K HA 0.314 4.626 4.320 -0.013 0.000 0.280 65 K C 1.304 177.734 176.600 -0.283 0.000 0.984 65 K CA 1.727 57.804 56.287 -0.350 0.000 1.064 65 K CB -0.082 32.352 32.500 -0.110 0.000 0.866 65 K HN 1.085 nan 8.250 nan 0.000 0.492 66 G N 3.783 112.403 108.800 -0.300 0.000 2.284 66 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.247 66 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.247 66 G C 1.014 175.827 174.900 -0.144 0.000 1.012 66 G CA 0.567 45.560 45.100 -0.178 0.000 0.618 66 G HN 0.646 nan 8.290 nan 0.000 0.521 67 R N -1.353 119.051 120.500 -0.161 0.000 2.191 67 R HA 0.393 4.725 4.340 -0.013 0.000 0.196 67 R C 0.169 176.592 176.300 0.204 0.000 0.991 67 R CA 0.334 56.432 56.100 -0.003 0.000 1.075 67 R CB 0.384 30.658 30.300 -0.045 0.000 1.040 67 R HN 0.274 nan 8.270 nan 0.000 0.526 68 F N 0.883 120.673 119.950 -0.267 0.000 2.492 68 F HA 0.420 4.940 4.527 -0.013 0.000 0.327 68 F C 0.030 175.682 175.800 -0.248 0.000 1.079 68 F CA -1.107 56.757 58.000 -0.226 0.000 0.967 68 F CB 2.140 41.031 39.000 -0.182 0.000 1.169 68 F HN -0.305 nan 8.300 nan 0.000 0.472 69 T N 4.186 118.771 114.554 0.051 0.000 2.881 69 T HA 0.442 4.785 4.350 -0.013 0.000 0.291 69 T C -0.561 174.264 174.700 0.208 0.000 0.990 69 T CA -0.366 61.820 62.100 0.143 0.000 0.976 69 T CB 1.293 70.196 68.868 0.059 0.000 0.970 69 T HN 0.482 nan 8.240 nan 0.000 0.438 70 I N 4.091 124.887 120.570 0.377 0.000 2.365 70 I HA 0.589 4.751 4.170 -0.013 0.000 0.291 70 I C 0.189 176.472 176.117 0.277 0.000 1.004 70 I CA 0.276 61.764 61.300 0.312 0.000 1.311 70 I CB 0.442 38.638 38.000 0.327 0.000 1.401 70 I HN 0.824 nan 8.210 nan 0.000 0.491 71 S N 7.249 123.144 115.700 0.325 0.000 2.776 71 S HA 0.756 5.218 4.470 -0.013 0.000 0.292 71 S C -1.021 173.808 174.600 0.383 0.000 1.187 71 S CA -1.076 57.304 58.200 0.299 0.000 0.834 71 S CB 2.055 65.400 63.200 0.242 0.000 1.199 71 S HN 0.810 nan 8.310 nan 0.000 0.514 72 R N -0.271 120.431 120.500 0.338 0.000 2.643 72 R HA 0.595 4.928 4.340 -0.013 0.000 0.269 72 R C -2.279 174.214 176.300 0.322 0.000 1.037 72 R CA -0.650 55.650 56.100 0.334 0.000 0.894 72 R CB 1.324 31.818 30.300 0.323 0.000 1.238 72 R HN 0.559 nan 8.270 nan 0.000 0.459 73 D N 1.603 122.182 120.400 0.297 0.000 2.493 73 D HA 0.188 4.820 4.640 -0.013 0.000 0.235 73 D C 0.043 176.467 176.300 0.208 0.000 1.117 73 D CA -0.440 53.701 54.000 0.235 0.000 0.930 73 D CB 0.712 41.661 40.800 0.249 0.000 1.010 73 D HN 0.460 nan 8.370 nan 0.000 0.514 74 N N 2.128 120.983 118.700 0.258 0.000 2.061 74 N HA -0.211 4.521 4.740 -0.013 0.000 0.193 74 N C 1.729 177.328 175.510 0.149 0.000 1.030 74 N CA 1.511 54.732 53.050 0.285 0.000 0.856 74 N CB -0.251 38.337 38.487 0.169 0.000 1.023 74 N HN 0.512 nan 8.380 nan 0.000 0.424 75 A N 0.553 123.424 122.820 0.086 0.000 1.958 75 A HA -0.146 4.166 4.320 -0.013 0.000 0.221 75 A C 2.127 179.714 177.584 0.005 0.000 1.178 75 A CA 1.484 53.545 52.037 0.040 0.000 0.642 75 A CB -0.355 18.665 19.000 0.034 0.000 0.816 75 A HN 0.253 nan 8.150 nan 0.000 0.453 76 R N -1.242 119.255 120.500 -0.006 0.000 2.468 76 R HA 0.068 4.400 4.340 -0.013 0.000 0.280 76 R C -0.349 175.831 176.300 -0.200 0.000 0.963 76 R CA 0.187 56.249 56.100 -0.063 0.000 1.083 76 R CB 0.060 30.353 30.300 -0.012 0.000 1.200 76 R HN 0.542 nan 8.270 nan 0.000 0.541 77 N N 0.773 119.291 118.700 -0.304 0.000 2.725 77 N HA -0.143 4.589 4.740 -0.013 0.000 0.249 77 N C -1.168 173.663 175.510 -1.131 0.000 1.103 77 N CA 1.587 54.152 53.050 -0.809 0.000 0.707 77 N CB -1.041 37.116 38.487 -0.549 0.000 1.043 77 N HN 0.164 nan 8.380 nan 0.000 0.553 78 T N 0.756 114.811 114.554 -0.831 0.000 2.841 78 T HA 0.588 4.930 4.350 -0.013 0.000 0.283 78 T C -0.062 174.326 174.700 -0.520 0.000 1.000 78 T CA -0.574 61.133 62.100 -0.653 0.000 0.977 78 T CB 2.512 71.081 68.868 -0.498 0.000 0.979 78 T HN 0.151 nan 8.240 nan 0.000 0.446 79 L N 3.415 124.407 121.223 -0.384 0.000 2.331 79 L HA 0.729 5.061 4.340 -0.013 0.000 0.275 79 L C -1.725 175.054 176.870 -0.151 0.000 1.022 79 L CA -0.441 54.354 54.840 -0.075 0.000 0.812 79 L CB 0.816 42.937 42.059 0.104 0.000 1.257 79 L HN 0.594 nan 8.230 nan 0.000 0.435 80 Y N 4.137 124.706 120.300 0.448 0.000 2.545 80 Y HA 0.686 5.228 4.550 -0.014 0.000 0.348 80 Y C -0.995 175.025 175.900 0.200 0.000 1.002 80 Y CA -0.916 57.372 58.100 0.312 0.000 1.039 80 Y CB 1.966 40.508 38.460 0.136 0.000 1.271 80 Y HN 0.467 nan 8.280 nan 0.000 0.467 81 L N 2.755 123.953 121.223 -0.041 0.000 2.457 81 L HA 0.481 4.813 4.340 -0.013 0.000 0.266 81 L C -1.091 175.550 176.870 -0.381 0.000 0.979 81 L CA -0.627 53.964 54.840 -0.416 0.000 0.857 81 L CB 1.383 42.697 42.059 -1.241 0.000 1.213 81 L HN 0.642 nan 8.230 nan 0.000 0.418 82 Q N 5.122 124.781 119.800 -0.236 0.000 2.323 82 Q HA 0.479 4.811 4.340 -0.013 0.000 0.257 82 Q C -1.262 174.507 176.000 -0.384 0.000 1.022 82 Q CA 0.441 56.093 55.803 -0.252 0.000 0.919 82 Q CB 0.732 29.385 28.738 -0.142 0.000 1.220 82 Q HN 0.638 nan 8.270 nan 0.000 0.427 83 M N 3.899 123.176 119.600 -0.537 0.000 2.180 83 M HA 0.428 4.900 4.480 -0.013 0.000 0.350 83 M C -0.621 175.487 176.300 -0.320 0.000 1.125 83 M CA -0.412 54.425 55.300 -0.771 0.000 1.031 83 M CB 1.412 33.270 32.600 -1.236 0.000 1.623 83 M HN 0.532 nan 8.290 nan 0.000 0.451 84 N N -0.253 118.391 118.700 -0.093 0.000 2.457 84 N HA 0.474 5.206 4.740 -0.013 0.000 0.290 84 N C -0.683 174.876 175.510 0.082 0.000 1.232 84 N CA -0.843 52.199 53.050 -0.013 0.000 0.852 84 N CB 1.625 40.102 38.487 -0.016 0.000 1.313 84 N HN 0.662 nan 8.380 nan 0.000 0.522 85 S N -0.022 115.703 115.700 0.041 0.000 3.524 85 S HA -0.170 4.292 4.470 -0.013 0.000 0.377 85 S C -0.218 174.437 174.600 0.091 0.000 0.949 85 S CA 0.104 58.333 58.200 0.049 0.000 1.264 85 S CB -1.526 61.693 63.200 0.032 0.000 0.918 85 S HN 0.351 nan 8.310 nan 0.000 0.517 86 L N 1.474 122.748 121.223 0.086 0.000 2.426 86 L HA 0.356 4.688 4.340 -0.013 0.000 0.271 86 L C 1.037 177.959 176.870 0.087 0.000 1.169 86 L CA 0.254 55.163 54.840 0.116 0.000 0.836 86 L CB 0.413 42.509 42.059 0.063 0.000 1.112 86 L HN 0.519 nan 8.230 nan 0.000 0.465 87 R N 0.077 120.638 120.500 0.102 0.000 2.888 87 R HA 0.437 4.769 4.340 -0.013 0.000 0.266 87 R C 0.781 177.135 176.300 0.090 0.000 1.020 87 R CA -0.348 55.796 56.100 0.073 0.000 0.963 87 R CB 1.216 31.544 30.300 0.047 0.000 1.197 87 R HN 0.557 nan 8.270 nan 0.000 0.481 88 S N 0.342 116.087 115.700 0.075 0.000 2.402 88 S HA -0.237 4.225 4.470 -0.013 0.000 0.233 88 S C 1.217 175.878 174.600 0.102 0.000 1.030 88 S CA 1.669 59.921 58.200 0.087 0.000 1.003 88 S CB -0.432 62.808 63.200 0.066 0.000 0.813 88 S HN 0.748 nan 8.310 nan 0.000 0.477 89 E N 1.638 121.891 120.200 0.087 0.000 2.265 89 E HA -0.080 4.262 4.350 -0.013 0.000 0.196 89 E C 1.207 177.883 176.600 0.127 0.000 0.996 89 E CA 1.185 57.638 56.400 0.088 0.000 0.832 89 E CB -0.263 29.473 29.700 0.059 0.000 0.756 89 E HN 0.591 nan 8.360 nan 0.000 0.491 90 D N 0.050 120.555 120.400 0.175 0.000 2.363 90 D HA -0.035 4.597 4.640 -0.013 0.000 0.226 90 D C -0.105 176.396 176.300 0.335 0.000 1.020 90 D CA 0.466 54.645 54.000 0.299 0.000 0.892 90 D CB -0.077 40.952 40.800 0.383 0.000 0.900 90 D HN 0.019 nan 8.370 nan 0.000 0.531 91 T N 1.627 116.316 114.554 0.224 0.000 2.754 91 T HA 0.395 4.737 4.350 -0.013 0.000 0.282 91 T C 0.230 175.043 174.700 0.188 0.000 0.923 91 T CA 0.017 62.243 62.100 0.210 0.000 1.164 91 T CB 0.436 69.405 68.868 0.168 0.000 0.873 91 T HN 0.135 nan 8.240 nan 0.000 0.537 92 A N 3.558 126.514 122.820 0.228 0.000 2.536 92 A HA 0.715 5.027 4.320 -0.013 0.000 0.293 92 A C -1.817 175.828 177.584 0.102 0.000 1.119 92 A CA -0.889 51.194 52.037 0.078 0.000 0.654 92 A CB 0.922 19.827 19.000 -0.158 0.000 1.291 92 A HN 0.630 nan 8.150 nan 0.000 0.439 93 L N 0.741 121.956 121.223 -0.014 0.000 2.265 93 L HA 0.704 5.036 4.340 -0.013 0.000 0.289 93 L C -1.694 175.103 176.870 -0.122 0.000 1.033 93 L CA -0.176 54.649 54.840 -0.024 0.000 0.814 93 L CB 0.312 42.324 42.059 -0.078 0.000 1.203 93 L HN 0.531 nan 8.230 nan 0.000 0.423 94 Y N 4.880 125.183 120.300 0.005 0.000 2.330 94 Y HA 0.474 5.015 4.550 -0.014 0.000 0.336 94 Y C -0.812 175.236 175.900 0.245 0.000 1.036 94 Y CA 0.103 58.327 58.100 0.208 0.000 1.125 94 Y CB 1.136 39.728 38.460 0.219 0.000 1.194 94 Y HN 0.474 nan 8.280 nan 0.000 0.469 95 Y N 1.646 122.326 120.300 0.632 0.000 2.393 95 Y HA 0.424 4.967 4.550 -0.012 0.000 0.341 95 Y C -0.045 176.021 175.900 0.276 0.000 0.988 95 Y CA -0.936 57.444 58.100 0.466 0.000 1.078 95 Y CB 1.496 40.270 38.460 0.523 0.000 1.203 95 Y HN 0.619 nan 8.280 nan 0.000 0.453 96 c N 3.280 121.887 118.600 0.013 0.000 2.463 96 c HA 0.915 5.477 4.570 -0.013 0.000 0.380 96 c C -0.033 173.929 174.090 -0.213 0.000 1.264 96 c CA -0.105 55.895 56.329 -0.549 0.000 2.161 96 c CB -1.110 41.004 42.510 -0.662 0.000 2.515 96 c HN 0.879 nan 8.230 nan 0.000 0.565 97 A N 5.238 127.899 122.820 -0.266 0.000 2.572 97 A HA 0.775 5.087 4.320 -0.013 0.000 0.295 97 A C -0.998 176.481 177.584 -0.174 0.000 1.072 97 A CA -0.680 51.172 52.037 -0.308 0.000 0.691 97 A CB 1.025 19.605 19.000 -0.699 0.000 1.291 97 A HN 0.955 nan 8.150 nan 0.000 0.404 98 R N 1.083 121.486 120.500 -0.162 0.000 2.265 98 R HA 0.449 4.782 4.340 -0.013 0.000 0.319 98 R C -1.469 174.811 176.300 -0.033 0.000 1.006 98 R CA -0.483 55.556 56.100 -0.103 0.000 0.880 98 R CB 0.628 30.767 30.300 -0.268 0.000 1.077 98 R HN 0.673 nan 8.270 nan 0.000 0.454 99 D N 3.954 124.383 120.400 0.048 0.000 2.339 99 D HA 0.192 4.824 4.640 -0.013 0.000 0.241 99 D C -1.228 175.210 176.300 0.230 0.000 1.183 99 D CA 0.489 54.541 54.000 0.086 0.000 0.859 99 D CB 0.488 41.325 40.800 0.062 0.000 1.067 99 D HN 0.345 nan 8.370 nan 0.000 0.484 100 Y N 0.617 120.909 120.300 -0.013 0.000 2.689 100 Y HA 0.172 4.714 4.550 -0.013 0.000 0.333 100 Y C -0.926 174.922 175.900 -0.087 0.000 1.208 100 Y CA -1.218 56.877 58.100 -0.009 0.000 1.055 100 Y CB 1.461 39.977 38.460 0.094 0.000 1.304 100 Y HN 0.168 nan 8.280 nan 0.000 0.455 101 D N 3.312 123.158 120.400 -0.924 0.000 2.737 101 D HA -0.260 4.372 4.640 -0.013 0.000 0.238 101 D C -0.616 175.499 176.300 -0.308 0.000 1.157 101 D CA 1.819 55.417 54.000 -0.671 0.000 0.694 101 D CB -1.250 39.400 40.800 -0.249 0.000 1.021 101 D HN 0.708 nan 8.370 nan 0.000 0.420 102 Y N -2.818 117.359 120.300 -0.205 0.000 3.589 102 Y HA -0.181 4.361 4.550 -0.013 0.000 0.218 102 Y C 1.560 177.400 175.900 -0.100 0.000 1.234 102 Y CA 1.159 59.179 58.100 -0.133 0.000 1.576 102 Y CB -1.515 36.873 38.460 -0.121 0.000 1.487 102 Y HN 0.585 nan 8.280 nan 0.000 0.616 103 G N -2.367 106.420 108.800 -0.021 0.000 2.579 103 G HA2 0.402 4.354 3.960 -0.013 0.000 0.080 103 G HA3 0.402 4.354 3.960 -0.013 0.000 0.080 103 G C -1.421 173.477 174.900 -0.003 0.000 1.040 103 G CA -0.161 44.934 45.100 -0.008 0.000 1.118 103 G HN 0.382 nan 8.290 nan 0.000 0.485 104 V N 2.167 122.089 119.914 0.014 0.000 2.638 104 V HA 0.531 4.643 4.120 -0.013 0.000 0.306 104 V C -0.112 175.985 176.094 0.006 0.000 1.052 104 V CA 0.315 62.610 62.300 -0.008 0.000 0.885 104 V CB 1.867 33.643 31.823 -0.078 0.000 0.999 104 V HN 0.959 nan 8.190 nan 0.000 0.424 105 D N 1.959 122.346 120.400 -0.023 0.000 2.470 105 D HA 0.088 4.721 4.640 -0.013 0.000 0.238 105 D C -0.077 176.064 176.300 -0.264 0.000 1.054 105 D CA 0.543 54.476 54.000 -0.111 0.000 0.896 105 D CB 0.336 41.084 40.800 -0.085 0.000 1.118 105 D HN 0.411 nan 8.370 nan 0.000 0.497 106 Y N -1.042 119.210 120.300 -0.080 0.000 2.499 106 Y HA 0.499 5.041 4.550 -0.014 0.000 0.347 106 Y C -0.966 174.865 175.900 -0.115 0.000 0.987 106 Y CA -1.190 56.894 58.100 -0.027 0.000 1.044 106 Y CB 1.690 40.048 38.460 -0.171 0.000 1.245 106 Y HN -0.233 nan 8.280 nan 0.000 0.461 107 W N 0.963 122.281 121.300 0.030 0.000 2.666 107 W HA 0.689 5.341 4.660 -0.014 0.000 0.334 107 W C 0.392 176.954 176.519 0.071 0.000 1.051 107 W CA -1.070 56.264 57.345 -0.018 0.000 1.224 107 W CB 1.336 30.669 29.460 -0.211 0.000 1.405 107 W HN 0.676 nan 8.180 nan 0.000 0.513 108 G N 0.717 109.714 108.800 0.329 0.000 2.504 108 G HA2 0.293 4.245 3.960 -0.013 0.000 0.257 108 G HA3 0.293 4.245 3.960 -0.013 0.000 0.257 108 G C 0.314 175.470 174.900 0.428 0.000 1.451 108 G CA -0.248 45.027 45.100 0.292 0.000 1.059 108 G HN 0.591 nan 8.290 nan 0.000 0.550 109 Q N -1.834 118.162 119.800 0.327 0.000 2.392 109 Q HA 0.453 4.785 4.340 -0.013 0.000 0.219 109 Q C 0.873 177.006 176.000 0.222 0.000 0.895 109 Q CA 0.288 56.268 55.803 0.296 0.000 0.929 109 Q CB 0.699 29.534 28.738 0.163 0.000 1.077 109 Q HN 1.284 nan 8.270 nan 0.000 0.532 110 G N 0.279 109.139 108.800 0.099 0.000 2.674 110 G HA2 -0.013 3.939 3.960 -0.013 0.000 0.686 110 G HA3 -0.013 3.939 3.960 -0.013 0.000 0.686 110 G C -1.043 173.846 174.900 -0.019 0.000 1.195 110 G CA -0.310 44.657 45.100 -0.222 0.000 0.776 110 G HN 0.141 nan 8.290 nan 0.000 0.654 111 T N -0.427 114.154 114.554 0.044 0.000 2.893 111 T HA 0.723 5.065 4.350 -0.013 0.000 0.293 111 T C 0.029 174.785 174.700 0.092 0.000 1.027 111 T CA 0.495 62.642 62.100 0.079 0.000 0.988 111 T CB 1.676 70.619 68.868 0.124 0.000 1.043 111 T HN 1.643 nan 8.240 nan 0.000 0.461 112 S N 2.984 118.719 115.700 0.059 0.000 2.480 112 S HA 0.695 5.157 4.470 -0.013 0.000 0.286 112 S C -0.783 173.866 174.600 0.082 0.000 1.180 112 S CA -0.501 57.743 58.200 0.074 0.000 1.075 112 S CB 0.412 63.630 63.200 0.030 0.000 0.996 112 S HN 0.593 nan 8.310 nan 0.000 0.487 113 V N 4.982 124.985 119.914 0.148 0.000 2.487 113 V HA 0.527 4.639 4.120 -0.013 0.000 0.298 113 V C -0.289 175.883 176.094 0.130 0.000 1.028 113 V CA -0.621 61.742 62.300 0.105 0.000 0.860 113 V CB 2.021 33.891 31.823 0.077 0.000 0.991 113 V HN 0.951 nan 8.190 nan 0.000 0.427 114 T N 4.050 118.658 114.554 0.089 0.000 2.812 114 T HA 0.532 4.875 4.350 -0.013 0.000 0.282 114 T C -0.499 174.276 174.700 0.124 0.000 0.990 114 T CA -0.440 61.734 62.100 0.123 0.000 0.960 114 T CB 1.681 70.610 68.868 0.103 0.000 0.948 114 T HN 0.309 nan 8.240 nan 0.000 0.438 115 V N 3.269 123.269 119.914 0.143 0.000 2.328 115 V HA 0.765 4.877 4.120 -0.013 0.000 0.278 115 V C 0.045 176.225 176.094 0.144 0.000 1.021 115 V CA -0.353 62.021 62.300 0.123 0.000 0.838 115 V CB 0.949 32.837 31.823 0.109 0.000 0.999 115 V HN 0.953 nan 8.190 nan 0.000 0.447 116 S N 2.935 118.728 115.700 0.156 0.000 2.547 116 S HA 0.426 4.888 4.470 -0.013 0.000 0.270 116 S C 0.487 175.149 174.600 0.103 0.000 1.150 116 S CA 0.152 58.442 58.200 0.150 0.000 0.850 116 S CB 2.200 65.575 63.200 0.292 0.000 1.118 116 S HN 0.878 nan 8.310 nan 0.000 0.461 117 S N 2.005 117.722 115.700 0.028 0.000 2.540 117 S HA 0.527 4.989 4.470 -0.013 0.000 0.218 117 S C 0.821 175.399 174.600 -0.035 0.000 0.977 117 S CA 0.211 58.420 58.200 0.014 0.000 0.918 117 S CB -0.051 63.149 63.200 0.000 0.000 0.806 117 S HN 1.222 nan 8.310 nan 0.000 0.496 118 A N 2.209 124.944 122.820 -0.141 0.000 2.520 118 A HA 0.300 4.612 4.320 -0.013 0.000 0.235 118 A C 0.443 177.933 177.584 -0.155 0.000 1.065 118 A CA -0.103 51.734 52.037 -0.333 0.000 0.764 118 A CB 0.131 18.597 19.000 -0.891 0.000 1.002 118 A HN 0.444 nan 8.150 nan 0.000 0.502 119 K N 1.100 121.436 120.400 -0.107 0.000 2.298 119 K HA 0.186 4.498 4.320 -0.013 0.000 0.280 119 K C -0.235 176.530 176.600 0.275 0.000 1.032 119 K CA -0.033 56.301 56.287 0.077 0.000 0.958 119 K CB 0.396 32.917 32.500 0.036 0.000 0.978 119 K HN 0.745 nan 8.250 nan 0.000 0.472 120 T N 2.970 117.710 114.554 0.310 0.000 2.902 120 T HA 0.057 4.399 4.350 -0.013 0.000 0.301 120 T C -0.382 174.482 174.700 0.273 0.000 1.012 120 T CA 0.389 62.695 62.100 0.344 0.000 1.151 120 T CB 0.392 69.393 68.868 0.222 0.000 0.946 120 T HN 0.479 nan 8.240 nan 0.000 0.542 121 T N 6.265 121.015 114.554 0.327 0.000 3.109 121 T HA 0.417 4.759 4.350 -0.013 0.000 0.311 121 T C -2.708 172.113 174.700 0.202 0.000 1.011 121 T CA -1.158 61.075 62.100 0.222 0.000 1.026 121 T CB 1.984 70.960 68.868 0.179 0.000 1.047 121 T HN 0.297 nan 8.240 nan 0.000 0.448 122 P HA 0.306 nan 4.420 nan 0.000 0.274 122 P C -2.712 174.589 177.300 0.002 0.000 1.231 122 P CA -1.656 61.496 63.100 0.087 0.000 0.790 122 P CB -0.262 31.498 31.700 0.101 0.000 0.951 123 P HA 0.092 nan 4.420 nan 0.000 0.275 123 P C -0.377 176.870 177.300 -0.088 0.000 1.228 123 P CA 0.075 63.152 63.100 -0.039 0.000 0.786 123 P CB 0.459 32.060 31.700 -0.165 0.000 0.927 124 S N 0.647 116.273 115.700 -0.124 0.000 2.554 124 S HA 0.376 4.838 4.470 -0.013 0.000 0.278 124 S C -0.024 174.262 174.600 -0.523 0.000 1.242 124 S CA -0.559 57.440 58.200 -0.336 0.000 1.051 124 S CB 0.714 63.705 63.200 -0.349 0.000 0.986 124 S HN 0.233 nan 8.310 nan 0.000 0.502 125 V N 4.124 123.676 119.914 -0.605 0.000 2.357 125 V HA 0.320 4.432 4.120 -0.013 0.000 0.281 125 V C -1.499 174.344 176.094 -0.418 0.000 1.015 125 V CA -0.700 61.353 62.300 -0.412 0.000 0.827 125 V CB 0.067 31.753 31.823 -0.228 0.000 1.018 125 V HN 0.770 nan 8.190 nan 0.000 0.432 126 Y N 6.092 126.410 120.300 0.030 0.000 2.323 126 Y HA 0.572 5.129 4.550 0.012 0.000 0.331 126 Y C -2.057 173.875 175.900 0.054 0.000 1.092 126 Y CA -3.246 54.879 58.100 0.041 0.000 1.150 126 Y CB 1.196 39.683 38.460 0.045 0.000 1.200 126 Y HN 0.376 nan 8.280 nan 0.000 0.472 127 P HA 0.312 nan 4.420 nan 0.000 0.284 127 P C -1.101 176.298 177.300 0.165 0.000 1.253 127 P CA -0.306 62.899 63.100 0.174 0.000 0.800 127 P CB 1.395 33.192 31.700 0.161 0.000 0.961 128 L N 2.262 123.572 121.223 0.146 0.000 2.342 128 L HA 0.725 5.058 4.340 -0.013 0.000 0.276 128 L C 0.218 177.109 176.870 0.035 0.000 0.997 128 L CA -0.614 54.285 54.840 0.098 0.000 0.838 128 L CB 1.641 43.760 42.059 0.099 0.000 1.224 128 L HN 0.370 nan 8.230 nan 0.000 0.416 129 A N 4.393 127.241 122.820 0.047 0.000 2.384 129 A HA 1.006 5.318 4.320 -0.013 0.000 0.312 129 A C -2.488 175.125 177.584 0.048 0.000 1.113 129 A CA -1.214 50.838 52.037 0.026 0.000 0.779 129 A CB 1.395 20.510 19.000 0.193 0.000 1.307 129 A HN 0.483 nan 8.150 nan 0.000 0.436 130 P HA 0.537 nan 4.420 nan 0.000 0.337 130 P C 0.816 178.165 177.300 0.082 0.000 1.404 130 P CA 0.787 63.920 63.100 0.055 0.000 0.864 130 P CB 0.456 32.185 31.700 0.048 0.000 2.124 131 G N -1.831 107.015 108.800 0.076 0.000 2.506 131 G HA2 0.151 4.103 3.960 -0.013 0.000 0.188 131 G HA3 0.151 4.103 3.960 -0.013 0.000 0.188 131 G C 1.138 176.083 174.900 0.075 0.000 1.780 131 G CA 0.697 45.839 45.100 0.071 0.000 0.727 131 G HN 0.467 nan 8.290 nan 0.000 0.784 132 S N 0.144 115.878 115.700 0.057 0.000 2.749 132 S HA 0.080 4.542 4.470 -0.013 0.000 0.514 132 S C 1.526 176.162 174.600 0.061 0.000 1.129 132 S CA 2.504 60.734 58.200 0.050 0.000 3.064 132 S CB -0.495 62.729 63.200 0.039 0.000 1.939 132 S HN 1.556 nan 8.310 nan 0.000 0.340 133 A N -1.108 121.746 122.820 0.056 0.000 2.504 133 A HA 0.659 4.971 4.320 -0.013 0.000 0.263 133 A C 0.141 177.758 177.584 0.055 0.000 0.885 133 A CA 0.831 52.902 52.037 0.057 0.000 1.086 133 A CB -0.321 18.703 19.000 0.039 0.000 1.203 133 A HN 2.148 nan 8.150 nan 0.000 0.496 134 A N -0.329 122.524 122.820 0.055 0.000 2.429 134 A HA -0.087 4.225 4.320 -0.013 0.000 0.684 134 A C 0.944 178.546 177.584 0.029 0.000 0.143 134 A CA 0.562 52.625 52.037 0.043 0.000 0.046 134 A CB -1.119 17.911 19.000 0.050 0.000 3.961 134 A HN 0.478 nan 8.150 nan 0.000 0.546 135 Q N 1.006 120.819 119.800 0.022 0.000 1.956 135 Q HA -0.157 4.176 4.340 -0.013 0.000 0.208 135 Q C 1.852 177.861 176.000 0.015 0.000 0.998 135 Q CA 2.415 58.228 55.803 0.016 0.000 0.855 135 Q CB -0.415 28.330 28.738 0.012 0.000 0.928 135 Q HN 1.581 nan 8.270 nan 0.000 0.418 136 T N -0.190 114.372 114.554 0.013 0.000 3.781 136 T HA 0.112 4.454 4.350 -0.013 0.000 0.286 136 T C 0.732 175.442 174.700 0.018 0.000 1.277 136 T CA 0.181 62.288 62.100 0.013 0.000 1.136 136 T CB -1.101 67.772 68.868 0.009 0.000 1.202 136 T HN 0.412 nan 8.240 nan 0.000 0.884 137 N N 1.770 120.483 118.700 0.021 0.000 2.323 137 N HA -0.299 4.433 4.740 -0.013 0.000 0.199 137 N C 1.682 177.210 175.510 0.030 0.000 0.986 137 N CA 1.690 54.757 53.050 0.028 0.000 0.912 137 N CB -0.516 37.986 38.487 0.025 0.000 0.984 137 N HN 0.460 nan 8.380 nan 0.000 0.461 138 S N -0.621 115.092 115.700 0.022 0.000 2.371 138 S HA 0.109 4.571 4.470 -0.013 0.000 0.224 138 S C 0.720 175.332 174.600 0.020 0.000 1.029 138 S CA 0.609 58.821 58.200 0.020 0.000 0.978 138 S CB 0.004 63.211 63.200 0.013 0.000 0.833 138 S HN 0.238 nan 8.310 nan 0.000 0.466 139 M N 1.246 120.854 119.600 0.013 0.000 2.436 139 M HA 0.510 4.982 4.480 -0.013 0.000 0.331 139 M C -0.709 175.591 176.300 -0.000 0.000 1.135 139 M CA -0.473 54.828 55.300 0.001 0.000 0.987 139 M CB 1.466 34.059 32.600 -0.012 0.000 1.687 139 M HN -0.053 nan 8.290 nan 0.000 0.445 140 V N 2.355 122.260 119.914 -0.015 0.000 2.680 140 V HA 0.743 4.855 4.120 -0.013 0.000 0.309 140 V C -0.464 175.551 176.094 -0.133 0.000 1.052 140 V CA -0.274 62.001 62.300 -0.042 0.000 0.908 140 V CB 2.257 34.095 31.823 0.024 0.000 1.001 140 V HN 1.011 nan 8.190 nan 0.000 0.431 141 T N 6.234 120.701 114.554 -0.146 0.000 2.829 141 T HA 0.768 5.110 4.350 -0.013 0.000 0.280 141 T C -0.839 173.705 174.700 -0.261 0.000 0.999 141 T CA -0.519 61.465 62.100 -0.194 0.000 0.983 141 T CB 1.165 69.970 68.868 -0.105 0.000 0.968 141 T HN 0.558 nan 8.240 nan 0.000 0.446 142 L N 2.261 123.273 121.223 -0.352 0.000 2.283 142 L HA 0.976 5.308 4.340 -0.013 0.000 0.259 142 L C 0.665 177.422 176.870 -0.187 0.000 1.027 142 L CA -1.207 53.422 54.840 -0.352 0.000 0.828 142 L CB 2.201 43.920 42.059 -0.566 0.000 1.380 142 L HN 1.002 nan 8.230 nan 0.000 0.425 143 G N -0.900 107.917 108.800 0.029 0.000 2.619 143 G HA2 0.594 4.546 3.960 -0.013 0.000 0.305 143 G HA3 0.594 4.546 3.960 -0.013 0.000 0.305 143 G C -1.734 173.427 174.900 0.436 0.000 1.330 143 G CA -0.401 44.894 45.100 0.325 0.000 0.789 143 G HN 0.896 nan 8.290 nan 0.000 0.487 144 c N -1.229 117.619 118.600 0.414 0.000 2.802 144 c HA 0.852 5.414 4.570 -0.013 0.000 0.307 144 c C -0.650 173.543 174.090 0.172 0.000 1.222 144 c CA -1.162 55.288 56.329 0.202 0.000 1.580 144 c CB 0.722 43.259 42.510 0.045 0.000 2.119 144 c HN 0.895 nan 8.230 nan 0.000 0.479 145 L N 2.939 124.259 121.223 0.162 0.000 2.264 145 L HA 0.700 5.032 4.340 -0.013 0.000 0.289 145 L C -0.384 176.543 176.870 0.095 0.000 1.044 145 L CA -0.206 54.736 54.840 0.170 0.000 0.807 145 L CB 1.286 43.490 42.059 0.242 0.000 1.192 145 L HN 0.716 nan 8.230 nan 0.000 0.425 146 V N 5.841 125.814 119.914 0.099 0.000 2.294 146 V HA 0.439 4.551 4.120 -0.013 0.000 0.272 146 V C 0.067 176.279 176.094 0.196 0.000 1.027 146 V CA -0.615 61.724 62.300 0.065 0.000 0.823 146 V CB 0.645 32.480 31.823 0.020 0.000 1.030 146 V HN 0.769 nan 8.190 nan 0.000 0.457 147 K N 2.932 123.412 120.400 0.134 0.000 2.259 147 K HA 0.670 4.982 4.320 -0.013 0.000 0.249 147 K C 0.800 177.496 176.600 0.160 0.000 0.942 147 K CA 0.170 56.560 56.287 0.172 0.000 0.816 147 K CB 1.713 34.346 32.500 0.222 0.000 1.155 147 K HN 0.813 nan 8.250 nan 0.000 0.428 148 G N 2.376 111.239 108.800 0.105 0.000 2.149 148 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.235 148 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.235 148 G C -0.618 174.340 174.900 0.097 0.000 1.018 148 G CA 0.836 45.977 45.100 0.069 0.000 0.728 148 G HN 0.646 nan 8.290 nan 0.000 0.508 149 Y N -1.866 118.456 120.300 0.038 0.000 2.488 149 Y HA 0.875 5.424 4.550 -0.003 0.000 0.325 149 Y C -0.350 175.700 175.900 0.250 0.000 1.204 149 Y CA -2.716 55.367 58.100 -0.027 0.000 1.229 149 Y CB 1.354 39.588 38.460 -0.376 0.000 1.274 149 Y HN 0.417 nan 8.280 nan 0.000 0.493 150 F N 2.813 122.891 119.950 0.215 0.000 2.654 150 F HA 0.571 5.088 4.527 -0.018 0.000 0.314 150 F C -2.991 173.066 175.800 0.428 0.000 1.116 150 F CA -2.141 56.052 58.000 0.321 0.000 1.017 150 F CB 2.199 41.298 39.000 0.166 0.000 1.285 150 F HN 0.446 nan 8.300 nan 0.000 0.448 151 P HA 0.269 nan 4.420 nan 0.000 0.321 151 P C -1.090 176.167 177.300 -0.071 0.000 1.304 151 P CA -0.239 62.376 63.100 -0.808 0.000 0.759 151 P CB 0.925 32.103 31.700 -0.869 0.000 1.385 152 E N 0.211 120.232 120.200 -0.299 0.000 2.392 152 E HA 0.273 4.615 4.350 -0.013 0.000 0.259 152 E C -1.884 174.655 176.600 -0.103 0.000 1.108 152 E CA -1.265 54.997 56.400 -0.230 0.000 0.916 152 E CB -0.459 28.936 29.700 -0.508 0.000 0.989 152 E HN 0.305 nan 8.360 nan 0.000 0.432 153 P HA 0.269 nan 4.420 nan 0.000 0.285 153 P C -1.206 176.077 177.300 -0.029 0.000 1.285 153 P CA -0.679 62.390 63.100 -0.051 0.000 0.854 153 P CB 1.106 32.767 31.700 -0.065 0.000 1.180 154 V N -2.961 116.868 119.914 -0.143 0.000 2.994 154 V HA 0.891 5.003 4.120 -0.013 0.000 0.318 154 V C -0.094 175.910 176.094 -0.149 0.000 1.085 154 V CA -0.683 61.484 62.300 -0.223 0.000 0.998 154 V CB 1.090 32.600 31.823 -0.522 0.000 1.063 154 V HN 0.794 nan 8.190 nan 0.000 0.447 155 T N -0.538 113.932 114.554 -0.141 0.000 2.856 155 T HA 0.805 5.147 4.350 -0.013 0.000 0.283 155 T C -0.756 173.858 174.700 -0.144 0.000 1.008 155 T CA -0.678 61.355 62.100 -0.113 0.000 0.997 155 T CB 1.514 70.328 68.868 -0.091 0.000 0.992 155 T HN 0.906 nan 8.240 nan 0.000 0.454 156 V N 3.197 123.031 119.914 -0.134 0.000 2.531 156 V HA 0.735 4.847 4.120 -0.013 0.000 0.301 156 V C 0.473 176.444 176.094 -0.205 0.000 1.034 156 V CA -0.666 61.509 62.300 -0.208 0.000 0.865 156 V CB 1.501 33.206 31.823 -0.198 0.000 0.995 156 V HN 1.312 nan 8.190 nan 0.000 0.424 157 T N 0.196 114.582 114.554 -0.279 0.000 2.926 157 T HA 0.755 5.098 4.350 -0.013 0.000 0.289 157 T C -1.327 173.145 174.700 -0.380 0.000 1.054 157 T CA -0.747 61.235 62.100 -0.196 0.000 1.015 157 T CB 1.957 70.782 68.868 -0.071 0.000 1.167 157 T HN 0.445 nan 8.240 nan 0.000 0.526 158 W N 0.402 121.686 121.300 -0.027 0.000 2.656 158 W HA 0.523 5.189 4.660 0.009 0.000 0.327 158 W C 0.217 176.729 176.519 -0.011 0.000 1.041 158 W CA -0.569 56.763 57.345 -0.021 0.000 1.229 158 W CB 0.746 30.187 29.460 -0.032 0.000 1.397 158 W HN 0.935 nan 8.180 nan 0.000 0.479 159 N N 2.944 121.779 118.700 0.224 0.000 2.700 159 N HA -0.291 4.441 4.740 -0.013 0.000 0.265 159 N C 0.285 175.842 175.510 0.078 0.000 0.975 159 N CA 0.937 54.065 53.050 0.131 0.000 0.800 159 N CB -0.684 37.886 38.487 0.139 0.000 0.908 159 N HN 0.600 nan 8.380 nan 0.000 0.551 160 S N -3.241 112.481 115.700 0.038 0.000 3.261 160 S HA -0.245 4.217 4.470 -0.013 0.000 0.287 160 S C 1.384 175.996 174.600 0.019 0.000 1.281 160 S CA 1.644 59.852 58.200 0.012 0.000 1.053 160 S CB -1.549 61.658 63.200 0.012 0.000 1.251 160 S HN 1.255 nan 8.310 nan 0.000 0.659 161 G N -0.322 108.504 108.800 0.044 0.000 2.480 161 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.193 161 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.193 161 G C 0.732 175.662 174.900 0.051 0.000 1.004 161 G CA 0.597 45.721 45.100 0.041 0.000 0.696 161 G HN 1.521 nan 8.290 nan 0.000 0.478 162 S N -0.383 115.350 115.700 0.055 0.000 2.527 162 S HA 0.416 4.878 4.470 -0.013 0.000 0.222 162 S C 0.998 175.628 174.600 0.049 0.000 0.985 162 S CA 0.361 58.588 58.200 0.045 0.000 0.921 162 S CB 0.249 63.474 63.200 0.041 0.000 0.772 162 S HN 0.510 nan 8.310 nan 0.000 0.529 163 L N 2.895 124.165 121.223 0.078 0.000 2.426 163 L HA 0.379 4.711 4.340 -0.013 0.000 0.255 163 L C 0.727 177.632 176.870 0.057 0.000 1.080 163 L CA -0.292 54.583 54.840 0.057 0.000 0.960 163 L CB 0.995 43.106 42.059 0.088 0.000 1.326 163 L HN 0.436 nan 8.230 nan 0.000 0.441 164 S N -1.222 114.488 115.700 0.017 0.000 2.505 164 S HA 0.189 4.651 4.470 -0.013 0.000 0.216 164 S C 0.768 175.338 174.600 -0.050 0.000 1.018 164 S CA -0.343 57.862 58.200 0.008 0.000 0.911 164 S CB 0.491 63.698 63.200 0.011 0.000 0.818 164 S HN 0.386 nan 8.310 nan 0.000 0.497 165 S N 0.744 116.402 115.700 -0.070 0.000 2.578 165 S HA 0.619 5.082 4.470 -0.013 0.000 0.283 165 S C 0.967 175.472 174.600 -0.157 0.000 1.195 165 S CA 0.146 58.285 58.200 -0.102 0.000 1.050 165 S CB 1.088 64.246 63.200 -0.071 0.000 1.012 165 S HN 1.060 nan 8.310 nan 0.000 0.511 166 G N 1.203 109.879 108.800 -0.207 0.000 2.157 166 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.248 166 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.248 166 G C -0.114 174.556 174.900 -0.384 0.000 0.979 166 G CA -0.034 44.912 45.100 -0.257 0.000 0.650 166 G HN 0.700 nan 8.290 nan 0.000 0.529 167 V N 2.598 122.270 119.914 -0.403 0.000 2.394 167 V HA 0.562 4.674 4.120 -0.013 0.000 0.282 167 V C -0.096 175.669 176.094 -0.549 0.000 1.031 167 V CA -0.885 61.192 62.300 -0.372 0.000 0.881 167 V CB 1.485 33.234 31.823 -0.123 0.000 0.982 167 V HN 0.340 nan 8.190 nan 0.000 0.451 168 H N 2.404 121.392 119.070 -0.137 0.000 2.638 168 H HA 0.378 4.925 4.556 -0.014 0.000 0.317 168 H C -0.367 174.757 175.328 -0.339 0.000 1.006 168 H CA -0.414 55.438 56.048 -0.326 0.000 1.222 168 H CB 1.745 31.190 29.762 -0.529 0.000 1.419 168 H HN 0.499 nan 8.280 nan 0.000 0.489 169 T N 5.030 119.489 114.554 -0.158 0.000 2.743 169 T HA 0.245 4.587 4.350 -0.013 0.000 0.292 169 T C 0.334 174.945 174.700 -0.147 0.000 0.972 169 T CA -0.483 61.586 62.100 -0.053 0.000 0.967 169 T CB -0.053 68.843 68.868 0.046 0.000 0.926 169 T HN 0.180 nan 8.240 nan 0.000 0.459 170 F N 4.115 124.143 119.950 0.130 0.000 2.418 170 F HA 0.349 4.866 4.527 -0.016 0.000 0.341 170 F C -1.606 174.252 175.800 0.098 0.000 1.120 170 F CA -2.264 55.799 58.000 0.105 0.000 1.232 170 F CB -0.031 39.028 39.000 0.098 0.000 1.175 170 F HN 0.343 nan 8.300 nan 0.000 0.569 171 P HA 0.153 nan 4.420 nan 0.000 0.268 171 P C -0.879 176.546 177.300 0.208 0.000 1.205 171 P CA -0.220 62.990 63.100 0.183 0.000 0.771 171 P CB 0.522 32.314 31.700 0.154 0.000 0.858 172 A N 2.761 125.697 122.820 0.193 0.000 2.445 172 A HA 0.444 4.756 4.320 -0.013 0.000 0.242 172 A C 0.062 177.808 177.584 0.270 0.000 1.075 172 A CA -0.140 52.042 52.037 0.243 0.000 0.777 172 A CB 0.006 19.131 19.000 0.208 0.000 1.013 172 A HN 0.489 nan 8.150 nan 0.000 0.493 173 V N 2.421 122.481 119.914 0.243 0.000 2.735 173 V HA 0.657 4.769 4.120 -0.013 0.000 0.310 173 V C -0.535 175.595 176.094 0.059 0.000 1.061 173 V CA -0.996 61.408 62.300 0.173 0.000 0.913 173 V CB 1.597 33.473 31.823 0.088 0.000 1.005 173 V HN 0.889 nan 8.190 nan 0.000 0.428 174 L N 4.607 125.779 121.223 -0.085 0.000 2.276 174 L HA 0.518 4.851 4.340 -0.013 0.000 0.286 174 L C 0.552 177.298 176.870 -0.206 0.000 1.061 174 L CA 0.205 54.806 54.840 -0.399 0.000 0.807 174 L CB 1.588 43.377 42.059 -0.449 0.000 1.177 174 L HN 1.138 nan 8.230 nan 0.000 0.429 175 Q N 2.039 121.715 119.800 -0.206 0.000 2.123 175 Q HA 0.176 4.508 4.340 -0.013 0.000 0.244 175 Q C -0.649 175.277 176.000 -0.123 0.000 0.769 175 Q CA -0.060 55.668 55.803 -0.125 0.000 0.938 175 Q CB 1.014 29.707 28.738 -0.075 0.000 1.170 175 Q HN 0.643 nan 8.270 nan 0.000 0.469 176 S N 1.569 117.176 115.700 -0.155 0.000 2.680 176 S HA 0.187 4.649 4.470 -0.013 0.000 0.140 176 S C -1.311 173.173 174.600 -0.194 0.000 1.357 176 S CA -0.258 57.857 58.200 -0.142 0.000 1.201 176 S CB 0.884 64.024 63.200 -0.100 0.000 1.547 176 S HN 0.415 nan 8.310 nan 0.000 0.411 177 D N 0.944 121.183 120.400 -0.269 0.000 3.079 177 D HA -0.153 4.479 4.640 -0.013 0.000 0.214 177 D C -0.394 175.655 176.300 -0.417 0.000 1.145 177 D CA 1.247 54.991 54.000 -0.427 0.000 0.958 177 D CB -1.007 39.563 40.800 -0.383 0.000 1.117 177 D HN 0.514 nan 8.370 nan 0.000 0.416 178 L N -0.027 121.022 121.223 -0.290 0.000 2.436 178 L HA 0.426 4.758 4.340 -0.013 0.000 0.268 178 L C -0.305 176.396 176.870 -0.282 0.000 0.974 178 L CA -1.035 53.691 54.840 -0.191 0.000 0.826 178 L CB 1.489 43.483 42.059 -0.108 0.000 1.291 178 L HN -0.205 nan 8.230 nan 0.000 0.406 179 Y N 0.774 120.887 120.300 -0.312 0.000 2.307 179 Y HA 0.505 5.046 4.550 -0.016 0.000 0.324 179 Y C 0.566 176.190 175.900 -0.461 0.000 1.238 179 Y CA -0.076 57.729 58.100 -0.492 0.000 1.280 179 Y CB 1.817 39.727 38.460 -0.917 0.000 1.248 179 Y HN 0.402 nan 8.280 nan 0.000 0.508 180 T N 4.336 118.885 114.554 -0.007 0.000 2.912 180 T HA 0.635 4.977 4.350 -0.013 0.000 0.299 180 T C -1.485 173.338 174.700 0.205 0.000 1.052 180 T CA -0.750 61.416 62.100 0.111 0.000 0.996 180 T CB 1.380 70.296 68.868 0.080 0.000 1.070 180 T HN 0.599 nan 8.240 nan 0.000 0.465 181 L N 1.806 123.189 121.223 0.267 0.000 2.465 181 L HA 0.882 5.215 4.340 -0.013 0.000 0.257 181 L C -1.118 175.887 176.870 0.226 0.000 0.988 181 L CA -0.508 54.488 54.840 0.261 0.000 0.827 181 L CB 2.126 44.372 42.059 0.311 0.000 1.397 181 L HN 0.823 nan 8.230 nan 0.000 0.410 182 S N 1.403 117.259 115.700 0.261 0.000 2.599 182 S HA 0.787 5.249 4.470 -0.013 0.000 0.287 182 S C -0.909 173.942 174.600 0.418 0.000 1.105 182 S CA -0.690 57.675 58.200 0.275 0.000 0.899 182 S CB 1.808 65.128 63.200 0.200 0.000 1.100 182 S HN 0.722 nan 8.310 nan 0.000 0.482 183 S N 0.727 116.663 115.700 0.393 0.000 2.526 183 S HA 0.793 5.255 4.470 -0.013 0.000 0.293 183 S C -0.676 174.232 174.600 0.514 0.000 1.092 183 S CA -0.496 57.983 58.200 0.465 0.000 0.980 183 S CB 1.220 64.697 63.200 0.461 0.000 1.048 183 S HN 1.254 nan 8.310 nan 0.000 0.483 184 S N 2.593 118.522 115.700 0.381 0.000 2.532 184 S HA 0.868 5.330 4.470 -0.013 0.000 0.301 184 S C -0.853 173.623 174.600 -0.207 0.000 1.083 184 S CA -0.687 57.599 58.200 0.143 0.000 1.025 184 S CB 1.588 64.912 63.200 0.206 0.000 1.056 184 S HN 0.786 nan 8.310 nan 0.000 0.494 185 V N 1.223 120.817 119.914 -0.534 0.000 2.925 185 V HA 0.791 4.903 4.120 -0.013 0.000 0.311 185 V C -1.162 174.646 176.094 -0.477 0.000 1.104 185 V CA -0.187 61.661 62.300 -0.754 0.000 0.954 185 V CB 2.553 33.459 31.823 -1.529 0.000 1.022 185 V HN 1.149 nan 8.190 nan 0.000 0.427 186 T N 4.774 119.115 114.554 -0.356 0.000 2.949 186 T HA 0.666 5.008 4.350 -0.013 0.000 0.300 186 T C -0.945 173.648 174.700 -0.179 0.000 0.988 186 T CA -0.328 61.641 62.100 -0.219 0.000 0.993 186 T CB 1.228 70.017 68.868 -0.132 0.000 0.984 186 T HN 1.093 nan 8.240 nan 0.000 0.442 187 V N 1.671 121.499 119.914 -0.142 0.000 3.114 187 V HA 0.800 4.912 4.120 -0.013 0.000 0.308 187 V C -3.184 172.898 176.094 -0.021 0.000 1.168 187 V CA -3.358 58.894 62.300 -0.081 0.000 1.015 187 V CB 1.887 33.665 31.823 -0.075 0.000 1.050 187 V HN 0.426 nan 8.190 nan 0.000 0.433 188 P HA 0.164 nan 4.420 nan 0.000 0.265 188 P C 0.731 178.074 177.300 0.073 0.000 1.193 188 P CA 0.451 63.570 63.100 0.031 0.000 0.765 188 P CB 0.914 32.631 31.700 0.027 0.000 0.823 189 S N 1.436 117.181 115.700 0.076 0.000 2.595 189 S HA -0.079 4.383 4.470 -0.013 0.000 0.235 189 S C 1.618 176.281 174.600 0.105 0.000 0.974 189 S CA 1.263 59.536 58.200 0.121 0.000 0.942 189 S CB -0.585 62.670 63.200 0.093 0.000 0.766 189 S HN 0.593 nan 8.310 nan 0.000 0.536 190 S N 0.018 115.761 115.700 0.073 0.000 2.503 190 S HA -0.012 4.450 4.470 -0.013 0.000 0.217 190 S C 1.624 176.257 174.600 0.054 0.000 0.999 190 S CA 0.820 59.048 58.200 0.048 0.000 0.914 190 S CB -0.265 62.954 63.200 0.031 0.000 0.782 190 S HN 0.542 nan 8.310 nan 0.000 0.520 191 T N -3.555 111.051 114.554 0.086 0.000 3.069 191 T HA 0.264 4.607 4.350 -0.013 0.000 0.252 191 T C -0.395 174.414 174.700 0.180 0.000 1.053 191 T CA -0.593 61.566 62.100 0.097 0.000 0.964 191 T CB -0.440 68.478 68.868 0.083 0.000 1.005 191 T HN 0.523 nan 8.240 nan 0.000 0.532 192 W N 2.877 124.174 121.300 -0.005 0.000 2.687 192 W HA 0.576 5.226 4.660 -0.016 0.000 0.328 192 W C -3.122 173.400 176.519 0.004 0.000 1.012 192 W CA -1.935 55.410 57.345 0.000 0.000 1.262 192 W CB 1.990 31.446 29.460 -0.007 0.000 1.331 192 W HN -0.062 nan 8.180 nan 0.000 0.433 193 P HA 0.596 nan 4.420 nan 0.000 0.288 193 P C -0.352 176.807 177.300 -0.235 0.000 1.300 193 P CA -0.099 62.708 63.100 -0.489 0.000 0.910 193 P CB 1.982 33.236 31.700 -0.743 0.000 1.256 194 S N -1.405 114.210 115.700 -0.142 0.000 3.160 194 S HA -0.190 4.272 4.470 -0.013 0.000 0.634 194 S C 0.229 174.786 174.600 -0.072 0.000 2.861 194 S CA 0.517 58.670 58.200 -0.078 0.000 3.097 194 S CB -2.145 61.039 63.200 -0.027 0.000 0.331 194 S HN 0.865 nan 8.310 nan 0.000 1.767 195 E N 1.491 121.690 120.200 -0.002 0.000 2.680 195 E HA 0.028 4.370 4.350 -0.013 0.000 0.278 195 E C 0.568 177.224 176.600 0.094 0.000 1.018 195 E CA 0.889 57.315 56.400 0.043 0.000 0.991 195 E CB -0.557 29.182 29.700 0.065 0.000 1.006 195 E HN 0.862 nan 8.360 nan 0.000 0.464 196 T N -1.269 113.353 114.554 0.114 0.000 2.910 196 T HA 0.431 4.773 4.350 -0.013 0.000 0.293 196 T C 0.083 174.940 174.700 0.262 0.000 1.015 196 T CA -0.959 61.248 62.100 0.178 0.000 1.094 196 T CB 1.221 70.162 68.868 0.121 0.000 0.968 196 T HN 0.338 nan 8.240 nan 0.000 0.521 197 V N 2.970 123.105 119.914 0.368 0.000 2.444 197 V HA 0.529 4.641 4.120 -0.013 0.000 0.294 197 V C 0.051 176.342 176.094 0.329 0.000 1.022 197 V CA -0.675 61.815 62.300 0.317 0.000 0.850 197 V CB 1.879 33.829 31.823 0.211 0.000 0.992 197 V HN 1.162 nan 8.190 nan 0.000 0.426 198 T N 3.877 118.613 114.554 0.303 0.000 2.812 198 T HA 0.345 4.687 4.350 -0.013 0.000 0.282 198 T C -0.183 174.559 174.700 0.070 0.000 0.990 198 T CA -0.380 61.830 62.100 0.184 0.000 0.960 198 T CB 1.040 69.967 68.868 0.098 0.000 0.948 198 T HN 0.955 nan 8.240 nan 0.000 0.438 199 c N 3.549 122.016 118.600 -0.222 0.000 2.435 199 c HA 0.655 5.217 4.570 -0.013 0.000 0.375 199 c C 0.087 173.937 174.090 -0.399 0.000 1.281 199 c CA -1.163 54.734 56.329 -0.720 0.000 1.963 199 c CB -1.325 40.378 42.510 -1.345 0.000 2.490 199 c HN 0.879 nan 8.230 nan 0.000 0.557 200 N N 2.321 120.789 118.700 -0.387 0.000 2.469 200 N HA 0.551 5.283 4.740 -0.013 0.000 0.253 200 N C -0.988 174.369 175.510 -0.255 0.000 0.970 200 N CA -0.463 52.444 53.050 -0.239 0.000 0.940 200 N CB 1.684 40.075 38.487 -0.160 0.000 1.128 200 N HN 0.643 nan 8.380 nan 0.000 0.503 201 V N 1.252 121.035 119.914 -0.218 0.000 2.435 201 V HA 0.803 4.915 4.120 -0.013 0.000 0.290 201 V C -0.076 175.927 176.094 -0.151 0.000 1.030 201 V CA -0.779 61.397 62.300 -0.206 0.000 0.881 201 V CB 1.244 32.934 31.823 -0.220 0.000 0.983 201 V HN 0.746 nan 8.190 nan 0.000 0.445 202 A N 3.067 125.804 122.820 -0.139 0.000 2.355 202 A HA 0.768 5.080 4.320 -0.013 0.000 0.317 202 A C -1.001 176.540 177.584 -0.071 0.000 1.094 202 A CA -0.495 51.484 52.037 -0.095 0.000 0.764 202 A CB 0.976 19.923 19.000 -0.088 0.000 1.230 202 A HN 1.019 nan 8.150 nan 0.000 0.448 203 H N 3.401 122.374 119.070 -0.161 0.000 2.716 203 H HA 0.443 4.975 4.556 -0.040 0.000 0.260 203 H C -2.506 172.760 175.328 -0.102 0.000 1.280 203 H CA -1.856 54.090 56.048 -0.171 0.000 1.506 203 H CB 1.376 31.027 29.762 -0.186 0.000 1.514 203 H HN 0.317 nan 8.280 nan 0.000 0.502 204 P HA -0.194 nan 4.420 nan 0.000 0.216 204 P C 1.262 178.363 177.300 -0.333 0.000 1.150 204 P CA 2.093 65.044 63.100 -0.248 0.000 0.843 204 P CB 0.201 31.791 31.700 -0.183 0.000 0.787 205 A N -0.350 122.122 122.820 -0.579 0.000 2.070 205 A HA -0.118 4.194 4.320 -0.013 0.000 0.220 205 A C 1.977 179.416 177.584 -0.242 0.000 1.159 205 A CA 1.915 53.721 52.037 -0.386 0.000 0.656 205 A CB -1.147 17.643 19.000 -0.350 0.000 0.800 205 A HN 0.352 nan 8.150 nan 0.000 0.453 206 S N -1.677 113.870 115.700 -0.256 0.000 2.575 206 S HA 0.274 4.736 4.470 -0.013 0.000 0.237 206 S C 0.461 175.054 174.600 -0.012 0.000 0.975 206 S CA 0.572 58.773 58.200 0.002 0.000 0.960 206 S CB -0.451 62.881 63.200 0.219 0.000 0.822 206 S HN 0.667 nan 8.310 nan 0.000 0.472 207 S N 0.970 116.627 115.700 -0.073 0.000 3.486 207 S HA -0.142 4.320 4.470 -0.013 0.000 0.371 207 S C 0.115 174.701 174.600 -0.023 0.000 1.001 207 S CA 1.066 59.236 58.200 -0.050 0.000 1.164 207 S CB -2.201 60.979 63.200 -0.034 0.000 0.911 207 S HN 0.762 nan 8.310 nan 0.000 0.472 208 T N 1.482 116.032 114.554 -0.007 0.000 2.856 208 T HA 0.576 4.918 4.350 -0.013 0.000 0.283 208 T C -0.088 174.603 174.700 -0.015 0.000 1.008 208 T CA -0.635 61.469 62.100 0.007 0.000 0.997 208 T CB 1.524 70.420 68.868 0.047 0.000 0.992 208 T HN 0.212 nan 8.240 nan 0.000 0.454 209 K N 1.664 122.046 120.400 -0.030 0.000 2.378 209 K HA 0.762 5.075 4.320 -0.013 0.000 0.252 209 K C -1.450 175.117 176.600 -0.056 0.000 0.931 209 K CA -0.718 55.539 56.287 -0.050 0.000 0.794 209 K CB 2.349 34.821 32.500 -0.046 0.000 1.181 209 K HN 0.278 nan 8.250 nan 0.000 0.425 210 V N 2.158 122.024 119.914 -0.079 0.000 2.638 210 V HA 0.326 4.438 4.120 -0.013 0.000 0.306 210 V C -1.274 174.763 176.094 -0.094 0.000 1.052 210 V CA -0.894 61.357 62.300 -0.082 0.000 0.885 210 V CB 2.069 33.830 31.823 -0.103 0.000 0.999 210 V HN 0.744 nan 8.190 nan 0.000 0.424 211 D N 3.519 123.878 120.400 -0.069 0.000 2.446 211 D HA 0.315 4.947 4.640 -0.013 0.000 0.251 211 D C -0.472 175.804 176.300 -0.041 0.000 1.137 211 D CA -0.519 53.441 54.000 -0.065 0.000 0.890 211 D CB 2.026 42.801 40.800 -0.042 0.000 1.071 211 D HN 0.312 nan 8.370 nan 0.000 0.528 212 K N 1.937 122.302 120.400 -0.059 0.000 2.292 212 K HA 0.178 4.491 4.320 -0.013 0.000 0.270 212 K C -0.255 176.369 176.600 0.041 0.000 1.062 212 K CA -0.784 55.496 56.287 -0.011 0.000 0.916 212 K CB 0.718 33.204 32.500 -0.023 0.000 1.166 212 K HN -0.099 nan 8.250 nan 0.000 0.458 213 K N 4.755 125.202 120.400 0.079 0.000 2.368 213 K HA 0.120 4.432 4.320 -0.013 0.000 0.282 213 K C -0.451 176.261 176.600 0.187 0.000 1.035 213 K CA -0.110 56.259 56.287 0.137 0.000 0.973 213 K CB 0.353 32.921 32.500 0.114 0.000 0.957 213 K HN 0.471 nan 8.250 nan 0.000 0.474 214 I N 7.018 127.752 120.570 0.272 0.000 2.308 214 I HA 0.092 4.254 4.170 -0.013 0.000 0.293 214 I C -0.033 176.381 176.117 0.495 0.000 1.078 214 I CA -0.599 60.896 61.300 0.325 0.000 1.292 214 I CB -0.036 38.109 38.000 0.242 0.000 1.423 214 I HN 0.468 nan 8.210 nan 0.000 0.493 215 V N 6.556 126.689 119.914 0.364 0.000 2.532 215 V HA 0.677 4.789 4.120 -0.013 0.000 0.295 215 V C -2.409 173.888 176.094 0.339 0.000 1.041 215 V CA -2.052 60.427 62.300 0.299 0.000 0.926 215 V CB 1.261 33.170 31.823 0.144 0.000 0.992 215 V HN 0.524 nan 8.190 nan 0.000 0.457 216 P HA 0.286 nan 4.420 nan 0.000 0.271 216 P C -0.207 177.184 177.300 0.152 0.000 1.233 216 P CA -0.237 63.011 63.100 0.248 0.000 0.764 216 P CB 0.232 31.874 31.700 -0.098 0.000 0.825 217 R N 1.697 122.302 120.500 0.175 0.000 2.817 217 R HA 0.053 4.386 4.340 -0.013 0.000 0.264 217 R C -0.042 176.301 176.300 0.070 0.000 1.009 217 R CA -0.435 55.730 56.100 0.108 0.000 1.133 217 R CB -0.644 29.715 30.300 0.099 0.000 1.013 217 R HN 0.369 nan 8.270 nan 0.000 0.453 218 D N 0.000 120.430 120.400 0.051 0.000 6.856 218 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 218 D CA 0.000 54.020 54.000 0.033 0.000 0.868 218 D CB 0.000 40.818 40.800 0.030 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683