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 1lld_1_B DATA FIRST_RESID 7 DATA SEQUENCE PTKLAVIGAG AVGSTLAFAA AQRGIAREIV LEDIAKERVE AEVLDMQHGS DATA SEQUENCE SFYPTVSIDG SDDPEICRDA DMVVITAGPR QKPGQSRLEL VGATVNILKA DATA SEQUENCE IMPNLVKVAP NAIYMLITNP VDIATHVAQK LTGLPENQIF GSGTNLDSAR DATA SEQUENCE LRFLIAQQTG VNVKNVHAYI AGEHGDSEVP LWESATIGGV PMSDWTPLPG DATA SEQUENCE HDPLDADKRE EIHQEVKNAA YKIINGKGAT NYAIGMSGVD IIEAVLHDTN DATA SEQUENCE RILPVSSMLK DFHGISDICM SVPTLLNRQG VNNTINTPVS DKELAALKRS DATA SEQUENCE AETLKETAAQ FGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.304 177.300 0.007 0.000 1.155 7 P CA 0.000 63.105 63.100 0.008 0.000 0.800 7 P CB 0.000 31.704 31.700 0.007 0.000 0.726 8 T N 1.635 116.196 114.554 0.011 0.000 2.834 8 T HA 0.313 4.664 4.350 0.001 0.000 0.298 8 T C -0.166 174.533 174.700 -0.002 0.000 0.966 8 T CA 0.106 62.212 62.100 0.009 0.000 1.141 8 T CB 0.174 69.058 68.868 0.026 0.000 0.905 8 T HN 0.517 nan 8.240 nan 0.000 0.535 9 K N 5.022 125.414 120.400 -0.013 0.000 2.376 9 K HA 0.540 4.860 4.320 0.001 0.000 0.257 9 K C -1.409 175.166 176.600 -0.042 0.000 0.939 9 K CA -0.967 55.306 56.287 -0.023 0.000 0.809 9 K CB 1.113 33.601 32.500 -0.021 0.000 1.121 9 K HN 0.464 nan 8.250 nan 0.000 0.425 10 L N 3.831 125.025 121.223 -0.047 0.000 2.296 10 L HA 0.610 4.950 4.340 0.001 0.000 0.286 10 L C -1.137 175.692 176.870 -0.068 0.000 1.023 10 L CA -0.109 54.692 54.840 -0.066 0.000 0.812 10 L CB 1.418 43.439 42.059 -0.064 0.000 1.223 10 L HN 0.727 nan 8.230 nan 0.000 0.421 11 A N 5.052 127.818 122.820 -0.089 0.000 2.292 11 A HA 0.746 5.066 4.320 0.001 0.000 0.319 11 A C -1.064 176.473 177.584 -0.079 0.000 1.206 11 A CA -0.538 51.453 52.037 -0.077 0.000 0.835 11 A CB 1.147 20.099 19.000 -0.081 0.000 1.164 11 A HN 0.531 nan 8.150 nan 0.000 0.505 12 V N 4.654 124.534 119.914 -0.058 0.000 2.357 12 V HA 0.274 4.394 4.120 0.001 0.000 0.284 12 V C -0.522 175.547 176.094 -0.042 0.000 1.018 12 V CA -0.470 61.798 62.300 -0.054 0.000 0.841 12 V CB 1.163 32.960 31.823 -0.043 0.000 0.991 12 V HN 0.690 nan 8.190 nan 0.000 0.437 13 I N 4.361 124.906 120.570 -0.043 0.000 2.297 13 I HA 0.686 4.857 4.170 0.001 0.000 0.291 13 I C 0.785 176.883 176.117 -0.031 0.000 1.033 13 I CA 0.122 61.404 61.300 -0.030 0.000 1.253 13 I CB 0.366 38.355 38.000 -0.020 0.000 1.396 13 I HN 0.868 nan 8.210 nan 0.000 0.476 14 G N 4.710 113.494 108.800 -0.027 0.000 3.444 14 G HA2 0.163 4.124 3.960 0.001 0.000 0.685 14 G HA3 0.163 4.124 3.960 0.001 0.000 0.685 14 G C -0.222 174.661 174.900 -0.028 0.000 1.145 14 G CA -0.356 44.727 45.100 -0.029 0.000 0.973 14 G HN 0.952 nan 8.290 nan 0.000 0.525 15 A N 1.757 124.561 122.820 -0.026 0.000 2.708 15 A HA 0.773 5.094 4.320 0.001 0.000 0.293 15 A C 1.481 179.047 177.584 -0.031 0.000 1.303 15 A CA 1.160 53.182 52.037 -0.024 0.000 0.949 15 A CB -0.185 18.804 19.000 -0.018 0.000 1.121 15 A HN 2.053 nan 8.150 nan 0.000 0.542 16 G N -1.187 107.591 108.800 -0.036 0.000 2.485 16 G HA2 0.395 4.356 3.960 0.001 0.000 0.260 16 G HA3 0.395 4.356 3.960 0.001 0.000 0.260 16 G C 1.337 176.203 174.900 -0.057 0.000 1.459 16 G CA 0.224 45.296 45.100 -0.046 0.000 1.060 16 G HN 0.635 nan 8.290 nan 0.000 0.546 17 A N -1.605 121.172 122.820 -0.072 0.000 1.940 17 A HA 0.005 4.325 4.320 0.001 0.000 0.219 17 A C 2.483 180.008 177.584 -0.098 0.000 1.176 17 A CA 2.204 54.180 52.037 -0.102 0.000 0.631 17 A CB -0.639 18.288 19.000 -0.122 0.000 0.814 17 A HN 0.413 nan 8.150 nan 0.000 0.446 18 V N -0.635 119.235 119.914 -0.073 0.000 2.379 18 V HA -0.051 4.069 4.120 0.001 0.000 0.243 18 V C 2.817 178.889 176.094 -0.036 0.000 1.035 18 V CA 1.710 63.975 62.300 -0.057 0.000 1.035 18 V CB -1.290 30.502 31.823 -0.052 0.000 0.673 18 V HN 0.580 nan 8.190 nan 0.000 0.457 19 G N 0.466 109.244 108.800 -0.037 0.000 2.418 19 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 19 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 19 G C 1.885 176.780 174.900 -0.009 0.000 1.158 19 G CA 1.433 46.517 45.100 -0.027 0.000 0.771 19 G HN 0.620 nan 8.290 nan 0.000 0.545 20 S N 0.151 115.845 115.700 -0.011 0.000 2.383 20 S HA -0.104 4.367 4.470 0.001 0.000 0.227 20 S C 2.260 176.897 174.600 0.061 0.000 1.026 20 S CA 1.967 60.172 58.200 0.008 0.000 0.981 20 S CB -0.792 62.396 63.200 -0.021 0.000 0.818 20 S HN 0.266 nan 8.310 nan 0.000 0.472 21 T N 2.993 117.579 114.554 0.054 0.000 2.708 21 T HA 0.070 4.420 4.350 0.001 0.000 0.266 21 T C 1.726 176.514 174.700 0.147 0.000 1.037 21 T CA 1.293 63.478 62.100 0.142 0.000 1.146 21 T CB -0.602 68.314 68.868 0.080 0.000 0.865 21 T HN 0.353 nan 8.240 nan 0.000 0.435 22 L N 0.734 121.994 121.223 0.061 0.000 2.012 22 L HA -0.117 4.223 4.340 0.001 0.000 0.210 22 L C 2.769 179.646 176.870 0.011 0.000 1.073 22 L CA 1.634 56.487 54.840 0.021 0.000 0.748 22 L CB -0.591 41.462 42.059 -0.010 0.000 0.891 22 L HN 0.290 nan 8.230 nan 0.000 0.431 23 A N -0.347 122.488 122.820 0.024 0.000 1.883 23 A HA -0.305 4.016 4.320 0.001 0.000 0.217 23 A C 2.130 179.727 177.584 0.022 0.000 1.186 23 A CA 1.898 53.940 52.037 0.008 0.000 0.624 23 A CB -1.090 17.919 19.000 0.014 0.000 0.822 23 A HN 0.595 nan 8.150 nan 0.000 0.444 24 F N 1.123 121.026 119.950 -0.079 0.000 2.102 24 F HA -0.065 4.462 4.527 0.001 0.000 0.298 24 F C 2.488 178.221 175.800 -0.112 0.000 1.105 24 F CA 1.180 59.120 58.000 -0.100 0.000 1.239 24 F CB -0.694 38.300 39.000 -0.011 0.000 0.991 24 F HN 0.242 nan 8.300 nan 0.000 0.474 25 A N 0.572 123.266 122.820 -0.210 0.000 1.902 25 A HA -0.037 4.283 4.320 0.001 0.000 0.217 25 A C 2.449 179.896 177.584 -0.228 0.000 1.181 25 A CA 1.916 53.791 52.037 -0.270 0.000 0.623 25 A CB -1.627 17.319 19.000 -0.090 0.000 0.818 25 A HN 0.540 nan 8.150 nan 0.000 0.443 26 A N -0.201 122.524 122.820 -0.159 0.000 1.933 26 A HA 0.149 4.469 4.320 0.001 0.000 0.218 26 A C 2.484 179.958 177.584 -0.184 0.000 1.175 26 A CA 2.133 54.085 52.037 -0.142 0.000 0.628 26 A CB -0.946 17.992 19.000 -0.103 0.000 0.814 26 A HN 1.015 nan 8.150 nan 0.000 0.444 27 A N -0.314 122.341 122.820 -0.274 0.000 1.855 27 A HA -0.199 4.122 4.320 0.001 0.000 0.215 27 A C 2.120 179.465 177.584 -0.399 0.000 1.191 27 A CA 1.566 53.349 52.037 -0.423 0.000 0.613 27 A CB -0.685 17.861 19.000 -0.758 0.000 0.829 27 A HN 0.654 nan 8.150 nan 0.000 0.442 28 Q N -0.694 118.849 119.800 -0.427 0.000 2.135 28 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 28 Q C 1.921 177.861 176.000 -0.100 0.000 0.981 28 Q CA 1.147 56.826 55.803 -0.207 0.000 0.856 28 Q CB -0.237 28.322 28.738 -0.298 0.000 0.902 28 Q HN 0.456 nan 8.270 nan 0.000 0.425 29 R N 0.032 120.461 120.500 -0.119 0.000 2.307 29 R HA 0.023 4.363 4.340 0.001 0.000 0.199 29 R C 0.874 177.163 176.300 -0.019 0.000 1.000 29 R CA 0.732 56.797 56.100 -0.058 0.000 1.023 29 R CB -0.122 30.134 30.300 -0.073 0.000 0.908 29 R HN 0.439 nan 8.270 nan 0.000 0.473 30 G N 2.838 111.619 108.800 -0.032 0.000 2.356 30 G HA2 -0.236 3.725 3.960 0.001 0.000 0.296 30 G HA3 -0.236 3.725 3.960 0.001 0.000 0.296 30 G C 0.819 175.736 174.900 0.027 0.000 1.022 30 G CA 0.616 45.721 45.100 0.008 0.000 0.961 30 G HN 0.485 nan 8.290 nan 0.000 0.510 31 I N -2.793 117.765 120.570 -0.021 0.000 2.716 31 I HA 0.540 4.711 4.170 0.001 0.000 0.259 31 I C 0.967 177.082 176.117 -0.002 0.000 1.172 31 I CA 1.606 62.883 61.300 -0.037 0.000 1.478 31 I CB -0.517 37.371 38.000 -0.186 0.000 1.104 31 I HN 0.672 nan 8.210 nan 0.000 0.439 32 A N 1.002 123.813 122.820 -0.015 0.000 2.423 32 A HA 0.625 4.945 4.320 0.001 0.000 0.304 32 A C 0.835 178.422 177.584 0.006 0.000 1.104 32 A CA -0.709 51.325 52.037 -0.004 0.000 0.757 32 A CB 1.574 20.557 19.000 -0.028 0.000 1.313 32 A HN 0.093 nan 8.150 nan 0.000 0.423 33 R N -0.025 120.483 120.500 0.013 0.000 2.140 33 R HA 0.110 4.451 4.340 0.001 0.000 0.213 33 R C -0.391 175.916 176.300 0.013 0.000 1.059 33 R CA 1.025 57.135 56.100 0.017 0.000 1.000 33 R CB 0.192 30.503 30.300 0.019 0.000 0.910 33 R HN 0.822 nan 8.270 nan 0.000 0.455 34 E N 0.332 120.534 120.200 0.003 0.000 2.224 34 E HA 0.403 4.753 4.350 0.001 0.000 0.265 34 E C -0.989 175.603 176.600 -0.014 0.000 0.878 34 E CA -0.381 56.019 56.400 0.000 0.000 0.759 34 E CB 2.448 32.147 29.700 -0.000 0.000 1.164 34 E HN -0.009 nan 8.360 nan 0.000 0.414 35 I N 3.138 123.698 120.570 -0.015 0.000 2.436 35 I HA 0.324 4.494 4.170 0.001 0.000 0.289 35 I C -0.534 175.573 176.117 -0.016 0.000 1.010 35 I CA -1.108 60.175 61.300 -0.028 0.000 1.098 35 I CB 1.791 39.766 38.000 -0.042 0.000 1.266 35 I HN 0.248 nan 8.210 nan 0.000 0.434 36 V N 4.905 124.806 119.914 -0.021 0.000 2.735 36 V HA 0.674 4.794 4.120 0.001 0.000 0.310 36 V C -0.933 175.150 176.094 -0.018 0.000 1.061 36 V CA -0.739 61.553 62.300 -0.014 0.000 0.913 36 V CB 1.915 33.731 31.823 -0.013 0.000 1.005 36 V HN 0.559 nan 8.190 nan 0.000 0.428 37 L N 3.457 124.673 121.223 -0.011 0.000 2.317 37 L HA 0.727 5.068 4.340 0.001 0.000 0.281 37 L C 0.005 176.868 176.870 -0.011 0.000 1.024 37 L CA -0.068 54.764 54.840 -0.012 0.000 0.810 37 L CB 1.648 43.704 42.059 -0.006 0.000 1.240 37 L HN 0.818 nan 8.230 nan 0.000 0.427 38 E N 3.134 123.325 120.200 -0.014 0.000 2.263 38 E HA 0.340 4.691 4.350 0.001 0.000 0.268 38 E C -2.051 174.542 176.600 -0.013 0.000 0.884 38 E CA -0.399 55.995 56.400 -0.011 0.000 0.766 38 E CB 2.279 31.973 29.700 -0.010 0.000 1.196 38 E HN 0.515 nan 8.360 nan 0.000 0.416 39 D N 3.220 123.614 120.400 -0.011 0.000 2.655 39 D HA 0.195 4.835 4.640 0.001 0.000 0.229 39 D C 1.158 177.452 176.300 -0.010 0.000 1.229 39 D CA -0.463 53.529 54.000 -0.013 0.000 0.807 39 D CB 1.491 42.282 40.800 -0.016 0.000 1.514 39 D HN 0.520 nan 8.370 nan 0.000 0.444 40 I N -0.616 119.948 120.570 -0.011 0.000 2.761 40 I HA 0.241 4.412 4.170 0.001 0.000 0.261 40 I C 1.023 177.135 176.117 -0.009 0.000 1.198 40 I CA 0.168 61.463 61.300 -0.009 0.000 1.482 40 I CB -0.081 37.914 38.000 -0.008 0.000 1.100 40 I HN 0.213 nan 8.210 nan 0.000 0.445 41 A N 2.442 125.255 122.820 -0.011 0.000 2.915 41 A HA 0.163 4.483 4.320 0.001 0.000 0.292 41 A C 1.568 179.146 177.584 -0.011 0.000 1.632 41 A CA -0.360 51.670 52.037 -0.012 0.000 1.337 41 A CB -0.204 18.787 19.000 -0.015 0.000 1.111 41 A HN 0.334 nan 8.150 nan 0.000 0.569 42 K N 1.335 121.731 120.400 -0.008 0.000 2.032 42 K HA -0.270 4.051 4.320 0.001 0.000 0.218 42 K C 1.878 178.473 176.600 -0.007 0.000 1.054 42 K CA 2.334 58.617 56.287 -0.006 0.000 0.941 42 K CB -0.072 32.425 32.500 -0.005 0.000 0.720 42 K HN 0.902 nan 8.250 nan 0.000 0.449 43 E N 0.330 120.525 120.200 -0.008 0.000 2.160 43 E HA -0.250 4.101 4.350 0.001 0.000 0.195 43 E C 2.155 178.748 176.600 -0.012 0.000 0.991 43 E CA 1.018 57.412 56.400 -0.009 0.000 0.810 43 E CB -0.064 29.630 29.700 -0.010 0.000 0.742 43 E HN 0.208 nan 8.360 nan 0.000 0.466 44 R N 0.499 120.992 120.500 -0.013 0.000 2.062 44 R HA -0.106 4.234 4.340 0.001 0.000 0.231 44 R C 2.556 178.848 176.300 -0.013 0.000 1.136 44 R CA 1.414 57.505 56.100 -0.016 0.000 0.948 44 R CB -0.627 29.661 30.300 -0.019 0.000 0.845 44 R HN 0.271 nan 8.270 nan 0.000 0.430 45 V N 1.498 121.406 119.914 -0.010 0.000 2.332 45 V HA -0.249 3.871 4.120 0.001 0.000 0.248 45 V C 1.643 177.736 176.094 -0.001 0.000 1.055 45 V CA 2.109 64.405 62.300 -0.006 0.000 1.038 45 V CB -0.251 31.569 31.823 -0.005 0.000 0.651 45 V HN 0.420 nan 8.190 nan 0.000 0.450 46 E N 0.161 120.360 120.200 -0.001 0.000 2.110 46 E HA -0.162 4.189 4.350 0.001 0.000 0.193 46 E C 2.315 178.916 176.600 0.001 0.000 0.988 46 E CA 1.302 57.704 56.400 0.002 0.000 0.804 46 E CB -0.415 29.285 29.700 0.000 0.000 0.745 46 E HN 0.734 nan 8.360 nan 0.000 0.458 47 A N 1.410 124.227 122.820 -0.006 0.000 1.877 47 A HA -0.251 4.069 4.320 0.001 0.000 0.216 47 A C 1.953 179.533 177.584 -0.007 0.000 1.186 47 A CA 1.571 53.601 52.037 -0.011 0.000 0.620 47 A CB -0.405 18.584 19.000 -0.019 0.000 0.822 47 A HN 0.151 nan 8.150 nan 0.000 0.443 48 E N -0.538 119.659 120.200 -0.006 0.000 2.051 48 E HA -0.119 4.231 4.350 0.001 0.000 0.192 48 E C 1.983 178.596 176.600 0.021 0.000 0.991 48 E CA 1.270 57.669 56.400 -0.002 0.000 0.799 48 E CB -0.245 29.449 29.700 -0.009 0.000 0.748 48 E HN 0.349 nan 8.360 nan 0.000 0.449 49 V N 1.336 121.266 119.914 0.026 0.000 2.392 49 V HA -0.249 3.872 4.120 0.001 0.000 0.249 49 V C 2.262 178.393 176.094 0.063 0.000 1.059 49 V CA 1.428 63.755 62.300 0.045 0.000 1.051 49 V CB -0.366 31.477 31.823 0.034 0.000 0.658 49 V HN 0.257 nan 8.190 nan 0.000 0.455 50 L N 0.707 121.958 121.223 0.046 0.000 2.017 50 L HA -0.163 4.177 4.340 0.001 0.000 0.208 50 L C 2.133 179.049 176.870 0.076 0.000 1.073 50 L CA 2.569 57.439 54.840 0.050 0.000 0.745 50 L CB -0.901 41.166 42.059 0.013 0.000 0.894 50 L HN 0.437 nan 8.230 nan 0.000 0.432 51 D N -0.731 119.700 120.400 0.052 0.000 2.084 51 D HA -0.252 4.388 4.640 0.001 0.000 0.194 51 D C 2.142 178.526 176.300 0.140 0.000 0.990 51 D CA 2.032 56.070 54.000 0.063 0.000 0.826 51 D CB -0.139 40.663 40.800 0.005 0.000 0.971 51 D HN 0.392 nan 8.370 nan 0.000 0.453 52 M N -0.283 119.402 119.600 0.141 0.000 2.108 52 M HA -0.188 4.292 4.480 0.001 0.000 0.261 52 M C 2.405 178.892 176.300 0.311 0.000 1.066 52 M CA 1.497 56.947 55.300 0.251 0.000 1.107 52 M CB -0.194 32.529 32.600 0.205 0.000 1.356 52 M HN 0.114 nan 8.290 nan 0.000 0.406 53 Q N -1.169 118.763 119.800 0.220 0.000 2.079 53 Q HA -0.222 4.118 4.340 0.001 0.000 0.200 53 Q C 1.930 178.035 176.000 0.174 0.000 0.974 53 Q CA 1.496 57.414 55.803 0.190 0.000 0.840 53 Q CB -0.254 28.567 28.738 0.137 0.000 0.898 53 Q HN 0.529 nan 8.270 nan 0.000 0.430 54 H N -0.687 118.435 119.070 0.088 0.000 2.422 54 H HA -0.069 4.488 4.556 0.001 0.000 0.298 54 H C 1.469 176.848 175.328 0.084 0.000 1.098 54 H CA 1.601 57.690 56.048 0.067 0.000 1.315 54 H CB -0.064 29.734 29.762 0.059 0.000 1.382 54 H HN 0.276 nan 8.280 nan 0.000 0.523 55 G N -1.603 107.301 108.800 0.173 0.000 3.434 55 G HA2 0.002 3.962 3.960 0.001 0.000 0.258 55 G HA3 0.002 3.962 3.960 0.001 0.000 0.258 55 G C 1.426 176.241 174.900 -0.141 0.000 1.128 55 G CA 0.290 45.499 45.100 0.181 0.000 0.792 55 G HN 0.266 nan 8.290 nan 0.000 0.539 56 S N 1.256 116.835 115.700 -0.202 0.000 2.380 56 S HA -0.240 4.231 4.470 0.001 0.000 0.229 56 S C 2.825 177.152 174.600 -0.454 0.000 1.043 56 S CA 1.999 60.008 58.200 -0.318 0.000 1.038 56 S CB -0.187 62.965 63.200 -0.080 0.000 0.872 56 S HN 0.718 nan 8.310 nan 0.000 0.456 57 S N 0.751 116.180 115.700 -0.451 0.000 2.419 57 S HA -0.103 4.367 4.470 0.001 0.000 0.235 57 S C 1.360 175.597 174.600 -0.604 0.000 1.019 57 S CA 1.100 58.984 58.200 -0.526 0.000 0.982 57 S CB -0.842 61.974 63.200 -0.639 0.000 0.789 57 S HN 0.520 nan 8.310 nan 0.000 0.490 58 F N 1.595 121.302 119.950 -0.406 0.000 2.802 58 F HA 0.219 4.746 4.527 0.001 0.000 0.300 58 F C 0.279 175.903 175.800 -0.294 0.000 1.168 58 F CA -0.412 57.392 58.000 -0.327 0.000 1.433 58 F CB -0.560 38.311 39.000 -0.215 0.000 1.115 58 F HN 0.399 nan 8.300 nan 0.000 0.582 59 Y N -3.177 117.184 120.300 0.102 0.000 2.882 59 Y HA 0.328 4.879 4.550 0.001 0.000 0.251 59 Y C -2.486 173.429 175.900 0.026 0.000 0.961 59 Y CA -2.945 55.190 58.100 0.057 0.000 1.175 59 Y CB -1.406 37.087 38.460 0.056 0.000 1.155 59 Y HN -0.231 nan 8.280 nan 0.000 0.568 60 P HA -0.158 nan 4.420 nan 0.000 0.222 60 P C 0.920 178.252 177.300 0.052 0.000 1.142 60 P CA 2.023 65.127 63.100 0.006 0.000 0.788 60 P CB 0.082 31.756 31.700 -0.042 0.000 0.767 61 T N -3.923 110.682 114.554 0.085 0.000 3.176 61 T HA 0.319 4.669 4.350 0.001 0.000 0.263 61 T C 0.296 175.044 174.700 0.081 0.000 1.021 61 T CA -0.414 61.725 62.100 0.067 0.000 0.905 61 T CB -0.366 68.531 68.868 0.048 0.000 1.057 61 T HN -0.209 nan 8.240 nan 0.000 0.558 62 V N 1.877 121.867 119.914 0.125 0.000 2.495 62 V HA 0.572 4.692 4.120 0.001 0.000 0.298 62 V C -0.199 175.956 176.094 0.103 0.000 1.031 62 V CA -0.775 61.580 62.300 0.092 0.000 0.871 62 V CB 1.916 33.778 31.823 0.064 0.000 0.988 62 V HN 0.469 nan 8.190 nan 0.000 0.432 63 S N 5.688 121.426 115.700 0.063 0.000 2.525 63 S HA 0.755 5.225 4.470 0.001 0.000 0.290 63 S C -0.464 174.166 174.600 0.051 0.000 1.152 63 S CA -0.516 57.722 58.200 0.064 0.000 1.072 63 S CB 1.408 64.634 63.200 0.043 0.000 1.027 63 S HN 0.516 nan 8.310 nan 0.000 0.500 64 I N 2.013 122.622 120.570 0.064 0.000 2.569 64 I HA 0.586 4.756 4.170 0.001 0.000 0.296 64 I C -0.738 175.405 176.117 0.043 0.000 1.028 64 I CA -0.548 60.781 61.300 0.048 0.000 1.082 64 I CB 2.172 40.212 38.000 0.066 0.000 1.264 64 I HN 0.500 nan 8.210 nan 0.000 0.429 65 D N 2.410 122.827 120.400 0.027 0.000 2.615 65 D HA 0.815 5.456 4.640 0.001 0.000 0.267 65 D C -1.004 175.304 176.300 0.014 0.000 1.236 65 D CA -0.132 53.882 54.000 0.023 0.000 0.839 65 D CB 2.733 43.544 40.800 0.019 0.000 1.380 65 D HN 0.799 nan 8.370 nan 0.000 0.433 66 G N -0.530 108.276 108.800 0.011 0.000 2.523 66 G HA2 0.622 4.582 3.960 0.001 0.000 0.291 66 G HA3 0.622 4.582 3.960 0.001 0.000 0.291 66 G C -1.325 173.578 174.900 0.004 0.000 1.450 66 G CA 0.118 45.221 45.100 0.005 0.000 0.790 66 G HN 0.969 nan 8.290 nan 0.000 0.496 67 S N -1.294 114.406 115.700 0.001 0.000 2.714 67 S HA 0.597 5.067 4.470 0.001 0.000 0.280 67 S C -0.840 173.758 174.600 -0.002 0.000 1.200 67 S CA 0.274 58.474 58.200 0.000 0.000 0.900 67 S CB 1.634 64.835 63.200 0.002 0.000 1.235 67 S HN 0.968 nan 8.310 nan 0.000 0.512 68 D N -0.161 120.238 120.400 -0.001 0.000 2.440 68 D HA 0.288 4.928 4.640 0.001 0.000 0.216 68 D C -0.451 175.848 176.300 -0.001 0.000 1.150 68 D CA 0.082 54.081 54.000 -0.002 0.000 0.832 68 D CB -0.050 40.748 40.800 -0.003 0.000 0.992 68 D HN 0.446 nan 8.370 nan 0.000 0.502 69 D N 0.464 120.864 120.400 -0.000 0.000 2.391 69 D HA 0.301 4.941 4.640 0.001 0.000 0.245 69 D C -1.981 174.320 176.300 0.002 0.000 1.069 69 D CA -2.352 51.649 54.000 0.002 0.000 0.831 69 D CB 2.581 43.383 40.800 0.002 0.000 1.204 69 D HN -0.286 nan 8.370 nan 0.000 0.503 70 P HA -0.086 nan 4.420 nan 0.000 0.222 70 P C 0.921 178.226 177.300 0.007 0.000 1.147 70 P CA 0.598 63.702 63.100 0.007 0.000 0.790 70 P CB 0.344 32.051 31.700 0.012 0.000 0.780 71 E N -0.533 119.671 120.200 0.006 0.000 2.267 71 E HA -0.158 4.192 4.350 0.001 0.000 0.197 71 E C 1.793 178.395 176.600 0.003 0.000 0.998 71 E CA 0.650 57.053 56.400 0.006 0.000 0.830 71 E CB -0.600 29.103 29.700 0.005 0.000 0.751 71 E HN 0.348 nan 8.360 nan 0.000 0.491 72 I N 0.154 120.725 120.570 0.001 0.000 2.756 72 I HA -0.234 3.936 4.170 0.001 0.000 0.262 72 I C 1.367 177.480 176.117 -0.006 0.000 1.225 72 I CA 0.614 61.913 61.300 -0.002 0.000 1.472 72 I CB 0.119 38.118 38.000 -0.002 0.000 1.094 72 I HN 0.065 nan 8.210 nan 0.000 0.454 73 C N 0.380 119.676 119.300 -0.007 0.000 2.626 73 C HA 0.125 4.586 4.460 0.001 0.000 0.266 73 C C 1.416 176.399 174.990 -0.012 0.000 1.317 73 C CA -0.540 58.468 59.018 -0.016 0.000 1.716 73 C CB -1.908 25.823 27.740 -0.015 0.000 1.819 73 C HN 0.359 nan 8.230 nan 0.000 0.578 74 R N 2.247 122.745 120.500 -0.003 0.000 2.486 74 R HA -0.017 4.323 4.340 0.001 0.000 0.303 74 R C -0.030 176.268 176.300 -0.004 0.000 0.958 74 R CA 1.233 57.334 56.100 0.002 0.000 1.077 74 R CB -0.265 30.038 30.300 0.005 0.000 0.921 74 R HN 0.438 nan 8.270 nan 0.000 0.406 75 D N 0.898 121.297 120.400 -0.001 0.000 3.041 75 D HA -0.203 4.438 4.640 0.001 0.000 0.220 75 D C -0.488 175.800 176.300 -0.020 0.000 1.157 75 D CA 1.330 55.327 54.000 -0.005 0.000 0.876 75 D CB -1.478 39.321 40.800 -0.001 0.000 1.107 75 D HN 0.731 nan 8.370 nan 0.000 0.422 76 A N 0.415 123.213 122.820 -0.037 0.000 2.498 76 A HA 0.108 4.428 4.320 0.001 0.000 0.239 76 A C 1.369 178.912 177.584 -0.069 0.000 1.068 76 A CA 0.406 52.406 52.037 -0.062 0.000 0.766 76 A CB 0.497 19.438 19.000 -0.099 0.000 1.003 76 A HN 0.048 nan 8.150 nan 0.000 0.497 77 D N 0.452 120.817 120.400 -0.059 0.000 2.123 77 D HA -0.016 4.625 4.640 0.001 0.000 0.200 77 D C 0.541 176.793 176.300 -0.081 0.000 0.976 77 D CA 1.570 55.542 54.000 -0.047 0.000 0.831 77 D CB 0.128 40.913 40.800 -0.026 0.000 0.974 77 D HN 0.626 nan 8.370 nan 0.000 0.469 78 M N 0.442 119.973 119.600 -0.115 0.000 2.501 78 M HA 0.321 4.802 4.480 0.001 0.000 0.293 78 M C -2.051 174.103 176.300 -0.243 0.000 1.192 78 M CA -0.529 54.671 55.300 -0.167 0.000 0.886 78 M CB 3.087 35.627 32.600 -0.100 0.000 1.710 78 M HN -0.392 nan 8.290 nan 0.000 0.457 79 V N 4.365 124.047 119.914 -0.387 0.000 2.482 79 V HA 0.505 4.625 4.120 0.001 0.000 0.295 79 V C -0.947 174.968 176.094 -0.298 0.000 1.026 79 V CA -0.799 61.268 62.300 -0.389 0.000 0.856 79 V CB 1.644 33.092 31.823 -0.625 0.000 1.001 79 V HN 0.661 nan 8.190 nan 0.000 0.424 80 V N 6.300 126.104 119.914 -0.184 0.000 2.370 80 V HA 0.482 4.602 4.120 0.001 0.000 0.283 80 V C -0.071 175.963 176.094 -0.101 0.000 1.023 80 V CA -0.370 61.841 62.300 -0.148 0.000 0.857 80 V CB 1.604 33.351 31.823 -0.126 0.000 0.985 80 V HN 0.716 nan 8.190 nan 0.000 0.443 81 I N 4.832 125.350 120.570 -0.087 0.000 2.291 81 I HA 0.268 4.439 4.170 0.001 0.000 0.290 81 I C 1.195 177.272 176.117 -0.066 0.000 1.050 81 I CA 0.106 61.372 61.300 -0.057 0.000 1.245 81 I CB 1.468 39.449 38.000 -0.031 0.000 1.405 81 I HN 0.777 nan 8.210 nan 0.000 0.478 82 T N 1.928 116.448 114.554 -0.056 0.000 3.040 82 T HA 0.379 4.730 4.350 0.001 0.000 0.266 82 T C 0.690 175.362 174.700 -0.046 0.000 1.005 82 T CA -0.256 61.812 62.100 -0.054 0.000 0.906 82 T CB 0.258 69.096 68.868 -0.051 0.000 1.082 82 T HN 0.503 nan 8.240 nan 0.000 0.531 83 A N 0.540 123.334 122.820 -0.042 0.000 2.488 83 A HA 0.674 4.994 4.320 0.001 0.000 0.249 83 A C 0.748 178.307 177.584 -0.042 0.000 1.083 83 A CA 0.182 52.197 52.037 -0.038 0.000 0.768 83 A CB -0.331 18.649 19.000 -0.032 0.000 1.017 83 A HN 0.899 nan 8.150 nan 0.000 0.496 84 G N 1.962 110.738 108.800 -0.040 0.000 2.677 84 G HA2 0.665 4.625 3.960 0.001 0.000 0.291 84 G HA3 0.665 4.625 3.960 0.001 0.000 0.291 84 G C -3.141 171.736 174.900 -0.038 0.000 1.435 84 G CA -0.916 44.158 45.100 -0.042 0.000 0.826 84 G HN 0.633 nan 8.290 nan 0.000 0.491 85 P HA 0.247 nan 4.420 nan 0.000 0.268 85 P C -0.658 176.622 177.300 -0.033 0.000 1.205 85 P CA -0.311 62.769 63.100 -0.033 0.000 0.771 85 P CB 0.824 32.503 31.700 -0.034 0.000 0.858 86 R N 2.640 123.123 120.500 -0.028 0.000 2.267 86 R HA 0.209 4.550 4.340 0.001 0.000 0.319 86 R C 0.461 176.746 176.300 -0.026 0.000 1.067 86 R CA -0.174 55.908 56.100 -0.029 0.000 0.936 86 R CB 0.185 30.470 30.300 -0.024 0.000 1.006 86 R HN 0.562 nan 8.270 nan 0.000 0.452 87 Q N 2.496 122.277 119.800 -0.032 0.000 2.288 87 Q HA 0.240 4.580 4.340 0.001 0.000 0.254 87 Q C -0.159 175.826 176.000 -0.025 0.000 0.932 87 Q CA 0.095 55.880 55.803 -0.030 0.000 0.902 87 Q CB 1.453 30.164 28.738 -0.044 0.000 1.203 87 Q HN 0.322 nan 8.270 nan 0.000 0.415 88 K N 1.495 121.886 120.400 -0.015 0.000 2.208 88 K HA 0.558 4.878 4.320 0.001 0.000 0.240 88 K C -2.415 174.181 176.600 -0.005 0.000 1.088 88 K CA -1.774 54.507 56.287 -0.010 0.000 0.902 88 K CB 0.290 32.788 32.500 -0.004 0.000 1.355 88 K HN 0.422 nan 8.250 nan 0.000 0.526 89 P HA 0.082 nan 4.420 nan 0.000 0.276 89 P C -0.189 177.116 177.300 0.008 0.000 1.230 89 P CA -0.006 63.096 63.100 0.003 0.000 0.776 89 P CB 0.334 32.035 31.700 0.002 0.000 0.888 90 G N 2.613 111.420 108.800 0.012 0.000 2.196 90 G HA2 -0.276 3.685 3.960 0.001 0.000 0.261 90 G HA3 -0.276 3.685 3.960 0.001 0.000 0.261 90 G C -0.101 174.810 174.900 0.018 0.000 0.832 90 G CA 0.005 45.115 45.100 0.017 0.000 1.246 90 G HN 0.751 nan 8.290 nan 0.000 0.383 91 Q N 0.710 120.521 119.800 0.019 0.000 2.400 91 Q HA 0.443 4.783 4.340 0.001 0.000 0.255 91 Q C 1.058 177.076 176.000 0.030 0.000 1.008 91 Q CA -0.196 55.621 55.803 0.022 0.000 0.841 91 Q CB 0.776 29.522 28.738 0.014 0.000 1.220 91 Q HN 0.721 nan 8.270 nan 0.000 0.474 92 S N 2.314 118.036 115.700 0.036 0.000 2.614 92 S HA -0.061 4.410 4.470 0.001 0.000 0.251 92 S C 0.891 175.521 174.600 0.050 0.000 1.388 92 S CA -0.186 58.041 58.200 0.044 0.000 0.973 92 S CB 0.838 64.067 63.200 0.048 0.000 0.926 92 S HN 0.812 nan 8.310 nan 0.000 0.580 93 R N -0.855 119.681 120.500 0.059 0.000 2.173 93 R HA 0.180 4.521 4.340 0.001 0.000 0.208 93 R C 2.127 178.484 176.300 0.095 0.000 1.035 93 R CA 0.302 56.439 56.100 0.062 0.000 1.004 93 R CB -0.366 29.969 30.300 0.059 0.000 0.917 93 R HN 0.682 nan 8.270 nan 0.000 0.462 94 L N 1.298 122.597 121.223 0.126 0.000 2.275 94 L HA -0.085 4.255 4.340 0.001 0.000 0.215 94 L C 1.642 178.660 176.870 0.246 0.000 1.119 94 L CA 1.516 56.493 54.840 0.227 0.000 0.790 94 L CB 0.071 42.230 42.059 0.166 0.000 0.919 94 L HN 0.217 nan 8.230 nan 0.000 0.443 95 E N -0.724 119.557 120.200 0.135 0.000 2.122 95 E HA -0.186 4.165 4.350 0.001 0.000 0.190 95 E C 2.107 178.744 176.600 0.061 0.000 0.977 95 E CA 1.057 57.519 56.400 0.103 0.000 0.820 95 E CB -0.136 29.603 29.700 0.066 0.000 0.770 95 E HN 0.517 nan 8.360 nan 0.000 0.462 96 L N 1.079 122.324 121.223 0.037 0.000 2.044 96 L HA -0.128 4.212 4.340 0.001 0.000 0.205 96 L C 2.322 179.163 176.870 -0.049 0.000 1.075 96 L CA 0.882 55.719 54.840 -0.004 0.000 0.747 96 L CB -0.155 41.902 42.059 -0.003 0.000 0.903 96 L HN -0.071 nan 8.230 nan 0.000 0.435 97 V N 1.065 120.939 119.914 -0.066 0.000 2.317 97 V HA -0.304 3.817 4.120 0.001 0.000 0.251 97 V C 2.722 178.584 176.094 -0.387 0.000 1.065 97 V CA 2.046 64.202 62.300 -0.240 0.000 1.049 97 V CB -1.749 29.918 31.823 -0.259 0.000 0.651 97 V HN 0.714 nan 8.190 nan 0.000 0.450 98 G N -0.495 108.193 108.800 -0.186 0.000 2.480 98 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 98 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 98 G C 1.819 176.693 174.900 -0.042 0.000 1.200 98 G CA 1.280 46.357 45.100 -0.038 0.000 0.782 98 G HN 0.643 nan 8.290 nan 0.000 0.554 99 A N 0.030 122.838 122.820 -0.019 0.000 1.903 99 A HA -0.146 4.174 4.320 0.001 0.000 0.219 99 A C 2.529 180.083 177.584 -0.050 0.000 1.191 99 A CA 2.855 54.880 52.037 -0.020 0.000 0.638 99 A CB -1.199 17.791 19.000 -0.016 0.000 0.823 99 A HN 0.351 nan 8.150 nan 0.000 0.451 100 T N -0.706 113.795 114.554 -0.088 0.000 2.701 100 T HA -0.100 4.250 4.350 0.001 0.000 0.263 100 T C 1.873 176.495 174.700 -0.129 0.000 1.040 100 T CA 1.486 63.521 62.100 -0.109 0.000 1.147 100 T CB -0.458 68.336 68.868 -0.124 0.000 0.865 100 T HN 0.146 nan 8.240 nan 0.000 0.426 101 V N 2.090 121.892 119.914 -0.187 0.000 2.392 101 V HA -0.231 3.889 4.120 0.001 0.000 0.249 101 V C 2.210 178.275 176.094 -0.048 0.000 1.059 101 V CA 1.685 63.894 62.300 -0.152 0.000 1.051 101 V CB -0.782 30.932 31.823 -0.182 0.000 0.658 101 V HN 0.539 nan 8.190 nan 0.000 0.455 102 N N -0.103 118.582 118.700 -0.025 0.000 2.058 102 N HA -0.143 4.597 4.740 0.001 0.000 0.191 102 N C 1.838 177.342 175.510 -0.010 0.000 1.037 102 N CA 1.579 54.633 53.050 0.006 0.000 0.848 102 N CB -0.186 38.309 38.487 0.013 0.000 1.021 102 N HN 0.386 nan 8.380 nan 0.000 0.422 103 I N 1.145 121.699 120.570 -0.028 0.000 2.208 103 I HA -0.267 3.903 4.170 0.001 0.000 0.245 103 I C 1.888 177.984 176.117 -0.035 0.000 1.097 103 I CA 1.069 62.351 61.300 -0.029 0.000 1.363 103 I CB -0.378 37.601 38.000 -0.036 0.000 1.051 103 I HN 0.195 nan 8.210 nan 0.000 0.413 104 L N 0.408 121.598 121.223 -0.054 0.000 2.093 104 L HA -0.194 4.146 4.340 0.001 0.000 0.208 104 L C 2.531 179.374 176.870 -0.045 0.000 1.085 104 L CA 1.349 56.148 54.840 -0.067 0.000 0.755 104 L CB -0.660 41.331 42.059 -0.114 0.000 0.904 104 L HN 0.161 nan 8.230 nan 0.000 0.435 105 K N 0.245 120.633 120.400 -0.019 0.000 2.103 105 K HA -0.181 4.139 4.320 0.001 0.000 0.207 105 K C 2.208 178.810 176.600 0.003 0.000 1.048 105 K CA 1.472 57.767 56.287 0.012 0.000 0.930 105 K CB -0.193 32.334 32.500 0.045 0.000 0.716 105 K HN 0.332 nan 8.250 nan 0.000 0.444 106 A N 1.425 124.244 122.820 -0.003 0.000 1.930 106 A HA -0.071 4.250 4.320 0.001 0.000 0.215 106 A C 2.004 179.583 177.584 -0.007 0.000 1.176 106 A CA 1.114 53.150 52.037 -0.003 0.000 0.632 106 A CB -0.357 18.640 19.000 -0.004 0.000 0.819 106 A HN 0.422 nan 8.150 nan 0.000 0.445 107 I N -3.889 116.673 120.570 -0.014 0.000 3.265 107 I HA 0.004 4.175 4.170 0.001 0.000 0.282 107 I C 1.743 177.853 176.117 -0.012 0.000 1.207 107 I CA 0.752 62.047 61.300 -0.009 0.000 1.449 107 I CB -0.527 37.469 38.000 -0.007 0.000 1.121 107 I HN 0.057 nan 8.210 nan 0.000 0.442 108 M N 2.485 122.063 119.600 -0.036 0.000 2.065 108 M HA -0.039 4.441 4.480 0.001 0.000 0.259 108 M C -0.060 176.204 176.300 -0.059 0.000 1.071 108 M CA 1.921 57.180 55.300 -0.069 0.000 1.109 108 M CB -2.882 29.650 32.600 -0.114 0.000 1.313 108 M HN 0.194 nan 8.290 nan 0.000 0.408 109 P HA -0.177 nan 4.420 nan 0.000 0.215 109 P C 1.137 178.429 177.300 -0.013 0.000 1.163 109 P CA 1.598 64.681 63.100 -0.028 0.000 0.894 109 P CB -0.439 31.252 31.700 -0.015 0.000 0.791 110 N N -0.727 117.972 118.700 -0.002 0.000 2.309 110 N HA -0.088 4.653 4.740 0.001 0.000 0.182 110 N C 1.768 177.294 175.510 0.026 0.000 1.018 110 N CA 0.674 53.730 53.050 0.010 0.000 0.876 110 N CB -0.729 37.764 38.487 0.010 0.000 0.972 110 N HN 0.089 nan 8.380 nan 0.000 0.434 111 L N 0.715 121.961 121.223 0.037 0.000 2.044 111 L HA 0.000 4.341 4.340 0.001 0.000 0.205 111 L C 2.194 179.138 176.870 0.124 0.000 1.075 111 L CA 0.941 55.840 54.840 0.098 0.000 0.747 111 L CB -0.842 41.301 42.059 0.141 0.000 0.903 111 L HN -0.109 nan 8.230 nan 0.000 0.435 112 V N -0.401 119.538 119.914 0.042 0.000 2.594 112 V HA -0.299 3.821 4.120 0.001 0.000 0.253 112 V C 2.592 178.709 176.094 0.038 0.000 1.069 112 V CA 1.573 63.882 62.300 0.015 0.000 1.082 112 V CB -0.555 31.200 31.823 -0.113 0.000 0.680 112 V HN 0.473 nan 8.190 nan 0.000 0.469 113 K N -0.342 120.074 120.400 0.028 0.000 2.025 113 K HA -0.133 4.187 4.320 0.001 0.000 0.207 113 K C 2.016 178.636 176.600 0.032 0.000 1.049 113 K CA 1.605 57.906 56.287 0.023 0.000 0.933 113 K CB -0.065 32.444 32.500 0.015 0.000 0.714 113 K HN 0.332 nan 8.250 nan 0.000 0.438 114 V N 0.277 120.216 119.914 0.041 0.000 2.446 114 V HA 0.003 4.123 4.120 0.001 0.000 0.244 114 V C 0.842 176.963 176.094 0.045 0.000 1.039 114 V CA 1.402 63.724 62.300 0.037 0.000 1.045 114 V CB 0.425 32.268 31.823 0.033 0.000 0.681 114 V HN 0.405 nan 8.190 nan 0.000 0.459 115 A N 0.368 123.235 122.820 0.078 0.000 3.159 115 A HA 0.532 4.852 4.320 0.001 0.000 0.330 115 A C -1.553 176.130 177.584 0.165 0.000 1.032 115 A CA -0.857 51.228 52.037 0.081 0.000 0.841 115 A CB 0.411 19.429 19.000 0.031 0.000 1.093 115 A HN 0.300 nan 8.150 nan 0.000 0.478 116 P HA -0.097 nan 4.420 nan 0.000 0.222 116 P C 0.550 177.928 177.300 0.131 0.000 1.153 116 P CA 1.160 64.327 63.100 0.112 0.000 0.798 116 P CB 0.130 31.864 31.700 0.057 0.000 0.796 117 N N -0.677 118.085 118.700 0.103 0.000 2.236 117 N HA 0.215 4.956 4.740 0.001 0.000 0.196 117 N C 0.517 176.077 175.510 0.084 0.000 1.114 117 N CA -0.391 52.710 53.050 0.085 0.000 0.859 117 N CB 0.178 38.694 38.487 0.047 0.000 0.982 117 N HN 0.084 nan 8.380 nan 0.000 0.493 118 A N 0.980 123.848 122.820 0.081 0.000 2.386 118 A HA 0.268 4.589 4.320 0.001 0.000 0.248 118 A C 0.150 177.726 177.584 -0.013 0.000 1.082 118 A CA -0.213 51.791 52.037 -0.055 0.000 0.789 118 A CB 0.312 19.131 19.000 -0.302 0.000 1.025 118 A HN 0.066 nan 8.150 nan 0.000 0.490 119 I N 1.402 121.937 120.570 -0.058 0.000 2.471 119 I HA 0.119 4.289 4.170 0.001 0.000 0.286 119 I C -0.568 175.469 176.117 -0.133 0.000 1.079 119 I CA 0.228 61.559 61.300 0.051 0.000 1.398 119 I CB -0.374 37.690 38.000 0.105 0.000 1.403 119 I HN 0.470 nan 8.210 nan 0.000 0.530 120 Y N 6.137 126.421 120.300 -0.026 0.000 2.342 120 Y HA 0.496 5.046 4.550 0.001 0.000 0.334 120 Y C 0.440 176.104 175.900 -0.394 0.000 1.067 120 Y CA -0.402 57.611 58.100 -0.144 0.000 1.128 120 Y CB 1.624 40.016 38.460 -0.113 0.000 1.200 120 Y HN 0.437 nan 8.280 nan 0.000 0.464 121 M N 4.858 124.236 119.600 -0.369 0.000 2.263 121 M HA 0.459 4.939 4.480 0.001 0.000 0.295 121 M C -2.121 173.970 176.300 -0.348 0.000 1.028 121 M CA -0.802 54.089 55.300 -0.682 0.000 0.921 121 M CB 1.419 33.604 32.600 -0.693 0.000 1.601 121 M HN 0.611 nan 8.290 nan 0.000 0.440 122 L N 4.981 126.017 121.223 -0.311 0.000 2.334 122 L HA 0.491 4.832 4.340 0.001 0.000 0.275 122 L C 0.462 177.238 176.870 -0.157 0.000 1.036 122 L CA 0.173 54.907 54.840 -0.176 0.000 0.807 122 L CB 1.768 43.747 42.059 -0.133 0.000 1.231 122 L HN 0.763 nan 8.230 nan 0.000 0.438 123 I N -0.663 119.839 120.570 -0.113 0.000 4.456 123 I HA 0.062 4.232 4.170 0.001 0.000 0.329 123 I C 0.223 176.303 176.117 -0.061 0.000 1.313 123 I CA 0.172 61.418 61.300 -0.090 0.000 1.205 123 I CB 0.644 38.596 38.000 -0.080 0.000 1.179 123 I HN 0.588 nan 8.210 nan 0.000 0.419 124 T N 3.242 117.758 114.554 -0.062 0.000 2.822 124 T HA -0.094 4.257 4.350 0.001 0.000 0.288 124 T C 0.361 175.039 174.700 -0.035 0.000 0.991 124 T CA 0.381 62.450 62.100 -0.051 0.000 1.176 124 T CB -0.232 68.598 68.868 -0.063 0.000 0.951 124 T HN 0.269 nan 8.240 nan 0.000 0.526 125 N N 4.169 122.856 118.700 -0.021 0.000 2.497 125 N HA 0.116 4.857 4.740 0.001 0.000 0.268 125 N C -2.686 172.807 175.510 -0.027 0.000 1.171 125 N CA -1.585 51.464 53.050 -0.001 0.000 0.948 125 N CB 0.796 39.283 38.487 -0.000 0.000 1.069 125 N HN 0.211 nan 8.380 nan 0.000 0.460 126 P HA 0.069 nan 4.420 nan 0.000 0.293 126 P C 0.866 178.171 177.300 0.008 0.000 1.313 126 P CA -0.402 62.705 63.100 0.011 0.000 0.787 126 P CB 1.725 33.424 31.700 -0.002 0.000 0.910 127 V N 3.457 123.399 119.914 0.046 0.000 2.282 127 V HA -0.284 3.836 4.120 0.001 0.000 0.249 127 V C 1.501 177.595 176.094 0.000 0.000 1.057 127 V CA 2.285 64.591 62.300 0.010 0.000 1.032 127 V CB -0.601 31.221 31.823 -0.002 0.000 0.645 127 V HN 0.544 nan 8.190 nan 0.000 0.447 128 D N -0.333 120.081 120.400 0.024 0.000 2.117 128 D HA -0.144 4.496 4.640 0.001 0.000 0.197 128 D C 2.166 178.472 176.300 0.010 0.000 0.987 128 D CA 1.544 55.553 54.000 0.015 0.000 0.829 128 D CB -0.124 40.685 40.800 0.016 0.000 0.961 128 D HN 0.385 nan 8.370 nan 0.000 0.460 129 I N 1.630 122.194 120.570 -0.010 0.000 2.202 129 I HA -0.184 3.986 4.170 0.001 0.000 0.242 129 I C 2.687 178.772 176.117 -0.053 0.000 1.091 129 I CA 0.592 61.877 61.300 -0.026 0.000 1.368 129 I CB -1.246 36.720 38.000 -0.056 0.000 1.058 129 I HN -0.125 nan 8.210 nan 0.000 0.410 130 A N 0.687 123.463 122.820 -0.073 0.000 1.883 130 A HA -0.233 4.087 4.320 0.001 0.000 0.217 130 A C 2.435 179.956 177.584 -0.105 0.000 1.186 130 A CA 2.682 54.655 52.037 -0.106 0.000 0.624 130 A CB -1.187 17.760 19.000 -0.088 0.000 0.822 130 A HN 0.428 nan 8.150 nan 0.000 0.444 131 T N -1.395 113.123 114.554 -0.059 0.000 2.684 131 T HA -0.188 4.162 4.350 0.001 0.000 0.267 131 T C 1.858 176.523 174.700 -0.059 0.000 1.036 131 T CA 1.942 64.010 62.100 -0.054 0.000 1.148 131 T CB -0.474 68.391 68.868 -0.006 0.000 0.863 131 T HN 0.807 nan 8.240 nan 0.000 0.436 132 H N 0.634 119.635 119.070 -0.115 0.000 2.293 132 H HA -0.025 4.531 4.556 0.001 0.000 0.300 132 H C 2.102 177.295 175.328 -0.225 0.000 1.082 132 H CA 1.595 57.572 56.048 -0.117 0.000 1.308 132 H CB -0.539 29.179 29.762 -0.075 0.000 1.375 132 H HN 0.102 nan 8.280 nan 0.000 0.495 133 V N 0.677 120.392 119.914 -0.332 0.000 2.343 133 V HA -0.244 3.876 4.120 0.001 0.000 0.247 133 V C 2.700 178.482 176.094 -0.519 0.000 1.051 133 V CA 1.626 63.501 62.300 -0.709 0.000 1.036 133 V CB -1.149 30.248 31.823 -0.710 0.000 0.654 133 V HN 0.716 nan 8.190 nan 0.000 0.451 134 A N -0.927 121.701 122.820 -0.320 0.000 1.902 134 A HA -0.271 4.050 4.320 0.001 0.000 0.217 134 A C 2.248 179.690 177.584 -0.237 0.000 1.181 134 A CA 1.907 53.798 52.037 -0.243 0.000 0.623 134 A CB -0.531 18.358 19.000 -0.185 0.000 0.818 134 A HN 0.495 nan 8.150 nan 0.000 0.443 135 Q N -0.214 119.450 119.800 -0.227 0.000 2.079 135 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 135 Q C 1.742 177.634 176.000 -0.180 0.000 0.974 135 Q CA 1.493 57.182 55.803 -0.189 0.000 0.840 135 Q CB -0.194 28.452 28.738 -0.155 0.000 0.898 135 Q HN 0.484 nan 8.270 nan 0.000 0.430 136 K N 0.524 120.783 120.400 -0.235 0.000 2.057 136 K HA -0.105 4.215 4.320 0.001 0.000 0.206 136 K C 2.226 178.815 176.600 -0.019 0.000 1.050 136 K CA 0.421 56.640 56.287 -0.113 0.000 0.935 136 K CB -0.634 31.839 32.500 -0.044 0.000 0.715 136 K HN 0.157 nan 8.250 nan 0.000 0.439 137 L N 1.399 122.584 121.223 -0.063 0.000 2.042 137 L HA -0.194 4.146 4.340 0.001 0.000 0.210 137 L C 2.301 179.149 176.870 -0.037 0.000 1.076 137 L CA 2.319 57.159 54.840 0.001 0.000 0.749 137 L CB -0.834 41.186 42.059 -0.065 0.000 0.893 137 L HN 0.417 nan 8.230 nan 0.000 0.432 138 T N -5.059 109.437 114.554 -0.096 0.000 3.037 138 T HA 0.262 4.612 4.350 0.001 0.000 0.252 138 T C 1.447 176.097 174.700 -0.084 0.000 1.073 138 T CA 0.383 62.419 62.100 -0.107 0.000 1.091 138 T CB -0.015 68.736 68.868 -0.195 0.000 0.935 138 T HN 0.502 nan 8.240 nan 0.000 0.488 139 G N 1.341 110.097 108.800 -0.073 0.000 2.179 139 G HA2 -0.190 3.771 3.960 0.001 0.000 0.257 139 G HA3 -0.190 3.771 3.960 0.001 0.000 0.257 139 G C -0.168 174.699 174.900 -0.056 0.000 1.010 139 G CA 0.194 45.264 45.100 -0.050 0.000 0.736 139 G HN 0.620 nan 8.290 nan 0.000 0.513 140 L N 0.778 121.950 121.223 -0.085 0.000 2.397 140 L HA 0.505 4.845 4.340 0.001 0.000 0.271 140 L C -1.502 175.347 176.870 -0.035 0.000 1.148 140 L CA -1.975 52.822 54.840 -0.072 0.000 0.825 140 L CB 0.326 42.300 42.059 -0.142 0.000 1.117 140 L HN -0.079 nan 8.230 nan 0.000 0.456 141 P HA -0.012 nan 4.420 nan 0.000 0.264 141 P C -0.068 177.241 177.300 0.017 0.000 1.183 141 P CA 0.145 63.249 63.100 0.007 0.000 0.763 141 P CB 0.467 32.178 31.700 0.018 0.000 0.807 142 E N 2.013 122.222 120.200 0.015 0.000 2.331 142 E HA -0.202 4.148 4.350 0.001 0.000 0.199 142 E C 1.454 178.080 176.600 0.043 0.000 1.008 142 E CA 1.120 57.535 56.400 0.024 0.000 0.843 142 E CB -0.624 29.087 29.700 0.019 0.000 0.761 142 E HN 0.536 nan 8.360 nan 0.000 0.507 143 N N 0.093 118.816 118.700 0.038 0.000 2.422 143 N HA -0.131 4.609 4.740 0.001 0.000 0.181 143 N C 1.478 177.038 175.510 0.082 0.000 1.080 143 N CA 0.499 53.568 53.050 0.033 0.000 0.893 143 N CB 0.080 38.573 38.487 0.011 0.000 0.973 143 N HN 0.213 nan 8.380 nan 0.000 0.456 144 Q N 0.144 120.011 119.800 0.112 0.000 2.402 144 Q HA 0.312 4.653 4.340 0.001 0.000 0.206 144 Q C -0.009 176.149 176.000 0.264 0.000 0.919 144 Q CA 0.116 56.022 55.803 0.171 0.000 0.923 144 Q CB 0.670 29.485 28.738 0.129 0.000 1.048 144 Q HN 0.398 nan 8.270 nan 0.000 0.515 145 I N 0.189 120.903 120.570 0.239 0.000 2.647 145 I HA 0.430 4.601 4.170 0.001 0.000 0.295 145 I C -1.611 174.676 176.117 0.284 0.000 1.078 145 I CA -1.093 60.333 61.300 0.209 0.000 1.048 145 I CB 1.439 39.469 38.000 0.049 0.000 1.239 145 I HN 0.011 nan 8.210 nan 0.000 0.421 146 F N 4.575 124.533 119.950 0.013 0.000 2.773 146 F HA 0.876 5.403 4.527 0.001 0.000 0.314 146 F C -0.801 174.987 175.800 -0.021 0.000 1.160 146 F CA -0.770 57.221 58.000 -0.014 0.000 0.920 146 F CB 0.707 39.691 39.000 -0.025 0.000 1.323 146 F HN 0.488 nan 8.300 nan 0.000 0.457 147 G N -0.203 108.598 108.800 0.001 0.000 2.453 147 G HA2 0.471 4.431 3.960 0.001 0.000 0.323 147 G HA3 0.471 4.431 3.960 0.001 0.000 0.323 147 G C 0.210 175.109 174.900 -0.001 0.000 1.198 147 G CA -0.453 44.590 45.100 -0.095 0.000 0.959 147 G HN 1.222 nan 8.290 nan 0.000 0.482 148 S N 0.374 116.026 115.700 -0.079 0.000 2.419 148 S HA 0.068 4.538 4.470 0.001 0.000 0.235 148 S C 2.094 176.638 174.600 -0.093 0.000 1.019 148 S CA 1.180 59.346 58.200 -0.057 0.000 0.982 148 S CB -0.849 62.290 63.200 -0.103 0.000 0.789 148 S HN 2.293 nan 8.310 nan 0.000 0.490 149 G N 1.857 110.566 108.800 -0.150 0.000 2.652 149 G HA2 -0.417 3.544 3.960 0.001 0.000 0.318 149 G HA3 -0.417 3.544 3.960 0.001 0.000 0.318 149 G C 0.705 175.435 174.900 -0.283 0.000 1.295 149 G CA 1.759 46.750 45.100 -0.182 0.000 0.999 149 G HN 1.353 nan 8.290 nan 0.000 0.548 150 T N -1.412 113.084 114.554 -0.096 0.000 3.223 150 T HA 0.327 4.677 4.350 0.001 0.000 0.259 150 T C 1.418 176.118 174.700 -0.000 0.000 1.015 150 T CA 0.958 63.047 62.100 -0.018 0.000 0.908 150 T CB 0.294 69.193 68.868 0.052 0.000 1.054 150 T HN 0.606 nan 8.240 nan 0.000 0.567 151 N N 1.471 120.157 118.700 -0.023 0.000 2.018 151 N HA -0.119 4.621 4.740 0.001 0.000 0.196 151 N C 1.653 177.178 175.510 0.025 0.000 1.043 151 N CA 1.521 54.580 53.050 0.016 0.000 0.856 151 N CB -0.487 38.007 38.487 0.011 0.000 1.042 151 N HN 0.350 nan 8.380 nan 0.000 0.423 152 L N 0.970 122.197 121.223 0.006 0.000 1.989 152 L HA -0.170 4.171 4.340 0.001 0.000 0.211 152 L C 1.386 178.289 176.870 0.055 0.000 1.071 152 L CA 2.008 56.864 54.840 0.026 0.000 0.749 152 L CB -1.120 40.951 42.059 0.020 0.000 0.890 152 L HN 0.206 nan 8.230 nan 0.000 0.431 153 D N -0.858 119.593 120.400 0.084 0.000 2.144 153 D HA -0.137 4.504 4.640 0.001 0.000 0.199 153 D C 2.299 178.646 176.300 0.078 0.000 0.984 153 D CA 1.477 55.544 54.000 0.112 0.000 0.834 153 D CB -0.137 40.765 40.800 0.170 0.000 0.955 153 D HN 0.371 nan 8.370 nan 0.000 0.465 154 S N 0.394 116.128 115.700 0.056 0.000 2.368 154 S HA -0.154 4.316 4.470 0.001 0.000 0.225 154 S C 2.083 176.702 174.600 0.031 0.000 1.030 154 S CA 1.152 59.369 58.200 0.028 0.000 0.999 154 S CB -0.201 63.038 63.200 0.065 0.000 0.844 154 S HN 0.378 nan 8.310 nan 0.000 0.459 155 A N 1.745 124.594 122.820 0.047 0.000 1.902 155 A HA -0.103 4.217 4.320 0.001 0.000 0.217 155 A C 2.068 179.700 177.584 0.080 0.000 1.181 155 A CA 1.869 53.937 52.037 0.051 0.000 0.623 155 A CB -0.518 18.506 19.000 0.040 0.000 0.818 155 A HN 0.378 nan 8.150 nan 0.000 0.443 156 R N -0.358 120.188 120.500 0.076 0.000 2.092 156 R HA -0.036 4.304 4.340 0.001 0.000 0.231 156 R C 1.871 178.265 176.300 0.157 0.000 1.119 156 R CA 1.544 57.707 56.100 0.105 0.000 0.970 156 R CB -0.870 29.473 30.300 0.073 0.000 0.864 156 R HN 0.425 nan 8.270 nan 0.000 0.440 157 L N 0.702 121.995 121.223 0.117 0.000 2.012 157 L HA -0.135 4.205 4.340 0.001 0.000 0.210 157 L C 2.100 179.028 176.870 0.096 0.000 1.073 157 L CA 1.887 56.794 54.840 0.113 0.000 0.748 157 L CB -0.368 41.711 42.059 0.033 0.000 0.891 157 L HN 0.139 nan 8.230 nan 0.000 0.431 158 R N -1.437 119.095 120.500 0.053 0.000 2.091 158 R HA -0.210 4.131 4.340 0.001 0.000 0.238 158 R C 2.283 178.602 176.300 0.031 0.000 1.136 158 R CA 1.890 57.991 56.100 0.003 0.000 0.959 158 R CB -0.755 29.520 30.300 -0.042 0.000 0.856 158 R HN 0.423 nan 8.270 nan 0.000 0.437 159 F N 1.510 121.442 119.950 -0.030 0.000 2.146 159 F HA -0.114 4.413 4.527 0.001 0.000 0.298 159 F C 1.863 177.656 175.800 -0.012 0.000 1.096 159 F CA 1.295 59.281 58.000 -0.024 0.000 1.275 159 F CB -0.137 38.858 39.000 -0.009 0.000 1.008 159 F HN -0.105 nan 8.300 nan 0.000 0.480 160 L N -0.115 121.217 121.223 0.182 0.000 2.083 160 L HA -0.231 4.109 4.340 0.001 0.000 0.209 160 L C 2.462 179.308 176.870 -0.040 0.000 1.083 160 L CA 1.299 56.192 54.840 0.088 0.000 0.752 160 L CB -0.668 41.491 42.059 0.167 0.000 0.899 160 L HN 0.201 nan 8.230 nan 0.000 0.433 161 I N -0.186 120.360 120.570 -0.041 0.000 2.252 161 I HA -0.256 3.914 4.170 0.001 0.000 0.245 161 I C 2.817 178.814 176.117 -0.201 0.000 1.102 161 I CA 1.042 62.282 61.300 -0.100 0.000 1.385 161 I CB -0.433 37.524 38.000 -0.073 0.000 1.064 161 I HN 0.189 nan 8.210 nan 0.000 0.414 162 A N -0.013 122.652 122.820 -0.258 0.000 1.908 162 A HA -0.291 4.029 4.320 0.001 0.000 0.218 162 A C 2.332 179.737 177.584 -0.298 0.000 1.181 162 A CA 1.778 53.627 52.037 -0.313 0.000 0.627 162 A CB -0.667 18.118 19.000 -0.358 0.000 0.818 162 A HN 0.481 nan 8.150 nan 0.000 0.445 163 Q N -1.286 118.304 119.800 -0.350 0.000 2.046 163 Q HA -0.207 4.133 4.340 0.001 0.000 0.200 163 Q C 2.388 178.342 176.000 -0.076 0.000 0.975 163 Q CA 1.535 57.189 55.803 -0.248 0.000 0.836 163 Q CB -0.193 28.362 28.738 -0.304 0.000 0.896 163 Q HN 0.734 nan 8.270 nan 0.000 0.428 164 Q N -0.040 119.720 119.800 -0.066 0.000 2.079 164 Q HA -0.129 4.211 4.340 0.001 0.000 0.200 164 Q C 1.932 177.979 176.000 0.078 0.000 0.974 164 Q CA 2.120 57.936 55.803 0.021 0.000 0.840 164 Q CB -0.169 28.569 28.738 0.000 0.000 0.898 164 Q HN 0.542 nan 8.270 nan 0.000 0.430 165 T N -3.953 110.555 114.554 -0.076 0.000 3.014 165 T HA 0.181 4.532 4.350 0.001 0.000 0.263 165 T C 1.285 175.761 174.700 -0.374 0.000 1.078 165 T CA 1.115 63.115 62.100 -0.167 0.000 1.135 165 T CB 0.041 68.678 68.868 -0.385 0.000 0.895 165 T HN 0.463 nan 8.240 nan 0.000 0.480 166 G N 0.544 109.203 108.800 -0.234 0.000 2.132 166 G HA2 -0.156 3.804 3.960 0.001 0.000 0.228 166 G HA3 -0.156 3.804 3.960 0.001 0.000 0.228 166 G C -0.077 174.738 174.900 -0.142 0.000 1.000 166 G CA -0.060 44.934 45.100 -0.176 0.000 0.693 166 G HN 0.752 nan 8.290 nan 0.000 0.515 167 V N 0.652 120.458 119.914 -0.180 0.000 2.630 167 V HA 0.462 4.583 4.120 0.001 0.000 0.305 167 V C 0.920 176.914 176.094 -0.168 0.000 1.046 167 V CA -1.245 60.959 62.300 -0.161 0.000 0.934 167 V CB 1.823 33.502 31.823 -0.240 0.000 1.003 167 V HN 0.404 nan 8.190 nan 0.000 0.451 168 N N 1.503 120.130 118.700 -0.121 0.000 2.407 168 N HA -0.028 4.712 4.740 0.001 0.000 0.250 168 N C 1.065 176.484 175.510 -0.151 0.000 1.236 168 N CA 0.292 53.276 53.050 -0.109 0.000 0.879 168 N CB 1.647 40.096 38.487 -0.063 0.000 1.088 168 N HN 0.574 nan 8.380 nan 0.000 0.450 169 V N 4.570 124.404 119.914 -0.134 0.000 2.568 169 V HA -0.221 3.900 4.120 0.001 0.000 0.253 169 V C 1.983 177.992 176.094 -0.142 0.000 1.072 169 V CA 1.884 64.106 62.300 -0.130 0.000 1.084 169 V CB -0.260 31.551 31.823 -0.021 0.000 0.676 169 V HN 0.686 nan 8.190 nan 0.000 0.469 170 K N 0.263 120.604 120.400 -0.098 0.000 2.209 170 K HA -0.116 4.205 4.320 0.001 0.000 0.204 170 K C 1.436 177.931 176.600 -0.176 0.000 1.048 170 K CA 1.904 58.143 56.287 -0.081 0.000 0.940 170 K CB -0.224 32.265 32.500 -0.019 0.000 0.729 170 K HN 0.606 nan 8.250 nan 0.000 0.451 171 N N -0.347 118.208 118.700 -0.243 0.000 2.270 171 N HA 0.035 4.775 4.740 0.001 0.000 0.198 171 N C -1.175 173.982 175.510 -0.589 0.000 1.117 171 N CA -0.119 52.742 53.050 -0.316 0.000 0.845 171 N CB 0.957 39.359 38.487 -0.141 0.000 0.980 171 N HN -0.161 nan 8.380 nan 0.000 0.486 172 V N 2.028 121.554 119.914 -0.646 0.000 2.347 172 V HA 0.202 4.322 4.120 0.001 0.000 0.280 172 V C -0.665 175.047 176.094 -0.636 0.000 1.021 172 V CA -0.668 61.315 62.300 -0.528 0.000 0.847 172 V CB 0.737 32.359 31.823 -0.334 0.000 0.990 172 V HN 0.287 nan 8.190 nan 0.000 0.444 173 H N 4.074 123.050 119.070 -0.157 0.000 2.638 173 H HA 0.820 5.376 4.556 0.001 0.000 0.317 173 H C -0.128 175.055 175.328 -0.242 0.000 1.006 173 H CA -0.288 55.628 56.048 -0.221 0.000 1.222 173 H CB 1.964 31.626 29.762 -0.166 0.000 1.419 173 H HN 0.777 nan 8.280 nan 0.000 0.489 174 A N 3.511 126.161 122.820 -0.283 0.000 2.532 174 A HA 0.529 4.850 4.320 0.001 0.000 0.296 174 A C -2.038 175.302 177.584 -0.407 0.000 1.058 174 A CA -0.693 51.183 52.037 -0.268 0.000 0.729 174 A CB 1.150 20.072 19.000 -0.131 0.000 1.285 174 A HN 0.437 nan 8.150 nan 0.000 0.396 175 Y N 1.065 121.310 120.300 -0.093 0.000 2.468 175 Y HA 0.692 5.242 4.550 0.001 0.000 0.342 175 Y C 0.261 176.041 175.900 -0.201 0.000 1.021 175 Y CA -0.974 57.062 58.100 -0.108 0.000 1.079 175 Y CB 1.810 40.230 38.460 -0.067 0.000 1.226 175 Y HN 0.573 nan 8.280 nan 0.000 0.460 176 I N 2.634 123.201 120.570 -0.006 0.000 2.377 176 I HA 0.719 4.889 4.170 0.001 0.000 0.293 176 I C -0.084 176.004 176.117 -0.048 0.000 0.987 176 I CA -0.659 60.569 61.300 -0.119 0.000 1.185 176 I CB 1.338 39.268 38.000 -0.116 0.000 1.341 176 I HN 0.717 nan 8.210 nan 0.000 0.455 177 A N 4.107 126.886 122.820 -0.068 0.000 2.387 177 A HA 0.999 5.320 4.320 0.001 0.000 0.298 177 A C 0.118 177.679 177.584 -0.037 0.000 1.165 177 A CA -0.037 51.959 52.037 -0.067 0.000 0.814 177 A CB 1.372 20.327 19.000 -0.075 0.000 1.357 177 A HN 1.072 nan 8.150 nan 0.000 0.443 178 G N -0.574 108.194 108.800 -0.053 0.000 2.482 178 G HA2 -0.027 3.933 3.960 0.001 0.000 0.214 178 G HA3 -0.027 3.933 3.960 0.001 0.000 0.214 178 G C -0.183 174.723 174.900 0.010 0.000 1.271 178 G CA 0.095 45.186 45.100 -0.015 0.000 0.944 178 G HN 1.091 nan 8.290 nan 0.000 0.568 179 E N 0.340 120.558 120.200 0.030 0.000 2.289 179 E HA 0.282 4.632 4.350 0.001 0.000 0.278 179 E C 0.500 177.156 176.600 0.093 0.000 1.032 179 E CA -0.478 55.953 56.400 0.051 0.000 0.854 179 E CB 0.194 29.913 29.700 0.032 0.000 1.046 179 E HN 0.588 nan 8.360 nan 0.000 0.409 180 H N 3.666 122.741 119.070 0.008 0.000 3.107 180 H HA 0.197 4.754 4.556 0.001 0.000 0.301 180 H C 0.294 175.641 175.328 0.031 0.000 0.981 180 H CA 1.107 57.167 56.048 0.020 0.000 1.443 180 H CB 0.241 30.010 29.762 0.012 0.000 1.479 180 H HN 0.816 nan 8.280 nan 0.000 0.564 181 G N 4.427 113.090 108.800 -0.228 0.000 2.280 181 G HA2 -0.227 3.733 3.960 0.001 0.000 0.277 181 G HA3 -0.227 3.733 3.960 0.001 0.000 0.277 181 G C 0.305 175.160 174.900 -0.074 0.000 1.288 181 G CA -0.001 44.978 45.100 -0.202 0.000 1.075 181 G HN 0.566 nan 8.290 nan 0.000 0.480 182 D N 0.251 120.610 120.400 -0.067 0.000 2.221 182 D HA -0.035 4.606 4.640 0.001 0.000 0.204 182 D C 2.179 178.455 176.300 -0.040 0.000 0.982 182 D CA 1.721 55.675 54.000 -0.078 0.000 0.857 182 D CB -0.056 40.683 40.800 -0.102 0.000 0.934 182 D HN 0.228 nan 8.370 nan 0.000 0.475 183 S N 0.235 115.931 115.700 -0.007 0.000 2.634 183 S HA 0.034 4.505 4.470 0.001 0.000 0.221 183 S C 0.446 175.079 174.600 0.055 0.000 0.952 183 S CA -0.237 57.977 58.200 0.023 0.000 0.930 183 S CB 0.395 63.606 63.200 0.018 0.000 0.780 183 S HN 0.224 nan 8.310 nan 0.000 0.498 184 E N 1.501 121.750 120.200 0.081 0.000 2.442 184 E HA 0.081 4.431 4.350 0.001 0.000 0.262 184 E C -0.803 175.875 176.600 0.131 0.000 1.004 184 E CA 0.178 56.650 56.400 0.121 0.000 0.928 184 E CB 0.634 30.461 29.700 0.211 0.000 0.937 184 E HN 0.005 nan 8.360 nan 0.000 0.446 185 V N 5.861 125.791 119.914 0.027 0.000 2.313 185 V HA 0.244 4.364 4.120 0.001 0.000 0.278 185 V C -2.279 173.686 176.094 -0.215 0.000 1.017 185 V CA -2.097 60.177 62.300 -0.043 0.000 0.823 185 V CB 1.047 32.864 31.823 -0.011 0.000 1.010 185 V HN 0.589 nan 8.190 nan 0.000 0.443 186 P HA 0.238 nan 4.420 nan 0.000 0.276 186 P C -0.158 176.746 177.300 -0.661 0.000 1.230 186 P CA -0.128 62.454 63.100 -0.864 0.000 0.776 186 P CB 0.626 31.311 31.700 -1.692 0.000 0.888 187 L N 3.386 124.356 121.223 -0.421 0.000 2.648 187 L HA 0.202 4.542 4.340 0.001 0.000 0.238 187 L C 0.899 177.743 176.870 -0.043 0.000 1.316 187 L CA -0.151 54.605 54.840 -0.140 0.000 1.241 187 L CB -0.550 41.509 42.059 0.001 0.000 1.499 187 L HN 0.553 nan 8.230 nan 0.000 0.411 188 W N 0.136 121.439 121.300 0.005 0.000 2.338 188 W HA -0.186 4.474 4.660 0.000 0.000 0.304 188 W C 2.166 178.693 176.519 0.014 0.000 1.212 188 W CA 0.166 57.511 57.345 -0.001 0.000 1.264 188 W CB 0.176 29.634 29.460 -0.002 0.000 1.142 188 W HN 0.404 nan 8.180 nan 0.000 0.512 189 E N -0.071 120.285 120.200 0.259 0.000 2.160 189 E HA -0.172 4.179 4.350 0.001 0.000 0.195 189 E C 1.938 178.616 176.600 0.131 0.000 0.991 189 E CA 1.787 58.283 56.400 0.160 0.000 0.810 189 E CB -0.729 29.038 29.700 0.110 0.000 0.742 189 E HN 0.318 nan 8.360 nan 0.000 0.466 190 S N -0.711 115.066 115.700 0.128 0.000 2.582 190 S HA 0.481 4.951 4.470 0.001 0.000 0.234 190 S C 0.539 175.206 174.600 0.111 0.000 0.961 190 S CA -0.241 58.026 58.200 0.112 0.000 0.953 190 S CB 0.431 63.699 63.200 0.113 0.000 0.800 190 S HN 0.174 nan 8.310 nan 0.000 0.471 191 A N 1.969 124.868 122.820 0.132 0.000 2.327 191 A HA 0.712 5.032 4.320 0.001 0.000 0.283 191 A C 0.479 178.123 177.584 0.100 0.000 1.127 191 A CA -0.318 51.787 52.037 0.114 0.000 0.810 191 A CB 0.583 19.700 19.000 0.195 0.000 1.066 191 A HN 0.619 nan 8.150 nan 0.000 0.492 192 T N -1.221 113.381 114.554 0.079 0.000 2.883 192 T HA 0.717 5.068 4.350 0.001 0.000 0.296 192 T C -0.661 174.032 174.700 -0.012 0.000 1.117 192 T CA -0.512 61.631 62.100 0.070 0.000 1.006 192 T CB 1.107 70.042 68.868 0.112 0.000 1.191 192 T HN 0.444 nan 8.240 nan 0.000 0.508 193 I N 1.448 121.983 120.570 -0.058 0.000 2.466 193 I HA 0.504 4.675 4.170 0.001 0.000 0.279 193 I C 1.044 177.127 176.117 -0.056 0.000 1.033 193 I CA -0.683 60.469 61.300 -0.247 0.000 1.123 193 I CB 1.078 38.654 38.000 -0.707 0.000 1.237 193 I HN 1.194 nan 8.210 nan 0.000 0.460 194 G N 4.301 113.101 108.800 -0.000 0.000 2.395 194 G HA2 -0.126 3.834 3.960 0.001 0.000 0.300 194 G HA3 -0.126 3.834 3.960 0.001 0.000 0.300 194 G C 1.046 176.022 174.900 0.128 0.000 0.998 194 G CA 0.747 45.900 45.100 0.088 0.000 1.046 194 G HN 1.388 nan 8.290 nan 0.000 0.513 195 G N -3.004 105.875 108.800 0.131 0.000 2.253 195 G HA2 -0.121 3.840 3.960 0.001 0.000 0.251 195 G HA3 -0.121 3.840 3.960 0.001 0.000 0.251 195 G C 0.565 175.536 174.900 0.118 0.000 0.998 195 G CA 0.490 45.655 45.100 0.108 0.000 0.621 195 G HN 1.714 nan 8.290 nan 0.000 0.524 196 V N 3.200 123.214 119.914 0.165 0.000 2.488 196 V HA 0.417 4.538 4.120 0.001 0.000 0.277 196 V C -1.493 174.703 176.094 0.170 0.000 1.046 196 V CA -1.375 61.044 62.300 0.199 0.000 0.986 196 V CB 1.181 33.225 31.823 0.367 0.000 0.989 196 V HN 0.163 nan 8.190 nan 0.000 0.475 197 P HA 0.061 nan 4.420 nan 0.000 0.264 197 P C 0.872 178.250 177.300 0.130 0.000 1.183 197 P CA 0.152 63.318 63.100 0.111 0.000 0.763 197 P CB 0.504 32.257 31.700 0.089 0.000 0.807 198 M N 2.985 122.646 119.600 0.102 0.000 2.195 198 M HA -0.215 4.265 4.480 0.001 0.000 0.260 198 M C 1.562 177.911 176.300 0.081 0.000 1.066 198 M CA 2.392 57.736 55.300 0.074 0.000 1.089 198 M CB -0.287 32.348 32.600 0.058 0.000 1.377 198 M HN 0.414 nan 8.290 nan 0.000 0.411 199 S N -1.492 114.246 115.700 0.064 0.000 2.562 199 S HA -0.021 4.450 4.470 0.001 0.000 0.221 199 S C 0.705 175.342 174.600 0.063 0.000 0.975 199 S CA 0.561 58.783 58.200 0.036 0.000 0.918 199 S CB -0.153 63.051 63.200 0.008 0.000 0.772 199 S HN 0.442 nan 8.310 nan 0.000 0.531 200 D N 0.302 120.762 120.400 0.099 0.000 2.402 200 D HA 0.110 4.750 4.640 0.001 0.000 0.216 200 D C -0.173 176.190 176.300 0.104 0.000 1.128 200 D CA -0.365 53.680 54.000 0.075 0.000 0.833 200 D CB -0.194 40.638 40.800 0.054 0.000 0.971 200 D HN 0.558 nan 8.370 nan 0.000 0.503 201 W N 2.492 123.773 121.300 -0.032 0.000 2.322 201 W HA 0.043 4.703 4.660 0.000 0.000 0.328 201 W C -0.659 175.837 176.519 -0.038 0.000 1.395 201 W CA 0.480 57.802 57.345 -0.038 0.000 1.267 201 W CB 0.595 30.026 29.460 -0.050 0.000 1.259 201 W HN -0.228 nan 8.180 nan 0.000 0.560 202 T N 9.175 123.197 114.554 -0.886 0.000 2.767 202 T HA 0.244 4.594 4.350 0.001 0.000 0.284 202 T C -2.060 172.049 174.700 -0.985 0.000 0.973 202 T CA -1.018 60.667 62.100 -0.691 0.000 0.996 202 T CB 1.420 69.996 68.868 -0.487 0.000 0.927 202 T HN 0.274 nan 8.240 nan 0.000 0.456 203 P HA 0.253 nan 4.420 nan 0.000 0.275 203 P C -0.389 176.827 177.300 -0.140 0.000 1.228 203 P CA -0.494 62.510 63.100 -0.160 0.000 0.786 203 P CB 0.838 32.568 31.700 0.049 0.000 0.927 204 L N 3.744 124.947 121.223 -0.033 0.000 2.453 204 L HA 0.281 4.621 4.340 0.001 0.000 0.261 204 L C -1.862 175.091 176.870 0.139 0.000 1.179 204 L CA -2.175 52.667 54.840 0.003 0.000 0.813 204 L CB -0.608 41.442 42.059 -0.015 0.000 1.110 204 L HN 0.225 nan 8.230 nan 0.000 0.466 205 P HA 0.032 nan 4.420 nan 0.000 0.262 205 P C 0.648 178.042 177.300 0.156 0.000 1.182 205 P CA 0.719 63.873 63.100 0.091 0.000 0.761 205 P CB 0.577 32.306 31.700 0.048 0.000 0.795 206 G N 1.017 109.855 108.800 0.064 0.000 2.159 206 G HA2 -0.185 3.776 3.960 0.001 0.000 0.256 206 G HA3 -0.185 3.776 3.960 0.001 0.000 0.256 206 G C 0.010 174.801 174.900 -0.181 0.000 0.977 206 G CA -0.307 44.764 45.100 -0.048 0.000 0.652 206 G HN 0.703 nan 8.290 nan 0.000 0.531 207 H N 0.556 119.639 119.070 0.021 0.000 2.572 207 H HA 0.340 4.896 4.556 0.001 0.000 0.359 207 H C -0.579 174.769 175.328 0.033 0.000 1.134 207 H CA -0.766 55.304 56.048 0.037 0.000 1.187 207 H CB 1.595 31.401 29.762 0.074 0.000 1.597 207 H HN 0.233 nan 8.280 nan 0.000 0.524 208 D N 2.829 123.306 120.400 0.129 0.000 2.358 208 D HA 0.156 4.797 4.640 0.001 0.000 0.244 208 D C -2.139 174.228 176.300 0.110 0.000 1.163 208 D CA -1.237 52.813 54.000 0.084 0.000 0.945 208 D CB 0.836 41.666 40.800 0.051 0.000 1.152 208 D HN 0.222 nan 8.370 nan 0.000 0.451 209 P HA 0.102 nan 4.420 nan 0.000 0.271 209 P C -0.216 177.127 177.300 0.072 0.000 1.218 209 P CA -0.474 62.672 63.100 0.076 0.000 0.780 209 P CB 0.510 32.230 31.700 0.033 0.000 0.901 210 L N 3.629 124.914 121.223 0.102 0.000 2.512 210 L HA 0.249 4.590 4.340 0.001 0.000 0.247 210 L C -0.093 176.763 176.870 -0.023 0.000 1.204 210 L CA -0.325 54.534 54.840 0.032 0.000 1.153 210 L CB -1.360 40.726 42.059 0.046 0.000 1.415 210 L HN 0.261 nan 8.230 nan 0.000 0.406 211 D N 1.311 121.687 120.400 -0.040 0.000 2.478 211 D HA 0.312 4.953 4.640 0.001 0.000 0.269 211 D C 1.252 177.469 176.300 -0.138 0.000 1.232 211 D CA 0.027 53.986 54.000 -0.070 0.000 1.059 211 D CB 0.592 41.369 40.800 -0.038 0.000 1.104 211 D HN 0.197 nan 8.370 nan 0.000 0.566 212 A N -0.290 122.448 122.820 -0.137 0.000 1.933 212 A HA -0.196 4.125 4.320 0.001 0.000 0.218 212 A C 1.655 179.157 177.584 -0.135 0.000 1.175 212 A CA 1.867 53.794 52.037 -0.182 0.000 0.628 212 A CB -0.858 18.069 19.000 -0.123 0.000 0.814 212 A HN 0.560 nan 8.150 nan 0.000 0.444 213 D N -0.412 119.943 120.400 -0.075 0.000 2.097 213 D HA -0.133 4.507 4.640 0.001 0.000 0.195 213 D C 1.970 178.250 176.300 -0.034 0.000 0.989 213 D CA 1.574 55.552 54.000 -0.037 0.000 0.827 213 D CB -0.195 40.593 40.800 -0.020 0.000 0.966 213 D HN 0.278 nan 8.370 nan 0.000 0.456 214 K N 1.165 121.536 120.400 -0.050 0.000 2.032 214 K HA -0.048 4.272 4.320 0.001 0.000 0.209 214 K C 1.986 178.554 176.600 -0.054 0.000 1.048 214 K CA 1.200 57.465 56.287 -0.036 0.000 0.927 214 K CB -0.173 32.307 32.500 -0.033 0.000 0.712 214 K HN 0.037 nan 8.250 nan 0.000 0.441 215 R N 0.206 120.606 120.500 -0.167 0.000 2.081 215 R HA -0.093 4.247 4.340 0.001 0.000 0.235 215 R C 2.080 178.391 176.300 0.019 0.000 1.131 215 R CA 1.306 57.236 56.100 -0.283 0.000 0.960 215 R CB -0.232 29.499 30.300 -0.948 0.000 0.856 215 R HN 0.185 nan 8.270 nan 0.000 0.436 216 E N 0.724 120.949 120.200 0.040 0.000 2.106 216 E HA -0.187 4.164 4.350 0.001 0.000 0.192 216 E C 1.764 178.472 176.600 0.180 0.000 0.984 216 E CA 0.960 57.478 56.400 0.196 0.000 0.806 216 E CB -0.080 29.689 29.700 0.116 0.000 0.750 216 E HN 0.402 nan 8.360 nan 0.000 0.458 217 E N 0.300 120.561 120.200 0.101 0.000 2.110 217 E HA -0.159 4.191 4.350 0.001 0.000 0.193 217 E C 2.166 178.834 176.600 0.113 0.000 0.988 217 E CA 0.803 57.252 56.400 0.082 0.000 0.804 217 E CB -0.069 29.660 29.700 0.048 0.000 0.745 217 E HN 0.201 nan 8.360 nan 0.000 0.458 218 I N 0.254 120.912 120.570 0.147 0.000 2.202 218 I HA -0.279 3.892 4.170 0.001 0.000 0.242 218 I C 2.639 178.909 176.117 0.255 0.000 1.091 218 I CA 1.418 62.825 61.300 0.178 0.000 1.368 218 I CB -0.508 37.598 38.000 0.176 0.000 1.058 218 I HN 0.301 nan 8.210 nan 0.000 0.410 219 H N 0.310 119.503 119.070 0.205 0.000 2.353 219 H HA -0.290 4.266 4.556 0.001 0.000 0.298 219 H C 2.280 177.674 175.328 0.110 0.000 1.103 219 H CA 1.733 57.889 56.048 0.179 0.000 1.293 219 H CB 0.272 30.181 29.762 0.244 0.000 1.372 219 H HN 0.226 nan 8.280 nan 0.000 0.501 220 Q N 0.828 120.654 119.800 0.043 0.000 2.167 220 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 220 Q C 2.043 178.037 176.000 -0.009 0.000 0.970 220 Q CA 1.417 57.188 55.803 -0.053 0.000 0.855 220 Q CB 0.024 28.754 28.738 -0.014 0.000 0.911 220 Q HN 0.555 nan 8.270 nan 0.000 0.438 221 E N -1.239 118.993 120.200 0.053 0.000 2.106 221 E HA -0.141 4.209 4.350 0.001 0.000 0.192 221 E C 1.809 178.450 176.600 0.068 0.000 0.984 221 E CA 1.238 57.676 56.400 0.063 0.000 0.806 221 E CB 0.149 29.902 29.700 0.089 0.000 0.750 221 E HN 0.204 nan 8.360 nan 0.000 0.458 222 V N 1.176 121.145 119.914 0.093 0.000 2.244 222 V HA -0.274 3.846 4.120 0.001 0.000 0.244 222 V C 2.161 178.288 176.094 0.055 0.000 1.042 222 V CA 1.857 64.223 62.300 0.109 0.000 1.006 222 V CB -0.373 31.574 31.823 0.207 0.000 0.641 222 V HN 0.158 nan 8.190 nan 0.000 0.446 223 K N 0.326 120.702 120.400 -0.040 0.000 2.044 223 K HA -0.231 4.089 4.320 0.001 0.000 0.210 223 K C 1.945 178.546 176.600 0.002 0.000 1.049 223 K CA 2.318 58.561 56.287 -0.074 0.000 0.927 223 K CB -0.417 31.954 32.500 -0.216 0.000 0.713 223 K HN 0.575 nan 8.250 nan 0.000 0.443 224 N N -0.024 118.672 118.700 -0.006 0.000 2.069 224 N HA -0.210 4.530 4.740 0.001 0.000 0.191 224 N C 1.851 177.421 175.510 0.100 0.000 1.031 224 N CA 1.040 54.111 53.050 0.035 0.000 0.852 224 N CB -0.175 38.322 38.487 0.017 0.000 1.018 224 N HN 0.216 nan 8.380 nan 0.000 0.423 225 A N 1.220 124.085 122.820 0.075 0.000 1.898 225 A HA 0.023 4.344 4.320 0.001 0.000 0.216 225 A C 2.363 179.992 177.584 0.075 0.000 1.181 225 A CA 1.572 53.653 52.037 0.073 0.000 0.620 225 A CB -0.918 18.119 19.000 0.061 0.000 0.819 225 A HN 0.343 nan 8.150 nan 0.000 0.442 226 A N -1.157 121.712 122.820 0.081 0.000 1.873 226 A HA -0.216 4.104 4.320 0.001 0.000 0.218 226 A C 2.176 179.791 177.584 0.051 0.000 1.193 226 A CA 1.907 53.987 52.037 0.073 0.000 0.629 226 A CB -1.011 18.035 19.000 0.076 0.000 0.826 226 A HN 0.792 nan 8.150 nan 0.000 0.447 227 Y N 0.630 120.907 120.300 -0.039 0.000 2.165 227 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 227 Y C 2.237 178.119 175.900 -0.029 0.000 1.155 227 Y CA 2.326 60.397 58.100 -0.048 0.000 1.164 227 Y CB -0.166 38.262 38.460 -0.053 0.000 0.978 227 Y HN 0.253 nan 8.280 nan 0.000 0.513 228 K N -0.148 120.265 120.400 0.021 0.000 2.283 228 K HA -0.093 4.227 4.320 0.001 0.000 0.202 228 K C 1.904 178.439 176.600 -0.109 0.000 1.048 228 K CA 1.450 57.702 56.287 -0.057 0.000 0.948 228 K CB -0.121 32.404 32.500 0.042 0.000 0.742 228 K HN 0.429 nan 8.250 nan 0.000 0.458 229 I N 0.532 121.055 120.570 -0.079 0.000 2.480 229 I HA -0.168 4.002 4.170 0.001 0.000 0.251 229 I C 2.001 178.057 176.117 -0.102 0.000 1.124 229 I CA 0.841 62.100 61.300 -0.068 0.000 1.444 229 I CB 0.007 37.994 38.000 -0.022 0.000 1.098 229 I HN 0.065 nan 8.210 nan 0.000 0.428 230 I N 0.689 121.174 120.570 -0.140 0.000 2.500 230 I HA -0.150 4.021 4.170 0.001 0.000 0.252 230 I C 0.759 176.756 176.117 -0.199 0.000 1.142 230 I CA 0.979 62.194 61.300 -0.141 0.000 1.451 230 I CB -0.278 37.647 38.000 -0.125 0.000 1.093 230 I HN 0.259 nan 8.210 nan 0.000 0.430 231 N N 1.660 120.171 118.700 -0.315 0.000 2.453 231 N HA 0.212 4.953 4.740 0.001 0.000 0.270 231 N C 0.202 175.590 175.510 -0.203 0.000 1.195 231 N CA 0.112 52.975 53.050 -0.311 0.000 0.902 231 N CB 1.056 39.208 38.487 -0.558 0.000 1.186 231 N HN 0.200 nan 8.380 nan 0.000 0.510 232 G N -0.269 108.444 108.800 -0.144 0.000 2.568 232 G HA2 0.242 4.202 3.960 0.001 0.000 0.313 232 G HA3 0.242 4.202 3.960 0.001 0.000 0.313 232 G C 0.589 175.443 174.900 -0.076 0.000 1.227 232 G CA -0.461 44.581 45.100 -0.096 0.000 0.979 232 G HN -0.060 nan 8.290 nan 0.000 0.486 233 K N 0.017 120.382 120.400 -0.058 0.000 2.520 233 K HA 0.042 4.362 4.320 0.001 0.000 0.197 233 K C 1.571 178.136 176.600 -0.058 0.000 1.043 233 K CA 0.685 56.941 56.287 -0.051 0.000 0.944 233 K CB -0.166 32.311 32.500 -0.039 0.000 0.770 233 K HN 0.822 nan 8.250 nan 0.000 0.480 234 G N 0.917 109.676 108.800 -0.067 0.000 2.142 234 G HA2 -0.275 3.686 3.960 0.001 0.000 0.255 234 G HA3 -0.275 3.686 3.960 0.001 0.000 0.255 234 G C 0.754 175.601 174.900 -0.089 0.000 0.803 234 G CA 0.428 45.480 45.100 -0.081 0.000 1.195 234 G HN 0.386 nan 8.290 nan 0.000 0.366 235 A N 1.262 124.028 122.820 -0.089 0.000 1.930 235 A HA 0.442 4.762 4.320 0.001 0.000 0.215 235 A C 1.771 179.262 177.584 -0.155 0.000 1.176 235 A CA 2.016 53.996 52.037 -0.095 0.000 0.632 235 A CB 0.082 19.043 19.000 -0.066 0.000 0.819 235 A HN 1.741 nan 8.150 nan 0.000 0.445 236 T N -3.509 110.916 114.554 -0.214 0.000 2.907 236 T HA 0.618 4.969 4.350 0.001 0.000 0.292 236 T C -0.763 173.714 174.700 -0.371 0.000 1.043 236 T CA -0.745 61.091 62.100 -0.439 0.000 1.003 236 T CB 1.490 69.990 68.868 -0.614 0.000 1.084 236 T HN 0.155 nan 8.240 nan 0.000 0.483 237 N N 0.554 118.981 118.700 -0.455 0.000 2.651 237 N HA 0.264 5.004 4.740 0.001 0.000 0.277 237 N C -0.450 174.963 175.510 -0.162 0.000 1.787 237 N CA -0.312 52.600 53.050 -0.230 0.000 0.818 237 N CB 0.463 38.866 38.487 -0.140 0.000 1.316 237 N HN 0.512 nan 8.380 nan 0.000 0.503 238 Y N 0.645 120.947 120.300 0.003 0.000 2.200 238 Y HA -0.059 4.491 4.550 0.001 0.000 0.290 238 Y C 2.397 178.295 175.900 -0.004 0.000 1.137 238 Y CA 1.165 59.271 58.100 0.009 0.000 1.163 238 Y CB -0.379 38.086 38.460 0.009 0.000 0.988 238 Y HN 0.373 nan 8.280 nan 0.000 0.518 239 A N -0.045 122.859 122.820 0.140 0.000 1.877 239 A HA -0.197 4.124 4.320 0.001 0.000 0.216 239 A C 2.240 179.848 177.584 0.040 0.000 1.186 239 A CA 1.899 53.976 52.037 0.067 0.000 0.620 239 A CB -1.084 17.944 19.000 0.046 0.000 0.822 239 A HN 0.396 nan 8.150 nan 0.000 0.443 240 I N 0.015 120.599 120.570 0.024 0.000 2.546 240 I HA -0.017 4.153 4.170 0.001 0.000 0.255 240 I C 2.194 178.313 176.117 0.004 0.000 1.163 240 I CA 1.277 62.580 61.300 0.004 0.000 1.457 240 I CB -0.599 37.396 38.000 -0.008 0.000 1.092 240 I HN 0.205 nan 8.210 nan 0.000 0.434 241 G N 0.567 109.382 108.800 0.024 0.000 2.433 241 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 241 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 241 G C 1.540 176.455 174.900 0.025 0.000 1.186 241 G CA 0.979 46.099 45.100 0.034 0.000 0.779 241 G HN 0.313 nan 8.290 nan 0.000 0.543 242 M N 1.029 120.650 119.600 0.035 0.000 2.086 242 M HA -0.067 4.413 4.480 0.001 0.000 0.261 242 M C 2.805 179.103 176.300 -0.004 0.000 1.067 242 M CA 1.590 56.895 55.300 0.008 0.000 1.116 242 M CB -1.150 31.455 32.600 0.008 0.000 1.348 242 M HN 0.361 nan 8.290 nan 0.000 0.407 243 S N 0.535 116.235 115.700 0.001 0.000 2.383 243 S HA -0.106 4.364 4.470 0.001 0.000 0.229 243 S C 1.998 176.594 174.600 -0.006 0.000 1.030 243 S CA 1.697 59.896 58.200 -0.001 0.000 1.002 243 S CB -0.633 62.565 63.200 -0.003 0.000 0.829 243 S HN 0.587 nan 8.310 nan 0.000 0.467 244 G N 0.772 109.564 108.800 -0.013 0.000 2.459 244 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 244 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 244 G C 1.493 176.379 174.900 -0.024 0.000 1.183 244 G CA 1.148 46.234 45.100 -0.023 0.000 0.776 244 G HN 0.479 nan 8.290 nan 0.000 0.552 245 V N 1.304 121.200 119.914 -0.031 0.000 2.427 245 V HA -0.151 3.969 4.120 0.001 0.000 0.248 245 V C 2.496 178.562 176.094 -0.047 0.000 1.051 245 V CA 2.175 64.445 62.300 -0.049 0.000 1.048 245 V CB -0.356 31.432 31.823 -0.057 0.000 0.666 245 V HN 0.446 nan 8.190 nan 0.000 0.456 246 D N 0.476 120.859 120.400 -0.027 0.000 2.116 246 D HA -0.197 4.443 4.640 0.001 0.000 0.193 246 D C 1.902 178.194 176.300 -0.013 0.000 0.998 246 D CA 1.773 55.761 54.000 -0.018 0.000 0.836 246 D CB -0.189 40.611 40.800 -0.001 0.000 0.951 246 D HN 0.463 nan 8.370 nan 0.000 0.449 247 I N -0.147 120.428 120.570 0.009 0.000 2.353 247 I HA -0.160 4.010 4.170 0.001 0.000 0.248 247 I C 2.364 178.504 176.117 0.039 0.000 1.119 247 I CA 0.479 61.805 61.300 0.044 0.000 1.417 247 I CB -0.141 37.927 38.000 0.113 0.000 1.078 247 I HN 0.075 nan 8.210 nan 0.000 0.421 248 I N 0.543 121.113 120.570 -0.000 0.000 2.252 248 I HA -0.252 3.919 4.170 0.001 0.000 0.245 248 I C 2.756 178.818 176.117 -0.093 0.000 1.102 248 I CA 1.153 62.436 61.300 -0.029 0.000 1.385 248 I CB -0.384 37.579 38.000 -0.061 0.000 1.064 248 I HN 0.264 nan 8.210 nan 0.000 0.414 249 E N 1.846 121.960 120.200 -0.143 0.000 2.085 249 E HA -0.260 4.091 4.350 0.001 0.000 0.194 249 E C 2.177 178.677 176.600 -0.166 0.000 0.994 249 E CA 1.766 57.999 56.400 -0.280 0.000 0.801 249 E CB -0.096 29.462 29.700 -0.238 0.000 0.743 249 E HN 0.437 nan 8.360 nan 0.000 0.453 250 A N 0.776 123.557 122.820 -0.065 0.000 1.892 250 A HA -0.176 4.144 4.320 0.001 0.000 0.218 250 A C 2.626 180.200 177.584 -0.018 0.000 1.188 250 A CA 2.123 54.146 52.037 -0.023 0.000 0.631 250 A CB -0.787 18.200 19.000 -0.022 0.000 0.822 250 A HN 0.210 nan 8.150 nan 0.000 0.447 251 V N -0.225 119.679 119.914 -0.016 0.000 2.273 251 V HA -0.181 3.939 4.120 0.001 0.000 0.242 251 V C 2.522 178.623 176.094 0.011 0.000 1.035 251 V CA 1.759 64.060 62.300 0.001 0.000 1.013 251 V CB -0.840 31.012 31.823 0.049 0.000 0.652 251 V HN 0.550 nan 8.190 nan 0.000 0.452 252 L N -0.470 120.745 121.223 -0.013 0.000 2.191 252 L HA -0.168 4.173 4.340 0.001 0.000 0.212 252 L C 2.061 179.018 176.870 0.144 0.000 1.103 252 L CA 1.602 56.452 54.840 0.017 0.000 0.769 252 L CB -0.624 41.410 42.059 -0.041 0.000 0.908 252 L HN 0.491 nan 8.230 nan 0.000 0.438 253 H N -1.345 117.722 119.070 -0.004 0.000 2.519 253 H HA 0.001 4.558 4.556 0.001 0.000 0.289 253 H C -0.041 175.283 175.328 -0.007 0.000 1.040 253 H CA -0.505 55.540 56.048 -0.005 0.000 1.165 253 H CB 0.209 29.968 29.762 -0.005 0.000 1.462 253 H HN 0.135 nan 8.280 nan 0.000 0.555 254 D N 1.573 122.033 120.400 0.101 0.000 2.740 254 D HA -0.175 4.465 4.640 0.001 0.000 0.231 254 D C 1.475 177.798 176.300 0.039 0.000 1.194 254 D CA 1.070 55.098 54.000 0.046 0.000 0.673 254 D CB -0.701 40.121 40.800 0.036 0.000 0.995 254 D HN 0.599 nan 8.370 nan 0.000 0.411 255 T N -2.063 112.515 114.554 0.040 0.000 3.014 255 T HA -0.047 4.303 4.350 0.001 0.000 0.263 255 T C 1.028 175.735 174.700 0.010 0.000 1.078 255 T CA 0.802 62.922 62.100 0.033 0.000 1.135 255 T CB -0.234 68.660 68.868 0.044 0.000 0.895 255 T HN 0.489 nan 8.240 nan 0.000 0.480 256 N N 0.580 119.276 118.700 -0.006 0.000 2.783 256 N HA -0.137 4.604 4.740 0.001 0.000 0.247 256 N C -0.356 175.146 175.510 -0.014 0.000 1.089 256 N CA 0.140 53.180 53.050 -0.017 0.000 0.690 256 N CB -1.230 37.250 38.487 -0.012 0.000 0.991 256 N HN 0.527 nan 8.380 nan 0.000 0.552 257 R N 0.316 120.808 120.500 -0.014 0.000 2.528 257 R HA 0.569 4.910 4.340 0.001 0.000 0.271 257 R C 0.122 176.409 176.300 -0.021 0.000 1.056 257 R CA -0.460 55.639 56.100 -0.001 0.000 1.117 257 R CB 1.025 31.332 30.300 0.012 0.000 1.085 257 R HN 0.169 nan 8.270 nan 0.000 0.530 258 I N 3.885 124.457 120.570 0.003 0.000 2.330 258 I HA 0.306 4.476 4.170 0.001 0.000 0.289 258 I C -0.488 175.623 176.117 -0.010 0.000 1.001 258 I CA -0.250 61.029 61.300 -0.035 0.000 1.193 258 I CB 0.830 38.814 38.000 -0.026 0.000 1.345 258 I HN 0.289 nan 8.210 nan 0.000 0.461 259 L N 7.733 128.901 121.223 -0.093 0.000 2.327 259 L HA 0.594 4.934 4.340 0.001 0.000 0.258 259 L C -2.620 174.150 176.870 -0.167 0.000 1.024 259 L CA -1.957 52.861 54.840 -0.037 0.000 0.825 259 L CB 2.940 44.994 42.059 -0.008 0.000 1.386 259 L HN 0.304 nan 8.230 nan 0.000 0.417 260 P HA 0.302 nan 4.420 nan 0.000 0.291 260 P C -1.056 176.201 177.300 -0.072 0.000 1.340 260 P CA -0.228 62.789 63.100 -0.138 0.000 0.799 260 P CB 1.536 33.221 31.700 -0.027 0.000 0.917 261 V N 2.532 122.392 119.914 -0.089 0.000 3.114 261 V HA 0.396 4.517 4.120 0.001 0.000 0.308 261 V C -0.180 175.902 176.094 -0.021 0.000 1.168 261 V CA -0.683 61.607 62.300 -0.016 0.000 1.015 261 V CB 2.643 34.446 31.823 -0.033 0.000 1.050 261 V HN 0.415 nan 8.190 nan 0.000 0.433 262 S N 2.373 118.104 115.700 0.051 0.000 2.430 262 S HA 0.724 5.195 4.470 0.001 0.000 0.289 262 S C -0.288 174.369 174.600 0.096 0.000 1.143 262 S CA -0.204 58.017 58.200 0.035 0.000 1.067 262 S CB 0.286 63.499 63.200 0.022 0.000 0.964 262 S HN 0.998 nan 8.310 nan 0.000 0.485 263 S N 3.969 119.692 115.700 0.039 0.000 2.607 263 S HA 0.567 5.038 4.470 0.001 0.000 0.273 263 S C -0.579 174.040 174.600 0.032 0.000 1.148 263 S CA -1.025 57.211 58.200 0.060 0.000 0.833 263 S CB 1.003 64.223 63.200 0.033 0.000 1.130 263 S HN 0.643 nan 8.310 nan 0.000 0.470 264 M N 2.402 122.033 119.600 0.052 0.000 2.435 264 M HA 0.303 4.783 4.480 0.001 0.000 0.338 264 M C -1.020 175.307 176.300 0.045 0.000 1.628 264 M CA -0.252 55.089 55.300 0.068 0.000 1.215 264 M CB -0.989 31.652 32.600 0.068 0.000 1.905 264 M HN 0.606 nan 8.290 nan 0.000 0.457 265 L N 4.787 126.035 121.223 0.042 0.000 2.439 265 L HA 0.289 4.629 4.340 0.001 0.000 0.269 265 L C 0.177 177.093 176.870 0.076 0.000 1.179 265 L CA -0.191 54.680 54.840 0.051 0.000 0.828 265 L CB 0.289 42.386 42.059 0.063 0.000 1.106 265 L HN 0.594 nan 8.230 nan 0.000 0.467 266 K N 1.805 122.255 120.400 0.082 0.000 2.616 266 K HA 0.155 4.476 4.320 0.001 0.000 0.241 266 K C -0.930 175.716 176.600 0.076 0.000 0.961 266 K CA -0.442 55.886 56.287 0.068 0.000 0.942 266 K CB 0.640 33.167 32.500 0.045 0.000 1.153 266 K HN 0.564 nan 8.250 nan 0.000 0.452 267 D N 2.934 123.380 120.400 0.077 0.000 2.746 267 D HA -0.263 4.378 4.640 0.001 0.000 0.241 267 D C -1.366 174.976 176.300 0.069 0.000 1.140 267 D CA 0.543 54.575 54.000 0.052 0.000 0.707 267 D CB -0.893 39.912 40.800 0.008 0.000 1.034 267 D HN 0.418 nan 8.370 nan 0.000 0.423 268 F N 3.186 123.136 119.950 0.000 0.000 2.406 268 F HA 0.302 4.829 4.527 0.001 0.000 0.358 268 F C 0.740 176.592 175.800 0.086 0.000 1.161 268 F CA -0.429 57.577 58.000 0.010 0.000 1.185 268 F CB -0.120 38.911 39.000 0.052 0.000 1.421 268 F HN 0.255 nan 8.300 nan 0.000 0.576 269 H N 3.746 122.599 119.070 -0.362 0.000 2.770 269 H HA -0.190 4.366 4.556 0.000 0.000 0.309 269 H C 1.424 176.680 175.328 -0.120 0.000 1.206 269 H CA 0.931 56.796 56.048 -0.305 0.000 1.147 269 H CB -1.250 28.240 29.762 -0.454 0.000 1.422 269 H HN 1.134 nan 8.280 nan 0.000 0.420 270 G N -0.353 108.449 108.800 0.002 0.000 2.157 270 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 270 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 270 G C 0.283 175.229 174.900 0.076 0.000 0.979 270 G CA 0.236 45.359 45.100 0.038 0.000 0.650 270 G HN 0.507 nan 8.290 nan 0.000 0.529 271 I N 1.221 121.867 120.570 0.128 0.000 2.377 271 I HA 0.633 4.803 4.170 0.001 0.000 0.293 271 I C 0.093 176.291 176.117 0.135 0.000 0.987 271 I CA -0.557 60.833 61.300 0.149 0.000 1.185 271 I CB 1.890 40.021 38.000 0.218 0.000 1.341 271 I HN 0.066 nan 8.210 nan 0.000 0.455 272 S N 3.152 118.910 115.700 0.096 0.000 2.579 272 S HA 0.316 4.786 4.470 0.001 0.000 0.272 272 S C -0.888 173.760 174.600 0.080 0.000 1.141 272 S CA -0.615 57.636 58.200 0.084 0.000 0.843 272 S CB 1.832 65.073 63.200 0.068 0.000 1.122 272 S HN 0.783 nan 8.310 nan 0.000 0.468 273 D N 0.373 120.828 120.400 0.091 0.000 2.723 273 D HA -0.166 4.475 4.640 0.001 0.000 0.236 273 D C -0.621 175.763 176.300 0.140 0.000 1.138 273 D CA 0.934 55.009 54.000 0.125 0.000 0.676 273 D CB -0.988 39.880 40.800 0.114 0.000 1.069 273 D HN 0.343 nan 8.370 nan 0.000 0.430 274 I N -0.834 119.793 120.570 0.095 0.000 3.093 274 I HA 0.370 4.540 4.170 0.001 0.000 0.308 274 I C -1.248 174.894 176.117 0.041 0.000 1.303 274 I CA -0.866 60.419 61.300 -0.025 0.000 0.975 274 I CB 2.235 40.194 38.000 -0.069 0.000 1.286 274 I HN 0.107 nan 8.210 nan 0.000 0.459 275 C N 5.761 125.063 119.300 0.003 0.000 2.322 275 C HA 0.877 5.338 4.460 0.001 0.000 0.324 275 C C -0.143 174.841 174.990 -0.011 0.000 1.284 275 C CA -0.475 58.564 59.018 0.035 0.000 1.606 275 C CB 0.105 27.898 27.740 0.088 0.000 2.251 275 C HN 0.678 nan 8.230 nan 0.000 0.502 276 M N 1.323 120.904 119.600 -0.031 0.000 2.773 276 M HA 0.277 4.757 4.480 0.001 0.000 0.270 276 M C -0.656 175.587 176.300 -0.095 0.000 1.238 276 M CA -0.224 55.044 55.300 -0.054 0.000 0.832 276 M CB 2.153 34.712 32.600 -0.069 0.000 1.672 276 M HN 0.483 nan 8.290 nan 0.000 0.480 277 S N 1.390 117.032 115.700 -0.097 0.000 2.525 277 S HA 0.720 5.190 4.470 0.001 0.000 0.278 277 S C -0.839 173.622 174.600 -0.232 0.000 1.234 277 S CA -0.730 57.393 58.200 -0.129 0.000 1.058 277 S CB 0.959 64.116 63.200 -0.073 0.000 0.983 277 S HN 0.495 nan 8.310 nan 0.000 0.495 278 V N 1.301 121.041 119.914 -0.291 0.000 3.147 278 V HA 0.667 4.787 4.120 0.001 0.000 0.306 278 V C -3.245 172.646 176.094 -0.338 0.000 1.209 278 V CA -3.057 59.006 62.300 -0.394 0.000 1.023 278 V CB 1.466 32.858 31.823 -0.718 0.000 1.059 278 V HN 0.495 nan 8.190 nan 0.000 0.435 279 P HA 0.304 nan 4.420 nan 0.000 0.260 279 P C -0.450 176.659 177.300 -0.319 0.000 1.185 279 P CA 0.856 63.625 63.100 -0.552 0.000 0.763 279 P CB 0.237 31.530 31.700 -0.679 0.000 0.776 280 T N 3.687 118.075 114.554 -0.277 0.000 2.893 280 T HA 0.444 4.795 4.350 0.001 0.000 0.291 280 T C -0.452 174.139 174.700 -0.181 0.000 1.028 280 T CA -0.627 61.350 62.100 -0.204 0.000 0.995 280 T CB 1.060 69.794 68.868 -0.222 0.000 1.051 280 T HN 0.152 nan 8.240 nan 0.000 0.470 281 L N 2.982 124.118 121.223 -0.145 0.000 2.349 281 L HA 0.598 4.939 4.340 0.001 0.000 0.275 281 L C -1.466 175.311 176.870 -0.154 0.000 1.115 281 L CA -0.438 54.331 54.840 -0.118 0.000 0.820 281 L CB 0.291 42.301 42.059 -0.082 0.000 1.135 281 L HN 0.414 nan 8.230 nan 0.000 0.445 282 L N 5.814 126.952 121.223 -0.142 0.000 2.362 282 L HA 0.626 4.966 4.340 0.001 0.000 0.271 282 L C -0.293 176.520 176.870 -0.095 0.000 1.002 282 L CA -0.216 54.522 54.840 -0.170 0.000 0.818 282 L CB 1.678 43.628 42.059 -0.182 0.000 1.298 282 L HN 0.919 nan 8.230 nan 0.000 0.420 283 N N 0.242 118.893 118.700 -0.082 0.000 3.364 283 N HA 0.298 5.038 4.740 0.001 0.000 0.294 283 N C 0.047 175.545 175.510 -0.019 0.000 1.562 283 N CA -0.813 52.216 53.050 -0.035 0.000 0.862 283 N CB 1.165 39.635 38.487 -0.027 0.000 1.691 283 N HN 0.226 nan 8.380 nan 0.000 0.572 284 R N -0.102 120.399 120.500 0.001 0.000 2.293 284 R HA -0.018 4.323 4.340 0.001 0.000 0.219 284 R C 1.335 177.642 176.300 0.011 0.000 1.091 284 R CA 1.722 57.829 56.100 0.013 0.000 1.004 284 R CB -0.236 30.076 30.300 0.019 0.000 0.865 284 R HN 0.592 nan 8.270 nan 0.000 0.469 285 Q N -1.519 118.281 119.800 0.001 0.000 2.356 285 Q HA 0.285 4.625 4.340 0.001 0.000 0.205 285 Q C 0.711 176.715 176.000 0.005 0.000 0.901 285 Q CA 0.653 56.459 55.803 0.006 0.000 0.938 285 Q CB 0.796 29.534 28.738 0.000 0.000 1.081 285 Q HN 0.293 nan 8.270 nan 0.000 0.517 286 G N 1.043 109.833 108.800 -0.017 0.000 2.295 286 G HA2 -0.075 3.885 3.960 0.001 0.000 0.195 286 G HA3 -0.075 3.885 3.960 0.001 0.000 0.195 286 G C -0.972 173.833 174.900 -0.158 0.000 1.269 286 G CA -0.417 44.661 45.100 -0.037 0.000 1.170 286 G HN 0.496 nan 8.290 nan 0.000 0.511 287 V N -1.774 118.023 119.914 -0.195 0.000 2.630 287 V HA 0.866 4.986 4.120 0.001 0.000 0.305 287 V C -0.086 175.929 176.094 -0.131 0.000 1.046 287 V CA -0.336 61.815 62.300 -0.248 0.000 0.934 287 V CB 1.692 33.298 31.823 -0.362 0.000 1.003 287 V HN 1.150 nan 8.190 nan 0.000 0.451 288 N N 2.710 121.335 118.700 -0.126 0.000 2.573 288 N HA 0.384 5.124 4.740 0.001 0.000 0.262 288 N C 0.210 175.669 175.510 -0.086 0.000 1.029 288 N CA -0.470 52.533 53.050 -0.079 0.000 0.882 288 N CB 0.925 39.375 38.487 -0.061 0.000 1.204 288 N HN 0.927 nan 8.380 nan 0.000 0.519 289 N N 1.440 120.098 118.700 -0.070 0.000 2.270 289 N HA -0.066 4.674 4.740 0.001 0.000 0.198 289 N C 0.727 176.231 175.510 -0.010 0.000 1.117 289 N CA 0.069 53.075 53.050 -0.073 0.000 0.845 289 N CB 0.175 38.609 38.487 -0.089 0.000 0.980 289 N HN 0.448 nan 8.380 nan 0.000 0.486 290 T N -1.331 113.224 114.554 0.001 0.000 3.317 290 T HA 0.140 4.490 4.350 0.001 0.000 0.250 290 T C 0.842 175.558 174.700 0.027 0.000 1.106 290 T CA -0.765 61.352 62.100 0.030 0.000 0.986 290 T CB -1.300 67.574 68.868 0.009 0.000 1.010 290 T HN 0.402 nan 8.240 nan 0.000 0.560 291 I N -0.988 119.595 120.570 0.021 0.000 2.692 291 I HA 0.223 4.393 4.170 0.001 0.000 0.284 291 I C 0.823 176.975 176.117 0.058 0.000 1.159 291 I CA -0.400 60.912 61.300 0.020 0.000 1.423 291 I CB 0.326 38.322 38.000 -0.005 0.000 1.380 291 I HN 0.036 nan 8.210 nan 0.000 0.580 292 N N 4.120 122.839 118.700 0.032 0.000 3.085 292 N HA -0.010 4.730 4.740 0.001 0.000 0.313 292 N C -0.470 175.089 175.510 0.082 0.000 1.277 292 N CA -0.246 52.819 53.050 0.025 0.000 1.150 292 N CB -0.115 38.372 38.487 0.001 0.000 1.437 292 N HN 0.760 nan 8.380 nan 0.000 0.558 293 T N 2.645 117.295 114.554 0.160 0.000 2.902 293 T HA 0.097 4.448 4.350 0.001 0.000 0.301 293 T C -2.216 172.617 174.700 0.222 0.000 1.012 293 T CA -0.685 61.538 62.100 0.206 0.000 1.151 293 T CB 1.053 70.109 68.868 0.314 0.000 0.946 293 T HN 0.351 nan 8.240 nan 0.000 0.542 294 P HA 0.463 nan 4.420 nan 0.000 0.278 294 P C -0.970 176.340 177.300 0.018 0.000 1.238 294 P CA -0.472 62.679 63.100 0.085 0.000 0.794 294 P CB 0.838 32.580 31.700 0.069 0.000 0.955 295 V N 1.658 121.490 119.914 -0.137 0.000 2.733 295 V HA 0.289 4.409 4.120 0.001 0.000 0.306 295 V C 0.284 176.294 176.094 -0.140 0.000 1.084 295 V CA -0.414 61.778 62.300 -0.180 0.000 0.905 295 V CB 2.262 33.815 31.823 -0.451 0.000 1.010 295 V HN 0.816 nan 8.190 nan 0.000 0.424 296 S N 3.011 118.681 115.700 -0.050 0.000 2.634 296 S HA 0.239 4.709 4.470 0.001 0.000 0.261 296 S C 0.795 175.371 174.600 -0.040 0.000 1.271 296 S CA -0.337 57.848 58.200 -0.024 0.000 0.985 296 S CB 0.803 64.018 63.200 0.025 0.000 0.968 296 S HN 0.724 nan 8.310 nan 0.000 0.568 297 D N 0.530 120.918 120.400 -0.020 0.000 2.123 297 D HA -0.126 4.515 4.640 0.001 0.000 0.196 297 D C 1.717 178.016 176.300 -0.002 0.000 0.992 297 D CA 1.292 55.282 54.000 -0.017 0.000 0.833 297 D CB -0.122 40.676 40.800 -0.003 0.000 0.954 297 D HN 0.650 nan 8.370 nan 0.000 0.455 298 K N 0.919 121.328 120.400 0.016 0.000 2.062 298 K HA -0.131 4.190 4.320 0.001 0.000 0.205 298 K C 1.929 178.550 176.600 0.036 0.000 1.051 298 K CA 0.882 57.189 56.287 0.033 0.000 0.941 298 K CB 0.175 32.706 32.500 0.052 0.000 0.719 298 K HN 0.027 nan 8.250 nan 0.000 0.440 299 E N 0.688 120.906 120.200 0.030 0.000 2.038 299 E HA -0.222 4.129 4.350 0.001 0.000 0.195 299 E C 1.947 178.559 176.600 0.020 0.000 1.000 299 E CA 1.292 57.708 56.400 0.027 0.000 0.803 299 E CB -0.136 29.575 29.700 0.018 0.000 0.750 299 E HN 0.129 nan 8.360 nan 0.000 0.448 300 L N 0.981 122.195 121.223 -0.016 0.000 2.012 300 L HA -0.186 4.155 4.340 0.001 0.000 0.210 300 L C 2.166 179.047 176.870 0.018 0.000 1.073 300 L CA 2.235 57.065 54.840 -0.018 0.000 0.748 300 L CB -0.860 41.143 42.059 -0.092 0.000 0.891 300 L HN 0.106 nan 8.230 nan 0.000 0.431 301 A N -0.864 121.965 122.820 0.015 0.000 1.978 301 A HA -0.110 4.211 4.320 0.001 0.000 0.220 301 A C 2.409 180.014 177.584 0.034 0.000 1.170 301 A CA 1.856 53.908 52.037 0.025 0.000 0.636 301 A CB -1.014 17.999 19.000 0.022 0.000 0.810 301 A HN 0.600 nan 8.150 nan 0.000 0.448 302 A N -0.255 122.588 122.820 0.039 0.000 1.872 302 A HA 0.068 4.389 4.320 0.001 0.000 0.214 302 A C 2.113 179.725 177.584 0.047 0.000 1.187 302 A CA 1.246 53.309 52.037 0.043 0.000 0.614 302 A CB -0.570 18.457 19.000 0.046 0.000 0.826 302 A HN 0.448 nan 8.150 nan 0.000 0.442 303 L N -0.478 120.780 121.223 0.059 0.000 2.079 303 L HA -0.234 4.106 4.340 0.001 0.000 0.210 303 L C 2.560 179.473 176.870 0.072 0.000 1.081 303 L CA 1.747 56.631 54.840 0.075 0.000 0.752 303 L CB -0.445 41.693 42.059 0.131 0.000 0.896 303 L HN 0.356 nan 8.230 nan 0.000 0.433 304 K N -0.325 120.116 120.400 0.068 0.000 2.097 304 K HA -0.129 4.191 4.320 0.001 0.000 0.205 304 K C 2.279 178.905 176.600 0.043 0.000 1.050 304 K CA 1.031 57.354 56.287 0.059 0.000 0.938 304 K CB -0.053 32.477 32.500 0.050 0.000 0.718 304 K HN 0.284 nan 8.250 nan 0.000 0.442 305 R N 0.275 120.798 120.500 0.038 0.000 2.070 305 R HA -0.074 4.266 4.340 0.001 0.000 0.233 305 R C 2.539 178.856 176.300 0.028 0.000 1.137 305 R CA 1.534 57.652 56.100 0.030 0.000 0.945 305 R CB -0.345 29.972 30.300 0.028 0.000 0.845 305 R HN 0.046 nan 8.270 nan 0.000 0.430 306 S N 0.734 116.452 115.700 0.030 0.000 2.359 306 S HA -0.196 4.274 4.470 0.001 0.000 0.224 306 S C 2.080 176.690 174.600 0.018 0.000 1.035 306 S CA 1.404 59.618 58.200 0.024 0.000 1.018 306 S CB -0.274 62.941 63.200 0.025 0.000 0.876 306 S HN 0.509 nan 8.310 nan 0.000 0.448 307 A N 1.054 123.889 122.820 0.025 0.000 1.978 307 A HA -0.177 4.144 4.320 0.001 0.000 0.220 307 A C 1.998 179.588 177.584 0.010 0.000 1.170 307 A CA 1.602 53.650 52.037 0.018 0.000 0.636 307 A CB -0.467 18.558 19.000 0.042 0.000 0.810 307 A HN 0.577 nan 8.150 nan 0.000 0.448 308 E N -1.220 118.992 120.200 0.019 0.000 2.016 308 E HA -0.101 4.249 4.350 0.001 0.000 0.190 308 E C 2.138 178.747 176.600 0.015 0.000 0.985 308 E CA 1.427 57.838 56.400 0.018 0.000 0.802 308 E CB -0.330 29.383 29.700 0.022 0.000 0.762 308 E HN 0.507 nan 8.360 nan 0.000 0.448 309 T N 1.601 116.164 114.554 0.016 0.000 2.685 309 T HA -0.191 4.159 4.350 0.001 0.000 0.268 309 T C 1.898 176.607 174.700 0.016 0.000 1.034 309 T CA 1.114 63.226 62.100 0.019 0.000 1.149 309 T CB -0.253 68.626 68.868 0.019 0.000 0.860 309 T HN 0.055 nan 8.240 nan 0.000 0.449 310 L N 0.189 121.411 121.223 -0.001 0.000 2.056 310 L HA -0.071 4.269 4.340 0.001 0.000 0.207 310 L C 2.669 179.513 176.870 -0.043 0.000 1.078 310 L CA 1.369 56.193 54.840 -0.026 0.000 0.749 310 L CB -0.397 41.627 42.059 -0.058 0.000 0.901 310 L HN 0.191 nan 8.230 nan 0.000 0.433 311 K N -0.466 119.912 120.400 -0.038 0.000 2.057 311 K HA -0.171 4.149 4.320 0.001 0.000 0.207 311 K C 2.063 178.680 176.600 0.028 0.000 1.049 311 K CA 1.016 57.288 56.287 -0.026 0.000 0.931 311 K CB -0.114 32.384 32.500 -0.004 0.000 0.714 311 K HN 0.220 nan 8.250 nan 0.000 0.440 312 E N 0.598 120.818 120.200 0.033 0.000 2.005 312 E HA -0.164 4.187 4.350 0.001 0.000 0.198 312 E C 2.196 178.847 176.600 0.086 0.000 1.010 312 E CA 1.778 58.206 56.400 0.048 0.000 0.825 312 E CB -0.620 29.102 29.700 0.036 0.000 0.769 312 E HN 0.275 nan 8.360 nan 0.000 0.456 313 T N 1.784 116.401 114.554 0.104 0.000 2.649 313 T HA -0.259 4.091 4.350 0.001 0.000 0.268 313 T C 1.933 176.821 174.700 0.314 0.000 1.036 313 T CA 2.119 64.338 62.100 0.197 0.000 1.157 313 T CB -0.483 68.485 68.868 0.166 0.000 0.861 313 T HN 0.336 nan 8.240 nan 0.000 0.445 314 A N 1.716 124.665 122.820 0.215 0.000 1.865 314 A HA 0.065 4.386 4.320 0.001 0.000 0.217 314 A C 2.742 180.558 177.584 0.386 0.000 1.191 314 A CA 2.259 54.489 52.037 0.323 0.000 0.623 314 A CB -1.377 17.737 19.000 0.191 0.000 0.826 314 A HN 0.574 nan 8.150 nan 0.000 0.444 315 A N -1.145 121.807 122.820 0.220 0.000 1.865 315 A HA -0.259 4.061 4.320 0.001 0.000 0.217 315 A C 2.053 179.676 177.584 0.064 0.000 1.191 315 A CA 1.721 53.833 52.037 0.125 0.000 0.623 315 A CB -0.776 18.265 19.000 0.069 0.000 0.826 315 A HN 0.595 nan 8.150 nan 0.000 0.444 316 Q N -1.902 117.912 119.800 0.024 0.000 2.404 316 Q HA -0.214 4.126 4.340 0.001 0.000 0.214 316 Q C 0.778 176.560 176.000 -0.363 0.000 0.992 316 Q CA 1.472 57.168 55.803 -0.179 0.000 0.899 316 Q CB -0.239 28.342 28.738 -0.263 0.000 0.921 316 Q HN 0.799 nan 8.270 nan 0.000 0.453 317 F N -2.199 117.795 119.950 0.075 0.000 2.682 317 F HA 0.265 4.792 4.527 0.001 0.000 0.308 317 F C 1.398 177.125 175.800 -0.122 0.000 1.093 317 F CA 0.498 58.552 58.000 0.089 0.000 1.244 317 F CB 1.352 40.516 39.000 0.273 0.000 1.052 317 F HN 0.085 nan 8.300 nan 0.000 0.573 318 G N -0.287 108.446 108.800 -0.111 0.000 2.238 318 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 318 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 318 G C 0.180 174.687 174.900 -0.655 0.000 0.996 318 G CA -0.364 44.443 45.100 -0.489 0.000 0.632 318 G HN 0.137 nan 8.290 nan 0.000 0.503 319 F N 0.000 120.040 119.950 0.151 0.000 2.286 319 F HA 0.000 4.527 4.527 0.000 0.000 0.279 319 F CA 0.000 58.092 58.000 0.153 0.000 1.383 319 F CB 0.000 39.094 39.000 0.156 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574