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 3hq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNFAQ GLDYPQR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.061 52.037 0.039 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 M N 2.193 121.820 119.600 0.045 0.000 2.108 3 M HA 0.529 5.009 4.480 0.000 0.000 0.354 3 M C 0.331 176.637 176.300 0.010 0.000 1.229 3 M CA 0.363 55.682 55.300 0.031 0.000 1.081 3 M CB 0.508 33.124 32.600 0.027 0.000 1.606 3 M HN 0.959 nan 8.290 nan 0.000 0.467 4 T N 1.412 115.965 114.554 -0.001 0.000 2.716 4 T HA 0.773 5.123 4.350 0.000 0.000 0.286 4 T C 0.613 175.302 174.700 -0.018 0.000 1.052 4 T CA 0.648 62.745 62.100 -0.006 0.000 1.024 4 T CB 1.419 70.287 68.868 0.001 0.000 1.349 4 T HN 0.926 nan 8.240 nan 0.000 0.525 5 G N 0.753 109.546 108.800 -0.011 0.000 2.629 5 G HA2 -0.250 3.710 3.960 0.000 0.000 0.313 5 G HA3 -0.250 3.710 3.960 0.000 0.000 0.313 5 G C -0.116 174.773 174.900 -0.019 0.000 1.217 5 G CA 0.245 45.338 45.100 -0.011 0.000 0.994 5 G HN 1.324 nan 8.290 nan 0.000 0.549 6 V N 2.482 122.380 119.914 -0.027 0.000 2.455 6 V HA 0.384 4.504 4.120 0.000 0.000 0.273 6 V C 1.703 177.749 176.094 -0.081 0.000 1.045 6 V CA 0.410 62.694 62.300 -0.026 0.000 0.976 6 V CB 1.113 32.948 31.823 0.021 0.000 0.993 6 V HN 0.589 nan 8.190 nan 0.000 0.475 7 L N 4.752 125.954 121.223 -0.035 0.000 2.145 7 L HA 0.268 4.608 4.340 0.000 0.000 0.201 7 L C 1.021 177.886 176.870 -0.009 0.000 1.075 7 L CA 0.849 55.666 54.840 -0.040 0.000 0.773 7 L CB -0.087 41.951 42.059 -0.036 0.000 0.936 7 L HN 0.800 nan 8.230 nan 0.000 0.451 8 R N -2.005 118.543 120.500 0.079 0.000 2.741 8 R HA 0.386 4.726 4.340 0.000 0.000 0.276 8 R C -3.074 173.345 176.300 0.199 0.000 1.028 8 R CA -1.639 54.546 56.100 0.141 0.000 0.865 8 R CB 0.203 30.522 30.300 0.031 0.000 1.268 8 R HN -0.357 nan 8.270 nan 0.000 0.475 9 P HA 0.070 nan 4.420 nan 0.000 0.264 9 P C -0.087 177.035 177.300 -0.297 0.000 1.193 9 P CA 0.494 63.409 63.100 -0.308 0.000 0.763 9 P CB 1.046 32.685 31.700 -0.101 0.000 0.810 10 G N 2.144 110.668 108.800 -0.461 0.000 2.641 10 G HA2 0.085 4.045 3.960 0.000 0.000 0.207 10 G HA3 0.085 4.045 3.960 0.000 0.000 0.207 10 G C 0.022 174.869 174.900 -0.089 0.000 1.137 10 G CA 0.343 45.349 45.100 -0.156 0.000 0.824 10 G HN 0.732 nan 8.290 nan 0.000 0.547 11 H N -2.529 116.408 119.070 -0.222 0.000 3.024 11 H HA 0.643 5.199 4.556 0.000 0.000 0.324 11 H C -1.758 173.339 175.328 -0.384 0.000 1.347 11 H CA -0.750 55.182 56.048 -0.193 0.000 1.182 11 H CB 1.353 31.091 29.762 -0.039 0.000 1.889 11 H HN 0.291 nan 8.280 nan 0.000 0.528 12 A N 2.114 124.898 122.820 -0.060 0.000 2.375 12 A HA 0.316 4.636 4.320 0.000 0.000 0.295 12 A C -0.819 176.484 177.584 -0.469 0.000 1.066 12 A CA -0.722 51.243 52.037 -0.120 0.000 0.722 12 A CB 2.094 21.179 19.000 0.141 0.000 1.206 12 A HN 0.685 nan 8.150 nan 0.000 0.435 13 Q N 2.518 121.889 119.800 -0.714 0.000 2.340 13 Q HA 0.606 4.946 4.340 0.000 0.000 0.259 13 Q C -1.440 174.181 176.000 -0.631 0.000 0.964 13 Q CA -0.336 54.948 55.803 -0.865 0.000 0.900 13 Q CB 1.187 29.108 28.738 -1.361 0.000 1.228 13 Q HN 0.546 nan 8.270 nan 0.000 0.449 14 V N 4.226 123.797 119.914 -0.572 0.000 2.769 14 V HA 0.522 4.643 4.120 0.000 0.000 0.312 14 V C -0.207 175.743 176.094 -0.241 0.000 1.058 14 V CA -0.868 61.219 62.300 -0.354 0.000 0.952 14 V CB 1.953 33.579 31.823 -0.329 0.000 1.019 14 V HN 0.792 nan 8.190 nan 0.000 0.445 15 R N 2.054 122.477 120.500 -0.129 0.000 2.265 15 R HA 0.649 4.989 4.340 0.000 0.000 0.319 15 R C -0.909 175.379 176.300 -0.021 0.000 1.006 15 R CA -0.452 55.604 56.100 -0.074 0.000 0.880 15 R CB 1.646 31.915 30.300 -0.051 0.000 1.077 15 R HN 0.633 nan 8.270 nan 0.000 0.454 16 V N 1.167 121.080 119.914 -0.002 0.000 2.555 16 V HA 0.252 4.373 4.120 0.000 0.000 0.302 16 V C 1.049 177.155 176.094 0.019 0.000 1.038 16 V CA -1.008 61.312 62.300 0.034 0.000 0.887 16 V CB 1.671 33.547 31.823 0.089 0.000 0.991 16 V HN 0.607 nan 8.190 nan 0.000 0.434 17 L N 1.747 122.976 121.223 0.010 0.000 2.191 17 L HA 0.094 4.434 4.340 0.000 0.000 0.212 17 L C 1.095 177.971 176.870 0.010 0.000 1.103 17 L CA 1.508 56.349 54.840 0.002 0.000 0.769 17 L CB -1.015 41.036 42.059 -0.012 0.000 0.908 17 L HN 1.010 nan 8.230 nan 0.000 0.438 18 N N -0.089 118.625 118.700 0.023 0.000 2.549 18 N HA 0.034 4.774 4.740 0.000 0.000 0.281 18 N C 0.628 176.176 175.510 0.062 0.000 1.084 18 N CA -0.236 52.834 53.050 0.034 0.000 0.862 18 N CB 1.882 40.384 38.487 0.026 0.000 1.333 18 N HN -0.098 nan 8.380 nan 0.000 0.523 19 L N 3.758 125.018 121.223 0.063 0.000 2.081 19 L HA -0.090 4.250 4.340 0.000 0.000 0.212 19 L C 2.004 178.946 176.870 0.120 0.000 1.080 19 L CA 2.019 56.912 54.840 0.089 0.000 0.754 19 L CB -0.275 41.825 42.059 0.067 0.000 0.893 19 L HN 0.623 nan 8.230 nan 0.000 0.433 20 E N 0.173 120.431 120.200 0.097 0.000 2.015 20 E HA -0.248 4.102 4.350 0.000 0.000 0.191 20 E C 2.116 178.802 176.600 0.144 0.000 0.991 20 E CA 1.706 58.170 56.400 0.108 0.000 0.802 20 E CB -0.308 29.432 29.700 0.068 0.000 0.759 20 E HN 0.752 nan 8.360 nan 0.000 0.447 21 E N -0.950 119.320 120.200 0.118 0.000 2.265 21 E HA -0.117 4.233 4.350 0.000 0.000 0.196 21 E C 1.979 178.705 176.600 0.211 0.000 0.996 21 E CA 1.118 57.608 56.400 0.150 0.000 0.832 21 E CB -0.397 29.355 29.700 0.086 0.000 0.756 21 E HN 0.277 nan 8.360 nan 0.000 0.491 22 G N 1.698 110.618 108.800 0.201 0.000 2.421 22 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 22 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 22 G C 1.604 176.750 174.900 0.410 0.000 1.143 22 G CA 0.762 46.035 45.100 0.288 0.000 0.784 22 G HN 0.245 nan 8.290 nan 0.000 0.541 23 I N -0.135 120.653 120.570 0.363 0.000 2.286 23 I HA -0.141 4.029 4.170 0.000 0.000 0.245 23 I C 2.538 178.868 176.117 0.355 0.000 1.104 23 I CA 1.182 62.749 61.300 0.445 0.000 1.397 23 I CB -0.420 37.790 38.000 0.351 0.000 1.072 23 I HN 0.244 nan 8.210 nan 0.000 0.417 24 H N 1.074 120.256 119.070 0.187 0.000 2.357 24 H HA -0.228 4.328 4.556 0.000 0.000 0.301 24 H C 2.229 177.579 175.328 0.037 0.000 1.082 24 H CA 1.786 57.900 56.048 0.110 0.000 1.342 24 H CB -0.138 29.675 29.762 0.086 0.000 1.389 24 H HN 0.324 nan 8.280 nan 0.000 0.511 25 F N 0.867 120.691 119.950 -0.209 0.000 2.146 25 F HA -0.207 4.320 4.527 0.000 0.000 0.298 25 F C 1.772 177.212 175.800 -0.599 0.000 1.096 25 F CA 1.313 59.045 58.000 -0.447 0.000 1.275 25 F CB -0.548 38.208 39.000 -0.407 0.000 1.008 25 F HN 0.063 nan 8.300 nan 0.000 0.480 26 Y N -0.212 119.938 120.300 -0.250 0.000 2.457 26 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 26 Y C 2.548 178.077 175.900 -0.619 0.000 1.125 26 Y CA 1.209 58.938 58.100 -0.619 0.000 1.254 26 Y CB -0.418 37.511 38.460 -0.885 0.000 1.012 26 Y HN 0.026 nan 8.280 nan 0.000 0.555 27 R N -0.433 119.968 120.500 -0.164 0.000 2.206 27 R HA 0.064 4.405 4.340 0.000 0.000 0.198 27 R C 1.146 177.417 176.300 -0.050 0.000 0.986 27 R CA 0.826 56.958 56.100 0.054 0.000 1.029 27 R CB 0.091 30.583 30.300 0.320 0.000 0.966 27 R HN 0.375 nan 8.270 nan 0.000 0.487 28 N N -1.122 117.409 118.700 -0.281 0.000 2.482 28 N HA -0.003 4.737 4.740 0.000 0.000 0.179 28 N C 1.283 176.475 175.510 -0.529 0.000 1.039 28 N CA 0.278 53.083 53.050 -0.407 0.000 0.884 28 N CB 0.727 38.924 38.487 -0.483 0.000 1.113 28 N HN -0.095 nan 8.380 nan 0.000 0.440 29 V N 0.945 120.442 119.914 -0.696 0.000 2.391 29 V HA -0.023 4.097 4.120 0.000 0.000 0.237 29 V C 1.938 177.617 176.094 -0.692 0.000 1.046 29 V CA 0.792 62.649 62.300 -0.739 0.000 1.053 29 V CB -0.408 30.753 31.823 -1.105 0.000 0.704 29 V HN 0.176 nan 8.190 nan 0.000 0.475 30 L N 1.693 122.377 121.223 -0.898 0.000 2.201 30 L HA 0.233 4.573 4.340 0.000 0.000 0.212 30 L C 1.518 178.125 176.870 -0.439 0.000 1.105 30 L CA 1.879 56.291 54.840 -0.713 0.000 0.775 30 L CB -0.871 40.632 42.059 -0.927 0.000 0.913 30 L HN 0.608 nan 8.230 nan 0.000 0.440 31 G N -0.411 108.177 108.800 -0.354 0.000 2.212 31 G HA2 -0.223 3.737 3.960 0.000 0.000 0.255 31 G HA3 -0.223 3.737 3.960 0.000 0.000 0.255 31 G C -0.153 174.733 174.900 -0.024 0.000 1.062 31 G CA 0.286 45.314 45.100 -0.120 0.000 0.815 31 G HN 0.243 nan 8.290 nan 0.000 0.497 32 L N -0.268 120.894 121.223 -0.101 0.000 2.399 32 L HA 0.638 4.978 4.340 0.000 0.000 0.266 32 L C 0.880 177.911 176.870 0.268 0.000 1.114 32 L CA -0.884 53.966 54.840 0.016 0.000 0.804 32 L CB 1.754 43.694 42.059 -0.199 0.000 1.146 32 L HN 0.035 nan 8.230 nan 0.000 0.451 33 V N 1.953 122.055 119.914 0.314 0.000 2.383 33 V HA 0.219 4.339 4.120 0.000 0.000 0.275 33 V C 0.332 176.573 176.094 0.245 0.000 1.036 33 V CA -0.803 61.651 62.300 0.257 0.000 0.889 33 V CB 1.075 32.994 31.823 0.160 0.000 0.985 33 V HN 0.719 nan 8.190 nan 0.000 0.459 34 E N 3.072 123.336 120.200 0.106 0.000 2.344 34 E HA 0.159 4.510 4.350 0.000 0.000 0.270 34 E C 0.717 177.190 176.600 -0.212 0.000 1.021 34 E CA 0.281 56.494 56.400 -0.311 0.000 0.887 34 E CB 0.969 30.496 29.700 -0.289 0.000 0.997 34 E HN 0.880 nan 8.360 nan 0.000 0.429 35 T N 0.606 114.985 114.554 -0.293 0.000 3.004 35 T HA 0.452 4.802 4.350 0.000 0.000 0.266 35 T C 0.443 175.039 174.700 -0.173 0.000 0.986 35 T CA 0.038 61.961 62.100 -0.295 0.000 0.902 35 T CB 0.850 69.323 68.868 -0.659 0.000 1.118 35 T HN 0.501 nan 8.240 nan 0.000 0.522 36 G N 0.634 109.352 108.800 -0.137 0.000 2.328 36 G HA2 0.562 4.522 3.960 0.000 0.000 0.295 36 G HA3 0.562 4.522 3.960 0.000 0.000 0.295 36 G C -2.202 172.692 174.900 -0.008 0.000 1.413 36 G CA -1.233 43.829 45.100 -0.064 0.000 0.817 36 G HN 0.310 nan 8.290 nan 0.000 0.546 37 R N 0.643 121.140 120.500 -0.005 0.000 2.518 37 R HA 0.409 4.749 4.340 0.000 0.000 0.287 37 R C -1.265 175.063 176.300 0.047 0.000 1.135 37 R CA -0.852 55.295 56.100 0.078 0.000 0.967 37 R CB 1.969 32.290 30.300 0.036 0.000 1.212 37 R HN 0.800 nan 8.270 nan 0.000 0.422 38 D N 0.502 120.977 120.400 0.124 0.000 2.466 38 D HA 0.101 4.741 4.640 0.000 0.000 0.262 38 D C 0.245 176.578 176.300 0.055 0.000 1.177 38 D CA -0.544 53.495 54.000 0.065 0.000 1.035 38 D CB 0.734 41.602 40.800 0.114 0.000 1.105 38 D HN 0.248 nan 8.370 nan 0.000 0.551 39 D N -0.556 119.862 120.400 0.031 0.000 2.149 39 D HA -0.181 4.459 4.640 0.000 0.000 0.198 39 D C 1.714 178.033 176.300 0.032 0.000 0.990 39 D CA 1.268 55.282 54.000 0.024 0.000 0.839 39 D CB -0.112 40.695 40.800 0.013 0.000 0.948 39 D HN 0.545 nan 8.370 nan 0.000 0.460 40 Q N -0.474 119.352 119.800 0.043 0.000 2.437 40 Q HA 0.060 4.400 4.340 0.000 0.000 0.210 40 Q C 1.168 177.189 176.000 0.035 0.000 0.972 40 Q CA 0.872 56.698 55.803 0.038 0.000 0.903 40 Q CB 0.236 29.000 28.738 0.043 0.000 0.967 40 Q HN 0.388 nan 8.270 nan 0.000 0.486 41 G N 1.061 109.889 108.800 0.046 0.000 2.144 41 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 41 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 41 G C -0.279 174.645 174.900 0.041 0.000 0.988 41 G CA -0.362 44.763 45.100 0.041 0.000 0.659 41 G HN 0.184 nan 8.290 nan 0.000 0.522 42 R N -0.491 120.043 120.500 0.056 0.000 2.459 42 R HA 0.639 4.979 4.340 0.000 0.000 0.281 42 R C -0.092 176.254 176.300 0.077 0.000 1.050 42 R CA -0.540 55.560 56.100 -0.000 0.000 1.055 42 R CB 1.910 32.146 30.300 -0.107 0.000 1.045 42 R HN 0.088 nan 8.270 nan 0.000 0.495 43 V N 3.721 123.629 119.914 -0.009 0.000 2.448 43 V HA 0.315 4.435 4.120 0.000 0.000 0.295 43 V C -1.013 175.029 176.094 -0.087 0.000 1.025 43 V CA -0.813 61.499 62.300 0.021 0.000 0.859 43 V CB 1.002 32.829 31.823 0.007 0.000 0.988 43 V HN 0.552 nan 8.190 nan 0.000 0.431 44 Y N 4.386 124.531 120.300 -0.258 0.000 2.361 44 Y HA 0.752 5.302 4.550 0.000 0.000 0.332 44 Y C -0.247 175.379 175.900 -0.458 0.000 1.101 44 Y CA -1.159 56.821 58.100 -0.199 0.000 1.137 44 Y CB 1.226 39.649 38.460 -0.062 0.000 1.207 44 Y HN 0.487 nan 8.280 nan 0.000 0.463 45 F N 1.018 121.039 119.950 0.119 0.000 2.613 45 F HA 0.647 5.174 4.527 0.000 0.000 0.314 45 F C -0.568 175.285 175.800 0.089 0.000 1.075 45 F CA -1.296 56.752 58.000 0.080 0.000 0.945 45 F CB 2.402 41.454 39.000 0.087 0.000 1.310 45 F HN 0.328 nan 8.300 nan 0.000 0.467 46 K N 0.029 120.595 120.400 0.276 0.000 2.508 46 K HA 0.745 5.065 4.320 0.000 0.000 0.260 46 K C -1.686 175.027 176.600 0.188 0.000 0.949 46 K CA -0.745 55.659 56.287 0.196 0.000 0.834 46 K CB 1.611 34.172 32.500 0.101 0.000 1.365 46 K HN 0.620 nan 8.250 nan 0.000 0.437 47 C N 2.378 121.768 119.300 0.149 0.000 2.657 47 C HA 0.143 4.603 4.460 0.000 0.000 0.404 47 C C 2.007 177.040 174.990 0.071 0.000 1.291 47 C CA -0.568 58.511 59.018 0.102 0.000 2.218 47 C CB -0.340 27.424 27.740 0.040 0.000 2.687 47 C HN 1.109 nan 8.230 nan 0.000 0.634 48 W N 1.395 122.738 121.300 0.073 0.000 2.338 48 W HA -0.121 4.539 4.660 0.000 0.000 0.304 48 W C 1.089 177.651 176.519 0.071 0.000 1.212 48 W CA 1.821 59.205 57.345 0.065 0.000 1.264 48 W CB -0.839 28.657 29.460 0.060 0.000 1.142 48 W HN 0.648 nan 8.180 nan 0.000 0.512 49 D N 0.909 120.666 120.400 -1.071 0.000 2.363 49 D HA -0.014 4.626 4.640 0.000 0.000 0.220 49 D C 0.410 176.484 176.300 -0.376 0.000 0.994 49 D CA 0.413 53.801 54.000 -1.019 0.000 0.890 49 D CB -0.029 39.837 40.800 -1.557 0.000 0.906 49 D HN 0.291 nan 8.370 nan 0.000 0.530 50 E N -0.592 119.475 120.200 -0.221 0.000 2.376 50 E HA 0.262 4.612 4.350 0.000 0.000 0.254 50 E C 1.090 177.679 176.600 -0.018 0.000 1.213 50 E CA -0.227 56.122 56.400 -0.084 0.000 0.945 50 E CB 0.962 30.650 29.700 -0.020 0.000 1.057 50 E HN 0.036 nan 8.360 nan 0.000 0.479 51 R N 0.124 120.635 120.500 0.018 0.000 2.394 51 R HA 0.126 4.466 4.340 0.000 0.000 0.220 51 R C -0.454 175.891 176.300 0.075 0.000 0.887 51 R CA -0.115 56.012 56.100 0.045 0.000 1.034 51 R CB 0.526 30.850 30.300 0.040 0.000 1.179 51 R HN 0.415 nan 8.270 nan 0.000 0.561 52 D N 0.037 120.493 120.400 0.093 0.000 2.294 52 D HA 0.035 4.675 4.640 0.000 0.000 0.250 52 D C 0.850 177.245 176.300 0.159 0.000 1.058 52 D CA -0.201 53.882 54.000 0.139 0.000 0.950 52 D CB 0.745 41.648 40.800 0.170 0.000 1.158 52 D HN 0.006 nan 8.370 nan 0.000 0.453 53 H N 0.475 119.594 119.070 0.082 0.000 2.394 53 H HA -0.148 4.408 4.556 0.000 0.000 0.297 53 H C -0.098 175.298 175.328 0.114 0.000 1.113 53 H CA 1.408 57.497 56.048 0.068 0.000 1.277 53 H CB 0.478 30.252 29.762 0.020 0.000 1.370 53 H HN 0.355 nan 8.280 nan 0.000 0.506 54 S N -1.956 113.881 115.700 0.229 0.000 2.547 54 S HA 0.350 4.821 4.470 0.000 0.000 0.270 54 S C 0.345 175.094 174.600 0.247 0.000 1.150 54 S CA -0.330 58.009 58.200 0.231 0.000 0.850 54 S CB 1.393 64.825 63.200 0.387 0.000 1.118 54 S HN 0.405 nan 8.310 nan 0.000 0.461 55 C N -0.509 118.940 119.300 0.248 0.000 4.111 55 C HA 0.570 5.030 4.460 0.000 0.000 0.443 55 C C -0.536 174.624 174.990 0.282 0.000 1.586 55 C CA -0.347 58.811 59.018 0.234 0.000 2.085 55 C CB -1.232 26.625 27.740 0.196 0.000 3.126 55 C HN 0.832 nan 8.230 nan 0.000 0.684 56 Y N 1.520 121.895 120.300 0.125 0.000 2.354 56 Y HA 0.765 5.315 4.550 0.000 0.000 0.330 56 Y C -1.200 174.694 175.900 -0.010 0.000 1.011 56 Y CA -1.116 57.016 58.100 0.053 0.000 1.099 56 Y CB 1.114 39.629 38.460 0.093 0.000 1.179 56 Y HN 0.186 nan 8.280 nan 0.000 0.442 57 I N 6.804 127.116 120.570 -0.429 0.000 2.498 57 I HA 0.481 4.651 4.170 0.000 0.000 0.290 57 I C -0.573 175.237 176.117 -0.511 0.000 1.032 57 I CA -0.799 60.217 61.300 -0.472 0.000 1.073 57 I CB 1.743 39.321 38.000 -0.704 0.000 1.251 57 I HN 0.479 nan 8.210 nan 0.000 0.426 58 I N 2.452 122.847 120.570 -0.291 0.000 2.493 58 I HA 0.772 4.942 4.170 0.000 0.000 0.298 58 I C -0.507 175.516 176.117 -0.157 0.000 0.998 58 I CA -0.773 60.398 61.300 -0.214 0.000 1.137 58 I CB 1.890 39.870 38.000 -0.033 0.000 1.310 58 I HN 0.635 nan 8.210 nan 0.000 0.445 59 R N 4.165 124.585 120.500 -0.134 0.000 2.538 59 R HA 0.290 4.630 4.340 0.000 0.000 0.292 59 R C -0.888 175.387 176.300 -0.041 0.000 1.008 59 R CA -0.546 55.501 56.100 -0.089 0.000 0.896 59 R CB 1.898 32.127 30.300 -0.118 0.000 1.187 59 R HN 0.891 nan 8.270 nan 0.000 0.440 60 E N 3.011 123.205 120.200 -0.011 0.000 2.376 60 E HA 0.343 4.693 4.350 0.000 0.000 0.266 60 E C -1.313 175.284 176.600 -0.006 0.000 1.009 60 E CA 0.140 56.541 56.400 0.003 0.000 0.902 60 E CB 0.914 30.623 29.700 0.015 0.000 0.972 60 E HN 0.640 nan 8.360 nan 0.000 0.439 61 A N 3.994 126.810 122.820 -0.005 0.000 2.602 61 A HA 0.279 4.599 4.320 0.000 0.000 0.290 61 A C -0.379 177.203 177.584 -0.004 0.000 1.114 61 A CA -0.696 51.337 52.037 -0.007 0.000 0.683 61 A CB 1.204 20.196 19.000 -0.014 0.000 1.281 61 A HN 0.678 nan 8.150 nan 0.000 0.416 62 D N 0.292 120.690 120.400 -0.003 0.000 2.269 62 D HA 0.110 4.750 4.640 0.000 0.000 0.208 62 D C 0.353 176.649 176.300 -0.006 0.000 0.963 62 D CA 1.866 55.864 54.000 -0.003 0.000 0.864 62 D CB 0.127 40.927 40.800 -0.001 0.000 0.936 62 D HN 0.443 nan 8.370 nan 0.000 0.505 63 T N -0.144 114.406 114.554 -0.006 0.000 2.906 63 T HA 0.694 5.044 4.350 0.000 0.000 0.295 63 T C -0.317 174.377 174.700 -0.009 0.000 1.061 63 T CA -0.824 61.272 62.100 -0.007 0.000 1.000 63 T CB 2.473 71.340 68.868 -0.001 0.000 1.103 63 T HN -0.002 nan 8.240 nan 0.000 0.486 64 A N 0.962 123.777 122.820 -0.009 0.000 2.257 64 A HA 0.989 5.309 4.320 0.000 0.000 0.289 64 A C 0.769 178.352 177.584 -0.002 0.000 1.095 64 A CA 0.321 52.355 52.037 -0.005 0.000 0.836 64 A CB -0.011 18.987 19.000 -0.004 0.000 1.111 64 A HN 1.634 nan 8.150 nan 0.000 0.497 65 G N -1.487 107.314 108.800 0.000 0.000 2.331 65 G HA2 0.278 4.238 3.960 0.000 0.000 0.402 65 G HA3 0.278 4.238 3.960 0.000 0.000 0.402 65 G C -0.963 173.922 174.900 -0.025 0.000 1.275 65 G CA -0.260 44.841 45.100 0.000 0.000 1.003 65 G HN 1.386 nan 8.290 nan 0.000 0.500 66 I N 0.523 121.084 120.570 -0.015 0.000 2.392 66 I HA 0.439 4.609 4.170 0.000 0.000 0.295 66 I C 0.406 176.499 176.117 -0.039 0.000 0.985 66 I CA -1.022 60.248 61.300 -0.052 0.000 1.221 66 I CB 1.388 39.379 38.000 -0.015 0.000 1.366 66 I HN 0.585 nan 8.210 nan 0.000 0.467 67 D N 6.695 127.009 120.400 -0.143 0.000 2.149 67 D HA 0.083 4.723 4.640 0.000 0.000 0.206 67 D C -0.443 175.921 176.300 0.106 0.000 0.967 67 D CA 1.655 55.613 54.000 -0.071 0.000 0.848 67 D CB 0.230 40.906 40.800 -0.207 0.000 0.998 67 D HN 0.427 nan 8.370 nan 0.000 0.474 68 F N -2.229 117.744 119.950 0.039 0.000 2.770 68 F HA 0.522 5.049 4.527 0.000 0.000 0.313 68 F C -1.794 174.108 175.800 0.170 0.000 1.154 68 F CA -1.763 56.292 58.000 0.092 0.000 0.923 68 F CB 0.937 39.969 39.000 0.053 0.000 1.301 68 F HN -0.248 nan 8.300 nan 0.000 0.449 69 F N 1.208 121.330 119.950 0.287 0.000 2.536 69 F HA 0.814 5.341 4.527 0.000 0.000 0.322 69 F C -0.189 175.689 175.800 0.129 0.000 1.144 69 F CA -0.586 57.487 58.000 0.121 0.000 0.924 69 F CB 1.841 40.822 39.000 -0.032 0.000 1.181 69 F HN 0.944 nan 8.300 nan 0.000 0.438 70 G N 4.540 113.141 108.800 -0.331 0.000 2.453 70 G HA2 0.611 4.571 3.960 0.000 0.000 0.323 70 G HA3 0.611 4.571 3.960 0.000 0.000 0.323 70 G C -1.972 172.533 174.900 -0.658 0.000 1.198 70 G CA -0.539 44.384 45.100 -0.296 0.000 0.959 70 G HN 0.472 nan 8.290 nan 0.000 0.482 71 F N 0.499 120.363 119.950 -0.142 0.000 2.492 71 F HA 0.508 5.036 4.527 0.000 0.000 0.327 71 F C 0.566 176.065 175.800 -0.503 0.000 1.079 71 F CA -0.973 56.919 58.000 -0.180 0.000 0.967 71 F CB 2.442 41.492 39.000 0.084 0.000 1.169 71 F HN 0.101 nan 8.300 nan 0.000 0.472 72 K N 2.870 123.014 120.400 -0.426 0.000 2.172 72 K HA 0.567 4.887 4.320 0.000 0.000 0.276 72 K C -0.958 175.477 176.600 -0.276 0.000 1.013 72 K CA -0.272 55.566 56.287 -0.748 0.000 0.913 72 K CB 1.406 33.578 32.500 -0.547 0.000 1.055 72 K HN 0.607 nan 8.250 nan 0.000 0.461 73 V N 1.902 121.675 119.914 -0.236 0.000 2.994 73 V HA 0.282 4.402 4.120 0.000 0.000 0.318 73 V C 1.455 177.511 176.094 -0.063 0.000 1.085 73 V CA -0.888 61.359 62.300 -0.088 0.000 0.998 73 V CB 1.375 33.175 31.823 -0.039 0.000 1.063 73 V HN 0.782 nan 8.190 nan 0.000 0.447 74 L N 1.424 122.629 121.223 -0.031 0.000 2.021 74 L HA 0.017 4.357 4.340 0.000 0.000 0.215 74 L C 0.689 177.557 176.870 -0.003 0.000 1.074 74 L CA 2.902 57.733 54.840 -0.014 0.000 0.760 74 L CB -0.727 41.328 42.059 -0.006 0.000 0.889 74 L HN 1.234 nan 8.230 nan 0.000 0.433 75 D N -5.542 114.859 120.400 0.003 0.000 2.713 75 D HA 0.142 4.782 4.640 0.000 0.000 0.306 75 D C 0.335 176.648 176.300 0.021 0.000 1.299 75 D CA -0.592 53.417 54.000 0.015 0.000 0.823 75 D CB 0.384 41.193 40.800 0.015 0.000 1.353 75 D HN -0.190 nan 8.370 nan 0.000 0.447 76 K N -0.276 120.141 120.400 0.028 0.000 2.063 76 K HA -0.092 4.228 4.320 0.000 0.000 0.208 76 K C 1.981 178.595 176.600 0.024 0.000 1.048 76 K CA 1.806 58.112 56.287 0.031 0.000 0.928 76 K CB -0.419 32.099 32.500 0.031 0.000 0.713 76 K HN 0.456 nan 8.250 nan 0.000 0.442 77 A N 0.976 123.807 122.820 0.018 0.000 1.908 77 A HA -0.183 4.137 4.320 0.000 0.000 0.218 77 A C 2.243 179.835 177.584 0.012 0.000 1.181 77 A CA 2.165 54.211 52.037 0.014 0.000 0.627 77 A CB -1.007 18.000 19.000 0.011 0.000 0.818 77 A HN 0.279 nan 8.150 nan 0.000 0.445 78 T N -0.067 114.493 114.554 0.011 0.000 2.777 78 T HA -0.114 4.236 4.350 0.000 0.000 0.266 78 T C 1.825 176.532 174.700 0.012 0.000 1.040 78 T CA 1.424 63.529 62.100 0.008 0.000 1.141 78 T CB -0.348 68.523 68.868 0.004 0.000 0.868 78 T HN 0.330 nan 8.240 nan 0.000 0.444 79 L N 1.456 122.691 121.223 0.021 0.000 2.042 79 L HA -0.082 4.258 4.340 0.000 0.000 0.210 79 L C 2.385 179.272 176.870 0.028 0.000 1.076 79 L CA 1.783 56.642 54.840 0.033 0.000 0.749 79 L CB -0.485 41.604 42.059 0.049 0.000 0.893 79 L HN 0.057 nan 8.230 nan 0.000 0.432 80 E N -0.107 120.107 120.200 0.023 0.000 2.051 80 E HA -0.264 4.086 4.350 0.000 0.000 0.192 80 E C 2.193 178.798 176.600 0.007 0.000 0.991 80 E CA 1.245 57.655 56.400 0.017 0.000 0.799 80 E CB -0.304 29.405 29.700 0.015 0.000 0.748 80 E HN 0.344 nan 8.360 nan 0.000 0.449 81 K N 0.847 121.249 120.400 0.004 0.000 2.032 81 K HA -0.125 4.195 4.320 0.000 0.000 0.209 81 K C 2.003 178.594 176.600 -0.016 0.000 1.048 81 K CA 0.723 57.007 56.287 -0.004 0.000 0.927 81 K CB -0.431 32.067 32.500 -0.002 0.000 0.712 81 K HN -0.015 nan 8.250 nan 0.000 0.441 82 L N 1.400 122.613 121.223 -0.017 0.000 2.046 82 L HA -0.150 4.191 4.340 0.000 0.000 0.208 82 L C 2.055 178.888 176.870 -0.061 0.000 1.077 82 L CA 1.940 56.755 54.840 -0.041 0.000 0.747 82 L CB -1.245 40.801 42.059 -0.022 0.000 0.896 82 L HN 0.351 nan 8.230 nan 0.000 0.432 83 D N -0.626 119.758 120.400 -0.026 0.000 2.123 83 D HA -0.167 4.474 4.640 0.000 0.000 0.196 83 D C 2.135 178.413 176.300 -0.037 0.000 0.992 83 D CA 1.401 55.387 54.000 -0.025 0.000 0.833 83 D CB 0.213 41.019 40.800 0.011 0.000 0.954 83 D HN 0.255 nan 8.370 nan 0.000 0.455 84 A N 0.528 123.334 122.820 -0.024 0.000 1.873 84 A HA -0.159 4.161 4.320 0.000 0.000 0.215 84 A C 1.930 179.498 177.584 -0.027 0.000 1.186 84 A CA 1.837 53.863 52.037 -0.019 0.000 0.616 84 A CB -0.512 18.482 19.000 -0.010 0.000 0.823 84 A HN 0.187 nan 8.150 nan 0.000 0.442 85 D N 0.065 120.442 120.400 -0.039 0.000 2.178 85 D HA -0.085 4.555 4.640 0.000 0.000 0.202 85 D C 1.939 178.202 176.300 -0.062 0.000 0.974 85 D CA 0.825 54.801 54.000 -0.040 0.000 0.841 85 D CB -0.302 40.466 40.800 -0.054 0.000 0.953 85 D HN 0.446 nan 8.370 nan 0.000 0.478 86 L N 0.501 121.643 121.223 -0.136 0.000 2.056 86 L HA -0.190 4.150 4.340 0.000 0.000 0.207 86 L C 2.542 179.356 176.870 -0.093 0.000 1.078 86 L CA 1.178 55.883 54.840 -0.225 0.000 0.749 86 L CB -0.264 41.560 42.059 -0.391 0.000 0.901 86 L HN -0.007 nan 8.230 nan 0.000 0.433 87 Q N -0.542 119.224 119.800 -0.057 0.000 2.083 87 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 87 Q C 2.448 178.449 176.000 0.002 0.000 0.969 87 Q CA 1.297 57.088 55.803 -0.020 0.000 0.838 87 Q CB -0.242 28.487 28.738 -0.015 0.000 0.900 87 Q HN 0.525 nan 8.270 nan 0.000 0.436 88 A N 0.418 123.242 122.820 0.007 0.000 1.948 88 A HA -0.243 4.077 4.320 0.000 0.000 0.220 88 A C 1.874 179.472 177.584 0.024 0.000 1.177 88 A CA 1.425 53.469 52.037 0.011 0.000 0.636 88 A CB -0.830 18.178 19.000 0.014 0.000 0.815 88 A HN 0.511 nan 8.150 nan 0.000 0.449 89 Y N -0.416 119.835 120.300 -0.081 0.000 2.352 89 Y HA 0.164 4.714 4.550 0.000 0.000 0.292 89 Y C 1.724 177.582 175.900 -0.070 0.000 1.136 89 Y CA 1.576 59.627 58.100 -0.082 0.000 1.227 89 Y CB 0.042 38.430 38.460 -0.120 0.000 0.991 89 Y HN 0.468 nan 8.280 nan 0.000 0.545 90 G N -0.768 108.034 108.800 0.003 0.000 2.273 90 G HA2 -0.155 3.805 3.960 0.000 0.000 0.162 90 G HA3 -0.155 3.805 3.960 0.000 0.000 0.162 90 G C -0.244 174.667 174.900 0.019 0.000 1.006 90 G CA -0.072 45.002 45.100 -0.043 0.000 0.704 90 G HN 0.200 nan 8.290 nan 0.000 0.487 91 L N 2.068 123.321 121.223 0.051 0.000 2.399 91 L HA 0.646 4.986 4.340 0.000 0.000 0.266 91 L C 1.135 178.016 176.870 0.018 0.000 1.114 91 L CA -0.164 54.694 54.840 0.030 0.000 0.804 91 L CB 1.538 43.564 42.059 -0.055 0.000 1.146 91 L HN 0.306 nan 8.230 nan 0.000 0.451 92 T N -1.609 112.976 114.554 0.051 0.000 2.795 92 T HA 0.543 4.893 4.350 0.000 0.000 0.282 92 T C -0.122 174.630 174.700 0.088 0.000 0.980 92 T CA -0.724 61.408 62.100 0.053 0.000 1.012 92 T CB 1.274 70.175 68.868 0.054 0.000 0.936 92 T HN 0.681 nan 8.240 nan 0.000 0.457 93 T N -0.257 114.340 114.554 0.072 0.000 2.912 93 T HA 0.760 5.110 4.350 0.000 0.000 0.288 93 T C -0.225 174.525 174.700 0.083 0.000 1.030 93 T CA -0.862 61.303 62.100 0.110 0.000 1.020 93 T CB 1.579 70.498 68.868 0.085 0.000 1.056 93 T HN 0.942 nan 8.240 nan 0.000 0.480 94 T N -0.221 114.387 114.554 0.090 0.000 2.879 94 T HA 0.612 4.963 4.350 0.000 0.000 0.290 94 T C -0.488 174.239 174.700 0.045 0.000 0.993 94 T CA -0.998 61.134 62.100 0.053 0.000 0.975 94 T CB 1.527 70.418 68.868 0.039 0.000 0.981 94 T HN 0.678 nan 8.240 nan 0.000 0.439 95 R N 2.410 122.930 120.500 0.034 0.000 2.216 95 R HA 0.536 4.876 4.340 0.000 0.000 0.332 95 R C -0.803 175.503 176.300 0.010 0.000 1.056 95 R CA -0.856 55.261 56.100 0.029 0.000 0.901 95 R CB -0.350 29.967 30.300 0.029 0.000 1.039 95 R HN 0.644 nan 8.270 nan 0.000 0.456 96 I N 8.263 128.831 120.570 -0.003 0.000 2.342 96 I HA 0.263 4.433 4.170 0.000 0.000 0.291 96 I C -1.753 174.357 176.117 -0.012 0.000 1.010 96 I CA -2.450 58.834 61.300 -0.026 0.000 1.308 96 I CB 1.166 39.121 38.000 -0.075 0.000 1.400 96 I HN 0.607 nan 8.210 nan 0.000 0.488 97 P HA 0.074 nan 4.420 nan 0.000 0.268 97 P C -0.672 176.622 177.300 -0.009 0.000 1.208 97 P CA -0.379 62.718 63.100 -0.005 0.000 0.777 97 P CB 0.534 32.230 31.700 -0.006 0.000 0.875 98 A N 1.797 124.615 122.820 -0.004 0.000 2.445 98 A HA 0.459 4.779 4.320 0.000 0.000 0.242 98 A C 1.541 179.111 177.584 -0.022 0.000 1.075 98 A CA 0.617 52.648 52.037 -0.010 0.000 0.777 98 A CB -1.190 17.808 19.000 -0.002 0.000 1.013 98 A HN 0.871 nan 8.150 nan 0.000 0.493 99 G N 0.098 108.875 108.800 -0.038 0.000 2.267 99 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 99 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 99 G C 1.067 175.945 174.900 -0.037 0.000 0.998 99 G CA 0.866 45.936 45.100 -0.049 0.000 0.620 99 G HN 0.857 nan 8.290 nan 0.000 0.529 100 E N 0.106 120.292 120.200 -0.023 0.000 2.160 100 E HA -0.001 4.349 4.350 0.000 0.000 0.195 100 E C 1.199 177.808 176.600 0.016 0.000 0.991 100 E CA 0.820 57.215 56.400 -0.009 0.000 0.810 100 E CB -0.076 29.614 29.700 -0.017 0.000 0.742 100 E HN 0.621 nan 8.360 nan 0.000 0.466 101 M N 0.890 120.495 119.600 0.008 0.000 2.364 101 M HA 0.273 4.753 4.480 0.000 0.000 0.334 101 M C -0.419 175.859 176.300 -0.035 0.000 1.107 101 M CA -0.746 54.602 55.300 0.080 0.000 0.988 101 M CB 2.027 34.664 32.600 0.061 0.000 1.673 101 M HN -0.143 nan 8.290 nan 0.000 0.441 102 L N 4.187 125.313 121.223 -0.163 0.000 2.559 102 L HA -0.074 4.266 4.340 0.000 0.000 0.282 102 L C 0.867 177.468 176.870 -0.447 0.000 1.232 102 L CA 0.191 54.772 54.840 -0.432 0.000 0.885 102 L CB -0.002 41.552 42.059 -0.843 0.000 1.131 102 L HN 0.773 nan 8.230 nan 0.000 0.498 103 E N 0.070 120.031 120.200 -0.398 0.000 2.805 103 E HA -0.204 4.146 4.350 0.000 0.000 0.266 103 E C -0.135 176.348 176.600 -0.195 0.000 1.092 103 E CA 1.169 57.356 56.400 -0.354 0.000 0.781 103 E CB -1.743 27.556 29.700 -0.668 0.000 1.379 103 E HN 0.756 nan 8.360 nan 0.000 0.433 104 T N -0.056 114.412 114.554 -0.143 0.000 2.807 104 T HA 0.562 4.912 4.350 0.000 0.000 0.279 104 T C 0.752 175.419 174.700 -0.055 0.000 0.993 104 T CA -0.139 61.900 62.100 -0.102 0.000 0.970 104 T CB 2.040 70.827 68.868 -0.134 0.000 0.950 104 T HN 0.227 nan 8.240 nan 0.000 0.441 105 G N 1.537 110.336 108.800 -0.003 0.000 2.631 105 G HA2 0.362 4.323 3.960 0.000 0.000 0.271 105 G HA3 0.362 4.323 3.960 0.000 0.000 0.271 105 G C 0.064 174.985 174.900 0.036 0.000 1.302 105 G CA -0.675 44.445 45.100 0.034 0.000 1.002 105 G HN 0.874 nan 8.290 nan 0.000 0.519 106 E N -1.048 119.181 120.200 0.049 0.000 2.408 106 E HA 0.374 4.725 4.350 0.000 0.000 0.259 106 E C -0.407 176.244 176.600 0.086 0.000 1.110 106 E CA -0.017 56.410 56.400 0.045 0.000 0.929 106 E CB 0.709 30.432 29.700 0.039 0.000 0.971 106 E HN 0.379 nan 8.360 nan 0.000 0.438 107 R N 1.067 121.606 120.500 0.066 0.000 2.744 107 R HA 0.409 4.749 4.340 0.000 0.000 0.279 107 R C -1.303 175.047 176.300 0.084 0.000 0.977 107 R CA -0.999 55.165 56.100 0.106 0.000 0.906 107 R CB 2.389 32.735 30.300 0.077 0.000 1.197 107 R HN 0.357 nan 8.270 nan 0.000 0.463 108 V N 3.170 123.161 119.914 0.128 0.000 2.334 108 V HA 0.322 4.442 4.120 0.000 0.000 0.267 108 V C 0.164 176.369 176.094 0.184 0.000 1.040 108 V CA -0.340 62.046 62.300 0.144 0.000 0.866 108 V CB 0.819 32.737 31.823 0.160 0.000 1.019 108 V HN 0.565 nan 8.190 nan 0.000 0.468 109 R N 5.204 125.781 120.500 0.129 0.000 2.604 109 R HA 0.788 5.128 4.340 0.000 0.000 0.287 109 R C -1.235 175.191 176.300 0.210 0.000 0.970 109 R CA -0.425 55.716 56.100 0.068 0.000 0.946 109 R CB 1.609 31.876 30.300 -0.055 0.000 1.127 109 R HN 0.626 nan 8.270 nan 0.000 0.473 110 F N -0.838 119.143 119.950 0.052 0.000 2.693 110 F HA 0.435 4.962 4.527 0.000 0.000 0.309 110 F C -1.458 174.394 175.800 0.087 0.000 1.129 110 F CA -1.157 56.873 58.000 0.051 0.000 0.948 110 F CB 1.348 40.364 39.000 0.027 0.000 1.315 110 F HN 0.471 nan 8.300 nan 0.000 0.447 111 E N 2.204 122.555 120.200 0.252 0.000 2.179 111 E HA 0.591 4.941 4.350 0.000 0.000 0.275 111 E C -1.331 175.434 176.600 0.275 0.000 0.945 111 E CA -0.778 55.724 56.400 0.170 0.000 0.792 111 E CB 1.614 31.389 29.700 0.126 0.000 1.125 111 E HN 0.753 nan 8.360 nan 0.000 0.397 112 L N 4.863 126.233 121.223 0.246 0.000 2.454 112 L HA 0.288 4.628 4.340 0.000 0.000 0.256 112 L C -1.660 175.314 176.870 0.173 0.000 1.136 112 L CA -1.920 53.076 54.840 0.260 0.000 0.804 112 L CB 0.711 42.957 42.059 0.312 0.000 1.181 112 L HN 0.547 nan 8.230 nan 0.000 0.469 113 P HA -0.109 nan 4.420 nan 0.000 0.225 113 P C 1.117 178.471 177.300 0.090 0.000 1.148 113 P CA 0.793 63.946 63.100 0.089 0.000 0.779 113 P CB 0.194 31.932 31.700 0.064 0.000 0.780 114 S N -2.376 113.409 115.700 0.142 0.000 2.562 114 S HA 0.262 4.733 4.470 0.000 0.000 0.221 114 S C 1.733 176.351 174.600 0.031 0.000 0.975 114 S CA 0.569 58.884 58.200 0.193 0.000 0.918 114 S CB -0.928 62.532 63.200 0.433 0.000 0.772 114 S HN 0.266 nan 8.310 nan 0.000 0.531 115 G N 0.644 109.452 108.800 0.013 0.000 2.213 115 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 115 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 115 G C -0.137 174.672 174.900 -0.152 0.000 0.991 115 G CA 0.037 45.076 45.100 -0.102 0.000 0.629 115 G HN 0.712 nan 8.290 nan 0.000 0.517 116 H N 0.212 119.381 119.070 0.165 0.000 2.652 116 H HA 0.616 5.172 4.556 0.000 0.000 0.349 116 H C 0.741 176.147 175.328 0.131 0.000 1.099 116 H CA -0.122 56.025 56.048 0.164 0.000 1.417 116 H CB 0.856 30.750 29.762 0.220 0.000 1.457 116 H HN 0.251 nan 8.280 nan 0.000 0.568 117 L N 4.112 125.465 121.223 0.217 0.000 2.264 117 L HA 0.283 4.623 4.340 0.000 0.000 0.289 117 L C -0.456 176.467 176.870 0.088 0.000 1.044 117 L CA -0.455 54.447 54.840 0.103 0.000 0.807 117 L CB 0.549 42.690 42.059 0.137 0.000 1.192 117 L HN 0.436 nan 8.230 nan 0.000 0.425 118 I N 2.811 123.235 120.570 -0.243 0.000 2.493 118 I HA 0.443 4.613 4.170 0.000 0.000 0.298 118 I C 0.046 175.954 176.117 -0.348 0.000 0.998 118 I CA -0.511 60.658 61.300 -0.218 0.000 1.137 118 I CB 1.925 39.718 38.000 -0.344 0.000 1.310 118 I HN 0.659 nan 8.210 nan 0.000 0.445 119 E N 4.567 124.781 120.200 0.024 0.000 2.277 119 E HA 0.683 5.033 4.350 0.000 0.000 0.266 119 E C -1.508 175.239 176.600 0.245 0.000 0.901 119 E CA -0.961 55.495 56.400 0.093 0.000 0.782 119 E CB 2.973 32.735 29.700 0.104 0.000 1.228 119 E HN 0.131 nan 8.360 nan 0.000 0.424 120 L N 2.094 123.470 121.223 0.256 0.000 2.408 120 L HA 0.485 4.825 4.340 0.000 0.000 0.268 120 L C -1.150 175.862 176.870 0.237 0.000 0.986 120 L CA -0.931 54.044 54.840 0.224 0.000 0.820 120 L CB 0.968 43.154 42.059 0.212 0.000 1.303 120 L HN 0.548 nan 8.230 nan 0.000 0.411 121 Y N 0.213 120.554 120.300 0.068 0.000 2.571 121 Y HA 0.790 5.340 4.550 0.000 0.000 0.341 121 Y C -0.114 175.817 175.900 0.051 0.000 1.076 121 Y CA -0.847 57.286 58.100 0.054 0.000 1.029 121 Y CB 1.441 39.934 38.460 0.056 0.000 1.308 121 Y HN 0.454 nan 8.280 nan 0.000 0.461 122 A N 0.795 123.705 122.820 0.151 0.000 2.167 122 A HA 0.360 4.680 4.320 0.000 0.000 0.208 122 A C -0.049 177.621 177.584 0.143 0.000 1.198 122 A CA 0.147 52.222 52.037 0.064 0.000 0.863 122 A CB -0.003 19.030 19.000 0.055 0.000 0.904 122 A HN 0.767 nan 8.150 nan 0.000 0.484 123 E N -0.261 120.094 120.200 0.258 0.000 2.248 123 E HA 0.587 4.938 4.350 0.000 0.000 0.267 123 E C -1.044 175.707 176.600 0.250 0.000 0.877 123 E CA -0.617 55.908 56.400 0.209 0.000 0.759 123 E CB 2.094 31.864 29.700 0.117 0.000 1.182 123 E HN 0.231 nan 8.360 nan 0.000 0.418 124 K N 1.835 122.355 120.400 0.199 0.000 2.571 124 K HA 0.186 4.506 4.320 0.000 0.000 0.252 124 K C -1.210 175.457 176.600 0.111 0.000 0.956 124 K CA -0.438 55.935 56.287 0.142 0.000 0.822 124 K CB 1.696 34.334 32.500 0.230 0.000 1.286 124 K HN 0.485 nan 8.250 nan 0.000 0.439 125 T N 2.371 116.955 114.554 0.050 0.000 2.891 125 T HA -0.098 4.252 4.350 0.000 0.000 0.296 125 T C 0.163 174.923 174.700 0.099 0.000 1.025 125 T CA 0.154 62.282 62.100 0.047 0.000 1.149 125 T CB -0.026 68.834 68.868 -0.014 0.000 1.007 125 T HN 0.575 nan 8.240 nan 0.000 0.528 126 C N 5.488 124.837 119.300 0.082 0.000 2.394 126 C HA 0.489 4.949 4.460 0.000 0.000 0.362 126 C C 1.591 176.631 174.990 0.083 0.000 1.268 126 C CA -0.444 58.626 59.018 0.086 0.000 1.828 126 C CB -1.457 26.323 27.740 0.066 0.000 2.442 126 C HN 0.846 nan 8.230 nan 0.000 0.549 127 V N 4.445 124.416 119.914 0.095 0.000 3.528 127 V HA 0.604 4.724 4.120 0.000 0.000 0.294 127 V C 1.036 177.172 176.094 0.070 0.000 1.404 127 V CA 0.718 63.069 62.300 0.085 0.000 1.065 127 V CB -1.073 30.810 31.823 0.100 0.000 0.904 127 V HN 1.845 nan 8.190 nan 0.000 0.435 128 G N 2.463 111.304 108.800 0.069 0.000 2.757 128 G HA2 -0.248 3.712 3.960 0.000 0.000 0.638 128 G HA3 -0.248 3.712 3.960 0.000 0.000 0.638 128 G C -0.032 174.917 174.900 0.082 0.000 1.344 128 G CA 0.037 45.178 45.100 0.068 0.000 0.855 128 G HN 1.137 nan 8.290 nan 0.000 0.537 129 N N -0.119 118.642 118.700 0.101 0.000 2.273 129 N HA 0.411 5.151 4.740 0.000 0.000 0.231 129 N C 1.480 177.132 175.510 0.237 0.000 1.134 129 N CA 0.447 53.591 53.050 0.156 0.000 0.856 129 N CB 0.763 39.324 38.487 0.123 0.000 1.068 129 N HN 2.291 nan 8.380 nan 0.000 0.510 130 G N 0.739 109.632 108.800 0.156 0.000 2.184 130 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 130 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 130 G C -0.064 174.904 174.900 0.112 0.000 0.975 130 G CA 0.393 45.571 45.100 0.130 0.000 0.642 130 G HN 0.413 nan 8.290 nan 0.000 0.536 131 I N 0.829 121.477 120.570 0.129 0.000 2.562 131 I HA 0.503 4.673 4.170 0.000 0.000 0.301 131 I C 0.966 177.122 176.117 0.065 0.000 1.003 131 I CA -0.815 60.544 61.300 0.097 0.000 1.127 131 I CB 1.922 40.007 38.000 0.142 0.000 1.304 131 I HN 0.126 nan 8.210 nan 0.000 0.446 132 S N 2.666 118.389 115.700 0.038 0.000 2.563 132 S HA -0.047 4.423 4.470 0.000 0.000 0.284 132 S C 0.962 175.582 174.600 0.033 0.000 1.331 132 S CA 0.107 58.323 58.200 0.028 0.000 1.047 132 S CB 0.556 63.763 63.200 0.011 0.000 0.859 132 S HN 0.761 nan 8.310 nan 0.000 0.514 133 E N 2.146 122.364 120.200 0.030 0.000 2.478 133 E HA 0.133 4.483 4.350 0.000 0.000 0.194 133 E C -0.039 176.575 176.600 0.023 0.000 1.045 133 E CA 0.024 56.443 56.400 0.030 0.000 0.868 133 E CB 0.488 30.205 29.700 0.029 0.000 0.885 133 E HN 0.401 nan 8.360 nan 0.000 0.505 134 V N 1.643 121.567 119.914 0.017 0.000 2.448 134 V HA 0.224 4.344 4.120 0.000 0.000 0.295 134 V C -1.056 175.042 176.094 0.008 0.000 1.025 134 V CA -0.738 61.569 62.300 0.012 0.000 0.859 134 V CB 1.292 33.120 31.823 0.009 0.000 0.988 134 V HN 0.323 nan 8.190 nan 0.000 0.431 135 N N 4.706 123.411 118.700 0.007 0.000 2.696 135 N HA -0.105 4.635 4.740 0.000 0.000 0.256 135 N C -2.278 173.231 175.510 -0.002 0.000 1.031 135 N CA 0.977 54.028 53.050 0.001 0.000 0.730 135 N CB -0.992 37.491 38.487 -0.005 0.000 0.894 135 N HN 0.741 nan 8.380 nan 0.000 0.544 136 P HA 0.276 nan 4.420 nan 0.000 0.271 136 P C -0.055 177.245 177.300 -0.000 0.000 1.220 136 P CA -0.138 62.971 63.100 0.015 0.000 0.768 136 P CB 0.871 32.594 31.700 0.039 0.000 0.848 137 A N 5.902 128.705 122.820 -0.029 0.000 2.296 137 A HA 0.383 4.704 4.320 0.000 0.000 0.264 137 A C -0.876 176.689 177.584 -0.032 0.000 1.097 137 A CA -1.085 50.898 52.037 -0.090 0.000 0.811 137 A CB -0.684 18.199 19.000 -0.195 0.000 1.072 137 A HN 0.479 nan 8.150 nan 0.000 0.495 138 P HA 0.025 nan 4.420 nan 0.000 0.229 138 P C -0.132 177.378 177.300 0.350 0.000 1.160 138 P CA 1.106 64.290 63.100 0.140 0.000 0.777 138 P CB 0.030 31.844 31.700 0.190 0.000 0.814 139 W N -0.320 121.034 121.300 0.091 0.000 2.900 139 W HA 0.318 4.978 4.660 0.000 0.000 0.382 139 W C -1.758 174.685 176.519 -0.127 0.000 1.108 139 W CA -0.661 56.678 57.345 -0.011 0.000 1.132 139 W CB -0.322 29.087 29.460 -0.085 0.000 1.474 139 W HN -0.076 nan 8.180 nan 0.000 0.566 140 N N -0.953 117.799 118.700 0.087 0.000 3.439 140 N HA 0.556 5.296 4.740 0.000 0.000 0.313 140 N C 0.577 176.149 175.510 0.104 0.000 1.598 140 N CA -0.035 53.012 53.050 -0.006 0.000 0.830 140 N CB 0.349 38.785 38.487 -0.085 0.000 1.849 140 N HN 0.546 nan 8.380 nan 0.000 0.598 141 A N -0.391 122.443 122.820 0.023 0.000 1.958 141 A HA -0.278 4.042 4.320 0.000 0.000 0.221 141 A C 1.832 179.353 177.584 -0.104 0.000 1.178 141 A CA 2.115 54.154 52.037 0.004 0.000 0.642 141 A CB -1.263 17.729 19.000 -0.012 0.000 0.816 141 A HN 0.711 nan 8.150 nan 0.000 0.453 142 Q N -1.203 118.474 119.800 -0.206 0.000 2.152 142 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 142 Q C 2.286 177.976 176.000 -0.517 0.000 0.985 142 Q CA 1.666 57.300 55.803 -0.283 0.000 0.863 142 Q CB -0.238 28.359 28.738 -0.235 0.000 0.904 142 Q HN 0.713 nan 8.270 nan 0.000 0.422 143 R N 0.895 120.872 120.500 -0.872 0.000 2.241 143 R HA -0.141 4.199 4.340 0.000 0.000 0.224 143 R C 0.495 176.563 176.300 -0.388 0.000 1.101 143 R CA 1.052 56.626 56.100 -0.876 0.000 0.995 143 R CB 0.224 30.033 30.300 -0.819 0.000 0.870 143 R HN 0.229 nan 8.270 nan 0.000 0.463 144 E N -1.076 118.970 120.200 -0.258 0.000 2.569 144 E HA 0.018 4.368 4.350 0.000 0.000 0.205 144 E C -1.115 175.441 176.600 -0.074 0.000 1.006 144 E CA -0.168 56.133 56.400 -0.166 0.000 0.985 144 E CB 0.628 30.235 29.700 -0.154 0.000 1.060 144 E HN 0.212 nan 8.360 nan 0.000 0.460 145 H N 0.203 119.179 119.070 -0.156 0.000 2.685 145 H HA 0.410 4.967 4.556 0.000 0.000 0.286 145 H C 0.661 175.912 175.328 -0.129 0.000 1.102 145 H CA 0.752 56.730 56.048 -0.118 0.000 1.254 145 H CB 0.073 29.781 29.762 -0.091 0.000 1.397 145 H HN 0.306 nan 8.280 nan 0.000 0.473 146 G N 3.698 112.295 108.800 -0.337 0.000 2.645 146 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 146 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 146 G C 1.207 175.987 174.900 -0.199 0.000 1.322 146 G CA 0.051 44.967 45.100 -0.307 0.000 0.898 146 G HN 0.643 nan 8.290 nan 0.000 0.573 147 I N 1.212 121.660 120.570 -0.203 0.000 2.208 147 I HA 0.077 4.247 4.170 0.000 0.000 0.245 147 I C 2.277 178.357 176.117 -0.061 0.000 1.097 147 I CA 2.013 63.233 61.300 -0.133 0.000 1.363 147 I CB -0.664 37.254 38.000 -0.137 0.000 1.051 147 I HN 2.194 nan 8.210 nan 0.000 0.413 148 A N 0.325 123.123 122.820 -0.037 0.000 2.546 148 A HA -0.109 4.211 4.320 0.000 0.000 0.295 148 A C -1.979 175.749 177.584 0.240 0.000 1.455 148 A CA -0.201 51.914 52.037 0.131 0.000 0.730 148 A CB -2.264 16.790 19.000 0.089 0.000 1.111 148 A HN 0.298 nan 8.150 nan 0.000 0.411 149 P HA 0.318 nan 4.420 nan 0.000 0.271 149 P C 0.787 178.134 177.300 0.080 0.000 1.233 149 P CA -0.205 62.971 63.100 0.127 0.000 0.789 149 P CB 0.653 32.442 31.700 0.148 0.000 0.951 150 I N -0.342 120.218 120.570 -0.017 0.000 3.035 150 I HA 0.010 4.180 4.170 0.000 0.000 0.271 150 I C 1.169 177.178 176.117 -0.180 0.000 1.190 150 I CA 1.312 62.464 61.300 -0.246 0.000 1.472 150 I CB -0.229 37.653 38.000 -0.197 0.000 1.116 150 I HN 0.518 nan 8.210 nan 0.000 0.443 151 Q N -0.618 119.170 119.800 -0.020 0.000 2.647 151 Q HA 0.349 4.689 4.340 0.000 0.000 0.283 151 Q C -1.191 174.827 176.000 0.031 0.000 0.943 151 Q CA -0.951 54.855 55.803 0.006 0.000 0.813 151 Q CB 1.452 30.166 28.738 -0.040 0.000 1.477 151 Q HN -0.044 nan 8.270 nan 0.000 0.393 152 L N 2.109 123.314 121.223 -0.030 0.000 2.407 152 L HA 0.228 4.568 4.340 0.000 0.000 0.282 152 L C 0.106 176.896 176.870 -0.134 0.000 1.110 152 L CA 0.836 55.527 54.840 -0.249 0.000 0.863 152 L CB 0.506 42.484 42.059 -0.134 0.000 1.207 152 L HN 0.914 nan 8.230 nan 0.000 0.454 153 D N 2.611 122.925 120.400 -0.143 0.000 2.149 153 D HA -0.007 4.633 4.640 0.000 0.000 0.206 153 D C 0.334 176.700 176.300 0.111 0.000 0.967 153 D CA 1.720 55.756 54.000 0.061 0.000 0.848 153 D CB 0.267 41.256 40.800 0.316 0.000 0.998 153 D HN 0.829 nan 8.370 nan 0.000 0.474 154 H N -2.909 116.139 119.070 -0.035 0.000 2.886 154 H HA 0.298 4.854 4.556 0.000 0.000 0.259 154 H C -1.232 173.967 175.328 -0.214 0.000 1.492 154 H CA -0.595 55.418 56.048 -0.058 0.000 1.163 154 H CB 0.090 29.718 29.762 -0.223 0.000 1.872 154 H HN 0.246 nan 8.280 nan 0.000 0.631 155 C N 0.532 119.591 119.300 -0.402 0.000 3.241 155 C HA 0.818 5.278 4.460 0.000 0.000 0.312 155 C C -1.095 173.555 174.990 -0.567 0.000 1.350 155 C CA -0.930 57.692 59.018 -0.660 0.000 1.415 155 C CB 1.283 28.418 27.740 -1.008 0.000 1.770 155 C HN 0.898 nan 8.230 nan 0.000 0.466 156 L N 2.341 123.128 121.223 -0.728 0.000 2.372 156 L HA 0.697 5.037 4.340 0.000 0.000 0.274 156 L C -1.407 175.141 176.870 -0.537 0.000 0.988 156 L CA -0.503 53.973 54.840 -0.606 0.000 0.833 156 L CB 1.255 43.060 42.059 -0.423 0.000 1.236 156 L HN 0.699 nan 8.230 nan 0.000 0.410 157 L N 4.492 125.303 121.223 -0.688 0.000 2.334 157 L HA 0.455 4.795 4.340 0.000 0.000 0.275 157 L C -0.809 176.032 176.870 -0.048 0.000 1.036 157 L CA -0.487 54.028 54.840 -0.541 0.000 0.807 157 L CB 1.140 42.502 42.059 -1.161 0.000 1.231 157 L HN 0.459 nan 8.230 nan 0.000 0.438 158 Y N 0.594 120.857 120.300 -0.061 0.000 2.328 158 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 158 Y C 0.688 176.842 175.900 0.424 0.000 0.966 158 Y CA -0.876 57.292 58.100 0.114 0.000 1.136 158 Y CB 1.891 40.293 38.460 -0.097 0.000 1.170 158 Y HN 0.707 nan 8.280 nan 0.000 0.470 159 G N 4.476 113.583 108.800 0.513 0.000 2.466 159 G HA2 0.420 4.380 3.960 0.000 0.000 0.291 159 G HA3 0.420 4.380 3.960 0.000 0.000 0.291 159 G C -3.446 171.608 174.900 0.257 0.000 1.460 159 G CA -1.241 44.125 45.100 0.444 0.000 0.791 159 G HN 0.212 nan 8.290 nan 0.000 0.505 160 P HA 0.237 nan 4.420 nan 0.000 0.278 160 P C -0.374 176.963 177.300 0.062 0.000 1.266 160 P CA -0.204 62.946 63.100 0.083 0.000 0.807 160 P CB 0.774 32.503 31.700 0.048 0.000 1.094 161 N N -0.239 118.478 118.700 0.029 0.000 2.740 161 N HA -0.130 4.610 4.740 0.000 0.000 0.248 161 N C 0.915 176.412 175.510 -0.022 0.000 1.062 161 N CA 0.269 53.324 53.050 0.009 0.000 0.704 161 N CB -1.372 37.127 38.487 0.020 0.000 0.968 161 N HN 0.384 nan 8.380 nan 0.000 0.547 162 I N -0.173 120.376 120.570 -0.035 0.000 2.567 162 I HA -0.179 3.991 4.170 0.000 0.000 0.257 162 I C 2.550 178.601 176.117 -0.111 0.000 1.184 162 I CA 1.346 62.581 61.300 -0.107 0.000 1.451 162 I CB -1.231 36.724 38.000 -0.074 0.000 1.089 162 I HN 0.382 nan 8.210 nan 0.000 0.441 163 A N 0.910 123.699 122.820 -0.053 0.000 1.902 163 A HA -0.189 4.132 4.320 0.000 0.000 0.217 163 A C 2.222 179.793 177.584 -0.023 0.000 1.181 163 A CA 1.421 53.440 52.037 -0.031 0.000 0.623 163 A CB -0.512 18.482 19.000 -0.010 0.000 0.818 163 A HN 0.500 nan 8.150 nan 0.000 0.443 164 E N -0.252 119.940 120.200 -0.014 0.000 2.208 164 E HA -0.073 4.277 4.350 0.000 0.000 0.193 164 E C 1.868 178.463 176.600 -0.009 0.000 0.988 164 E CA 1.050 57.462 56.400 0.019 0.000 0.828 164 E CB -0.237 29.486 29.700 0.037 0.000 0.763 164 E HN 0.422 nan 8.360 nan 0.000 0.478 165 V N 1.500 121.358 119.914 -0.093 0.000 2.427 165 V HA -0.260 3.860 4.120 0.000 0.000 0.248 165 V C 2.498 178.529 176.094 -0.105 0.000 1.051 165 V CA 1.777 63.975 62.300 -0.169 0.000 1.048 165 V CB -0.488 30.999 31.823 -0.559 0.000 0.666 165 V HN 0.260 nan 8.190 nan 0.000 0.456 166 Q N 0.031 119.752 119.800 -0.131 0.000 2.050 166 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 166 Q C 2.396 178.402 176.000 0.009 0.000 0.980 166 Q CA 1.556 57.325 55.803 -0.057 0.000 0.840 166 Q CB -0.018 28.695 28.738 -0.042 0.000 0.898 166 Q HN 0.485 nan 8.270 nan 0.000 0.424 167 K N 0.408 120.810 120.400 0.005 0.000 2.032 167 K HA -0.163 4.157 4.320 0.000 0.000 0.209 167 K C 2.137 178.663 176.600 -0.122 0.000 1.048 167 K CA 1.333 57.629 56.287 0.015 0.000 0.927 167 K CB -0.411 32.153 32.500 0.107 0.000 0.712 167 K HN 0.367 nan 8.250 nan 0.000 0.441 168 I N 0.011 120.451 120.570 -0.215 0.000 2.163 168 I HA -0.287 3.883 4.170 0.000 0.000 0.243 168 I C 2.277 178.129 176.117 -0.442 0.000 1.085 168 I CA 1.458 62.451 61.300 -0.512 0.000 1.347 168 I CB -0.355 37.401 38.000 -0.406 0.000 1.044 168 I HN -0.020 nan 8.210 nan 0.000 0.408 169 F N 0.918 120.685 119.950 -0.306 0.000 2.146 169 F HA -0.211 4.316 4.527 0.000 0.000 0.298 169 F C 2.935 178.658 175.800 -0.128 0.000 1.096 169 F CA 1.960 59.752 58.000 -0.347 0.000 1.275 169 F CB -0.781 37.929 39.000 -0.484 0.000 1.008 169 F HN 0.174 nan 8.300 nan 0.000 0.480 170 T N -2.991 111.632 114.554 0.115 0.000 2.937 170 T HA -0.046 4.304 4.350 0.000 0.000 0.260 170 T C 1.574 176.318 174.700 0.072 0.000 1.051 170 T CA 1.064 63.255 62.100 0.152 0.000 1.141 170 T CB -0.324 68.634 68.868 0.150 0.000 0.879 170 T HN 0.299 nan 8.240 nan 0.000 0.459 171 E N 0.507 120.695 120.200 -0.020 0.000 2.318 171 E HA 0.107 4.457 4.350 0.000 0.000 0.193 171 E C 1.860 178.401 176.600 -0.098 0.000 0.998 171 E CA 0.449 56.829 56.400 -0.034 0.000 0.859 171 E CB 0.342 30.039 29.700 -0.004 0.000 0.812 171 E HN 0.419 nan 8.360 nan 0.000 0.492 172 V N 0.069 119.855 119.914 -0.213 0.000 2.996 172 V HA -0.032 4.088 4.120 0.000 0.000 0.235 172 V C 1.391 177.393 176.094 -0.154 0.000 1.205 172 V CA 0.291 62.450 62.300 -0.234 0.000 1.225 172 V CB 0.224 31.778 31.823 -0.449 0.000 0.995 172 V HN 0.129 nan 8.190 nan 0.000 0.484 173 L N 1.492 122.618 121.223 -0.162 0.000 2.599 173 L HA 0.403 4.743 4.340 0.000 0.000 0.230 173 L C 1.756 178.791 176.870 0.274 0.000 1.141 173 L CA 1.288 56.125 54.840 -0.005 0.000 0.877 173 L CB -1.083 40.844 42.059 -0.220 0.000 1.009 173 L HN 0.587 nan 8.230 nan 0.000 0.447 174 G N -1.398 107.531 108.800 0.215 0.000 2.160 174 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 174 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 174 G C 0.237 175.308 174.900 0.285 0.000 1.008 174 G CA 0.052 45.271 45.100 0.199 0.000 0.724 174 G HN 0.168 nan 8.290 nan 0.000 0.514 175 F N -0.288 119.739 119.950 0.127 0.000 2.410 175 F HA 0.798 5.325 4.527 0.000 0.000 0.324 175 F C 0.667 176.630 175.800 0.271 0.000 1.093 175 F CA -1.099 57.013 58.000 0.186 0.000 1.028 175 F CB 0.862 39.962 39.000 0.167 0.000 1.309 175 F HN 0.318 nan 8.300 nan 0.000 0.499 176 Y N -1.443 119.024 120.300 0.278 0.000 2.571 176 Y HA 0.613 5.163 4.550 0.000 0.000 0.341 176 Y C -1.616 174.403 175.900 0.199 0.000 1.076 176 Y CA -1.572 56.644 58.100 0.193 0.000 1.029 176 Y CB 0.785 39.327 38.460 0.137 0.000 1.308 176 Y HN 0.429 nan 8.280 nan 0.000 0.461 177 L N 3.608 124.964 121.223 0.222 0.000 2.418 177 L HA 0.171 4.511 4.340 0.000 0.000 0.274 177 L C 0.301 177.266 176.870 0.158 0.000 1.135 177 L CA -0.225 54.701 54.840 0.143 0.000 0.870 177 L CB 1.300 43.456 42.059 0.163 0.000 1.154 177 L HN 0.918 nan 8.230 nan 0.000 0.462 178 V N 3.038 123.006 119.914 0.090 0.000 2.581 178 V HA 0.139 4.259 4.120 0.000 0.000 0.240 178 V C 0.569 176.793 176.094 0.217 0.000 1.054 178 V CA 0.730 63.130 62.300 0.166 0.000 1.076 178 V CB 0.046 31.921 31.823 0.087 0.000 0.748 178 V HN 0.737 nan 8.190 nan 0.000 0.474 179 E N 0.353 120.687 120.200 0.224 0.000 2.408 179 E HA 0.628 4.978 4.350 0.000 0.000 0.275 179 E C -1.012 175.792 176.600 0.341 0.000 0.935 179 E CA -0.816 55.713 56.400 0.214 0.000 0.775 179 E CB 2.953 32.709 29.700 0.093 0.000 1.277 179 E HN 0.268 nan 8.360 nan 0.000 0.455 180 R N -0.226 120.450 120.500 0.293 0.000 2.764 180 R HA 0.598 4.938 4.340 0.000 0.000 0.270 180 R C -1.869 174.611 176.300 0.299 0.000 1.014 180 R CA -0.676 55.621 56.100 0.328 0.000 0.904 180 R CB 1.300 31.707 30.300 0.178 0.000 1.236 180 R HN 0.303 nan 8.270 nan 0.000 0.466 181 V N 3.231 123.283 119.914 0.231 0.000 2.409 181 V HA 0.325 4.446 4.120 0.000 0.000 0.291 181 V C 0.195 176.340 176.094 0.086 0.000 1.020 181 V CA -1.023 61.339 62.300 0.103 0.000 0.848 181 V CB 1.586 33.240 31.823 -0.283 0.000 0.990 181 V HN 0.523 nan 8.190 nan 0.000 0.430 182 L N 3.621 124.921 121.223 0.127 0.000 2.453 182 L HA 0.389 4.729 4.340 0.000 0.000 0.261 182 L C 1.031 177.983 176.870 0.137 0.000 1.179 182 L CA 0.511 55.412 54.840 0.103 0.000 0.813 182 L CB 1.501 43.612 42.059 0.086 0.000 1.110 182 L HN 0.865 nan 8.230 nan 0.000 0.466 183 S N 1.580 117.307 115.700 0.045 0.000 2.614 183 S HA 0.240 4.711 4.470 0.000 0.000 0.265 183 S C -1.722 172.835 174.600 -0.072 0.000 1.303 183 S CA -1.003 57.156 58.200 -0.068 0.000 1.000 183 S CB 0.730 63.873 63.200 -0.095 0.000 0.935 183 S HN 0.451 nan 8.310 nan 0.000 0.551 184 P HA -0.150 nan 4.420 nan 0.000 0.219 184 P C 0.520 177.813 177.300 -0.011 0.000 1.158 184 P CA 2.035 65.071 63.100 -0.107 0.000 0.895 184 P CB 0.088 31.657 31.700 -0.218 0.000 0.792 185 D N -5.344 115.033 120.400 -0.038 0.000 1.765 185 D HA 0.005 4.645 4.640 0.000 0.000 0.706 185 D C 1.234 177.523 176.300 -0.018 0.000 0.679 185 D CA 0.526 54.520 54.000 -0.010 0.000 1.216 185 D CB -0.961 39.839 40.800 -0.001 0.000 1.313 185 D HN -0.001 nan 8.370 nan 0.000 0.436 186 G N 1.472 110.252 108.800 -0.035 0.000 3.356 186 G HA2 0.092 4.052 3.960 0.000 0.000 0.239 186 G HA3 0.092 4.052 3.960 0.000 0.000 0.239 186 G C -0.112 174.772 174.900 -0.026 0.000 1.252 186 G CA -0.104 44.979 45.100 -0.029 0.000 1.611 186 G HN 0.074 nan 8.290 nan 0.000 0.580 187 D N 0.544 120.933 120.400 -0.017 0.000 3.968 187 D HA 0.066 4.706 4.640 0.000 0.000 0.171 187 D C 1.021 177.317 176.300 -0.007 0.000 1.016 187 D CA 1.817 55.813 54.000 -0.007 0.000 0.663 187 D CB 0.387 41.188 40.800 0.002 0.000 1.137 187 D HN 0.544 nan 8.370 nan 0.000 0.571 188 S N 1.253 116.951 115.700 -0.003 0.000 2.979 188 S HA 0.404 4.874 4.470 0.000 0.000 0.302 188 S C -1.819 172.785 174.600 0.007 0.000 1.250 188 S CA -1.072 57.128 58.200 -0.001 0.000 1.148 188 S CB 1.261 64.454 63.200 -0.011 0.000 1.409 188 S HN 0.243 nan 8.310 nan 0.000 0.517 189 D N 0.665 121.066 120.400 0.003 0.000 2.629 189 D HA 0.471 5.112 4.640 0.000 0.000 0.250 189 D C 0.084 176.377 176.300 -0.012 0.000 1.126 189 D CA -0.539 53.466 54.000 0.009 0.000 0.852 189 D CB 1.711 42.520 40.800 0.016 0.000 1.335 189 D HN 0.368 nan 8.370 nan 0.000 0.518 190 M N 0.496 120.088 119.600 -0.013 0.000 2.509 190 M HA 0.226 4.706 4.480 0.000 0.000 0.250 190 M C 0.826 177.043 176.300 -0.139 0.000 1.132 190 M CA 0.319 55.605 55.300 -0.023 0.000 1.080 190 M CB 0.282 32.946 32.600 0.107 0.000 1.408 190 M HN 0.411 nan 8.290 nan 0.000 0.484 191 G N 1.349 110.049 108.800 -0.167 0.000 2.742 191 G HA2 0.696 4.656 3.960 0.000 0.000 0.296 191 G HA3 0.696 4.656 3.960 0.000 0.000 0.296 191 G C -1.387 173.423 174.900 -0.150 0.000 1.436 191 G CA -0.649 44.281 45.100 -0.284 0.000 0.928 191 G HN 0.258 nan 8.290 nan 0.000 0.520 192 I N -2.832 117.467 120.570 -0.451 0.000 2.722 192 I HA 0.668 4.838 4.170 0.000 0.000 0.295 192 I C -1.514 174.326 176.117 -0.462 0.000 1.161 192 I CA -1.318 59.884 61.300 -0.164 0.000 1.032 192 I CB 2.714 40.669 38.000 -0.075 0.000 1.244 192 I HN 0.484 nan 8.210 nan 0.000 0.421 193 W N 6.284 127.532 121.300 -0.088 0.000 2.424 193 W HA 0.606 5.266 4.660 0.000 0.000 0.318 193 W C -1.301 175.176 176.519 -0.071 0.000 1.016 193 W CA -0.596 56.658 57.345 -0.152 0.000 1.268 193 W CB 2.093 31.360 29.460 -0.323 0.000 1.297 193 W HN 0.323 nan 8.180 nan 0.000 0.428 194 L N 2.703 123.969 121.223 0.071 0.000 2.331 194 L HA 0.592 4.933 4.340 0.000 0.000 0.275 194 L C 0.379 177.329 176.870 0.133 0.000 1.022 194 L CA -0.514 54.376 54.840 0.083 0.000 0.812 194 L CB 1.825 43.914 42.059 0.050 0.000 1.257 194 L HN 0.184 nan 8.230 nan 0.000 0.435 195 S N 0.024 115.694 115.700 -0.050 0.000 2.548 195 S HA 0.493 4.964 4.470 0.000 0.000 0.286 195 S C -0.124 174.281 174.600 -0.326 0.000 1.098 195 S CA -0.711 57.369 58.200 -0.200 0.000 0.930 195 S CB 1.578 64.511 63.200 -0.446 0.000 1.070 195 S HN 0.795 nan 8.310 nan 0.000 0.480 196 C N 2.038 121.030 119.300 -0.514 0.000 2.969 196 C HA 0.771 5.231 4.460 0.000 0.000 0.260 196 C C 0.610 175.440 174.990 -0.267 0.000 1.618 196 C CA 0.155 58.733 59.018 -0.733 0.000 1.774 196 C CB -2.084 24.638 27.740 -1.696 0.000 3.063 196 C HN 0.819 nan 8.230 nan 0.000 0.506 197 S N -0.373 115.276 115.700 -0.085 0.000 3.497 197 S HA 0.412 4.882 4.470 0.000 0.000 0.319 197 S C -0.021 174.593 174.600 0.024 0.000 1.195 197 S CA 0.097 58.262 58.200 -0.057 0.000 1.118 197 S CB -0.062 63.026 63.200 -0.187 0.000 1.495 197 S HN 0.644 nan 8.310 nan 0.000 0.655 198 H N 0.369 119.371 119.070 -0.115 0.000 2.469 198 H HA 0.526 5.082 4.556 0.000 0.000 0.286 198 H C -0.472 174.768 175.328 -0.147 0.000 1.106 198 H CA -0.616 55.260 56.048 -0.287 0.000 1.055 198 H CB -0.212 29.074 29.762 -0.794 0.000 1.618 198 H HN 0.294 nan 8.280 nan 0.000 0.559 199 K N 0.690 121.005 120.400 -0.143 0.000 2.087 199 K HA 0.220 4.540 4.320 0.000 0.000 0.255 199 K C 1.048 177.594 176.600 -0.089 0.000 0.988 199 K CA -0.624 55.603 56.287 -0.101 0.000 0.915 199 K CB 2.857 35.299 32.500 -0.097 0.000 1.043 199 K HN -0.138 nan 8.250 nan 0.000 0.457 200 V N 1.330 121.171 119.914 -0.122 0.000 2.324 200 V HA -0.207 3.913 4.120 0.000 0.000 0.250 200 V C 0.714 176.861 176.094 0.089 0.000 1.060 200 V CA 1.534 63.745 62.300 -0.148 0.000 1.042 200 V CB -1.008 30.689 31.823 -0.210 0.000 0.650 200 V HN 0.853 nan 8.190 nan 0.000 0.450 201 H N -2.818 116.181 119.070 -0.119 0.000 3.121 201 H HA 0.317 4.873 4.556 0.000 0.000 0.337 201 H C -0.724 174.599 175.328 -0.008 0.000 1.198 201 H CA -0.823 55.179 56.048 -0.077 0.000 1.274 201 H CB 0.890 30.630 29.762 -0.036 0.000 1.954 201 H HN 0.013 nan 8.280 nan 0.000 0.531 202 D N 1.605 122.072 120.400 0.110 0.000 2.388 202 D HA 0.242 4.882 4.640 0.000 0.000 0.208 202 D C 0.456 176.979 176.300 0.372 0.000 1.035 202 D CA 0.561 54.715 54.000 0.257 0.000 0.875 202 D CB 1.671 42.690 40.800 0.365 0.000 0.984 202 D HN 0.465 nan 8.370 nan 0.000 0.508 203 I N -0.174 120.528 120.570 0.221 0.000 2.828 203 I HA 0.447 4.617 4.170 0.000 0.000 0.295 203 I C -2.152 173.832 176.117 -0.221 0.000 1.459 203 I CA -0.598 60.685 61.300 -0.029 0.000 1.015 203 I CB 2.053 40.061 38.000 0.015 0.000 1.345 203 I HN -0.167 nan 8.210 nan 0.000 0.449 204 A N 5.105 127.597 122.820 -0.547 0.000 2.498 204 A HA 0.910 5.231 4.320 0.000 0.000 0.298 204 A C -2.011 174.986 177.584 -0.978 0.000 1.075 204 A CA -0.332 51.254 52.037 -0.751 0.000 0.714 204 A CB 1.361 19.734 19.000 -1.044 0.000 1.299 204 A HN 0.487 nan 8.150 nan 0.000 0.407 205 F N 0.172 119.721 119.950 -0.669 0.000 2.578 205 F HA 0.618 5.145 4.527 0.000 0.000 0.311 205 F C -0.225 175.293 175.800 -0.469 0.000 1.094 205 F CA -0.711 57.012 58.000 -0.462 0.000 0.923 205 F CB 2.603 41.398 39.000 -0.341 0.000 1.230 205 F HN 0.333 nan 8.300 nan 0.000 0.450 206 V N 1.484 121.310 119.914 -0.146 0.000 2.540 206 V HA 0.345 4.465 4.120 0.000 0.000 0.302 206 V C -0.471 175.526 176.094 -0.161 0.000 1.035 206 V CA -0.983 61.171 62.300 -0.243 0.000 0.873 206 V CB 1.765 33.349 31.823 -0.399 0.000 0.992 206 V HN 0.666 nan 8.190 nan 0.000 0.428 207 E N 3.617 123.773 120.200 -0.074 0.000 2.415 207 E HA 0.155 4.505 4.350 0.000 0.000 0.260 207 E C -1.497 175.143 176.600 0.067 0.000 1.016 207 E CA 0.654 57.063 56.400 0.015 0.000 0.924 207 E CB 0.145 29.858 29.700 0.021 0.000 0.961 207 E HN 0.505 nan 8.360 nan 0.000 0.459 208 Y N 5.059 125.326 120.300 -0.056 0.000 2.479 208 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 208 Y C -2.247 173.683 175.900 0.049 0.000 1.055 208 Y CA -2.319 55.767 58.100 -0.024 0.000 1.023 208 Y CB 2.152 40.602 38.460 -0.016 0.000 1.287 208 Y HN 0.452 nan 8.280 nan 0.000 0.447 209 P HA -0.165 nan 4.420 nan 0.000 0.215 209 P C -0.459 176.771 177.300 -0.117 0.000 1.157 209 P CA 1.299 64.260 63.100 -0.233 0.000 0.868 209 P CB 0.245 31.755 31.700 -0.317 0.000 0.788 210 E N 0.790 120.907 120.200 -0.137 0.000 2.344 210 E HA 0.028 4.378 4.350 0.000 0.000 0.270 210 E C -0.317 176.395 176.600 0.187 0.000 1.021 210 E CA -0.178 56.274 56.400 0.088 0.000 0.887 210 E CB 0.253 30.084 29.700 0.219 0.000 0.997 210 E HN 0.101 nan 8.360 nan 0.000 0.429 211 K N 1.972 122.421 120.400 0.082 0.000 2.154 211 K HA 0.290 4.610 4.320 0.000 0.000 0.264 211 K C 0.765 177.312 176.600 -0.088 0.000 1.008 211 K CA 0.247 56.536 56.287 0.004 0.000 0.937 211 K CB 0.928 33.412 32.500 -0.027 0.000 1.002 211 K HN 0.804 nan 8.250 nan 0.000 0.469 212 G N 1.212 109.730 108.800 -0.469 0.000 2.166 212 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 212 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 212 G C -0.093 174.807 174.900 0.000 0.000 0.986 212 G CA 0.129 44.905 45.100 -0.540 0.000 0.683 212 G HN 0.429 nan 8.290 nan 0.000 0.527 213 K N 0.204 120.758 120.400 0.256 0.000 2.401 213 K HA 0.297 4.617 4.320 0.000 0.000 0.278 213 K C 0.266 177.010 176.600 0.241 0.000 1.018 213 K CA -0.371 56.075 56.287 0.265 0.000 0.981 213 K CB 1.288 33.959 32.500 0.285 0.000 0.933 213 K HN 0.282 nan 8.250 nan 0.000 0.477 214 L N 4.463 125.714 121.223 0.047 0.000 2.276 214 L HA 0.132 4.472 4.340 0.000 0.000 0.286 214 L C 0.896 177.659 176.870 -0.178 0.000 1.024 214 L CA -0.160 54.641 54.840 -0.064 0.000 0.826 214 L CB 0.899 42.935 42.059 -0.039 0.000 1.211 214 L HN 0.757 nan 8.230 nan 0.000 0.422 215 H N 5.549 124.383 119.070 -0.393 0.000 2.294 215 H HA 0.113 4.669 4.556 0.000 0.000 0.306 215 H C -0.037 175.153 175.328 -0.230 0.000 1.065 215 H CA 1.735 57.496 56.048 -0.478 0.000 1.343 215 H CB 0.353 29.772 29.762 -0.571 0.000 1.396 215 H HN 0.750 nan 8.280 nan 0.000 0.506 216 H N -2.845 116.073 119.070 -0.252 0.000 3.024 216 H HA 0.286 4.842 4.556 0.000 0.000 0.324 216 H C -1.416 173.814 175.328 -0.163 0.000 1.347 216 H CA -0.871 55.026 56.048 -0.251 0.000 1.182 216 H CB 0.099 29.590 29.762 -0.451 0.000 1.889 216 H HN 0.239 nan 8.280 nan 0.000 0.528 217 C N 1.162 120.486 119.300 0.041 0.000 2.391 217 C HA 0.661 5.121 4.460 0.000 0.000 0.339 217 C C 0.571 175.579 174.990 0.029 0.000 1.205 217 C CA -0.198 58.801 59.018 -0.033 0.000 1.937 217 C CB 1.307 29.188 27.740 0.234 0.000 2.341 217 C HN 0.704 nan 8.230 nan 0.000 0.516 218 S N 1.269 116.771 115.700 -0.330 0.000 2.513 218 S HA 0.842 5.312 4.470 0.000 0.000 0.299 218 S C -1.404 172.945 174.600 -0.419 0.000 1.087 218 S CA -0.374 57.694 58.200 -0.220 0.000 1.012 218 S CB 0.475 63.357 63.200 -0.530 0.000 1.044 218 S HN 0.482 nan 8.310 nan 0.000 0.485 219 F N 3.156 123.240 119.950 0.222 0.000 2.493 219 F HA 0.518 5.045 4.527 0.000 0.000 0.329 219 F C -0.218 175.665 175.800 0.137 0.000 1.126 219 F CA -0.909 57.183 58.000 0.152 0.000 0.937 219 F CB 1.579 40.627 39.000 0.080 0.000 1.146 219 F HN 0.427 nan 8.300 nan 0.000 0.442 220 L N 4.247 125.537 121.223 0.113 0.000 2.349 220 L HA 0.541 4.881 4.340 0.000 0.000 0.275 220 L C -1.159 175.642 176.870 -0.116 0.000 1.115 220 L CA -0.099 54.613 54.840 -0.213 0.000 0.820 220 L CB 0.377 42.306 42.059 -0.217 0.000 1.135 220 L HN 0.465 nan 8.230 nan 0.000 0.445 221 L N 3.769 124.876 121.223 -0.193 0.000 2.322 221 L HA 0.419 4.759 4.340 0.000 0.000 0.269 221 L C 1.227 178.062 176.870 -0.059 0.000 1.012 221 L CA 0.018 54.823 54.840 -0.057 0.000 0.815 221 L CB 1.614 43.669 42.059 -0.006 0.000 1.295 221 L HN 0.701 nan 8.230 nan 0.000 0.438 222 E N -0.199 120.004 120.200 0.005 0.000 2.106 222 E HA -0.037 4.313 4.350 0.000 0.000 0.192 222 E C -0.043 176.577 176.600 0.033 0.000 0.984 222 E CA 1.061 57.474 56.400 0.022 0.000 0.806 222 E CB 0.266 29.994 29.700 0.046 0.000 0.750 222 E HN 0.674 nan 8.360 nan 0.000 0.458 223 S N -2.448 113.283 115.700 0.051 0.000 2.688 223 S HA 0.100 4.570 4.470 0.000 0.000 0.275 223 S C -0.222 174.502 174.600 0.207 0.000 1.175 223 S CA -1.015 57.249 58.200 0.106 0.000 0.818 223 S CB -0.004 63.246 63.200 0.084 0.000 1.157 223 S HN 0.394 nan 8.310 nan 0.000 0.482 224 W N 0.883 122.172 121.300 -0.019 0.000 2.388 224 W HA -0.051 4.609 4.660 -0.000 0.000 0.294 224 W C 1.601 178.104 176.519 -0.026 0.000 1.212 224 W CA 1.488 58.822 57.345 -0.017 0.000 1.271 224 W CB -0.020 29.436 29.460 -0.007 0.000 1.126 224 W HN 0.907 nan 8.180 nan 0.000 0.535 225 E N -0.172 120.038 120.200 0.017 0.000 2.204 225 E HA -0.257 4.093 4.350 0.000 0.000 0.194 225 E C 2.196 178.706 176.600 -0.150 0.000 0.989 225 E CA 0.889 57.193 56.400 -0.161 0.000 0.824 225 E CB -0.088 29.557 29.700 -0.093 0.000 0.756 225 E HN 0.236 nan 8.360 nan 0.000 0.477 226 Q N -0.022 119.740 119.800 -0.064 0.000 2.167 226 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 226 Q C 2.304 178.261 176.000 -0.072 0.000 0.970 226 Q CA 0.743 56.507 55.803 -0.065 0.000 0.855 226 Q CB -0.108 28.616 28.738 -0.023 0.000 0.911 226 Q HN 0.225 nan 8.270 nan 0.000 0.438 227 V N 1.017 120.900 119.914 -0.052 0.000 2.358 227 V HA -0.230 3.890 4.120 0.000 0.000 0.246 227 V C 2.315 178.269 176.094 -0.233 0.000 1.047 227 V CA 1.339 63.603 62.300 -0.061 0.000 1.035 227 V CB -0.650 31.252 31.823 0.131 0.000 0.658 227 V HN 0.231 nan 8.190 nan 0.000 0.452 228 L N 0.561 121.530 121.223 -0.422 0.000 2.042 228 L HA -0.184 4.156 4.340 0.000 0.000 0.210 228 L C 2.598 179.329 176.870 -0.232 0.000 1.076 228 L CA 2.249 56.849 54.840 -0.399 0.000 0.749 228 L CB -0.757 41.023 42.059 -0.465 0.000 0.893 228 L HN 0.260 nan 8.230 nan 0.000 0.432 229 R N -0.523 119.862 120.500 -0.191 0.000 2.083 229 R HA -0.180 4.160 4.340 0.000 0.000 0.237 229 R C 2.168 178.395 176.300 -0.122 0.000 1.137 229 R CA 1.546 57.560 56.100 -0.144 0.000 0.951 229 R CB -0.500 29.721 30.300 -0.131 0.000 0.851 229 R HN 0.477 nan 8.270 nan 0.000 0.434 230 A N 0.320 123.077 122.820 -0.106 0.000 1.940 230 A HA -0.108 4.212 4.320 0.000 0.000 0.219 230 A C 2.365 179.903 177.584 -0.077 0.000 1.176 230 A CA 1.799 53.790 52.037 -0.077 0.000 0.631 230 A CB -1.263 17.719 19.000 -0.031 0.000 0.814 230 A HN 0.629 nan 8.150 nan 0.000 0.446 231 G N -0.364 108.377 108.800 -0.098 0.000 2.422 231 G HA2 -0.224 3.737 3.960 0.000 0.000 0.218 231 G HA3 -0.224 3.737 3.960 0.000 0.000 0.218 231 G C 1.135 175.984 174.900 -0.084 0.000 1.146 231 G CA 1.197 46.241 45.100 -0.093 0.000 0.769 231 G HN 0.477 nan 8.290 nan 0.000 0.547 232 D N 0.621 120.963 120.400 -0.097 0.000 2.117 232 D HA -0.039 4.601 4.640 0.000 0.000 0.198 232 D C 2.563 178.815 176.300 -0.079 0.000 0.982 232 D CA 0.404 54.352 54.000 -0.086 0.000 0.828 232 D CB -0.158 40.586 40.800 -0.095 0.000 0.967 232 D HN 0.370 nan 8.370 nan 0.000 0.464 233 I N 0.460 120.975 120.570 -0.092 0.000 2.286 233 I HA -0.231 3.940 4.170 0.000 0.000 0.248 233 I C 2.428 178.494 176.117 -0.085 0.000 1.115 233 I CA 0.754 61.992 61.300 -0.104 0.000 1.392 233 I CB -0.187 37.731 38.000 -0.137 0.000 1.065 233 I HN -0.034 nan 8.210 nan 0.000 0.418 234 M N -0.206 119.359 119.600 -0.058 0.000 2.067 234 M HA -0.208 4.272 4.480 0.000 0.000 0.260 234 M C 2.636 178.935 176.300 -0.002 0.000 1.069 234 M CA 1.882 57.175 55.300 -0.012 0.000 1.117 234 M CB -0.551 32.057 32.600 0.014 0.000 1.334 234 M HN 0.199 nan 8.290 nan 0.000 0.407 235 S N 0.555 116.245 115.700 -0.018 0.000 2.374 235 S HA -0.223 4.247 4.470 0.000 0.000 0.227 235 S C 1.968 176.560 174.600 -0.013 0.000 1.037 235 S CA 1.652 59.844 58.200 -0.013 0.000 1.024 235 S CB -0.310 62.874 63.200 -0.027 0.000 0.861 235 S HN 0.484 nan 8.310 nan 0.000 0.456 236 M N 0.721 120.304 119.600 -0.029 0.000 2.213 236 M HA -0.058 4.422 4.480 0.000 0.000 0.263 236 M C 0.583 176.873 176.300 -0.017 0.000 1.062 236 M CA 1.719 57.002 55.300 -0.030 0.000 1.105 236 M CB -0.330 32.241 32.600 -0.050 0.000 1.385 236 M HN 0.302 nan 8.290 nan 0.000 0.417 237 N N 0.628 119.320 118.700 -0.014 0.000 2.276 237 N HA 0.011 4.752 4.740 0.000 0.000 0.212 237 N C -0.557 174.987 175.510 0.057 0.000 1.127 237 N CA 0.028 53.085 53.050 0.012 0.000 0.834 237 N CB 0.413 38.884 38.487 -0.026 0.000 1.014 237 N HN 0.166 nan 8.380 nan 0.000 0.491 238 E N -1.079 119.148 120.200 0.045 0.000 2.883 238 E HA -0.175 4.175 4.350 0.000 0.000 0.271 238 E C -0.589 176.066 176.600 0.091 0.000 1.049 238 E CA 0.346 56.779 56.400 0.056 0.000 0.817 238 E CB -1.968 27.761 29.700 0.048 0.000 1.407 238 E HN 0.138 nan 8.360 nan 0.000 0.434 239 V N 1.122 121.109 119.914 0.121 0.000 2.763 239 V HA -0.077 4.043 4.120 0.000 0.000 0.306 239 V C 0.998 177.189 176.094 0.162 0.000 1.059 239 V CA 0.317 62.735 62.300 0.196 0.000 1.138 239 V CB 0.399 32.374 31.823 0.253 0.000 0.940 239 V HN 0.175 nan 8.190 nan 0.000 0.489 240 N N 3.173 121.994 118.700 0.202 0.000 2.399 240 N HA 0.276 5.017 4.740 0.000 0.000 0.259 240 N C -0.642 175.044 175.510 0.293 0.000 1.160 240 N CA -0.090 53.115 53.050 0.259 0.000 0.946 240 N CB 0.898 39.568 38.487 0.305 0.000 1.156 240 N HN 0.482 nan 8.380 nan 0.000 0.489 241 V N 2.229 122.238 119.914 0.158 0.000 2.465 241 V HA 0.070 4.190 4.120 0.000 0.000 0.279 241 V C 1.075 177.130 176.094 -0.066 0.000 1.045 241 V CA -0.468 61.820 62.300 -0.020 0.000 0.938 241 V CB 1.560 33.361 31.823 -0.037 0.000 0.986 241 V HN 0.651 nan 8.190 nan 0.000 0.467 242 D N 3.380 123.496 120.400 -0.474 0.000 2.113 242 D HA -0.008 4.632 4.640 0.000 0.000 0.206 242 D C 0.326 176.509 176.300 -0.196 0.000 0.979 242 D CA 1.097 54.739 54.000 -0.597 0.000 0.862 242 D CB 0.310 40.437 40.800 -1.122 0.000 1.013 242 D HN 0.405 nan 8.370 nan 0.000 0.455 243 I N 0.886 121.331 120.570 -0.209 0.000 2.468 243 I HA 0.509 4.679 4.170 0.000 0.000 0.285 243 I C 0.402 176.418 176.117 -0.169 0.000 1.039 243 I CA -0.720 60.489 61.300 -0.150 0.000 1.074 243 I CB 1.164 39.063 38.000 -0.169 0.000 1.228 243 I HN 0.091 nan 8.210 nan 0.000 0.436 244 G N 7.643 116.376 108.800 -0.111 0.000 2.785 244 G HA2 0.195 4.155 3.960 0.000 0.000 0.256 244 G HA3 0.195 4.155 3.960 0.000 0.000 0.256 244 G C -2.414 172.432 174.900 -0.088 0.000 1.248 244 G CA -0.742 44.303 45.100 -0.092 0.000 0.914 244 G HN 0.603 nan 8.290 nan 0.000 0.580 245 P HA 0.130 nan 4.420 nan 0.000 0.261 245 P C -0.184 177.172 177.300 0.095 0.000 1.183 245 P CA 0.700 63.822 63.100 0.036 0.000 0.761 245 P CB 0.963 32.639 31.700 -0.038 0.000 0.785 246 T N 1.788 116.408 114.554 0.109 0.000 2.830 246 T HA 0.348 4.698 4.350 0.000 0.000 0.322 246 T C -1.101 173.559 174.700 -0.066 0.000 1.501 246 T CA -0.907 61.211 62.100 0.030 0.000 1.036 246 T CB 1.219 70.047 68.868 -0.066 0.000 1.379 246 T HN 0.357 nan 8.240 nan 0.000 0.493 247 R N 2.566 123.016 120.500 -0.084 0.000 2.316 247 R HA 0.410 4.750 4.340 0.000 0.000 0.314 247 R C 0.820 177.073 176.300 -0.078 0.000 1.069 247 R CA 0.413 56.432 56.100 -0.136 0.000 0.959 247 R CB -0.413 29.818 30.300 -0.115 0.000 0.987 247 R HN 0.842 nan 8.270 nan 0.000 0.446 248 H N 1.582 120.546 119.070 -0.176 0.000 4.194 248 H HA 0.148 4.704 4.556 0.000 0.000 0.297 248 H C 0.860 176.042 175.328 -0.243 0.000 0.993 248 H CA 1.015 56.931 56.048 -0.220 0.000 1.028 248 H CB 0.401 30.036 29.762 -0.212 0.000 1.963 248 H HN 0.741 nan 8.280 nan 0.000 1.278 249 G N -1.334 107.363 108.800 -0.170 0.000 4.338 249 G HA2 -0.207 3.753 3.960 0.000 0.000 0.195 249 G HA3 -0.207 3.753 3.960 0.000 0.000 0.195 249 G C 0.380 175.005 174.900 -0.458 0.000 1.164 249 G CA 0.205 45.115 45.100 -0.316 0.000 0.872 249 G HN 0.642 nan 8.290 nan 0.000 0.301 250 V N 0.510 119.846 119.914 -0.963 0.000 3.299 250 V HA 0.595 4.715 4.120 0.000 0.000 0.369 250 V C 0.725 176.429 176.094 -0.650 0.000 1.245 250 V CA 1.918 63.607 62.300 -1.019 0.000 1.459 250 V CB -0.720 30.154 31.823 -1.581 0.000 1.203 250 V HN 1.104 nan 8.190 nan 0.000 0.451 251 T N -0.088 114.342 114.554 -0.206 0.000 5.063 251 T HA 0.012 4.362 4.350 0.000 0.000 0.304 251 T C 0.714 175.462 174.700 0.080 0.000 1.004 251 T CA 0.442 62.490 62.100 -0.087 0.000 0.503 251 T CB -0.550 68.231 68.868 -0.145 0.000 0.746 251 T HN 0.594 nan 8.240 nan 0.000 0.503 252 R N 0.473 121.035 120.500 0.103 0.000 3.953 252 R HA -0.125 4.215 4.340 0.000 0.000 0.340 252 R C 0.613 176.951 176.300 0.065 0.000 1.195 252 R CA 0.695 56.858 56.100 0.105 0.000 0.929 252 R CB -1.910 28.495 30.300 0.175 0.000 1.402 252 R HN 0.604 nan 8.270 nan 0.000 0.540 253 G N -0.108 108.760 108.800 0.113 0.000 2.444 253 G HA2 0.402 4.362 3.960 0.000 0.000 0.268 253 G HA3 0.402 4.362 3.960 0.000 0.000 0.268 253 G C -0.068 174.810 174.900 -0.036 0.000 1.203 253 G CA -0.318 44.868 45.100 0.143 0.000 0.835 253 G HN 0.240 nan 8.290 nan 0.000 0.543 254 C N 1.391 120.633 119.300 -0.097 0.000 2.251 254 C HA 0.788 5.248 4.460 0.000 0.000 0.323 254 C C 0.742 175.765 174.990 0.055 0.000 1.241 254 C CA -0.533 58.301 59.018 -0.306 0.000 1.601 254 C CB -0.168 26.927 27.740 -1.074 0.000 2.251 254 C HN 0.875 nan 8.230 nan 0.000 0.488 255 T N 3.026 117.564 114.554 -0.026 0.000 2.812 255 T HA 0.785 5.135 4.350 0.000 0.000 0.294 255 T C -1.554 173.084 174.700 -0.104 0.000 1.159 255 T CA -0.391 61.704 62.100 -0.009 0.000 1.008 255 T CB 1.005 69.733 68.868 -0.233 0.000 1.289 255 T HN 0.514 nan 8.240 nan 0.000 0.514 256 I N 2.419 122.936 120.570 -0.089 0.000 2.534 256 I HA 0.410 4.580 4.170 0.000 0.000 0.288 256 I C -1.397 174.638 176.117 -0.135 0.000 1.077 256 I CA -0.967 60.245 61.300 -0.147 0.000 1.051 256 I CB 1.976 39.926 38.000 -0.084 0.000 1.234 256 I HN 0.552 nan 8.210 nan 0.000 0.425 257 Y N 4.396 124.464 120.300 -0.388 0.000 2.328 257 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 257 Y C 0.365 175.811 175.900 -0.757 0.000 1.008 257 Y CA -1.247 56.500 58.100 -0.588 0.000 1.129 257 Y CB 1.730 39.848 38.460 -0.569 0.000 1.185 257 Y HN 0.613 nan 8.280 nan 0.000 0.476 258 A N 3.492 125.776 122.820 -0.894 0.000 2.569 258 A HA 0.802 5.122 4.320 0.000 0.000 0.290 258 A C -1.707 175.329 177.584 -0.913 0.000 1.136 258 A CA -0.779 50.730 52.037 -0.880 0.000 0.710 258 A CB 1.564 20.189 19.000 -0.626 0.000 1.303 258 A HN 0.672 nan 8.150 nan 0.000 0.413 259 W N 0.358 121.555 121.300 -0.172 0.000 2.639 259 W HA 0.399 5.059 4.660 0.000 0.000 0.347 259 W C -0.554 175.994 176.519 0.048 0.000 1.067 259 W CA -0.378 56.951 57.345 -0.026 0.000 1.218 259 W CB 1.548 30.958 29.460 -0.083 0.000 1.393 259 W HN 0.795 nan 8.180 nan 0.000 0.557 260 D N 1.197 121.717 120.400 0.200 0.000 2.358 260 D HA 0.153 4.794 4.640 0.000 0.000 0.244 260 D C -1.436 174.606 176.300 -0.430 0.000 1.163 260 D CA -1.765 51.987 54.000 -0.413 0.000 0.945 260 D CB 1.470 42.242 40.800 -0.048 0.000 1.152 260 D HN -0.114 nan 8.370 nan 0.000 0.451 261 P HA 0.013 nan 4.420 nan 0.000 0.223 261 P C 0.665 177.866 177.300 -0.164 0.000 1.151 261 P CA 0.829 63.742 63.100 -0.312 0.000 0.787 261 P CB 0.343 31.890 31.700 -0.255 0.000 0.788 262 S N -1.744 113.880 115.700 -0.128 0.000 2.562 262 S HA 0.237 4.707 4.470 0.000 0.000 0.221 262 S C 1.532 176.095 174.600 -0.062 0.000 0.975 262 S CA 0.818 58.981 58.200 -0.061 0.000 0.918 262 S CB -0.526 62.669 63.200 -0.008 0.000 0.772 262 S HN 0.311 nan 8.310 nan 0.000 0.531 263 G N 1.852 110.616 108.800 -0.060 0.000 2.134 263 G HA2 -0.207 3.754 3.960 0.000 0.000 0.209 263 G HA3 -0.207 3.754 3.960 0.000 0.000 0.209 263 G C -0.411 174.560 174.900 0.118 0.000 0.993 263 G CA -0.603 44.453 45.100 -0.072 0.000 0.669 263 G HN 0.516 nan 8.290 nan 0.000 0.519 264 N N 0.484 119.294 118.700 0.184 0.000 2.422 264 N HA 0.436 5.176 4.740 0.000 0.000 0.264 264 N C 0.371 176.096 175.510 0.358 0.000 1.063 264 N CA -0.532 52.662 53.050 0.240 0.000 0.959 264 N CB 0.769 39.408 38.487 0.252 0.000 1.087 264 N HN 0.370 nan 8.380 nan 0.000 0.483 265 R N 3.287 123.929 120.500 0.236 0.000 2.390 265 R HA 0.277 4.617 4.340 0.000 0.000 0.291 265 R C -1.038 175.296 176.300 0.056 0.000 1.070 265 R CA -0.209 55.848 56.100 -0.073 0.000 1.014 265 R CB 0.303 30.329 30.300 -0.456 0.000 1.007 265 R HN 0.552 nan 8.270 nan 0.000 0.466 266 F N 0.253 120.158 119.950 -0.074 0.000 2.620 266 F HA 0.557 5.084 4.527 0.000 0.000 0.320 266 F C -1.006 174.800 175.800 0.010 0.000 1.069 266 F CA -1.190 56.864 58.000 0.090 0.000 0.953 266 F CB 1.351 40.499 39.000 0.247 0.000 1.322 266 F HN 0.488 nan 8.300 nan 0.000 0.479 267 E N 0.635 120.989 120.200 0.256 0.000 2.266 267 E HA 0.546 4.897 4.350 0.000 0.000 0.268 267 E C -1.685 175.186 176.600 0.452 0.000 0.879 267 E CA -0.966 55.550 56.400 0.194 0.000 0.762 267 E CB 2.226 32.023 29.700 0.161 0.000 1.199 267 E HN 0.873 nan 8.360 nan 0.000 0.422 268 T N 1.964 116.727 114.554 0.349 0.000 2.864 268 T HA 0.597 4.947 4.350 0.000 0.000 0.299 268 T C -0.609 174.304 174.700 0.355 0.000 1.011 268 T CA -0.716 61.602 62.100 0.365 0.000 0.975 268 T CB -0.013 69.003 68.868 0.247 0.000 0.962 268 T HN 0.402 nan 8.240 nan 0.000 0.448 269 F N 2.178 122.218 119.950 0.150 0.000 2.824 269 F HA 0.971 5.498 4.527 0.000 0.000 0.330 269 F C -1.424 174.455 175.800 0.131 0.000 1.175 269 F CA -2.034 56.040 58.000 0.123 0.000 0.974 269 F CB 1.816 40.874 39.000 0.096 0.000 1.430 269 F HN 0.785 nan 8.300 nan 0.000 0.507 270 M N 0.934 120.412 119.600 -0.203 0.000 2.562 270 M HA 0.847 5.327 4.480 0.000 0.000 0.281 270 M C -0.709 175.590 176.300 -0.001 0.000 1.195 270 M CA 0.081 55.199 55.300 -0.305 0.000 0.888 270 M CB 1.709 34.258 32.600 -0.084 0.000 1.731 270 M HN 2.237 nan 8.290 nan 0.000 0.493 271 G N -0.102 108.696 108.800 -0.003 0.000 2.479 271 G HA2 0.615 4.575 3.960 0.000 0.000 0.686 271 G HA3 0.615 4.575 3.960 0.000 0.000 0.686 271 G C -0.254 174.715 174.900 0.114 0.000 1.295 271 G CA -0.092 45.039 45.100 0.051 0.000 0.922 271 G HN 2.992 nan 8.290 nan 0.000 0.582 272 G N -1.592 107.234 108.800 0.043 0.000 2.375 272 G HA2 0.631 4.591 3.960 0.000 0.000 0.663 272 G HA3 0.631 4.591 3.960 0.000 0.000 0.663 272 G C -0.310 174.496 174.900 -0.157 0.000 1.391 272 G CA 0.187 45.269 45.100 -0.031 0.000 0.949 272 G HN 2.247 nan 8.290 nan 0.000 0.646 273 Y N -0.631 119.588 120.300 -0.135 0.000 2.486 273 Y HA 0.824 5.374 4.550 0.000 0.000 0.356 273 Y C 0.731 176.382 175.900 -0.415 0.000 1.330 273 Y CA -0.902 57.049 58.100 -0.248 0.000 1.557 273 Y CB 0.806 39.259 38.460 -0.012 0.000 1.647 273 Y HN 0.553 nan 8.280 nan 0.000 0.585 274 H N 1.071 120.383 119.070 0.404 0.000 2.530 274 H HA 0.311 4.868 4.556 0.000 0.000 0.246 274 H C -2.729 172.799 175.328 0.333 0.000 1.346 274 H CA -1.887 54.318 56.048 0.262 0.000 1.424 274 H CB 0.389 30.302 29.762 0.252 0.000 1.445 274 H HN 0.481 nan 8.280 nan 0.000 0.511 275 P HA 0.169 nan 4.420 nan 0.000 0.274 275 P C -0.722 176.528 177.300 -0.083 0.000 1.237 275 P CA -0.133 63.227 63.100 0.432 0.000 0.793 275 P CB 1.482 33.517 31.700 0.559 0.000 0.977 276 Y N -0.226 119.833 120.300 -0.402 0.000 2.576 276 Y HA 0.283 4.833 4.550 0.000 0.000 0.346 276 Y C -1.375 174.134 175.900 -0.653 0.000 1.018 276 Y CA -1.997 55.832 58.100 -0.451 0.000 1.050 276 Y CB 1.417 39.491 38.460 -0.644 0.000 1.280 276 Y HN 0.214 nan 8.280 nan 0.000 0.474 277 P HA -0.222 nan 4.420 nan 0.000 0.218 277 P C 0.747 177.782 177.300 -0.442 0.000 1.152 277 P CA 2.234 64.761 63.100 -0.956 0.000 0.857 277 P CB 0.201 31.615 31.700 -0.477 0.000 0.787 278 D N -2.655 117.616 120.400 -0.215 0.000 2.363 278 D HA -0.145 4.495 4.640 0.000 0.000 0.220 278 D C 0.455 176.884 176.300 0.215 0.000 0.994 278 D CA 0.229 54.224 54.000 -0.008 0.000 0.890 278 D CB -0.754 40.060 40.800 0.023 0.000 0.906 278 D HN 0.280 nan 8.370 nan 0.000 0.530 279 Y N 0.852 121.180 120.300 0.046 0.000 2.304 279 Y HA 0.177 4.727 4.550 0.000 0.000 0.327 279 Y C 1.304 177.282 175.900 0.130 0.000 1.209 279 Y CA -0.974 57.194 58.100 0.114 0.000 1.299 279 Y CB 0.959 39.542 38.460 0.206 0.000 1.249 279 Y HN -0.242 nan 8.280 nan 0.000 0.519 280 E N 3.820 124.165 120.200 0.241 0.000 2.313 280 E HA 0.216 4.566 4.350 0.000 0.000 0.272 280 E C -2.206 174.494 176.600 0.167 0.000 1.038 280 E CA -1.793 54.703 56.400 0.159 0.000 0.863 280 E CB 0.865 30.607 29.700 0.069 0.000 1.060 280 E HN 0.383 nan 8.360 nan 0.000 0.402 281 P HA 0.169 nan 4.420 nan 0.000 0.272 281 P C -0.238 177.085 177.300 0.037 0.000 1.230 281 P CA -0.162 63.020 63.100 0.138 0.000 0.788 281 P CB 0.855 32.640 31.700 0.141 0.000 0.949 282 L N 0.796 122.025 121.223 0.010 0.000 2.399 282 L HA 0.398 4.739 4.340 0.000 0.000 0.265 282 L C 0.722 177.487 176.870 -0.176 0.000 1.089 282 L CA -0.406 54.346 54.840 -0.147 0.000 0.802 282 L CB 1.213 43.152 42.059 -0.200 0.000 1.180 282 L HN 0.407 nan 8.230 nan 0.000 0.454 283 S N -0.037 115.461 115.700 -0.337 0.000 2.542 283 S HA 0.608 5.078 4.470 0.000 0.000 0.293 283 S C -1.589 172.704 174.600 -0.512 0.000 1.089 283 S CA -0.591 57.452 58.200 -0.261 0.000 0.961 283 S CB 1.555 64.678 63.200 -0.129 0.000 1.062 283 S HN 0.386 nan 8.310 nan 0.000 0.483 284 W N 1.402 122.669 121.300 -0.055 0.000 2.785 284 W HA 0.447 5.107 4.660 -0.000 0.000 0.333 284 W C 0.426 176.944 176.519 -0.001 0.000 1.062 284 W CA -0.769 56.545 57.345 -0.052 0.000 1.233 284 W CB 1.114 30.518 29.460 -0.093 0.000 1.413 284 W HN 0.671 nan 8.180 nan 0.000 0.489 285 T N -1.125 113.566 114.554 0.228 0.000 2.898 285 T HA -0.023 4.327 4.350 0.000 0.000 0.301 285 T C 0.599 175.447 174.700 0.247 0.000 1.049 285 T CA -0.145 62.068 62.100 0.188 0.000 1.095 285 T CB 0.868 69.814 68.868 0.130 0.000 0.976 285 T HN 0.469 nan 8.240 nan 0.000 0.539 286 Y N 2.323 122.699 120.300 0.128 0.000 2.165 286 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 286 Y C 2.105 178.075 175.900 0.117 0.000 1.155 286 Y CA 2.477 60.675 58.100 0.164 0.000 1.164 286 Y CB -0.768 37.769 38.460 0.127 0.000 0.978 286 Y HN 0.925 nan 8.280 nan 0.000 0.513 287 D N -1.270 119.187 120.400 0.094 0.000 2.221 287 D HA -0.223 4.417 4.640 0.000 0.000 0.204 287 D C 1.873 178.113 176.300 -0.101 0.000 0.982 287 D CA 1.404 55.381 54.000 -0.038 0.000 0.857 287 D CB -0.603 40.222 40.800 0.041 0.000 0.934 287 D HN 0.342 nan 8.370 nan 0.000 0.475 288 N N -0.356 118.342 118.700 -0.004 0.000 2.173 288 N HA -0.144 4.596 4.740 0.000 0.000 0.184 288 N C 1.535 176.992 175.510 -0.088 0.000 1.025 288 N CA 0.497 53.554 53.050 0.011 0.000 0.852 288 N CB -0.303 38.298 38.487 0.190 0.000 0.998 288 N HN 0.230 nan 8.380 nan 0.000 0.427 289 F N 2.281 122.087 119.950 -0.239 0.000 2.161 289 F HA -0.035 4.493 4.527 0.000 0.000 0.300 289 F C 2.227 177.728 175.800 -0.499 0.000 1.089 289 F CA 1.406 59.212 58.000 -0.323 0.000 1.282 289 F CB -0.705 38.163 39.000 -0.219 0.000 1.010 289 F HN 0.095 nan 8.300 nan 0.000 0.485 290 A N -0.331 121.952 122.820 -0.896 0.000 2.076 290 A HA -0.209 4.111 4.320 0.000 0.000 0.220 290 A C 1.980 179.018 177.584 -0.910 0.000 1.160 290 A CA 1.799 52.900 52.037 -1.559 0.000 0.653 290 A CB -0.655 17.629 19.000 -1.193 0.000 0.801 290 A HN 0.671 nan 8.150 nan 0.000 0.455 291 Q N -0.749 118.751 119.800 -0.500 0.000 2.319 291 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 291 Q C 1.097 176.958 176.000 -0.231 0.000 0.884 291 Q CA 0.068 55.705 55.803 -0.277 0.000 0.938 291 Q CB 0.444 29.073 28.738 -0.181 0.000 1.098 291 Q HN 0.575 nan 8.270 nan 0.000 0.517 292 G N 0.012 108.625 108.800 -0.312 0.000 2.588 292 G HA2 0.250 4.210 3.960 0.000 0.000 0.281 292 G HA3 0.250 4.210 3.960 0.000 0.000 0.281 292 G C 0.316 175.127 174.900 -0.148 0.000 1.236 292 G CA -0.511 44.441 45.100 -0.247 0.000 0.969 292 G HN 0.050 nan 8.290 nan 0.000 0.504 293 L N -0.291 120.896 121.223 -0.061 0.000 2.395 293 L HA 0.127 4.467 4.340 0.000 0.000 0.218 293 L C 1.557 178.579 176.870 0.253 0.000 1.130 293 L CA 0.994 55.885 54.840 0.084 0.000 0.826 293 L CB -0.087 41.980 42.059 0.014 0.000 0.941 293 L HN 0.351 nan 8.230 nan 0.000 0.451 294 D N -1.931 118.556 120.400 0.145 0.000 2.340 294 D HA -0.026 4.614 4.640 0.000 0.000 0.217 294 D C 0.194 176.511 176.300 0.028 0.000 1.081 294 D CA -0.061 54.029 54.000 0.150 0.000 0.842 294 D CB 0.111 41.144 40.800 0.388 0.000 0.934 294 D HN 0.142 nan 8.370 nan 0.000 0.511 295 Y N 2.169 122.212 120.300 -0.429 0.000 2.544 295 Y HA 0.123 4.673 4.550 0.000 0.000 0.330 295 Y C -1.520 174.338 175.900 -0.069 0.000 1.136 295 Y CA -2.286 55.459 58.100 -0.592 0.000 1.417 295 Y CB 0.852 38.933 38.460 -0.632 0.000 1.229 295 Y HN -0.162 nan 8.280 nan 0.000 0.532 296 P HA -0.258 nan 4.420 nan 0.000 0.218 296 P C -0.199 176.981 177.300 -0.200 0.000 1.154 296 P CA 1.635 64.706 63.100 -0.049 0.000 0.872 296 P CB 0.098 31.798 31.700 0.000 0.000 0.790 297 Q N -0.046 119.318 119.800 -0.726 0.000 2.259 297 Q HA 0.315 4.655 4.340 0.000 0.000 0.246 297 Q C -0.010 175.889 176.000 -0.168 0.000 0.920 297 Q CA -0.172 55.388 55.803 -0.405 0.000 0.895 297 Q CB 0.895 29.363 28.738 -0.451 0.000 1.220 297 Q HN -0.075 nan 8.270 nan 0.000 0.439 298 R N 0.000 120.510 120.500 0.017 0.000 2.786 298 R HA 0.000 4.340 4.340 0.000 0.000 0.208 298 R CA 0.000 56.156 56.100 0.093 0.000 0.921 298 R CB 0.000 30.374 30.300 0.124 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535