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 2v51_1_D DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXXSYV DATA SEQUENCE GDEAQSKXXX LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.856 174.700 0.260 0.000 1.109 5 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 5 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 6 T N -1.375 113.298 114.554 0.199 0.000 0.543 6 T HA 0.346 4.696 4.350 -0.001 0.000 0.774 6 T C -0.268 174.579 174.700 0.244 0.000 0.992 6 T CA -0.318 61.905 62.100 0.206 0.000 4.076 6 T CB -1.484 67.510 68.868 0.210 0.000 2.302 6 T HN 2.083 nan 8.240 nan 0.000 0.398 7 A N 3.604 126.513 122.820 0.149 0.000 2.407 7 A HA 0.703 5.023 4.320 -0.001 0.000 0.248 7 A C 0.763 178.401 177.584 0.090 0.000 1.082 7 A CA -0.706 51.376 52.037 0.074 0.000 0.785 7 A CB 0.231 19.346 19.000 0.191 0.000 1.020 7 A HN 1.069 nan 8.150 nan 0.000 0.489 8 L N 1.568 122.792 121.223 0.002 0.000 2.334 8 L HA 0.628 4.968 4.340 -0.001 0.000 0.275 8 L C -0.734 176.134 176.870 -0.004 0.000 1.036 8 L CA -0.888 53.897 54.840 -0.092 0.000 0.807 8 L CB 1.634 43.601 42.059 -0.154 0.000 1.231 8 L HN 0.368 nan 8.230 nan 0.000 0.438 9 V N 1.476 121.374 119.914 -0.027 0.000 2.443 9 V HA 0.298 4.417 4.120 -0.001 0.000 0.293 9 V C -0.814 175.328 176.094 0.080 0.000 1.021 9 V CA -0.510 61.735 62.300 -0.091 0.000 0.848 9 V CB 1.919 33.419 31.823 -0.539 0.000 0.998 9 V HN 0.906 nan 8.190 nan 0.000 0.424 10 C N 4.382 123.727 119.300 0.075 0.000 2.340 10 C HA 0.687 5.147 4.460 -0.001 0.000 0.323 10 C C -0.694 174.386 174.990 0.150 0.000 1.260 10 C CA -0.447 58.660 59.018 0.148 0.000 1.464 10 C CB 0.720 28.510 27.740 0.083 0.000 2.156 10 C HN 0.965 nan 8.230 nan 0.000 0.476 11 D N 4.348 124.867 120.400 0.200 0.000 2.427 11 D HA 0.258 4.898 4.640 -0.001 0.000 0.226 11 D C -0.196 176.145 176.300 0.069 0.000 1.076 11 D CA -0.049 54.036 54.000 0.141 0.000 0.849 11 D CB 0.526 41.444 40.800 0.198 0.000 1.052 11 D HN 0.623 nan 8.370 nan 0.000 0.515 12 N N 3.376 122.119 118.700 0.072 0.000 2.671 12 N HA 0.214 4.954 4.740 -0.001 0.000 0.274 12 N C 0.417 175.909 175.510 -0.031 0.000 1.188 12 N CA -0.135 52.924 53.050 0.015 0.000 1.065 12 N CB 0.991 39.529 38.487 0.086 0.000 1.415 12 N HN 0.413 nan 8.380 nan 0.000 0.511 13 G N 0.040 108.803 108.800 -0.062 0.000 2.507 13 G HA2 0.126 4.085 3.960 -0.001 0.000 0.271 13 G HA3 0.126 4.085 3.960 -0.001 0.000 0.271 13 G C 0.797 175.658 174.900 -0.065 0.000 1.189 13 G CA -0.531 44.535 45.100 -0.056 0.000 0.859 13 G HN 0.309 nan 8.290 nan 0.000 0.542 14 S N 0.574 116.242 115.700 -0.053 0.000 2.419 14 S HA -0.083 4.386 4.470 -0.001 0.000 0.233 14 S C 2.134 176.736 174.600 0.004 0.000 1.016 14 S CA 1.367 59.531 58.200 -0.059 0.000 0.974 14 S CB 0.049 63.185 63.200 -0.106 0.000 0.786 14 S HN 0.821 nan 8.310 nan 0.000 0.492 15 G N 0.040 108.836 108.800 -0.006 0.000 2.853 15 G HA2 0.451 4.411 3.960 -0.001 0.000 0.202 15 G HA3 0.451 4.411 3.960 -0.001 0.000 0.202 15 G C 0.130 175.032 174.900 0.004 0.000 1.118 15 G CA -0.232 44.895 45.100 0.046 0.000 0.831 15 G HN 0.328 nan 8.290 nan 0.000 0.613 16 L N 1.220 122.404 121.223 -0.065 0.000 2.386 16 L HA 0.574 4.913 4.340 -0.001 0.000 0.271 16 L C -0.874 175.861 176.870 -0.224 0.000 0.993 16 L CA -1.007 53.753 54.840 -0.133 0.000 0.819 16 L CB 2.930 44.939 42.059 -0.083 0.000 1.294 16 L HN -0.178 nan 8.230 nan 0.000 0.414 17 V N 2.404 122.036 119.914 -0.469 0.000 2.439 17 V HA 0.338 4.458 4.120 -0.001 0.000 0.282 17 V C -0.208 175.630 176.094 -0.426 0.000 1.039 17 V CA -0.592 61.365 62.300 -0.572 0.000 0.913 17 V CB 1.533 32.662 31.823 -1.156 0.000 0.983 17 V HN 0.565 nan 8.190 nan 0.000 0.460 18 K N 3.758 124.072 120.400 -0.144 0.000 2.339 18 K HA 0.805 5.125 4.320 -0.001 0.000 0.264 18 K C -0.480 176.174 176.600 0.090 0.000 0.986 18 K CA 0.061 56.323 56.287 -0.042 0.000 0.866 18 K CB 1.842 34.405 32.500 0.106 0.000 1.103 18 K HN 0.876 nan 8.250 nan 0.000 0.441 19 A N 1.677 124.494 122.820 -0.005 0.000 2.498 19 A HA 0.947 5.266 4.320 -0.001 0.000 0.298 19 A C -0.284 177.366 177.584 0.111 0.000 1.075 19 A CA -0.102 52.045 52.037 0.182 0.000 0.714 19 A CB 1.715 20.799 19.000 0.140 0.000 1.299 19 A HN 0.712 nan 8.150 nan 0.000 0.407 20 G N -0.489 108.490 108.800 0.297 0.000 2.441 20 G HA2 0.496 4.456 3.960 -0.001 0.000 0.225 20 G HA3 0.496 4.456 3.960 -0.001 0.000 0.225 20 G C -1.711 173.159 174.900 -0.049 0.000 1.200 20 G CA -0.552 44.602 45.100 0.091 0.000 0.947 20 G HN 0.725 nan 8.290 nan 0.000 0.484 21 F N 1.544 121.738 119.950 0.407 0.000 2.482 21 F HA 0.712 5.238 4.527 -0.001 0.000 0.331 21 F C 0.819 176.744 175.800 0.208 0.000 1.115 21 F CA -0.343 57.786 58.000 0.216 0.000 0.955 21 F CB 2.265 41.333 39.000 0.112 0.000 1.136 21 F HN 0.641 nan 8.300 nan 0.000 0.452 22 A N 1.905 124.862 122.820 0.228 0.000 2.492 22 A HA 0.488 4.808 4.320 -0.001 0.000 0.254 22 A C 1.116 178.784 177.584 0.141 0.000 1.091 22 A CA 0.791 52.880 52.037 0.087 0.000 0.768 22 A CB -0.549 18.504 19.000 0.087 0.000 1.028 22 A HN 1.508 nan 8.150 nan 0.000 0.498 23 G N 2.192 111.051 108.800 0.099 0.000 2.278 23 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.210 23 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.210 23 G C -0.079 174.911 174.900 0.151 0.000 1.000 23 G CA 0.180 45.345 45.100 0.108 0.000 0.635 23 G HN 0.738 nan 8.290 nan 0.000 0.495 24 D N 0.708 121.266 120.400 0.264 0.000 2.312 24 D HA 0.509 5.149 4.640 -0.001 0.000 0.248 24 D C 0.762 177.262 176.300 0.333 0.000 1.086 24 D CA -0.572 53.604 54.000 0.293 0.000 0.948 24 D CB 0.957 41.986 40.800 0.383 0.000 1.162 24 D HN 0.001 nan 8.370 nan 0.000 0.446 25 D N -0.231 120.292 120.400 0.205 0.000 2.323 25 D HA 0.143 4.783 4.640 -0.001 0.000 0.209 25 D C 0.077 176.481 176.300 0.173 0.000 0.973 25 D CA 0.579 54.684 54.000 0.174 0.000 0.874 25 D CB 0.358 41.205 40.800 0.079 0.000 0.930 25 D HN 0.337 nan 8.370 nan 0.000 0.521 26 A N 0.710 123.552 122.820 0.036 0.000 2.549 26 A HA 0.536 4.855 4.320 -0.001 0.000 0.297 26 A C -2.718 174.324 177.584 -0.904 0.000 1.061 26 A CA -1.324 50.516 52.037 -0.329 0.000 0.690 26 A CB 1.683 20.505 19.000 -0.298 0.000 1.287 26 A HN -0.229 nan 8.150 nan 0.000 0.402 27 P HA 0.117 nan 4.420 nan 0.000 0.268 27 P C 0.159 177.040 177.300 -0.699 0.000 1.205 27 P CA 0.069 62.112 63.100 -1.761 0.000 0.771 27 P CB 0.955 31.740 31.700 -1.525 0.000 0.858 28 R N 2.311 122.598 120.500 -0.355 0.000 2.189 28 R HA 0.148 4.487 4.340 -0.001 0.000 0.218 28 R C 0.499 176.746 176.300 -0.088 0.000 1.074 28 R CA 1.082 57.116 56.100 -0.111 0.000 0.991 28 R CB -0.170 30.195 30.300 0.108 0.000 0.883 28 R HN 0.663 nan 8.270 nan 0.000 0.457 29 A N -0.648 122.118 122.820 -0.090 0.000 2.455 29 A HA 0.620 4.940 4.320 -0.001 0.000 0.300 29 A C -1.553 176.081 177.584 0.083 0.000 1.040 29 A CA -0.665 51.407 52.037 0.059 0.000 0.697 29 A CB 2.057 21.159 19.000 0.171 0.000 1.265 29 A HN -0.042 nan 8.150 nan 0.000 0.407 30 V N 3.109 123.116 119.914 0.154 0.000 2.509 30 V HA 0.591 4.710 4.120 -0.001 0.000 0.289 30 V C -1.098 175.110 176.094 0.191 0.000 1.026 30 V CA -0.299 62.053 62.300 0.088 0.000 0.872 30 V CB 0.260 32.113 31.823 0.050 0.000 1.017 30 V HN 0.945 nan 8.190 nan 0.000 0.436 31 F N 3.901 123.859 119.950 0.014 0.000 2.613 31 F HA 0.942 5.468 4.527 -0.001 0.000 0.310 31 F C -2.931 172.866 175.800 -0.006 0.000 1.085 31 F CA -2.991 55.014 58.000 0.010 0.000 0.945 31 F CB 1.885 40.903 39.000 0.031 0.000 1.298 31 F HN 0.211 nan 8.300 nan 0.000 0.455 32 P HA 0.092 nan 4.420 nan 0.000 0.271 32 P C -0.569 176.706 177.300 -0.043 0.000 1.216 32 P CA -0.279 62.819 63.100 -0.004 0.000 0.776 32 P CB 1.257 32.962 31.700 0.008 0.000 0.881 33 S N 3.859 119.496 115.700 -0.105 0.000 3.483 33 S HA 0.519 4.988 4.470 -0.001 0.000 0.274 33 S C 0.523 175.027 174.600 -0.160 0.000 1.289 33 S CA -0.620 57.504 58.200 -0.127 0.000 0.938 33 S CB -1.165 61.943 63.200 -0.152 0.000 1.453 33 S HN 0.463 nan 8.310 nan 0.000 0.494 34 I N -1.629 118.834 120.570 -0.177 0.000 2.894 34 I HA 0.831 5.001 4.170 -0.001 0.000 0.302 34 I C -1.441 174.566 176.117 -0.182 0.000 1.188 34 I CA -1.463 59.659 61.300 -0.297 0.000 1.014 34 I CB 2.170 39.924 38.000 -0.411 0.000 1.242 34 I HN 0.100 nan 8.210 nan 0.000 0.430 35 V N 3.044 122.852 119.914 -0.177 0.000 2.531 35 V HA 0.750 4.870 4.120 -0.001 0.000 0.301 35 V C 0.349 176.382 176.094 -0.103 0.000 1.034 35 V CA -0.304 61.928 62.300 -0.114 0.000 0.865 35 V CB 1.833 33.600 31.823 -0.092 0.000 0.995 35 V HN 1.003 nan 8.190 nan 0.000 0.424 36 G N 3.320 112.080 108.800 -0.066 0.000 2.372 36 G HA2 0.684 4.643 3.960 -0.001 0.000 0.323 36 G HA3 0.684 4.643 3.960 -0.001 0.000 0.323 36 G C -0.827 174.029 174.900 -0.072 0.000 1.152 36 G CA -0.584 44.486 45.100 -0.049 0.000 0.906 36 G HN 0.547 nan 8.290 nan 0.000 0.460 37 R N 2.739 123.195 120.500 -0.072 0.000 2.604 37 R HA 0.587 4.927 4.340 -0.001 0.000 0.287 37 R C -1.346 174.901 176.300 -0.087 0.000 0.970 37 R CA -1.459 54.583 56.100 -0.096 0.000 0.946 37 R CB 1.157 31.414 30.300 -0.071 0.000 1.127 37 R HN 0.317 nan 8.270 nan 0.000 0.473 38 P HA -0.383 nan 4.420 nan 0.000 0.260 38 P C -0.461 176.815 177.300 -0.039 0.000 0.781 38 P CA 2.854 65.906 63.100 -0.081 0.000 1.077 38 P CB -0.239 31.420 31.700 -0.069 0.000 0.829 53 Y N 2.800 123.084 120.300 -0.028 0.000 2.409 53 Y HA 0.675 5.225 4.550 -0.001 0.000 0.343 53 Y C 0.088 175.925 175.900 -0.104 0.000 0.973 53 Y CA -1.268 56.806 58.100 -0.043 0.000 1.064 53 Y CB 1.960 40.398 38.460 -0.037 0.000 1.207 53 Y HN 0.411 nan 8.280 nan 0.000 0.452 54 V N 2.451 122.347 119.914 -0.029 0.000 2.581 54 V HA 0.778 4.897 4.120 -0.001 0.000 0.303 54 V C 0.606 176.424 176.094 -0.459 0.000 1.041 54 V CA -0.051 62.092 62.300 -0.262 0.000 0.907 54 V CB 0.886 32.504 31.823 -0.343 0.000 0.994 54 V HN 1.119 nan 8.190 nan 0.000 0.442 55 G N 3.434 112.086 108.800 -0.247 0.000 2.556 55 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.283 55 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.283 55 G C 0.558 175.431 174.900 -0.044 0.000 1.177 55 G CA 0.578 45.628 45.100 -0.084 0.000 0.978 55 G HN 0.635 nan 8.290 nan 0.000 0.554 56 D N 0.577 120.974 120.400 -0.004 0.000 2.133 56 D HA -0.063 4.576 4.640 -0.001 0.000 0.195 56 D C 2.214 178.496 176.300 -0.031 0.000 0.997 56 D CA 1.668 55.672 54.000 0.008 0.000 0.840 56 D CB -0.291 40.526 40.800 0.029 0.000 0.947 56 D HN 0.629 nan 8.370 nan 0.000 0.452 57 E N 0.216 120.382 120.200 -0.057 0.000 2.130 57 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 57 E C 1.967 178.528 176.600 -0.064 0.000 0.998 57 E CA 1.343 57.691 56.400 -0.087 0.000 0.806 57 E CB -0.005 29.651 29.700 -0.074 0.000 0.738 57 E HN 0.244 nan 8.360 nan 0.000 0.459 58 A N 0.117 122.925 122.820 -0.020 0.000 1.970 58 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 58 A C 1.997 179.580 177.584 -0.003 0.000 1.170 58 A CA 1.084 53.136 52.037 0.025 0.000 0.645 58 A CB -0.375 18.624 19.000 -0.002 0.000 0.816 58 A HN 0.253 nan 8.150 nan 0.000 0.447 59 Q N 0.837 120.625 119.800 -0.020 0.000 2.242 59 Q HA -0.189 4.151 4.340 -0.001 0.000 0.211 59 Q C 0.350 176.347 176.000 -0.006 0.000 0.992 59 Q CA 1.577 57.372 55.803 -0.012 0.000 0.889 59 Q CB -0.222 28.514 28.738 -0.004 0.000 0.913 59 Q HN 0.673 nan 8.270 nan 0.000 0.422 60 S N -0.856 114.837 115.700 -0.012 0.000 3.158 60 S HA 0.658 5.128 4.470 -0.001 0.000 0.215 60 S C -0.350 174.255 174.600 0.008 0.000 1.359 60 S CA -0.076 58.119 58.200 -0.009 0.000 0.974 60 S CB 1.141 64.326 63.200 -0.026 0.000 1.336 60 S HN 0.373 nan 8.310 nan 0.000 0.488 66 T N 2.242 116.787 114.554 -0.015 0.000 2.769 66 T HA 0.585 4.935 4.350 -0.001 0.000 0.293 66 T C -0.090 174.584 174.700 -0.044 0.000 0.931 66 T CA -0.146 61.941 62.100 -0.021 0.000 1.139 66 T CB 1.012 69.868 68.868 -0.021 0.000 0.881 66 T HN 0.356 nan 8.240 nan 0.000 0.532 67 L N 3.440 124.629 121.223 -0.056 0.000 2.331 67 L HA 0.518 4.858 4.340 -0.001 0.000 0.278 67 L C 0.324 177.110 176.870 -0.139 0.000 1.106 67 L CA 0.031 54.795 54.840 -0.126 0.000 0.824 67 L CB 0.841 42.801 42.059 -0.166 0.000 1.142 67 L HN 0.525 nan 8.230 nan 0.000 0.443 68 K N 2.640 122.931 120.400 -0.182 0.000 2.270 68 K HA 0.466 4.785 4.320 -0.001 0.000 0.255 68 K C -1.527 174.942 176.600 -0.219 0.000 0.936 68 K CA -0.388 55.822 56.287 -0.128 0.000 0.809 68 K CB 1.037 33.488 32.500 -0.081 0.000 1.131 68 K HN 0.226 nan 8.250 nan 0.000 0.427 69 Y N 4.295 124.539 120.300 -0.092 0.000 2.385 69 Y HA 0.258 4.808 4.550 -0.001 0.000 0.341 69 Y C -1.530 174.276 175.900 -0.156 0.000 0.965 69 Y CA -2.041 55.986 58.100 -0.122 0.000 1.180 69 Y CB 1.403 39.788 38.460 -0.125 0.000 1.139 69 Y HN 0.620 nan 8.280 nan 0.000 0.502 70 P HA 0.077 nan 4.420 nan 0.000 0.240 70 P C -0.275 176.885 177.300 -0.234 0.000 1.190 70 P CA 0.970 63.967 63.100 -0.173 0.000 0.781 70 P CB 0.699 32.257 31.700 -0.237 0.000 0.931 71 I N 0.191 120.659 120.570 -0.169 0.000 2.362 71 I HA 0.285 4.455 4.170 -0.001 0.000 0.289 71 I C 0.135 176.154 176.117 -0.163 0.000 0.994 71 I CA -0.714 60.478 61.300 -0.181 0.000 1.158 71 I CB 1.959 39.866 38.000 -0.155 0.000 1.315 71 I HN -0.173 nan 8.210 nan 0.000 0.451 72 E N 6.118 126.203 120.200 -0.190 0.000 2.218 72 E HA 0.326 4.675 4.350 -0.001 0.000 0.263 72 E C -0.655 175.806 176.600 -0.232 0.000 0.879 72 E CA -0.585 55.629 56.400 -0.310 0.000 0.762 72 E CB 0.655 30.167 29.700 -0.312 0.000 1.166 72 E HN 0.726 nan 8.360 nan 0.000 0.415 73 H N 2.695 121.722 119.070 -0.072 0.000 2.820 73 H HA -0.246 4.310 4.556 -0.001 0.000 0.295 73 H C 0.880 176.209 175.328 0.001 0.000 1.187 73 H CA 0.924 56.945 56.048 -0.045 0.000 1.144 73 H CB -1.298 28.436 29.762 -0.046 0.000 1.354 73 H HN 0.987 nan 8.280 nan 0.000 0.395 74 G N -0.975 107.854 108.800 0.048 0.000 2.195 74 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.246 74 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.246 74 G C 0.099 175.010 174.900 0.018 0.000 0.984 74 G CA 0.140 45.266 45.100 0.044 0.000 0.633 74 G HN 0.359 nan 8.290 nan 0.000 0.525 75 I N 2.039 122.613 120.570 0.006 0.000 2.336 75 I HA 0.432 4.601 4.170 -0.001 0.000 0.292 75 I C 1.067 177.106 176.117 -0.130 0.000 0.991 75 I CA -1.780 59.511 61.300 -0.015 0.000 1.227 75 I CB 1.074 39.093 38.000 0.032 0.000 1.366 75 I HN 0.045 nan 8.210 nan 0.000 0.466 76 I N 5.337 125.777 120.570 -0.217 0.000 2.598 76 I HA 0.021 4.190 4.170 -0.001 0.000 0.284 76 I C 1.199 176.925 176.117 -0.652 0.000 1.140 76 I CA 0.508 61.487 61.300 -0.535 0.000 1.420 76 I CB 0.560 38.029 38.000 -0.886 0.000 1.387 76 I HN 0.669 nan 8.210 nan 0.000 0.553 77 T N 3.877 118.076 114.554 -0.592 0.000 2.980 77 T HA 0.079 4.429 4.350 -0.001 0.000 0.252 77 T C 0.412 174.884 174.700 -0.380 0.000 0.962 77 T CA -0.011 61.856 62.100 -0.389 0.000 0.932 77 T CB 0.034 68.781 68.868 -0.202 0.000 1.188 77 T HN 0.620 nan 8.240 nan 0.000 0.500 78 N N 0.195 118.638 118.700 -0.428 0.000 2.569 78 N HA 0.272 5.011 4.740 -0.001 0.000 0.254 78 N C 0.006 175.356 175.510 -0.267 0.000 1.004 78 N CA -0.495 52.411 53.050 -0.240 0.000 0.904 78 N CB 0.764 39.168 38.487 -0.138 0.000 1.165 78 N HN 0.205 nan 8.380 nan 0.000 0.513 79 W N 1.816 123.121 121.300 0.009 0.000 2.443 79 W HA 0.011 4.671 4.660 -0.001 0.000 0.296 79 W C 1.648 178.190 176.519 0.037 0.000 1.202 79 W CA 0.129 57.493 57.345 0.032 0.000 1.312 79 W CB 0.089 29.599 29.460 0.083 0.000 1.120 79 W HN 0.537 nan 8.180 nan 0.000 0.536 80 D N 0.341 120.888 120.400 0.245 0.000 2.149 80 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 80 D C 1.432 177.784 176.300 0.086 0.000 1.001 80 D CA 1.784 55.873 54.000 0.149 0.000 0.849 80 D CB -0.421 40.439 40.800 0.099 0.000 0.939 80 D HN 0.101 nan 8.370 nan 0.000 0.449 81 D N -1.030 119.379 120.400 0.014 0.000 2.213 81 D HA -0.034 4.606 4.640 -0.001 0.000 0.205 81 D C 1.882 178.125 176.300 -0.095 0.000 0.961 81 D CA 0.223 54.198 54.000 -0.041 0.000 0.853 81 D CB -0.150 40.602 40.800 -0.079 0.000 0.967 81 D HN 0.076 nan 8.370 nan 0.000 0.496 82 M N 1.074 120.565 119.600 -0.182 0.000 2.117 82 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 82 M C 1.645 177.792 176.300 -0.255 0.000 1.065 82 M CA 1.463 56.505 55.300 -0.430 0.000 1.114 82 M CB -0.204 32.005 32.600 -0.650 0.000 1.361 82 M HN -0.060 nan 8.290 nan 0.000 0.408 83 E N -0.278 120.023 120.200 0.168 0.000 2.049 83 E HA -0.291 4.059 4.350 -0.001 0.000 0.198 83 E C 2.027 178.923 176.600 0.493 0.000 1.007 83 E CA 1.832 58.550 56.400 0.529 0.000 0.809 83 E CB -0.276 29.674 29.700 0.417 0.000 0.749 83 E HN 0.537 nan 8.360 nan 0.000 0.450 84 K N 0.315 120.868 120.400 0.254 0.000 2.089 84 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 84 K C 2.146 178.884 176.600 0.230 0.000 1.048 84 K CA 1.287 57.705 56.287 0.219 0.000 0.926 84 K CB -0.086 32.468 32.500 0.090 0.000 0.714 84 K HN 0.161 nan 8.250 nan 0.000 0.448 85 I N -0.549 120.067 120.570 0.076 0.000 2.286 85 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 85 I C 2.056 178.249 176.117 0.126 0.000 1.104 85 I CA 1.142 62.472 61.300 0.049 0.000 1.397 85 I CB -0.762 37.126 38.000 -0.187 0.000 1.072 85 I HN 0.327 nan 8.210 nan 0.000 0.417 86 W N 1.130 122.466 121.300 0.060 0.000 2.355 86 W HA -0.212 4.448 4.660 -0.000 0.000 0.309 86 W C 2.715 179.029 176.519 -0.342 0.000 1.206 86 W CA 1.219 58.381 57.345 -0.305 0.000 1.284 86 W CB -1.497 27.732 29.460 -0.385 0.000 1.145 86 W HN 0.340 nan 8.180 nan 0.000 0.502 87 H N -0.912 118.411 119.070 0.423 0.000 2.353 87 H HA -0.212 4.344 4.556 -0.001 0.000 0.300 87 H C 2.169 177.756 175.328 0.432 0.000 1.090 87 H CA 2.388 58.841 56.048 0.675 0.000 1.327 87 H CB -0.350 29.850 29.762 0.730 0.000 1.383 87 H HN 0.206 nan 8.280 nan 0.000 0.508 88 H N -0.041 119.203 119.070 0.289 0.000 2.353 88 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 88 H C 2.084 177.361 175.328 -0.086 0.000 1.090 88 H CA 2.352 58.460 56.048 0.100 0.000 1.327 88 H CB -0.063 29.718 29.762 0.031 0.000 1.383 88 H HN 0.214 nan 8.280 nan 0.000 0.508 89 T N -0.077 114.455 114.554 -0.035 0.000 2.720 89 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 89 T C 1.625 176.140 174.700 -0.309 0.000 1.037 89 T CA 1.737 63.739 62.100 -0.163 0.000 1.144 89 T CB -0.396 68.387 68.868 -0.142 0.000 0.864 89 T HN 0.303 nan 8.240 nan 0.000 0.444 90 F N -0.903 118.912 119.950 -0.225 0.000 2.179 90 F HA 0.127 4.653 4.527 -0.001 0.000 0.292 90 F C 1.977 177.536 175.800 -0.401 0.000 1.089 90 F CA 0.574 58.319 58.000 -0.425 0.000 1.295 90 F CB -0.174 38.380 39.000 -0.743 0.000 1.041 90 F HN 0.149 nan 8.300 nan 0.000 0.487 91 Y N -0.661 119.623 120.300 -0.027 0.000 2.503 91 Y HA 0.041 4.590 4.550 -0.001 0.000 0.278 91 Y C 1.607 177.426 175.900 -0.135 0.000 1.111 91 Y CA 0.021 58.065 58.100 -0.094 0.000 1.270 91 Y CB -0.059 38.266 38.460 -0.225 0.000 1.063 91 Y HN -0.020 nan 8.280 nan 0.000 0.548 92 N N -0.789 117.820 118.700 -0.152 0.000 2.591 92 N HA -0.047 4.692 4.740 -0.001 0.000 0.200 92 N C 1.534 176.867 175.510 -0.294 0.000 1.040 92 N CA 0.734 53.615 53.050 -0.282 0.000 0.911 92 N CB -0.175 37.974 38.487 -0.563 0.000 1.259 92 N HN 0.129 nan 8.380 nan 0.000 0.438 93 E N 0.723 120.678 120.200 -0.409 0.000 2.016 93 E HA 0.009 4.358 4.350 -0.001 0.000 0.190 93 E C 1.587 178.129 176.600 -0.096 0.000 0.985 93 E CA 0.729 56.968 56.400 -0.269 0.000 0.802 93 E CB -0.244 29.260 29.700 -0.326 0.000 0.762 93 E HN 0.095 nan 8.360 nan 0.000 0.448 94 L N 0.663 121.837 121.223 -0.082 0.000 2.418 94 L HA 0.061 4.401 4.340 -0.001 0.000 0.218 94 L C 0.294 177.227 176.870 0.106 0.000 1.125 94 L CA 0.547 55.386 54.840 -0.001 0.000 0.835 94 L CB -0.423 41.549 42.059 -0.146 0.000 0.953 94 L HN 0.076 nan 8.230 nan 0.000 0.454 95 R N 0.065 120.586 120.500 0.035 0.000 3.188 95 R HA -0.145 4.195 4.340 -0.001 0.000 0.247 95 R C -0.401 175.958 176.300 0.097 0.000 0.918 95 R CA 0.870 57.009 56.100 0.066 0.000 0.629 95 R CB -2.567 27.772 30.300 0.065 0.000 1.087 95 R HN 0.255 nan 8.270 nan 0.000 0.462 96 V N -3.766 116.176 119.914 0.046 0.000 3.074 96 V HA 0.946 5.065 4.120 -0.001 0.000 0.314 96 V C 0.175 176.250 176.094 -0.031 0.000 1.117 96 V CA -0.822 61.514 62.300 0.061 0.000 1.014 96 V CB 2.565 34.353 31.823 -0.059 0.000 1.057 96 V HN 0.313 nan 8.190 nan 0.000 0.438 97 A N 2.645 125.507 122.820 0.069 0.000 2.276 97 A HA 0.738 5.057 4.320 -0.001 0.000 0.300 97 A C -1.211 176.296 177.584 -0.130 0.000 1.235 97 A CA -1.531 50.489 52.037 -0.028 0.000 0.867 97 A CB 0.533 19.568 19.000 0.058 0.000 1.137 97 A HN 0.811 nan 8.150 nan 0.000 0.527 98 P HA -0.175 nan 4.420 nan 0.000 0.218 98 P C 0.522 177.633 177.300 -0.315 0.000 1.149 98 P CA 1.232 63.939 63.100 -0.655 0.000 0.817 98 P CB 0.197 31.180 31.700 -1.195 0.000 0.785 99 E N 0.153 120.248 120.200 -0.174 0.000 2.448 99 E HA -0.161 4.189 4.350 -0.001 0.000 0.203 99 E C 1.499 178.008 176.600 -0.152 0.000 1.046 99 E CA 0.920 57.253 56.400 -0.112 0.000 0.871 99 E CB -0.557 29.116 29.700 -0.045 0.000 0.790 99 E HN 0.506 nan 8.360 nan 0.000 0.545 100 E N -0.780 119.290 120.200 -0.218 0.000 2.562 100 E HA 0.095 4.444 4.350 -0.001 0.000 0.214 100 E C -0.333 175.875 176.600 -0.653 0.000 0.979 100 E CA -0.010 56.147 56.400 -0.406 0.000 1.002 100 E CB 0.532 29.943 29.700 -0.482 0.000 1.048 100 E HN 0.273 nan 8.360 nan 0.000 0.488 101 H N -0.239 118.721 119.070 -0.184 0.000 2.865 101 H HA 0.286 4.841 4.556 -0.001 0.000 0.362 101 H C -2.697 172.449 175.328 -0.304 0.000 1.114 101 H CA -2.351 53.579 56.048 -0.197 0.000 1.208 101 H CB 1.655 31.344 29.762 -0.123 0.000 1.727 101 H HN -0.111 nan 8.280 nan 0.000 0.534 102 P HA 0.054 nan 4.420 nan 0.000 0.268 102 P C -0.370 176.677 177.300 -0.423 0.000 1.205 102 P CA 0.152 62.852 63.100 -0.667 0.000 0.771 102 P CB 0.628 31.343 31.700 -1.642 0.000 0.858 103 T N 3.294 117.723 114.554 -0.209 0.000 2.812 103 T HA 0.459 4.808 4.350 -0.001 0.000 0.282 103 T C -0.454 174.419 174.700 0.288 0.000 0.990 103 T CA -0.489 61.624 62.100 0.022 0.000 0.960 103 T CB 0.566 69.405 68.868 -0.048 0.000 0.948 103 T HN 0.232 nan 8.240 nan 0.000 0.438 104 L N 4.854 126.286 121.223 0.349 0.000 2.282 104 L HA 0.657 4.996 4.340 -0.001 0.000 0.288 104 L C -1.326 175.624 176.870 0.134 0.000 1.033 104 L CA -0.733 54.315 54.840 0.345 0.000 0.807 104 L CB 0.440 42.677 42.059 0.297 0.000 1.209 104 L HN 0.567 nan 8.230 nan 0.000 0.423 105 L N 3.621 124.900 121.223 0.092 0.000 2.333 105 L HA 0.649 4.989 4.340 -0.001 0.000 0.269 105 L C 0.290 177.189 176.870 0.049 0.000 1.010 105 L CA -0.622 54.249 54.840 0.052 0.000 0.818 105 L CB 2.112 44.175 42.059 0.007 0.000 1.306 105 L HN 0.585 nan 8.230 nan 0.000 0.430 106 T N -1.633 112.957 114.554 0.061 0.000 2.944 106 T HA 0.729 5.078 4.350 -0.001 0.000 0.284 106 T C -0.580 174.151 174.700 0.052 0.000 1.010 106 T CA -0.657 61.462 62.100 0.033 0.000 1.025 106 T CB 1.953 70.834 68.868 0.022 0.000 1.079 106 T HN 0.810 nan 8.240 nan 0.000 0.516 107 E N 0.264 120.475 120.200 0.018 0.000 2.446 107 E HA 0.639 4.989 4.350 -0.001 0.000 0.276 107 E C -1.050 175.536 176.600 -0.024 0.000 0.969 107 E CA -1.651 54.766 56.400 0.027 0.000 0.800 107 E CB 1.522 31.248 29.700 0.044 0.000 1.341 107 E HN 0.861 nan 8.360 nan 0.000 0.460 108 A N 1.516 124.319 122.820 -0.028 0.000 2.371 108 A HA 0.473 4.793 4.320 -0.001 0.000 0.257 108 A C -2.265 175.213 177.584 -0.178 0.000 1.089 108 A CA -1.307 50.664 52.037 -0.110 0.000 0.794 108 A CB -0.362 18.619 19.000 -0.033 0.000 1.029 108 A HN 0.447 nan 8.150 nan 0.000 0.488 109 P HA 0.129 nan 4.420 nan 0.000 0.265 109 P C 0.358 177.552 177.300 -0.177 0.000 1.187 109 P CA 0.478 63.388 63.100 -0.317 0.000 0.766 109 P CB 0.152 31.541 31.700 -0.519 0.000 0.820 110 L N -2.143 119.043 121.223 -0.062 0.000 4.625 110 L HA -0.293 4.047 4.340 -0.001 0.000 0.428 110 L C 0.649 177.538 176.870 0.032 0.000 1.129 110 L CA -0.001 54.842 54.840 0.005 0.000 0.978 110 L CB -1.904 40.180 42.059 0.042 0.000 2.043 110 L HN 0.505 nan 8.230 nan 0.000 0.847 111 N N 1.704 120.420 118.700 0.027 0.000 2.292 111 N HA 0.090 4.829 4.740 -0.001 0.000 0.258 111 N C -2.003 173.560 175.510 0.089 0.000 1.261 111 N CA -0.530 52.562 53.050 0.070 0.000 0.845 111 N CB 0.559 39.093 38.487 0.079 0.000 1.064 111 N HN -0.010 nan 8.380 nan 0.000 0.471 112 P HA 0.001 nan 4.420 nan 0.000 0.268 112 P C 0.520 177.896 177.300 0.127 0.000 1.208 112 P CA -0.041 63.121 63.100 0.104 0.000 0.777 112 P CB 0.574 32.346 31.700 0.122 0.000 0.875 113 K N 1.702 122.156 120.400 0.090 0.000 2.002 113 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 113 K C 1.956 178.676 176.600 0.201 0.000 1.048 113 K CA 1.925 58.288 56.287 0.125 0.000 0.930 113 K CB -0.710 31.764 32.500 -0.044 0.000 0.714 113 K HN 0.475 nan 8.250 nan 0.000 0.438 114 A N 1.858 124.761 122.820 0.139 0.000 1.948 114 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 114 A C 1.813 179.472 177.584 0.126 0.000 1.177 114 A CA 2.152 54.259 52.037 0.117 0.000 0.636 114 A CB -0.707 18.347 19.000 0.090 0.000 0.815 114 A HN 0.320 nan 8.150 nan 0.000 0.449 115 N N -0.306 118.521 118.700 0.212 0.000 2.106 115 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 115 N C 1.909 177.610 175.510 0.317 0.000 1.029 115 N CA 1.762 55.022 53.050 0.350 0.000 0.848 115 N CB -0.312 38.417 38.487 0.402 0.000 1.007 115 N HN 0.671 nan 8.380 nan 0.000 0.423 116 R N 0.942 121.592 120.500 0.249 0.000 2.148 116 R HA 0.002 4.341 4.340 -0.001 0.000 0.227 116 R C 1.192 177.564 176.300 0.121 0.000 1.103 116 R CA 1.079 57.296 56.100 0.194 0.000 0.983 116 R CB -0.514 29.884 30.300 0.163 0.000 0.874 116 R HN 0.403 nan 8.270 nan 0.000 0.451 117 E N 1.159 121.428 120.200 0.114 0.000 2.150 117 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 117 E C 1.777 178.395 176.600 0.029 0.000 0.985 117 E CA 1.061 57.501 56.400 0.066 0.000 0.814 117 E CB 0.059 29.809 29.700 0.084 0.000 0.752 117 E HN 0.157 nan 8.360 nan 0.000 0.466 118 K N 1.331 121.690 120.400 -0.068 0.000 2.137 118 K HA -0.043 4.277 4.320 -0.001 0.000 0.202 118 K C 2.025 178.557 176.600 -0.113 0.000 1.052 118 K CA 0.856 56.975 56.287 -0.280 0.000 0.961 118 K CB -0.168 31.842 32.500 -0.816 0.000 0.741 118 K HN 0.062 nan 8.250 nan 0.000 0.452 119 M N -0.028 119.635 119.600 0.106 0.000 2.159 119 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 119 M C 1.251 177.582 176.300 0.052 0.000 1.063 119 M CA 1.963 57.435 55.300 0.287 0.000 1.110 119 M CB -0.325 32.543 32.600 0.446 0.000 1.374 119 M HN 0.103 nan 8.290 nan 0.000 0.411 120 T N 0.549 115.137 114.554 0.056 0.000 2.708 120 T HA -0.234 4.116 4.350 -0.001 0.000 0.266 120 T C 1.730 176.471 174.700 0.069 0.000 1.037 120 T CA 1.895 64.031 62.100 0.060 0.000 1.146 120 T CB -0.359 68.611 68.868 0.169 0.000 0.865 120 T HN 0.588 nan 8.240 nan 0.000 0.435 121 Q N 0.390 120.264 119.800 0.122 0.000 2.079 121 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 121 Q C 2.392 178.413 176.000 0.035 0.000 0.974 121 Q CA 1.221 57.096 55.803 0.120 0.000 0.840 121 Q CB -0.315 28.523 28.738 0.166 0.000 0.898 121 Q HN 0.516 nan 8.270 nan 0.000 0.430 122 I N 0.665 121.277 120.570 0.069 0.000 2.118 122 I HA -0.366 3.804 4.170 -0.001 0.000 0.241 122 I C 2.543 178.742 176.117 0.137 0.000 1.070 122 I CA 1.171 62.562 61.300 0.151 0.000 1.327 122 I CB -0.302 37.913 38.000 0.358 0.000 1.034 122 I HN 0.357 nan 8.210 nan 0.000 0.405 123 M N -0.213 119.368 119.600 -0.031 0.000 2.110 123 M HA -0.263 4.216 4.480 -0.001 0.000 0.257 123 M C 2.413 178.552 176.300 -0.268 0.000 1.071 123 M CA 2.222 57.396 55.300 -0.210 0.000 1.096 123 M CB -1.353 30.920 32.600 -0.545 0.000 1.300 123 M HN 0.156 nan 8.290 nan 0.000 0.411 124 F N -0.004 119.804 119.950 -0.238 0.000 2.367 124 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 124 F C 2.419 178.086 175.800 -0.221 0.000 1.094 124 F CA 0.852 58.644 58.000 -0.346 0.000 1.409 124 F CB -0.399 38.078 39.000 -0.872 0.000 1.064 124 F HN 0.290 nan 8.300 nan 0.000 0.528 125 E N -0.824 119.371 120.200 -0.008 0.000 2.110 125 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 125 E C 2.066 178.660 176.600 -0.011 0.000 0.950 125 E CA 1.278 57.691 56.400 0.023 0.000 0.840 125 E CB -0.258 29.478 29.700 0.060 0.000 0.809 125 E HN 0.203 nan 8.360 nan 0.000 0.465 126 T N 0.962 115.479 114.554 -0.062 0.000 2.732 126 T HA -0.058 4.292 4.350 -0.001 0.000 0.261 126 T C 1.427 175.944 174.700 -0.306 0.000 1.040 126 T CA 1.067 63.025 62.100 -0.238 0.000 1.145 126 T CB -0.275 68.329 68.868 -0.439 0.000 0.866 126 T HN 0.055 nan 8.240 nan 0.000 0.427 127 F N 1.347 121.330 119.950 0.055 0.000 2.765 127 F HA 0.264 4.790 4.527 -0.001 0.000 0.302 127 F C 0.548 176.290 175.800 -0.097 0.000 1.111 127 F CA -0.667 57.328 58.000 -0.008 0.000 1.359 127 F CB -0.978 37.983 39.000 -0.065 0.000 1.097 127 F HN 0.033 nan 8.300 nan 0.000 0.577 128 N N 0.637 119.374 118.700 0.062 0.000 2.722 128 N HA -0.179 4.561 4.740 -0.001 0.000 0.274 128 N C -0.339 175.162 175.510 -0.015 0.000 0.987 128 N CA 0.568 53.644 53.050 0.042 0.000 0.817 128 N CB -1.428 37.086 38.487 0.046 0.000 0.921 128 N HN 0.220 nan 8.380 nan 0.000 0.565 129 V N -1.924 117.917 119.914 -0.120 0.000 2.843 129 V HA 0.232 4.351 4.120 -0.001 0.000 0.305 129 V C -0.768 175.300 176.094 -0.042 0.000 1.065 129 V CA -1.014 61.165 62.300 -0.202 0.000 1.116 129 V CB 1.021 32.616 31.823 -0.379 0.000 0.968 129 V HN 0.116 nan 8.190 nan 0.000 0.487 130 P HA 0.194 nan 4.420 nan 0.000 0.222 130 P C 0.317 177.705 177.300 0.146 0.000 1.153 130 P CA 1.677 64.792 63.100 0.024 0.000 0.798 130 P CB 0.320 31.970 31.700 -0.084 0.000 0.796 131 A N -0.772 122.083 122.820 0.057 0.000 2.597 131 A HA 0.754 5.073 4.320 -0.001 0.000 0.292 131 A C -1.030 176.571 177.584 0.027 0.000 1.057 131 A CA -0.619 51.516 52.037 0.165 0.000 0.674 131 A CB 0.949 19.960 19.000 0.017 0.000 1.278 131 A HN 0.108 nan 8.150 nan 0.000 0.416 132 M N -0.150 119.628 119.600 0.296 0.000 2.773 132 M HA 0.871 5.351 4.480 -0.001 0.000 0.270 132 M C -1.661 175.001 176.300 0.603 0.000 1.238 132 M CA -0.602 54.875 55.300 0.295 0.000 0.832 132 M CB 1.856 34.356 32.600 -0.166 0.000 1.672 132 M HN 1.189 nan 8.290 nan 0.000 0.480 133 Y N 0.067 120.577 120.300 0.351 0.000 2.581 133 Y HA 0.757 5.306 4.550 -0.001 0.000 0.337 133 Y C -2.167 173.812 175.900 0.131 0.000 1.108 133 Y CA -0.829 57.400 58.100 0.214 0.000 1.033 133 Y CB 2.267 40.809 38.460 0.136 0.000 1.318 133 Y HN 0.679 nan 8.280 nan 0.000 0.459 134 V N 4.480 123.954 119.914 -0.733 0.000 2.443 134 V HA 0.836 4.956 4.120 -0.001 0.000 0.293 134 V C -0.541 175.254 176.094 -0.499 0.000 1.021 134 V CA -0.381 61.684 62.300 -0.392 0.000 0.848 134 V CB 1.075 32.770 31.823 -0.212 0.000 0.998 134 V HN 0.868 nan 8.190 nan 0.000 0.424 135 A N 5.328 128.047 122.820 -0.169 0.000 2.337 135 A HA 0.921 5.241 4.320 -0.001 0.000 0.331 135 A C -0.601 176.949 177.584 -0.057 0.000 1.137 135 A CA -0.731 51.279 52.037 -0.045 0.000 0.807 135 A CB 0.981 20.036 19.000 0.092 0.000 1.250 135 A HN 0.765 nan 8.150 nan 0.000 0.468 136 I N 1.742 122.271 120.570 -0.067 0.000 2.441 136 I HA 0.065 4.235 4.170 -0.001 0.000 0.287 136 I C 1.402 177.452 176.117 -0.111 0.000 1.049 136 I CA -0.043 61.204 61.300 -0.088 0.000 1.381 136 I CB 1.201 39.145 38.000 -0.093 0.000 1.409 136 I HN 0.911 nan 8.210 nan 0.000 0.523 137 Q N 4.636 124.380 119.800 -0.093 0.000 2.012 137 Q HA -0.312 4.027 4.340 -0.001 0.000 0.211 137 Q C 2.291 178.227 176.000 -0.107 0.000 1.009 137 Q CA 2.572 58.327 55.803 -0.080 0.000 0.866 137 Q CB -0.313 28.392 28.738 -0.055 0.000 0.945 137 Q HN 0.914 nan 8.270 nan 0.000 0.414 138 A N 0.256 123.007 122.820 -0.114 0.000 1.927 138 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 138 A C 2.381 179.858 177.584 -0.179 0.000 1.185 138 A CA 1.917 53.884 52.037 -0.116 0.000 0.639 138 A CB -1.047 17.892 19.000 -0.102 0.000 0.820 138 A HN 0.258 nan 8.150 nan 0.000 0.451 139 V N 0.092 119.859 119.914 -0.245 0.000 2.332 139 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 139 V C 2.570 178.258 176.094 -0.678 0.000 1.055 139 V CA 2.117 64.145 62.300 -0.453 0.000 1.038 139 V CB -0.791 30.756 31.823 -0.460 0.000 0.651 139 V HN 0.594 nan 8.190 nan 0.000 0.450 140 L N -0.450 120.506 121.223 -0.444 0.000 2.046 140 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 140 L C 2.663 179.447 176.870 -0.143 0.000 1.077 140 L CA 1.577 56.235 54.840 -0.303 0.000 0.747 140 L CB -0.771 41.191 42.059 -0.161 0.000 0.896 140 L HN 0.293 nan 8.230 nan 0.000 0.432 141 S N 0.306 115.941 115.700 -0.109 0.000 2.372 141 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 141 S C 1.879 176.468 174.600 -0.019 0.000 1.044 141 S CA 1.753 59.930 58.200 -0.038 0.000 1.050 141 S CB -0.410 62.770 63.200 -0.034 0.000 0.901 141 S HN 0.256 nan 8.310 nan 0.000 0.447 142 L N 0.658 121.840 121.223 -0.068 0.000 2.027 142 L HA -0.039 4.300 4.340 -0.001 0.000 0.206 142 L C 1.943 178.896 176.870 0.139 0.000 1.074 142 L CA 1.666 56.509 54.840 0.006 0.000 0.745 142 L CB -0.731 41.308 42.059 -0.034 0.000 0.898 142 L HN 0.437 nan 8.230 nan 0.000 0.433 143 Y N -0.797 119.472 120.300 -0.052 0.000 2.165 143 Y HA -0.316 4.234 4.550 -0.001 0.000 0.286 143 Y C 2.525 178.395 175.900 -0.050 0.000 1.155 143 Y CA 0.343 58.403 58.100 -0.068 0.000 1.164 143 Y CB -0.463 37.937 38.460 -0.100 0.000 0.978 143 Y HN 0.381 nan 8.280 nan 0.000 0.513 144 A N 0.152 123.053 122.820 0.136 0.000 1.978 144 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 144 A C 2.193 179.817 177.584 0.066 0.000 1.170 144 A CA 1.977 54.063 52.037 0.081 0.000 0.636 144 A CB -0.846 18.199 19.000 0.076 0.000 0.810 144 A HN 0.479 nan 8.150 nan 0.000 0.448 145 S N -1.871 113.869 115.700 0.066 0.000 2.631 145 S HA 0.387 4.856 4.470 -0.001 0.000 0.217 145 S C 1.283 175.908 174.600 0.042 0.000 0.958 145 S CA 0.987 59.218 58.200 0.052 0.000 0.920 145 S CB -0.432 62.798 63.200 0.049 0.000 0.776 145 S HN 1.956 nan 8.310 nan 0.000 0.517 146 G N 0.842 109.665 108.800 0.039 0.000 2.136 146 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.242 146 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.242 146 G C 0.003 174.906 174.900 0.005 0.000 0.989 146 G CA 0.024 45.129 45.100 0.009 0.000 0.682 146 G HN 0.635 nan 8.290 nan 0.000 0.522 147 R N -0.949 119.576 120.500 0.041 0.000 2.778 147 R HA 0.693 5.033 4.340 -0.001 0.000 0.277 147 R C 1.406 177.749 176.300 0.071 0.000 0.977 147 R CA -0.069 56.053 56.100 0.036 0.000 0.950 147 R CB 1.239 31.567 30.300 0.047 0.000 1.165 147 R HN 0.259 nan 8.270 nan 0.000 0.474 148 T N -3.535 111.027 114.554 0.014 0.000 2.985 148 T HA 0.138 4.488 4.350 -0.001 0.000 0.254 148 T C 0.455 175.162 174.700 0.010 0.000 1.021 148 T CA 0.060 62.181 62.100 0.034 0.000 0.957 148 T CB 0.481 69.293 68.868 -0.095 0.000 1.047 148 T HN 0.391 nan 8.240 nan 0.000 0.511 149 T N 1.324 115.874 114.554 -0.007 0.000 2.829 149 T HA 0.734 5.084 4.350 -0.001 0.000 0.280 149 T C -0.095 174.636 174.700 0.052 0.000 0.999 149 T CA -0.266 61.843 62.100 0.015 0.000 0.983 149 T CB 1.524 70.376 68.868 -0.026 0.000 0.968 149 T HN 0.719 nan 8.240 nan 0.000 0.446 150 G N 1.373 110.213 108.800 0.065 0.000 2.340 150 G HA2 0.422 4.382 3.960 -0.001 0.000 0.300 150 G HA3 0.422 4.382 3.960 -0.001 0.000 0.300 150 G C -2.048 172.865 174.900 0.021 0.000 1.488 150 G CA -0.896 44.230 45.100 0.043 0.000 0.878 150 G HN 0.878 nan 8.290 nan 0.000 0.618 151 I N 0.855 121.426 120.570 0.000 0.000 2.406 151 I HA 0.705 4.874 4.170 -0.001 0.000 0.290 151 I C -0.755 175.354 176.117 -0.014 0.000 0.999 151 I CA -1.070 60.215 61.300 -0.025 0.000 1.124 151 I CB 1.573 39.533 38.000 -0.065 0.000 1.289 151 I HN 0.330 nan 8.210 nan 0.000 0.441 152 V N 7.984 127.886 119.914 -0.020 0.000 2.427 152 V HA 0.308 4.427 4.120 -0.001 0.000 0.286 152 V C -0.234 175.856 176.094 -0.006 0.000 1.034 152 V CA -0.671 61.621 62.300 -0.012 0.000 0.893 152 V CB 1.591 33.398 31.823 -0.028 0.000 0.982 152 V HN 0.580 nan 8.190 nan 0.000 0.452 153 L N 4.972 126.198 121.223 0.004 0.000 2.255 153 L HA 0.565 4.904 4.340 -0.001 0.000 0.289 153 L C -0.442 176.433 176.870 0.009 0.000 1.046 153 L CA 0.337 55.180 54.840 0.005 0.000 0.816 153 L CB 0.928 42.991 42.059 0.007 0.000 1.197 153 L HN 0.666 nan 8.230 nan 0.000 0.427 154 D N 3.197 123.608 120.400 0.019 0.000 2.440 154 D HA 0.341 4.981 4.640 -0.001 0.000 0.239 154 D C -1.372 174.944 176.300 0.027 0.000 1.084 154 D CA -0.017 53.995 54.000 0.020 0.000 0.843 154 D CB 1.563 42.375 40.800 0.019 0.000 1.097 154 D HN 0.412 nan 8.370 nan 0.000 0.531 155 S N 2.681 118.386 115.700 0.008 0.000 2.733 155 S HA 0.699 5.169 4.470 -0.001 0.000 0.307 155 S C 0.220 174.818 174.600 -0.004 0.000 1.127 155 S CA -0.439 57.762 58.200 0.001 0.000 1.097 155 S CB 0.641 63.838 63.200 -0.005 0.000 1.003 155 S HN 0.532 nan 8.310 nan 0.000 0.477 156 G N 2.600 111.398 108.800 -0.003 0.000 3.227 156 G HA2 0.236 4.195 3.960 -0.001 0.000 0.171 156 G HA3 0.236 4.195 3.960 -0.001 0.000 0.171 156 G C 0.222 175.107 174.900 -0.024 0.000 1.463 156 G CA -0.018 45.070 45.100 -0.020 0.000 1.016 156 G HN 0.612 nan 8.290 nan 0.000 0.594 157 D N -1.771 118.608 120.400 -0.034 0.000 2.338 157 D HA 0.157 4.797 4.640 -0.001 0.000 0.208 157 D C 2.128 178.393 176.300 -0.059 0.000 0.997 157 D CA 1.245 55.215 54.000 -0.049 0.000 0.880 157 D CB 0.175 40.938 40.800 -0.061 0.000 0.980 157 D HN 0.354 nan 8.370 nan 0.000 0.509 158 G N -0.558 108.218 108.800 -0.039 0.000 2.748 158 G HA2 0.340 4.299 3.960 -0.001 0.000 0.204 158 G HA3 0.340 4.299 3.960 -0.001 0.000 0.204 158 G C -0.027 174.937 174.900 0.106 0.000 1.095 158 G CA 0.239 45.332 45.100 -0.012 0.000 0.775 158 G HN 0.197 nan 8.290 nan 0.000 0.531 159 V N -0.263 119.681 119.914 0.049 0.000 3.204 159 V HA 0.691 4.810 4.120 -0.001 0.000 0.298 159 V C -1.562 174.514 176.094 -0.030 0.000 1.328 159 V CA -0.460 61.843 62.300 0.004 0.000 1.035 159 V CB 2.225 34.077 31.823 0.048 0.000 1.095 159 V HN 0.068 nan 8.190 nan 0.000 0.442 160 T N 3.076 117.540 114.554 -0.150 0.000 2.861 160 T HA 0.765 5.114 4.350 -0.001 0.000 0.287 160 T C -1.472 173.082 174.700 -0.243 0.000 1.003 160 T CA -0.285 61.742 62.100 -0.122 0.000 0.977 160 T CB 1.223 70.012 68.868 -0.132 0.000 0.996 160 T HN 0.814 nan 8.240 nan 0.000 0.448 161 H N 0.962 119.996 119.070 -0.060 0.000 2.894 161 H HA 0.457 5.013 4.556 -0.001 0.000 0.367 161 H C -0.740 174.549 175.328 -0.064 0.000 1.144 161 H CA -0.756 55.255 56.048 -0.062 0.000 1.180 161 H CB 1.322 31.053 29.762 -0.051 0.000 1.758 161 H HN 0.479 nan 8.280 nan 0.000 0.541 162 N N 1.062 119.796 118.700 0.057 0.000 2.419 162 N HA 0.458 5.197 4.740 -0.001 0.000 0.277 162 N C -1.368 174.142 175.510 -0.000 0.000 1.006 162 N CA -0.520 52.534 53.050 0.007 0.000 0.923 162 N CB 1.802 40.267 38.487 -0.037 0.000 1.140 162 N HN 0.138 nan 8.380 nan 0.000 0.488 163 V N 3.354 123.255 119.914 -0.022 0.000 2.380 163 V HA 0.439 4.558 4.120 -0.001 0.000 0.286 163 V C -2.353 173.711 176.094 -0.050 0.000 1.015 163 V CA -1.808 60.465 62.300 -0.045 0.000 0.834 163 V CB 1.454 33.242 31.823 -0.059 0.000 1.009 163 V HN 0.573 nan 8.190 nan 0.000 0.428 164 P HA 0.543 nan 4.420 nan 0.000 0.280 164 P C -0.796 176.504 177.300 0.001 0.000 1.244 164 P CA -0.107 62.966 63.100 -0.046 0.000 0.784 164 P CB 0.948 32.594 31.700 -0.090 0.000 0.913 165 I N 3.151 123.749 120.570 0.046 0.000 2.569 165 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 165 I C -1.038 175.188 176.117 0.183 0.000 1.088 165 I CA -0.792 60.564 61.300 0.094 0.000 1.047 165 I CB 2.049 40.067 38.000 0.031 0.000 1.237 165 I HN 0.292 nan 8.210 nan 0.000 0.421 166 Y N 5.316 125.668 120.300 0.085 0.000 2.338 166 Y HA 0.318 4.868 4.550 -0.001 0.000 0.333 166 Y C 0.272 176.255 175.900 0.138 0.000 0.968 166 Y CA -0.437 57.722 58.100 0.098 0.000 1.123 166 Y CB 1.163 39.685 38.460 0.103 0.000 1.165 166 Y HN 0.685 nan 8.280 nan 0.000 0.452 167 E N 4.124 124.089 120.200 -0.392 0.000 2.476 167 E HA -0.292 4.058 4.350 -0.001 0.000 0.251 167 E C 1.000 177.441 176.600 -0.265 0.000 1.130 167 E CA 1.113 57.323 56.400 -0.318 0.000 0.736 167 E CB -1.471 28.053 29.700 -0.292 0.000 1.298 167 E HN 1.272 nan 8.360 nan 0.000 0.400 168 G N -1.001 107.693 108.800 -0.178 0.000 2.217 168 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.246 168 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.246 168 G C -0.124 174.594 174.900 -0.303 0.000 0.990 168 G CA 0.446 45.433 45.100 -0.189 0.000 0.627 168 G HN 0.267 nan 8.290 nan 0.000 0.522 169 Y N 1.476 121.846 120.300 0.117 0.000 2.328 169 Y HA 0.708 5.258 4.550 -0.001 0.000 0.337 169 Y C 0.876 176.823 175.900 0.079 0.000 1.008 169 Y CA -0.638 57.524 58.100 0.102 0.000 1.129 169 Y CB 1.255 39.781 38.460 0.110 0.000 1.185 169 Y HN 0.461 nan 8.280 nan 0.000 0.476 170 A N 3.950 126.871 122.820 0.168 0.000 2.507 170 A HA 0.342 4.662 4.320 -0.001 0.000 0.235 170 A C -0.355 177.302 177.584 0.121 0.000 1.070 170 A CA -0.197 51.894 52.037 0.090 0.000 0.768 170 A CB 0.039 19.053 19.000 0.024 0.000 1.011 170 A HN 0.864 nan 8.150 nan 0.000 0.502 171 L N 3.792 125.047 121.223 0.054 0.000 2.387 171 L HA 0.267 4.607 4.340 -0.001 0.000 0.259 171 L C -1.375 175.465 176.870 -0.051 0.000 1.050 171 L CA -1.549 53.314 54.840 0.038 0.000 0.922 171 L CB 1.566 43.614 42.059 -0.018 0.000 1.280 171 L HN 0.638 nan 8.230 nan 0.000 0.449 172 P HA -0.227 nan 4.420 nan 0.000 0.218 172 P C 1.255 178.559 177.300 0.005 0.000 1.148 172 P CA 1.470 64.584 63.100 0.022 0.000 0.822 172 P CB -0.124 31.610 31.700 0.057 0.000 0.784 173 H N -0.235 118.829 119.070 -0.010 0.000 2.521 173 H HA 0.190 4.745 4.556 -0.001 0.000 0.286 173 H C 1.135 176.449 175.328 -0.023 0.000 1.034 173 H CA 1.294 57.331 56.048 -0.018 0.000 1.278 173 H CB -0.637 29.110 29.762 -0.024 0.000 1.386 173 H HN 0.120 nan 8.280 nan 0.000 0.567 174 A N 1.145 123.622 122.820 -0.571 0.000 2.503 174 A HA 0.328 4.647 4.320 -0.001 0.000 0.263 174 A C 0.747 178.204 177.584 -0.213 0.000 1.258 174 A CA -0.527 51.251 52.037 -0.432 0.000 0.936 174 A CB 0.010 18.659 19.000 -0.586 0.000 1.070 174 A HN 0.213 nan 8.150 nan 0.000 0.522 175 I N 1.822 122.309 120.570 -0.138 0.000 2.441 175 I HA 0.192 4.362 4.170 -0.001 0.000 0.287 175 I C -0.269 175.835 176.117 -0.021 0.000 1.049 175 I CA 0.098 61.366 61.300 -0.053 0.000 1.381 175 I CB 1.007 38.999 38.000 -0.013 0.000 1.409 175 I HN 0.188 nan 8.210 nan 0.000 0.523 176 M N 6.709 126.301 119.600 -0.013 0.000 2.436 176 M HA 0.443 4.923 4.480 -0.001 0.000 0.331 176 M C -0.416 175.853 176.300 -0.051 0.000 1.135 176 M CA -0.495 54.781 55.300 -0.040 0.000 0.987 176 M CB 1.688 34.245 32.600 -0.071 0.000 1.687 176 M HN 0.492 nan 8.290 nan 0.000 0.445 177 R N 2.538 122.957 120.500 -0.135 0.000 2.439 177 R HA 0.608 4.948 4.340 -0.001 0.000 0.310 177 R C -1.837 174.289 176.300 -0.290 0.000 0.955 177 R CA -0.715 55.179 56.100 -0.342 0.000 0.853 177 R CB 1.269 31.390 30.300 -0.298 0.000 1.171 177 R HN 0.571 nan 8.270 nan 0.000 0.449 178 L N 4.377 125.409 121.223 -0.318 0.000 2.280 178 L HA 0.348 4.688 4.340 -0.001 0.000 0.287 178 L C -0.590 176.118 176.870 -0.269 0.000 1.023 178 L CA -0.089 54.602 54.840 -0.248 0.000 0.819 178 L CB 1.527 43.460 42.059 -0.210 0.000 1.212 178 L HN 0.629 nan 8.230 nan 0.000 0.420 179 D N 4.857 125.096 120.400 -0.267 0.000 3.008 179 D HA 0.212 4.852 4.640 -0.001 0.000 0.242 179 D C -0.631 175.532 176.300 -0.229 0.000 1.222 179 D CA 0.440 54.246 54.000 -0.323 0.000 0.883 179 D CB -0.405 40.120 40.800 -0.459 0.000 1.110 179 D HN 0.428 nan 8.370 nan 0.000 0.455 180 L N -1.322 119.805 121.223 -0.161 0.000 2.445 180 L HA 0.836 5.176 4.340 -0.001 0.000 0.262 180 L C -1.318 175.503 176.870 -0.082 0.000 0.974 180 L CA -0.548 54.227 54.840 -0.107 0.000 0.822 180 L CB 2.042 44.025 42.059 -0.127 0.000 1.339 180 L HN -0.090 nan 8.230 nan 0.000 0.409 181 A N 2.448 125.243 122.820 -0.042 0.000 2.809 181 A HA 0.658 4.978 4.320 -0.001 0.000 0.310 181 A C 0.748 178.336 177.584 0.006 0.000 1.138 181 A CA -0.119 51.906 52.037 -0.019 0.000 0.610 181 A CB -0.212 18.779 19.000 -0.015 0.000 1.432 181 A HN 1.307 nan 8.150 nan 0.000 0.597 182 G N -0.217 108.592 108.800 0.016 0.000 2.513 182 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 182 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 182 G C 1.435 176.343 174.900 0.014 0.000 1.160 182 G CA 1.625 46.744 45.100 0.031 0.000 0.767 182 G HN 0.793 nan 8.290 nan 0.000 0.571 183 R N 0.225 120.710 120.500 -0.025 0.000 2.103 183 R HA -0.107 4.232 4.340 -0.001 0.000 0.242 183 R C 2.195 178.488 176.300 -0.012 0.000 1.142 183 R CA 1.826 57.899 56.100 -0.046 0.000 0.960 183 R CB -0.226 29.999 30.300 -0.125 0.000 0.858 183 R HN 0.359 nan 8.270 nan 0.000 0.439 184 D N 0.048 120.448 120.400 -0.001 0.000 2.178 184 D HA -0.142 4.497 4.640 -0.001 0.000 0.202 184 D C 1.817 178.157 176.300 0.067 0.000 0.974 184 D CA 0.788 54.798 54.000 0.018 0.000 0.841 184 D CB 0.049 40.844 40.800 -0.009 0.000 0.953 184 D HN 0.142 nan 8.370 nan 0.000 0.478 185 L N 1.126 122.392 121.223 0.072 0.000 2.072 185 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 185 L C 2.544 179.490 176.870 0.127 0.000 1.079 185 L CA 1.473 56.389 54.840 0.128 0.000 0.752 185 L CB -1.208 40.926 42.059 0.125 0.000 0.906 185 L HN -0.022 nan 8.230 nan 0.000 0.436 186 T N -0.707 113.889 114.554 0.069 0.000 2.665 186 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 186 T C 1.500 176.218 174.700 0.031 0.000 1.035 186 T CA 1.644 63.757 62.100 0.022 0.000 1.151 186 T CB -0.325 68.538 68.868 -0.008 0.000 0.862 186 T HN 0.294 nan 8.240 nan 0.000 0.438 187 D N -0.022 120.412 120.400 0.057 0.000 2.123 187 D HA -0.087 4.552 4.640 -0.001 0.000 0.196 187 D C 1.796 178.166 176.300 0.118 0.000 0.992 187 D CA 0.970 55.012 54.000 0.070 0.000 0.833 187 D CB -0.474 40.367 40.800 0.069 0.000 0.954 187 D HN 0.364 nan 8.370 nan 0.000 0.455 188 Y N 1.246 121.545 120.300 -0.002 0.000 2.181 188 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 188 Y C 2.179 178.077 175.900 -0.003 0.000 1.146 188 Y CA 0.778 58.880 58.100 0.003 0.000 1.164 188 Y CB -0.620 37.848 38.460 0.013 0.000 0.982 188 Y HN -0.082 nan 8.280 nan 0.000 0.515 189 L N 0.029 121.194 121.223 -0.096 0.000 2.042 189 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 189 L C 2.243 179.017 176.870 -0.160 0.000 1.076 189 L CA 1.946 56.667 54.840 -0.199 0.000 0.749 189 L CB -0.700 41.280 42.059 -0.131 0.000 0.893 189 L HN 0.301 nan 8.230 nan 0.000 0.432 190 M N -1.097 118.455 119.600 -0.079 0.000 2.106 190 M HA -0.286 4.194 4.480 -0.001 0.000 0.259 190 M C 2.249 178.556 176.300 0.011 0.000 1.068 190 M CA 1.895 57.199 55.300 0.007 0.000 1.100 190 M CB -0.470 32.165 32.600 0.058 0.000 1.351 190 M HN 0.097 nan 8.290 nan 0.000 0.404 191 K N 0.852 121.224 120.400 -0.047 0.000 2.026 191 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 191 K C 1.881 178.410 176.600 -0.119 0.000 1.048 191 K CA 1.594 57.848 56.287 -0.055 0.000 0.929 191 K CB -0.366 32.127 32.500 -0.012 0.000 0.713 191 K HN 0.513 nan 8.250 nan 0.000 0.439 192 I N -1.805 118.602 120.570 -0.273 0.000 2.761 192 I HA -0.109 4.060 4.170 -0.001 0.000 0.261 192 I C 1.423 177.473 176.117 -0.112 0.000 1.198 192 I CA 0.759 61.905 61.300 -0.257 0.000 1.482 192 I CB -0.133 37.598 38.000 -0.448 0.000 1.100 192 I HN -0.026 nan 8.210 nan 0.000 0.445 193 L N 2.327 123.526 121.223 -0.041 0.000 2.265 193 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 193 L C 2.815 179.780 176.870 0.158 0.000 1.117 193 L CA 2.346 57.260 54.840 0.123 0.000 0.782 193 L CB -1.337 40.848 42.059 0.211 0.000 0.914 193 L HN 0.593 nan 8.230 nan 0.000 0.441 194 T N -4.369 110.223 114.554 0.063 0.000 2.951 194 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 194 T C 1.621 176.290 174.700 -0.052 0.000 1.073 194 T CA 1.014 63.122 62.100 0.014 0.000 1.134 194 T CB -0.242 68.628 68.868 0.003 0.000 0.884 194 T HN 0.385 nan 8.240 nan 0.000 0.479 195 E N 0.807 120.972 120.200 -0.059 0.000 2.209 195 E HA -0.072 4.278 4.350 -0.001 0.000 0.196 195 E C 2.354 178.883 176.600 -0.119 0.000 0.993 195 E CA 0.897 57.249 56.400 -0.080 0.000 0.819 195 E CB -0.115 29.539 29.700 -0.076 0.000 0.745 195 E HN 0.478 nan 8.360 nan 0.000 0.477 196 R N -1.277 119.124 120.500 -0.166 0.000 2.300 196 R HA 0.079 4.419 4.340 -0.001 0.000 0.199 196 R C 0.871 176.841 176.300 -0.551 0.000 0.920 196 R CA 0.573 56.482 56.100 -0.318 0.000 1.046 196 R CB 0.735 30.848 30.300 -0.312 0.000 0.984 196 R HN 0.269 nan 8.270 nan 0.000 0.493 197 G N -0.572 107.986 108.800 -0.403 0.000 2.163 197 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.213 197 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.213 197 G C -0.260 174.474 174.900 -0.276 0.000 0.991 197 G CA -0.555 44.348 45.100 -0.327 0.000 0.653 197 G HN 0.280 nan 8.290 nan 0.000 0.518 198 Y N 1.170 121.457 120.300 -0.022 0.000 2.304 198 Y HA 0.559 5.109 4.550 -0.001 0.000 0.328 198 Y C 0.946 176.781 175.900 -0.109 0.000 1.123 198 Y CA -0.033 58.028 58.100 -0.066 0.000 1.218 198 Y CB 1.748 40.254 38.460 0.077 0.000 1.207 198 Y HN 0.129 nan 8.280 nan 0.000 0.495 199 S N 4.789 120.415 115.700 -0.122 0.000 2.461 199 S HA 0.527 4.996 4.470 -0.001 0.000 0.322 199 S C -1.288 173.086 174.600 -0.376 0.000 1.063 199 S CA -0.571 57.537 58.200 -0.153 0.000 1.120 199 S CB -0.477 62.651 63.200 -0.120 0.000 0.968 199 S HN 0.498 nan 8.310 nan 0.000 0.467 200 F N 4.298 124.267 119.950 0.031 0.000 2.427 200 F HA 0.514 5.041 4.527 -0.001 0.000 0.348 200 F C 0.684 176.489 175.800 0.009 0.000 1.125 200 F CA -0.514 57.493 58.000 0.012 0.000 0.989 200 F CB 2.013 41.008 39.000 -0.009 0.000 1.165 200 F HN 0.415 nan 8.300 nan 0.000 0.442 201 V N -0.164 119.843 119.914 0.155 0.000 3.141 201 V HA 0.002 4.121 4.120 -0.001 0.000 0.225 201 V C 0.943 177.087 176.094 0.084 0.000 1.352 201 V CA 0.724 63.079 62.300 0.092 0.000 1.316 201 V CB 0.543 32.392 31.823 0.043 0.000 1.126 201 V HN 0.735 nan 8.190 nan 0.000 0.493 202 T N -1.962 112.641 114.554 0.081 0.000 2.729 202 T HA 0.078 4.427 4.350 -0.001 0.000 0.298 202 T C 1.272 176.017 174.700 0.075 0.000 1.013 202 T CA 0.768 62.908 62.100 0.066 0.000 0.957 202 T CB 0.795 69.695 68.868 0.054 0.000 1.130 202 T HN 0.118 nan 8.240 nan 0.000 0.526 203 T N 0.756 115.348 114.554 0.064 0.000 2.708 203 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 203 T C 2.329 177.072 174.700 0.071 0.000 1.037 203 T CA 1.556 63.697 62.100 0.068 0.000 1.146 203 T CB -0.984 67.920 68.868 0.060 0.000 0.865 203 T HN 0.743 nan 8.240 nan 0.000 0.435 204 A N 1.521 124.382 122.820 0.069 0.000 1.858 204 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 204 A C 2.159 179.804 177.584 0.101 0.000 1.190 204 A CA 1.788 53.868 52.037 0.072 0.000 0.617 204 A CB -0.639 18.399 19.000 0.063 0.000 0.827 204 A HN 0.584 nan 8.150 nan 0.000 0.443 205 E N -0.765 119.516 120.200 0.136 0.000 2.085 205 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 205 E C 2.218 178.931 176.600 0.189 0.000 0.994 205 E CA 1.470 58.019 56.400 0.249 0.000 0.801 205 E CB -0.219 29.654 29.700 0.288 0.000 0.743 205 E HN 0.645 nan 8.360 nan 0.000 0.453 206 R N 1.264 121.832 120.500 0.113 0.000 2.127 206 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 206 R C 1.913 178.208 176.300 -0.008 0.000 1.134 206 R CA 1.453 57.574 56.100 0.035 0.000 0.975 206 R CB 0.019 30.348 30.300 0.050 0.000 0.865 206 R HN 0.068 nan 8.270 nan 0.000 0.447 207 E N 0.639 120.853 120.200 0.024 0.000 2.106 207 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 207 E C 2.075 178.662 176.600 -0.021 0.000 0.984 207 E CA 1.401 57.808 56.400 0.012 0.000 0.806 207 E CB -0.174 29.549 29.700 0.037 0.000 0.750 207 E HN 0.508 nan 8.360 nan 0.000 0.458 208 I N 0.695 121.258 120.570 -0.013 0.000 2.163 208 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 208 I C 2.476 178.414 176.117 -0.299 0.000 1.085 208 I CA 0.848 62.109 61.300 -0.065 0.000 1.347 208 I CB -0.434 37.597 38.000 0.051 0.000 1.044 208 I HN -0.074 nan 8.210 nan 0.000 0.408 209 V N 0.879 120.543 119.914 -0.418 0.000 2.332 209 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 209 V C 2.669 178.593 176.094 -0.284 0.000 1.055 209 V CA 1.995 63.988 62.300 -0.513 0.000 1.038 209 V CB -0.829 30.698 31.823 -0.494 0.000 0.651 209 V HN 0.429 nan 8.190 nan 0.000 0.450 210 R N 0.111 120.516 120.500 -0.158 0.000 2.096 210 R HA -0.275 4.065 4.340 -0.001 0.000 0.240 210 R C 2.112 178.359 176.300 -0.089 0.000 1.139 210 R CA 2.531 58.578 56.100 -0.089 0.000 0.952 210 R CB -0.503 29.773 30.300 -0.040 0.000 0.854 210 R HN 0.615 nan 8.270 nan 0.000 0.436 211 D N -0.153 120.195 120.400 -0.086 0.000 2.117 211 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 211 D C 1.928 178.176 176.300 -0.087 0.000 0.987 211 D CA 1.514 55.496 54.000 -0.030 0.000 0.829 211 D CB -0.004 40.838 40.800 0.070 0.000 0.961 211 D HN 0.319 nan 8.370 nan 0.000 0.460 212 I N 0.204 120.567 120.570 -0.344 0.000 2.226 212 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 212 I C 2.480 178.487 176.117 -0.182 0.000 1.100 212 I CA 0.995 62.006 61.300 -0.482 0.000 1.374 212 I CB -0.339 37.206 38.000 -0.758 0.000 1.057 212 I HN 0.050 nan 8.210 nan 0.000 0.413 213 K N 1.337 121.652 120.400 -0.141 0.000 2.001 213 K HA -0.266 4.053 4.320 -0.001 0.000 0.214 213 K C 1.960 178.572 176.600 0.020 0.000 1.050 213 K CA 2.130 58.410 56.287 -0.012 0.000 0.934 213 K CB -0.110 32.395 32.500 0.008 0.000 0.718 213 K HN 0.342 nan 8.250 nan 0.000 0.443 214 E N -0.298 119.883 120.200 -0.032 0.000 2.204 214 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 214 E C 1.876 178.476 176.600 -0.001 0.000 0.989 214 E CA 0.843 57.208 56.400 -0.057 0.000 0.824 214 E CB 0.224 29.889 29.700 -0.058 0.000 0.756 214 E HN 0.198 nan 8.360 nan 0.000 0.477 215 K N -0.242 120.186 120.400 0.047 0.000 2.202 215 K HA 0.043 4.363 4.320 -0.001 0.000 0.201 215 K C 1.587 178.256 176.600 0.115 0.000 1.051 215 K CA 0.522 56.862 56.287 0.089 0.000 0.977 215 K CB 0.255 32.848 32.500 0.155 0.000 0.792 215 K HN 0.071 nan 8.250 nan 0.000 0.469 216 L N 0.054 121.349 121.223 0.119 0.000 2.642 216 L HA 0.164 4.503 4.340 -0.001 0.000 0.233 216 L C 0.562 177.574 176.870 0.236 0.000 1.077 216 L CA 0.235 55.169 54.840 0.158 0.000 0.879 216 L CB -0.008 42.120 42.059 0.114 0.000 1.151 216 L HN -0.055 nan 8.230 nan 0.000 0.495 217 C N 0.286 119.729 119.300 0.238 0.000 2.595 217 C HA 0.441 4.901 4.460 -0.001 0.000 0.384 217 C C 0.008 175.290 174.990 0.487 0.000 1.289 217 C CA -0.359 58.846 59.018 0.311 0.000 2.372 217 C CB -0.360 27.587 27.740 0.345 0.000 2.593 217 C HN 0.480 nan 8.230 nan 0.000 0.639 218 Y N -1.617 118.857 120.300 0.291 0.000 2.624 218 Y HA 0.648 5.198 4.550 -0.001 0.000 0.334 218 Y C -1.237 174.775 175.900 0.188 0.000 1.155 218 Y CA -1.309 56.948 58.100 0.261 0.000 1.046 218 Y CB 0.256 38.833 38.460 0.194 0.000 1.316 218 Y HN 0.304 nan 8.280 nan 0.000 0.457 219 V N 3.008 123.073 119.914 0.251 0.000 2.465 219 V HA 0.702 4.822 4.120 -0.001 0.000 0.279 219 V C 0.538 176.706 176.094 0.123 0.000 1.045 219 V CA -0.196 62.156 62.300 0.087 0.000 0.938 219 V CB 0.835 32.710 31.823 0.086 0.000 0.986 219 V HN 1.032 nan 8.190 nan 0.000 0.467 220 A N 4.162 126.977 122.820 -0.009 0.000 2.440 220 A HA 0.407 4.727 4.320 -0.001 0.000 0.251 220 A C 0.896 178.420 177.584 -0.100 0.000 1.089 220 A CA -0.296 51.702 52.037 -0.066 0.000 0.779 220 A CB 0.308 19.139 19.000 -0.282 0.000 1.022 220 A HN 0.858 nan 8.150 nan 0.000 0.492 221 L N 0.963 122.138 121.223 -0.080 0.000 2.056 221 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 221 L C 0.464 177.258 176.870 -0.127 0.000 1.078 221 L CA 2.429 57.202 54.840 -0.111 0.000 0.749 221 L CB -0.220 41.794 42.059 -0.074 0.000 0.901 221 L HN 0.820 nan 8.230 nan 0.000 0.433 222 D N -2.093 118.242 120.400 -0.107 0.000 2.476 222 D HA 0.051 4.690 4.640 -0.001 0.000 0.251 222 D C 0.604 176.866 176.300 -0.063 0.000 1.291 222 D CA -0.557 53.398 54.000 -0.075 0.000 0.939 222 D CB 0.347 41.104 40.800 -0.071 0.000 1.221 222 D HN 0.033 nan 8.370 nan 0.000 0.567 223 F N 3.378 123.246 119.950 -0.137 0.000 2.069 223 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 223 F C 1.767 177.564 175.800 -0.006 0.000 1.113 223 F CA 1.636 59.592 58.000 -0.073 0.000 1.214 223 F CB 0.178 39.179 39.000 0.002 0.000 0.978 223 F HN 0.403 nan 8.300 nan 0.000 0.474 224 E N 0.490 120.646 120.200 -0.074 0.000 2.150 224 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 224 E C 1.886 178.381 176.600 -0.174 0.000 0.985 224 E CA 1.146 57.461 56.400 -0.142 0.000 0.814 224 E CB -0.457 29.269 29.700 0.043 0.000 0.752 224 E HN 0.365 nan 8.360 nan 0.000 0.466 225 N N 0.239 118.854 118.700 -0.141 0.000 2.216 225 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 225 N C 1.563 176.963 175.510 -0.183 0.000 1.017 225 N CA 0.865 53.836 53.050 -0.130 0.000 0.861 225 N CB -0.221 38.207 38.487 -0.098 0.000 0.986 225 N HN 0.112 nan 8.380 nan 0.000 0.428 226 E N 0.442 120.457 120.200 -0.309 0.000 2.110 226 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 226 E C 1.776 178.231 176.600 -0.241 0.000 0.988 226 E CA 0.976 57.093 56.400 -0.470 0.000 0.804 226 E CB -0.057 28.996 29.700 -1.078 0.000 0.745 226 E HN 0.206 nan 8.360 nan 0.000 0.458 227 M N -0.528 118.936 119.600 -0.227 0.000 2.175 227 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 227 M C 2.265 178.543 176.300 -0.036 0.000 1.063 227 M CA 1.501 56.761 55.300 -0.066 0.000 1.119 227 M CB -0.885 31.564 32.600 -0.252 0.000 1.377 227 M HN 0.217 nan 8.290 nan 0.000 0.415 228 A N -0.393 122.384 122.820 -0.072 0.000 1.968 228 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 228 A C 2.281 179.853 177.584 -0.019 0.000 1.169 228 A CA 1.798 53.811 52.037 -0.039 0.000 0.638 228 A CB -0.896 18.079 19.000 -0.042 0.000 0.812 228 A HN 0.436 nan 8.150 nan 0.000 0.446 229 T N 0.217 114.756 114.554 -0.025 0.000 2.777 229 T HA -0.004 4.346 4.350 -0.001 0.000 0.266 229 T C 2.226 176.949 174.700 0.039 0.000 1.040 229 T CA 1.460 63.558 62.100 -0.003 0.000 1.141 229 T CB -0.360 68.494 68.868 -0.024 0.000 0.868 229 T HN 0.570 nan 8.240 nan 0.000 0.444 230 A N 1.264 124.134 122.820 0.084 0.000 1.933 230 A HA 0.160 4.480 4.320 -0.001 0.000 0.218 230 A C 2.578 180.200 177.584 0.063 0.000 1.175 230 A CA 1.789 53.900 52.037 0.123 0.000 0.628 230 A CB -0.931 18.202 19.000 0.222 0.000 0.814 230 A HN 0.504 nan 8.150 nan 0.000 0.444 231 A N 0.000 122.842 122.820 0.037 0.000 1.898 231 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 231 A C 2.339 179.931 177.584 0.013 0.000 1.181 231 A CA 2.103 54.149 52.037 0.016 0.000 0.620 231 A CB -0.621 18.381 19.000 0.003 0.000 0.819 231 A HN 1.021 nan 8.150 nan 0.000 0.442 232 S N -1.975 113.732 115.700 0.012 0.000 2.540 232 S HA 0.359 4.828 4.470 -0.001 0.000 0.218 232 S C 0.454 175.062 174.600 0.013 0.000 0.977 232 S CA 0.496 58.701 58.200 0.008 0.000 0.918 232 S CB -0.185 63.016 63.200 0.002 0.000 0.806 232 S HN 0.735 nan 8.310 nan 0.000 0.496 233 S N 0.762 116.475 115.700 0.022 0.000 2.579 233 S HA 0.546 5.016 4.470 -0.001 0.000 0.272 233 S C 0.059 174.681 174.600 0.038 0.000 1.141 233 S CA 0.035 58.250 58.200 0.025 0.000 0.843 233 S CB 1.489 64.702 63.200 0.022 0.000 1.122 233 S HN 0.459 nan 8.310 nan 0.000 0.468 234 S N 1.406 117.128 115.700 0.037 0.000 2.575 234 S HA 0.129 4.599 4.470 -0.001 0.000 0.237 234 S C 1.480 176.112 174.600 0.055 0.000 0.975 234 S CA 0.487 58.715 58.200 0.048 0.000 0.960 234 S CB -0.284 62.940 63.200 0.041 0.000 0.822 234 S HN 1.071 nan 8.310 nan 0.000 0.472 235 S N 1.586 117.316 115.700 0.050 0.000 2.447 235 S HA 0.100 4.569 4.470 -0.001 0.000 0.233 235 S C 1.452 176.091 174.600 0.065 0.000 1.006 235 S CA 0.401 58.628 58.200 0.045 0.000 0.957 235 S CB -0.693 62.524 63.200 0.028 0.000 0.773 235 S HN 0.620 nan 8.310 nan 0.000 0.507 236 L N 0.753 122.040 121.223 0.106 0.000 2.592 236 L HA 0.287 4.627 4.340 -0.001 0.000 0.227 236 L C 0.517 177.492 176.870 0.175 0.000 1.127 236 L CA 0.066 55.009 54.840 0.172 0.000 0.884 236 L CB -0.217 42.015 42.059 0.288 0.000 1.065 236 L HN 0.328 nan 8.230 nan 0.000 0.457 237 E N 1.616 121.890 120.200 0.123 0.000 2.360 237 E HA 0.199 4.549 4.350 -0.001 0.000 0.269 237 E C -0.390 176.273 176.600 0.105 0.000 1.022 237 E CA 0.083 56.551 56.400 0.113 0.000 0.887 237 E CB 0.870 30.624 29.700 0.091 0.000 0.990 237 E HN -0.081 nan 8.360 nan 0.000 0.426 238 K N 1.280 121.749 120.400 0.114 0.000 2.426 238 K HA 0.373 4.693 4.320 -0.001 0.000 0.251 238 K C -0.573 176.092 176.600 0.108 0.000 0.941 238 K CA -0.662 55.689 56.287 0.107 0.000 0.808 238 K CB 2.114 34.689 32.500 0.125 0.000 1.265 238 K HN 0.636 nan 8.250 nan 0.000 0.432 239 S N 0.554 116.315 115.700 0.101 0.000 2.648 239 S HA 0.697 5.167 4.470 -0.001 0.000 0.305 239 S C -1.182 173.504 174.600 0.143 0.000 1.094 239 S CA -0.692 57.574 58.200 0.110 0.000 0.983 239 S CB 1.522 64.771 63.200 0.082 0.000 1.101 239 S HN 0.562 nan 8.310 nan 0.000 0.514 240 Y N 0.078 120.368 120.300 -0.016 0.000 2.396 240 Y HA 0.436 4.986 4.550 -0.001 0.000 0.332 240 Y C -0.732 175.153 175.900 -0.024 0.000 1.034 240 Y CA -0.488 57.596 58.100 -0.025 0.000 1.057 240 Y CB 1.565 39.995 38.460 -0.051 0.000 1.220 240 Y HN 0.933 nan 8.280 nan 0.000 0.440 241 E N 6.530 126.451 120.200 -0.466 0.000 2.194 241 E HA 0.348 4.697 4.350 -0.001 0.000 0.284 241 E C -0.953 175.453 176.600 -0.323 0.000 1.035 241 E CA -0.344 55.881 56.400 -0.290 0.000 0.836 241 E CB 0.712 30.273 29.700 -0.231 0.000 1.070 241 E HN 0.739 nan 8.360 nan 0.000 0.401 242 L N 5.522 126.750 121.223 0.009 0.000 2.479 242 L HA 0.219 4.559 4.340 -0.001 0.000 0.249 242 L C -1.372 175.526 176.870 0.047 0.000 1.178 242 L CA -1.656 53.265 54.840 0.136 0.000 0.811 242 L CB -0.162 42.014 42.059 0.195 0.000 1.187 242 L HN 0.502 nan 8.230 nan 0.000 0.480 243 P HA -0.252 nan 4.420 nan 0.000 0.219 243 P C 0.871 178.191 177.300 0.033 0.000 1.159 243 P CA 1.515 64.645 63.100 0.051 0.000 0.944 243 P CB 0.030 31.774 31.700 0.073 0.000 0.792 244 D N -1.087 119.338 120.400 0.043 0.000 3.181 244 D HA -0.179 4.460 4.640 -0.001 0.000 0.190 244 D C 1.269 177.579 176.300 0.015 0.000 1.155 244 D CA 1.880 55.897 54.000 0.028 0.000 0.901 244 D CB -1.166 39.653 40.800 0.031 0.000 0.891 244 D HN 0.254 nan 8.370 nan 0.000 0.498 245 G N 1.208 110.013 108.800 0.008 0.000 2.741 245 G HA2 0.247 4.207 3.960 -0.001 0.000 0.301 245 G HA3 0.247 4.207 3.960 -0.001 0.000 0.301 245 G C -0.166 174.741 174.900 0.011 0.000 0.834 245 G CA -0.356 44.747 45.100 0.006 0.000 1.683 245 G HN 0.117 nan 8.290 nan 0.000 0.506 246 Q N 0.274 120.090 119.800 0.027 0.000 2.395 246 Q HA 0.241 4.580 4.340 -0.001 0.000 0.271 246 Q C 0.014 176.037 176.000 0.038 0.000 1.026 246 Q CA 0.056 55.880 55.803 0.035 0.000 0.900 246 Q CB 1.886 30.650 28.738 0.044 0.000 1.266 246 Q HN 0.294 nan 8.270 nan 0.000 0.430 247 V N 4.740 124.677 119.914 0.038 0.000 2.407 247 V HA 0.393 4.512 4.120 -0.001 0.000 0.278 247 V C -0.028 176.097 176.094 0.052 0.000 1.037 247 V CA -0.385 61.939 62.300 0.040 0.000 0.900 247 V CB 0.769 32.611 31.823 0.031 0.000 0.983 247 V HN 0.610 nan 8.190 nan 0.000 0.459 248 I N 2.312 122.896 120.570 0.025 0.000 2.693 248 I HA 0.751 4.921 4.170 -0.001 0.000 0.303 248 I C -0.388 175.744 176.117 0.025 0.000 1.025 248 I CA -0.252 61.000 61.300 -0.079 0.000 1.086 248 I CB 2.671 40.298 38.000 -0.621 0.000 1.268 248 I HN 0.438 nan 8.210 nan 0.000 0.440 249 T N 6.628 121.265 114.554 0.138 0.000 2.855 249 T HA 0.711 5.061 4.350 -0.001 0.000 0.281 249 T C -0.189 174.629 174.700 0.195 0.000 1.007 249 T CA -0.440 61.755 62.100 0.158 0.000 1.009 249 T CB 1.608 70.576 68.868 0.167 0.000 0.983 249 T HN 0.644 nan 8.240 nan 0.000 0.455 250 I N -1.121 119.528 120.570 0.131 0.000 2.969 250 I HA 0.963 5.133 4.170 -0.001 0.000 0.307 250 I C 0.278 176.449 176.117 0.090 0.000 1.149 250 I CA -1.052 60.317 61.300 0.114 0.000 1.008 250 I CB 2.022 40.059 38.000 0.062 0.000 1.232 250 I HN 0.696 nan 8.210 nan 0.000 0.435 251 G N 1.814 110.645 108.800 0.053 0.000 3.069 251 G HA2 0.123 4.083 3.960 -0.001 0.000 0.205 251 G HA3 0.123 4.083 3.960 -0.001 0.000 0.205 251 G C 0.579 175.460 174.900 -0.032 0.000 1.771 251 G CA 0.182 45.317 45.100 0.059 0.000 0.739 251 G HN 0.874 nan 8.290 nan 0.000 0.784 252 N N 1.152 119.764 118.700 -0.148 0.000 2.258 252 N HA -0.175 4.565 4.740 -0.001 0.000 0.187 252 N C 1.598 176.632 175.510 -0.793 0.000 1.012 252 N CA 1.763 54.431 53.050 -0.636 0.000 0.870 252 N CB -0.287 37.943 38.487 -0.428 0.000 0.977 252 N HN 0.435 nan 8.380 nan 0.000 0.434 253 E N 1.802 121.781 120.200 -0.369 0.000 2.219 253 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 253 E C 1.720 178.153 176.600 -0.279 0.000 0.998 253 E CA 0.961 57.188 56.400 -0.288 0.000 0.818 253 E CB -0.577 29.019 29.700 -0.174 0.000 0.741 253 E HN 0.570 nan 8.360 nan 0.000 0.477 254 R N 0.077 120.427 120.500 -0.249 0.000 2.105 254 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 254 R C 2.231 178.392 176.300 -0.232 0.000 1.135 254 R CA 2.159 58.185 56.100 -0.123 0.000 0.967 254 R CB -0.384 29.979 30.300 0.105 0.000 0.861 254 R HN 0.467 nan 8.270 nan 0.000 0.442 255 F N -2.325 117.447 119.950 -0.297 0.000 2.711 255 F HA 0.360 4.886 4.527 -0.001 0.000 0.296 255 F C 1.785 177.605 175.800 0.034 0.000 1.096 255 F CA -0.689 57.108 58.000 -0.338 0.000 1.280 255 F CB -0.190 38.405 39.000 -0.675 0.000 1.060 255 F HN -0.342 nan 8.300 nan 0.000 0.608 256 R N 0.757 121.136 120.500 -0.202 0.000 2.112 256 R HA -0.230 4.110 4.340 -0.001 0.000 0.242 256 R C 2.415 178.902 176.300 0.312 0.000 1.137 256 R CA 2.012 58.260 56.100 0.247 0.000 0.944 256 R CB -1.299 29.037 30.300 0.059 0.000 0.857 256 R HN 0.611 nan 8.270 nan 0.000 0.435 257 C N 1.444 120.819 119.300 0.125 0.000 2.359 257 C HA -0.108 4.352 4.460 -0.001 0.000 0.279 257 C C -0.592 174.467 174.990 0.114 0.000 1.191 257 C CA 1.317 60.453 59.018 0.198 0.000 1.764 257 C CB -1.199 26.562 27.740 0.036 0.000 2.026 257 C HN 0.336 nan 8.230 nan 0.000 0.442 258 P HA 0.029 nan 4.420 nan 0.000 0.236 258 P C 1.155 178.377 177.300 -0.130 0.000 1.177 258 P CA 1.368 64.279 63.100 -0.314 0.000 0.773 258 P CB -0.323 30.863 31.700 -0.857 0.000 0.878 259 E N 0.457 120.625 120.200 -0.053 0.000 2.171 259 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 259 E C 1.531 177.915 176.600 -0.359 0.000 0.997 259 E CA 1.746 58.051 56.400 -0.159 0.000 0.810 259 E CB -1.490 28.011 29.700 -0.333 0.000 0.738 259 E HN 0.071 nan 8.360 nan 0.000 0.467 260 T N 0.597 114.952 114.554 -0.331 0.000 2.848 260 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 260 T C 1.567 176.077 174.700 -0.316 0.000 1.081 260 T CA 1.380 63.246 62.100 -0.390 0.000 1.125 260 T CB -0.238 68.488 68.868 -0.237 0.000 0.848 260 T HN 0.193 nan 8.240 nan 0.000 0.503 261 L N -0.907 120.161 121.223 -0.259 0.000 2.240 261 L HA 0.109 4.449 4.340 -0.001 0.000 0.211 261 L C 1.835 178.387 176.870 -0.528 0.000 1.106 261 L CA 0.930 55.540 54.840 -0.383 0.000 0.793 261 L CB -0.307 41.480 42.059 -0.454 0.000 0.927 261 L HN 0.250 nan 8.230 nan 0.000 0.446 262 F N -0.645 119.173 119.950 -0.220 0.000 2.473 262 F HA 0.056 4.582 4.527 -0.001 0.000 0.294 262 F C 1.073 176.757 175.800 -0.193 0.000 1.103 262 F CA 0.288 58.196 58.000 -0.153 0.000 1.442 262 F CB 0.149 38.955 39.000 -0.322 0.000 1.097 262 F HN 0.009 nan 8.300 nan 0.000 0.547 263 Q N 0.495 120.116 119.800 -0.298 0.000 3.122 263 Q HA 0.209 4.548 4.340 -0.001 0.000 0.282 263 Q C -2.229 173.525 176.000 -0.410 0.000 0.947 263 Q CA -1.486 54.053 55.803 -0.441 0.000 0.812 263 Q CB 1.044 29.265 28.738 -0.862 0.000 1.333 263 Q HN 0.063 nan 8.270 nan 0.000 0.430 264 P HA -0.148 nan 4.420 nan 0.000 0.234 264 P C 1.254 178.482 177.300 -0.120 0.000 1.167 264 P CA 1.056 64.040 63.100 -0.193 0.000 0.763 264 P CB 0.255 31.858 31.700 -0.161 0.000 0.835 265 S N -1.750 113.911 115.700 -0.065 0.000 2.423 265 S HA -0.143 4.326 4.470 -0.001 0.000 0.231 265 S C 1.841 176.507 174.600 0.111 0.000 1.014 265 S CA 0.618 58.830 58.200 0.019 0.000 0.965 265 S CB -1.827 61.404 63.200 0.052 0.000 0.785 265 S HN 0.150 nan 8.310 nan 0.000 0.495 266 F N 2.366 122.196 119.950 -0.200 0.000 2.141 266 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 266 F C 1.862 177.439 175.800 -0.371 0.000 1.079 266 F CA 1.218 59.053 58.000 -0.273 0.000 1.264 266 F CB -0.329 38.434 39.000 -0.395 0.000 1.011 266 F HN 0.347 nan 8.300 nan 0.000 0.487 267 I N -2.681 117.774 120.570 -0.192 0.000 3.816 267 I HA 0.513 4.683 4.170 -0.001 0.000 0.334 267 I C 1.031 177.092 176.117 -0.093 0.000 1.551 267 I CA 0.408 61.580 61.300 -0.214 0.000 1.153 267 I CB 0.061 37.891 38.000 -0.284 0.000 1.197 267 I HN 0.156 nan 8.210 nan 0.000 0.439 268 G N 1.523 110.291 108.800 -0.053 0.000 2.143 268 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 268 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 268 G C 0.077 174.951 174.900 -0.042 0.000 0.981 268 G CA 0.166 45.246 45.100 -0.033 0.000 0.665 268 G HN 0.473 nan 8.290 nan 0.000 0.528 269 M N -0.218 119.346 119.600 -0.060 0.000 2.342 269 M HA 0.565 5.045 4.480 -0.001 0.000 0.332 269 M C 1.506 177.770 176.300 -0.060 0.000 1.166 269 M CA 0.596 55.855 55.300 -0.069 0.000 1.086 269 M CB 1.170 33.712 32.600 -0.096 0.000 1.541 269 M HN 0.370 nan 8.290 nan 0.000 0.462 270 E N 1.233 121.397 120.200 -0.060 0.000 2.400 270 E HA 0.091 4.441 4.350 -0.001 0.000 0.195 270 E C 0.743 177.305 176.600 -0.062 0.000 1.012 270 E CA 0.255 56.624 56.400 -0.051 0.000 0.875 270 E CB 0.132 29.807 29.700 -0.042 0.000 0.859 270 E HN 0.693 nan 8.360 nan 0.000 0.498 271 S N 0.198 115.849 115.700 -0.082 0.000 2.560 271 S HA 0.470 4.940 4.470 -0.001 0.000 0.276 271 S C 0.665 175.206 174.600 -0.100 0.000 1.350 271 S CA 0.141 58.283 58.200 -0.096 0.000 1.024 271 S CB 0.814 63.942 63.200 -0.120 0.000 0.864 271 S HN 0.830 nan 8.310 nan 0.000 0.536 272 A N 2.011 124.766 122.820 -0.109 0.000 2.351 272 A HA 0.591 4.911 4.320 -0.001 0.000 0.257 272 A C 0.862 178.350 177.584 -0.159 0.000 1.087 272 A CA -0.083 51.876 52.037 -0.129 0.000 0.798 272 A CB -0.187 18.731 19.000 -0.137 0.000 1.033 272 A HN 0.902 nan 8.150 nan 0.000 0.488 273 G N -0.258 108.445 108.800 -0.162 0.000 2.606 273 G HA2 0.380 4.340 3.960 -0.001 0.000 0.252 273 G HA3 0.380 4.340 3.960 -0.001 0.000 0.252 273 G C 1.020 175.799 174.900 -0.201 0.000 1.206 273 G CA 0.005 45.027 45.100 -0.130 0.000 0.861 273 G HN 1.141 nan 8.290 nan 0.000 0.561 274 I N -1.122 119.299 120.570 -0.248 0.000 2.315 274 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 274 I C 2.391 178.457 176.117 -0.084 0.000 1.125 274 I CA 1.997 63.157 61.300 -0.234 0.000 1.392 274 I CB -0.682 37.098 38.000 -0.367 0.000 1.065 274 I HN 0.667 nan 8.210 nan 0.000 0.424 275 H N 1.530 120.537 119.070 -0.106 0.000 2.321 275 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 275 H C 1.616 176.992 175.328 0.080 0.000 1.087 275 H CA 1.823 57.920 56.048 0.081 0.000 1.319 275 H CB -0.954 28.942 29.762 0.223 0.000 1.379 275 H HN 0.517 nan 8.280 nan 0.000 0.501 276 E N 0.606 120.414 120.200 -0.653 0.000 2.107 276 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 276 E C 2.363 178.902 176.600 -0.102 0.000 0.982 276 E CA 1.667 57.857 56.400 -0.350 0.000 0.809 276 E CB -0.098 29.336 29.700 -0.443 0.000 0.756 276 E HN 0.771 nan 8.360 nan 0.000 0.459 277 T N -0.749 113.725 114.554 -0.134 0.000 2.821 277 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 277 T C 2.122 176.788 174.700 -0.056 0.000 1.046 277 T CA 1.568 63.615 62.100 -0.089 0.000 1.139 277 T CB -0.601 68.200 68.868 -0.111 0.000 0.871 277 T HN -0.056 nan 8.240 nan 0.000 0.454 278 T N 1.032 115.568 114.554 -0.029 0.000 2.652 278 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 278 T C 1.476 176.178 174.700 0.004 0.000 1.039 278 T CA 1.667 63.762 62.100 -0.008 0.000 1.153 278 T CB -0.705 68.192 68.868 0.048 0.000 0.863 278 T HN 0.522 nan 8.240 nan 0.000 0.428 279 Y N 2.350 122.627 120.300 -0.038 0.000 2.097 279 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 279 Y C 2.130 178.002 175.900 -0.047 0.000 1.152 279 Y CA 1.659 59.752 58.100 -0.012 0.000 1.136 279 Y CB -0.829 37.646 38.460 0.026 0.000 0.975 279 Y HN 0.291 nan 8.280 nan 0.000 0.498 280 N N -0.964 117.695 118.700 -0.068 0.000 2.205 280 N HA -0.230 4.509 4.740 -0.001 0.000 0.186 280 N C 2.053 177.450 175.510 -0.188 0.000 1.015 280 N CA 1.176 54.140 53.050 -0.143 0.000 0.862 280 N CB -0.331 38.126 38.487 -0.049 0.000 0.986 280 N HN 0.308 nan 8.380 nan 0.000 0.429 281 S N 0.811 116.412 115.700 -0.164 0.000 2.355 281 S HA -0.001 4.469 4.470 -0.001 0.000 0.222 281 S C 1.853 176.323 174.600 -0.217 0.000 1.031 281 S CA 0.683 58.782 58.200 -0.168 0.000 0.993 281 S CB -0.167 62.954 63.200 -0.132 0.000 0.859 281 S HN 0.200 nan 8.310 nan 0.000 0.453 282 I N 1.550 121.956 120.570 -0.272 0.000 2.286 282 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 282 I C 2.261 178.198 176.117 -0.299 0.000 1.115 282 I CA 0.979 62.082 61.300 -0.328 0.000 1.392 282 I CB -0.253 37.441 38.000 -0.511 0.000 1.065 282 I HN 0.338 nan 8.210 nan 0.000 0.418 283 M N -0.049 119.327 119.600 -0.374 0.000 2.476 283 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 283 M C 1.959 178.163 176.300 -0.159 0.000 1.079 283 M CA 1.390 56.511 55.300 -0.298 0.000 1.104 283 M CB -0.906 31.443 32.600 -0.418 0.000 1.409 283 M HN 0.113 nan 8.290 nan 0.000 0.467 284 K N -0.747 119.566 120.400 -0.145 0.000 2.418 284 K HA 0.040 4.359 4.320 -0.001 0.000 0.195 284 K C 0.206 176.812 176.600 0.010 0.000 1.035 284 K CA 0.024 56.275 56.287 -0.060 0.000 1.003 284 K CB 0.312 32.756 32.500 -0.093 0.000 0.793 284 K HN 0.260 nan 8.250 nan 0.000 0.494 285 C N 0.959 120.225 119.300 -0.057 0.000 2.364 285 C HA 0.182 4.641 4.460 -0.001 0.000 0.356 285 C C 0.269 175.243 174.990 -0.027 0.000 1.201 285 C CA -1.540 57.470 59.018 -0.013 0.000 2.227 285 C CB 0.853 28.538 27.740 -0.091 0.000 2.387 285 C HN 0.450 nan 8.230 nan 0.000 0.546 286 D N 0.649 121.033 120.400 -0.027 0.000 2.629 286 D HA -0.085 4.554 4.640 -0.001 0.000 0.228 286 D C 1.014 177.274 176.300 -0.066 0.000 1.127 286 D CA 0.366 54.330 54.000 -0.060 0.000 0.855 286 D CB 0.423 41.162 40.800 -0.101 0.000 1.180 286 D HN 0.540 nan 8.370 nan 0.000 0.484 287 I N 2.691 123.236 120.570 -0.042 0.000 2.361 287 I HA -0.219 3.950 4.170 -0.001 0.000 0.251 287 I C 1.005 177.112 176.117 -0.016 0.000 1.133 287 I CA 1.078 62.366 61.300 -0.020 0.000 1.413 287 I CB 0.044 38.042 38.000 -0.003 0.000 1.073 287 I HN 0.514 nan 8.210 nan 0.000 0.424 288 D N 0.963 121.341 120.400 -0.036 0.000 2.263 288 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 288 D C 1.869 178.146 176.300 -0.039 0.000 0.971 288 D CA 1.586 55.569 54.000 -0.028 0.000 0.867 288 D CB -0.053 40.724 40.800 -0.038 0.000 0.929 288 D HN 0.629 nan 8.370 nan 0.000 0.492 289 I N -2.657 117.849 120.570 -0.106 0.000 3.883 289 I HA 0.176 4.346 4.170 -0.001 0.000 0.326 289 I C 1.888 178.001 176.117 -0.007 0.000 1.283 289 I CA -0.168 61.070 61.300 -0.104 0.000 1.161 289 I CB 0.229 37.992 38.000 -0.395 0.000 1.012 289 I HN -0.296 nan 8.210 nan 0.000 0.421 290 R N 1.926 122.429 120.500 0.005 0.000 2.075 290 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 290 R C 2.240 178.625 176.300 0.142 0.000 1.126 290 R CA 1.432 57.541 56.100 0.015 0.000 0.963 290 R CB -0.380 29.956 30.300 0.060 0.000 0.858 290 R HN 0.418 nan 8.270 nan 0.000 0.435 291 K N 1.318 121.834 120.400 0.193 0.000 2.059 291 K HA -0.233 4.087 4.320 -0.001 0.000 0.212 291 K C 1.043 177.756 176.600 0.188 0.000 1.050 291 K CA 2.292 58.711 56.287 0.219 0.000 0.927 291 K CB -0.124 32.459 32.500 0.137 0.000 0.714 291 K HN 0.035 nan 8.250 nan 0.000 0.447 292 D N 0.871 121.357 120.400 0.143 0.000 2.104 292 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 292 D C 2.013 178.378 176.300 0.109 0.000 0.994 292 D CA 0.865 54.946 54.000 0.135 0.000 0.830 292 D CB -0.237 40.670 40.800 0.178 0.000 0.959 292 D HN 0.128 nan 8.370 nan 0.000 0.452 293 L N -0.024 121.235 121.223 0.061 0.000 1.989 293 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 293 L C 2.266 179.134 176.870 -0.004 0.000 1.071 293 L CA 1.439 56.265 54.840 -0.023 0.000 0.749 293 L CB -1.440 40.525 42.059 -0.156 0.000 0.890 293 L HN 0.128 nan 8.230 nan 0.000 0.431 294 Y N -0.378 119.953 120.300 0.051 0.000 2.384 294 Y HA -0.151 4.398 4.550 -0.001 0.000 0.289 294 Y C 2.292 178.225 175.900 0.054 0.000 1.152 294 Y CA 0.984 59.118 58.100 0.056 0.000 1.258 294 Y CB -0.623 37.871 38.460 0.057 0.000 0.979 294 Y HN 0.188 nan 8.280 nan 0.000 0.549 295 A N -1.081 121.860 122.820 0.203 0.000 2.308 295 A HA 0.138 4.458 4.320 -0.001 0.000 0.217 295 A C 0.574 178.218 177.584 0.100 0.000 1.216 295 A CA 0.118 52.237 52.037 0.136 0.000 0.864 295 A CB -0.066 19.002 19.000 0.114 0.000 0.902 295 A HN 0.297 nan 8.150 nan 0.000 0.499 296 N N 1.128 119.883 118.700 0.092 0.000 2.687 296 N HA 0.067 4.806 4.740 -0.001 0.000 0.275 296 N C -1.533 174.010 175.510 0.055 0.000 1.789 296 N CA -0.173 52.917 53.050 0.067 0.000 0.806 296 N CB 0.450 38.973 38.487 0.060 0.000 1.256 296 N HN 0.208 nan 8.380 nan 0.000 0.500 297 N N 1.339 120.078 118.700 0.065 0.000 2.439 297 N HA 0.157 4.896 4.740 -0.001 0.000 0.243 297 N C -0.555 174.985 175.510 0.050 0.000 1.088 297 N CA 0.046 53.130 53.050 0.055 0.000 0.940 297 N CB 1.501 40.035 38.487 0.078 0.000 1.180 297 N HN 0.015 nan 8.380 nan 0.000 0.505 298 V N 4.964 124.899 119.914 0.035 0.000 2.383 298 V HA 0.310 4.430 4.120 -0.001 0.000 0.275 298 V C 0.665 176.777 176.094 0.030 0.000 1.036 298 V CA -0.332 61.988 62.300 0.034 0.000 0.889 298 V CB 1.238 33.077 31.823 0.026 0.000 0.985 298 V HN 0.513 nan 8.190 nan 0.000 0.459 299 M N 4.705 124.327 119.600 0.038 0.000 2.318 299 M HA 0.569 5.049 4.480 -0.001 0.000 0.347 299 M C -0.001 176.314 176.300 0.025 0.000 1.175 299 M CA 0.050 55.371 55.300 0.036 0.000 1.075 299 M CB 1.812 34.444 32.600 0.053 0.000 1.614 299 M HN 0.788 nan 8.290 nan 0.000 0.456 300 S N 1.516 117.224 115.700 0.014 0.000 2.570 300 S HA 0.938 5.408 4.470 -0.001 0.000 0.270 300 S C -0.551 174.041 174.600 -0.012 0.000 1.149 300 S CA -0.087 58.114 58.200 0.001 0.000 0.837 300 S CB 2.099 65.300 63.200 0.001 0.000 1.124 300 S HN 1.349 nan 8.310 nan 0.000 0.465 301 G N 0.217 108.994 108.800 -0.039 0.000 2.697 301 G HA2 0.364 4.323 3.960 -0.001 0.000 0.686 301 G HA3 0.364 4.323 3.960 -0.001 0.000 0.686 301 G C 0.727 175.576 174.900 -0.084 0.000 1.179 301 G CA -0.103 44.963 45.100 -0.058 0.000 0.765 301 G HN 1.836 nan 8.290 nan 0.000 0.649 302 G N -0.336 108.391 108.800 -0.122 0.000 2.469 302 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.220 302 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.220 302 G C 1.700 176.517 174.900 -0.138 0.000 1.136 302 G CA 2.337 47.346 45.100 -0.151 0.000 0.759 302 G HN 1.367 nan 8.290 nan 0.000 0.562 303 T N 0.503 115.018 114.554 -0.065 0.000 3.113 303 T HA 0.005 4.355 4.350 -0.001 0.000 0.256 303 T C 2.399 177.167 174.700 0.113 0.000 1.131 303 T CA 1.417 63.528 62.100 0.019 0.000 1.074 303 T CB -0.143 68.776 68.868 0.085 0.000 0.944 303 T HN 0.545 nan 8.240 nan 0.000 0.516 304 T N -0.417 114.164 114.554 0.044 0.000 3.219 304 T HA 0.160 4.510 4.350 -0.001 0.000 0.249 304 T C 1.669 176.405 174.700 0.060 0.000 1.099 304 T CA -0.044 62.111 62.100 0.092 0.000 0.988 304 T CB -0.346 68.556 68.868 0.057 0.000 0.999 304 T HN 0.059 nan 8.240 nan 0.000 0.550 305 M N 0.290 119.847 119.600 -0.071 0.000 2.447 305 M HA 0.237 4.717 4.480 -0.001 0.000 0.264 305 M C -0.163 176.097 176.300 -0.068 0.000 1.095 305 M CA -0.144 55.092 55.300 -0.107 0.000 1.125 305 M CB -1.012 31.474 32.600 -0.192 0.000 1.389 305 M HN 0.301 nan 8.290 nan 0.000 0.459 306 Y N 2.207 122.551 120.300 0.073 0.000 2.895 306 Y HA -0.034 4.515 4.550 -0.001 0.000 0.334 306 Y C -1.585 174.389 175.900 0.124 0.000 1.261 306 Y CA -1.352 56.815 58.100 0.112 0.000 1.560 306 Y CB -1.021 37.519 38.460 0.134 0.000 1.253 306 Y HN 0.128 nan 8.280 nan 0.000 0.582 307 P HA 0.026 nan 4.420 nan 0.000 0.269 307 P C 0.950 178.390 177.300 0.234 0.000 1.217 307 P CA 0.989 64.211 63.100 0.203 0.000 0.783 307 P CB 0.662 32.453 31.700 0.152 0.000 0.898 308 G N 1.353 110.244 108.800 0.151 0.000 2.205 308 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.269 308 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.269 308 G C 0.998 175.977 174.900 0.131 0.000 0.977 308 G CA 0.300 45.477 45.100 0.128 0.000 0.652 308 G HN 0.558 nan 8.290 nan 0.000 0.539 309 I N 0.715 121.398 120.570 0.189 0.000 2.252 309 I HA -0.045 4.125 4.170 -0.001 0.000 0.245 309 I C 2.984 179.215 176.117 0.190 0.000 1.102 309 I CA 2.115 63.551 61.300 0.227 0.000 1.385 309 I CB -0.767 37.411 38.000 0.296 0.000 1.064 309 I HN 0.367 nan 8.210 nan 0.000 0.414 310 A N 0.422 123.328 122.820 0.143 0.000 1.873 310 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 310 A C 1.999 179.637 177.584 0.089 0.000 1.193 310 A CA 2.333 54.437 52.037 0.113 0.000 0.629 310 A CB -0.939 18.114 19.000 0.088 0.000 0.826 310 A HN 0.419 nan 8.150 nan 0.000 0.447 311 D N -1.065 119.373 120.400 0.064 0.000 2.104 311 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 311 D C 2.142 178.444 176.300 0.003 0.000 0.994 311 D CA 1.588 55.606 54.000 0.031 0.000 0.830 311 D CB -0.207 40.604 40.800 0.018 0.000 0.959 311 D HN 0.364 nan 8.370 nan 0.000 0.452 312 R N -0.022 120.462 120.500 -0.027 0.000 2.081 312 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 312 R C 2.180 178.451 176.300 -0.048 0.000 1.131 312 R CA 1.145 57.155 56.100 -0.151 0.000 0.960 312 R CB -0.447 29.617 30.300 -0.394 0.000 0.856 312 R HN 0.131 nan 8.270 nan 0.000 0.436 313 M N 0.318 120.000 119.600 0.138 0.000 2.080 313 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 313 M C 2.267 178.650 176.300 0.137 0.000 1.068 313 M CA 2.151 57.581 55.300 0.216 0.000 1.109 313 M CB -0.923 31.813 32.600 0.226 0.000 1.342 313 M HN 0.309 nan 8.290 nan 0.000 0.405 314 Q N 0.783 120.639 119.800 0.095 0.000 2.135 314 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 314 Q C 1.955 177.986 176.000 0.052 0.000 0.981 314 Q CA 2.027 57.876 55.803 0.076 0.000 0.856 314 Q CB -0.264 28.507 28.738 0.055 0.000 0.902 314 Q HN 0.431 nan 8.270 nan 0.000 0.425 315 K N -0.422 119.990 120.400 0.020 0.000 2.031 315 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 315 K C 1.738 178.338 176.600 0.001 0.000 1.049 315 K CA 1.397 57.678 56.287 -0.009 0.000 0.939 315 K CB 0.019 32.490 32.500 -0.049 0.000 0.717 315 K HN 0.261 nan 8.250 nan 0.000 0.438 316 E N 0.720 120.928 120.200 0.013 0.000 2.106 316 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 316 E C 2.139 178.813 176.600 0.124 0.000 0.984 316 E CA 0.918 57.351 56.400 0.055 0.000 0.806 316 E CB -0.074 29.669 29.700 0.073 0.000 0.750 316 E HN 0.417 nan 8.360 nan 0.000 0.458 317 I N 1.032 121.693 120.570 0.151 0.000 2.500 317 I HA -0.168 4.002 4.170 -0.001 0.000 0.252 317 I C 2.185 178.368 176.117 0.111 0.000 1.142 317 I CA 0.872 62.288 61.300 0.194 0.000 1.451 317 I CB -0.115 38.039 38.000 0.257 0.000 1.093 317 I HN 0.026 nan 8.210 nan 0.000 0.430 318 T N 0.790 115.377 114.554 0.055 0.000 2.788 318 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 318 T C 1.935 176.625 174.700 -0.018 0.000 1.044 318 T CA 1.414 63.513 62.100 -0.002 0.000 1.139 318 T CB -0.236 68.630 68.868 -0.003 0.000 0.867 318 T HN 0.458 nan 8.240 nan 0.000 0.454 319 A N 0.490 123.306 122.820 -0.006 0.000 2.168 319 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 319 A C 2.074 179.624 177.584 -0.057 0.000 1.152 319 A CA 0.814 52.835 52.037 -0.026 0.000 0.716 319 A CB -0.478 18.510 19.000 -0.019 0.000 0.794 319 A HN 0.506 nan 8.150 nan 0.000 0.465 320 L N -1.724 119.460 121.223 -0.064 0.000 2.470 320 L HA 0.278 4.617 4.340 -0.001 0.000 0.219 320 L C 1.452 178.280 176.870 -0.070 0.000 1.071 320 L CA 0.216 54.943 54.840 -0.188 0.000 0.850 320 L CB -0.283 41.577 42.059 -0.332 0.000 1.040 320 L HN 0.327 nan 8.230 nan 0.000 0.475 321 A N 0.402 123.213 122.820 -0.014 0.000 2.272 321 A HA 0.506 4.825 4.320 -0.001 0.000 0.275 321 A C -2.192 175.336 177.584 -0.093 0.000 1.096 321 A CA -1.139 50.846 52.037 -0.087 0.000 0.822 321 A CB -0.506 18.156 19.000 -0.563 0.000 1.088 321 A HN -0.069 nan 8.150 nan 0.000 0.495 322 P HA -0.005 nan 4.420 nan 0.000 0.264 322 P C 0.910 178.162 177.300 -0.080 0.000 1.179 322 P CA 0.783 63.848 63.100 -0.057 0.000 0.763 322 P CB 0.570 32.245 31.700 -0.041 0.000 0.806 323 S N 0.370 116.042 115.700 -0.047 0.000 2.447 323 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 323 S C 1.832 176.404 174.600 -0.046 0.000 1.006 323 S CA 1.587 59.760 58.200 -0.045 0.000 0.957 323 S CB -1.138 62.045 63.200 -0.027 0.000 0.773 323 S HN 0.467 nan 8.310 nan 0.000 0.507 324 T N 1.298 115.827 114.554 -0.042 0.000 2.915 324 T HA 0.156 4.505 4.350 -0.001 0.000 0.269 324 T C 0.576 175.248 174.700 -0.046 0.000 1.071 324 T CA 0.664 62.744 62.100 -0.033 0.000 1.132 324 T CB -0.497 68.359 68.868 -0.020 0.000 0.878 324 T HN 0.437 nan 8.240 nan 0.000 0.479 325 M N 2.502 122.048 119.600 -0.089 0.000 2.219 325 M HA 0.201 4.681 4.480 -0.001 0.000 0.353 325 M C -0.029 176.216 176.300 -0.092 0.000 1.304 325 M CA -0.120 55.104 55.300 -0.125 0.000 1.115 325 M CB 0.423 32.834 32.600 -0.316 0.000 1.664 325 M HN -0.207 nan 8.290 nan 0.000 0.459 326 K N 5.669 126.051 120.400 -0.029 0.000 2.349 326 K HA 0.238 4.557 4.320 -0.001 0.000 0.289 326 K C -1.279 175.344 176.600 0.038 0.000 1.064 326 K CA -0.303 55.989 56.287 0.008 0.000 0.947 326 K CB 0.241 32.761 32.500 0.034 0.000 1.007 326 K HN 0.604 nan 8.250 nan 0.000 0.478 327 I N 3.993 124.586 120.570 0.037 0.000 2.377 327 I HA 0.331 4.501 4.170 -0.001 0.000 0.293 327 I C -0.251 175.921 176.117 0.092 0.000 0.987 327 I CA -0.775 60.584 61.300 0.098 0.000 1.185 327 I CB 1.154 39.204 38.000 0.083 0.000 1.341 327 I HN 0.528 nan 8.210 nan 0.000 0.455 328 K N 6.102 126.569 120.400 0.111 0.000 2.535 328 K HA 0.596 4.916 4.320 -0.001 0.000 0.250 328 K C -1.597 175.056 176.600 0.089 0.000 0.948 328 K CA -0.420 55.918 56.287 0.085 0.000 0.796 328 K CB 1.412 33.955 32.500 0.072 0.000 1.216 328 K HN 0.340 nan 8.250 nan 0.000 0.432 329 I N 5.466 126.084 120.570 0.079 0.000 2.359 329 I HA 0.379 4.548 4.170 -0.001 0.000 0.294 329 I C -0.300 175.857 176.117 0.065 0.000 0.987 329 I CA -0.881 60.466 61.300 0.079 0.000 1.225 329 I CB 0.992 39.043 38.000 0.085 0.000 1.366 329 I HN 0.610 nan 8.210 nan 0.000 0.466 330 I N 5.311 125.918 120.570 0.061 0.000 2.382 330 I HA 0.540 4.709 4.170 -0.001 0.000 0.286 330 I C 0.144 176.292 176.117 0.052 0.000 1.002 330 I CA -0.053 61.279 61.300 0.053 0.000 1.135 330 I CB 1.796 39.825 38.000 0.049 0.000 1.288 330 I HN 0.691 nan 8.210 nan 0.000 0.448 331 A N 7.596 130.447 122.820 0.051 0.000 2.943 331 A HA 0.705 5.024 4.320 -0.001 0.000 0.327 331 A C -2.605 175.006 177.584 0.045 0.000 1.141 331 A CA -1.292 50.775 52.037 0.050 0.000 0.773 331 A CB -0.275 18.760 19.000 0.058 0.000 1.143 331 A HN 0.388 nan 8.150 nan 0.000 0.463 332 P HA 0.153 nan 4.420 nan 0.000 0.267 332 P C -1.841 175.488 177.300 0.048 0.000 1.200 332 P CA -0.924 62.206 63.100 0.048 0.000 0.772 332 P CB 0.618 32.351 31.700 0.055 0.000 0.855 333 P HA -0.103 nan 4.420 nan 0.000 0.223 333 P C 0.197 177.538 177.300 0.068 0.000 1.151 333 P CA 1.286 64.416 63.100 0.051 0.000 0.787 333 P CB 0.083 31.813 31.700 0.049 0.000 0.788 334 E N -0.043 120.213 120.200 0.093 0.000 2.368 334 E HA 0.024 4.374 4.350 -0.001 0.000 0.188 334 E C 1.632 178.309 176.600 0.128 0.000 1.061 334 E CA -0.115 56.381 56.400 0.160 0.000 0.933 334 E CB -0.657 29.150 29.700 0.178 0.000 1.091 334 E HN 0.398 nan 8.360 nan 0.000 0.458 335 R N 0.850 121.376 120.500 0.043 0.000 2.316 335 R HA 0.025 4.365 4.340 -0.001 0.000 0.202 335 R C 0.970 177.222 176.300 -0.080 0.000 1.029 335 R CA 0.676 56.782 56.100 0.009 0.000 1.018 335 R CB -0.170 30.136 30.300 0.010 0.000 0.888 335 R HN 0.027 nan 8.270 nan 0.000 0.471 336 K N -0.012 120.252 120.400 -0.227 0.000 2.442 336 K HA -0.072 4.248 4.320 -0.001 0.000 0.198 336 K C 0.190 176.448 176.600 -0.570 0.000 1.042 336 K CA 1.068 57.067 56.287 -0.480 0.000 0.958 336 K CB 0.083 32.105 32.500 -0.798 0.000 0.766 336 K HN 0.323 nan 8.250 nan 0.000 0.474 337 Y N -1.526 118.799 120.300 0.041 0.000 2.563 337 Y HA 0.232 4.782 4.550 -0.001 0.000 0.250 337 Y C 1.778 177.767 175.900 0.148 0.000 1.126 337 Y CA -0.518 57.633 58.100 0.085 0.000 1.231 337 Y CB 0.341 38.831 38.460 0.049 0.000 1.288 337 Y HN -0.128 nan 8.280 nan 0.000 0.537 338 S N 0.346 116.166 115.700 0.201 0.000 2.399 338 S HA -0.233 4.237 4.470 -0.001 0.000 0.235 338 S C 2.143 176.827 174.600 0.139 0.000 1.063 338 S CA 2.063 60.352 58.200 0.148 0.000 1.070 338 S CB -0.523 62.722 63.200 0.074 0.000 0.904 338 S HN 0.297 nan 8.310 nan 0.000 0.456 339 V N -0.472 119.519 119.914 0.129 0.000 2.307 339 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 339 V C 1.795 177.953 176.094 0.106 0.000 1.045 339 V CA 1.908 64.255 62.300 0.079 0.000 1.024 339 V CB -0.720 31.136 31.823 0.055 0.000 0.651 339 V HN 0.729 nan 8.190 nan 0.000 0.449 340 W N 0.599 121.930 121.300 0.051 0.000 2.335 340 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 340 W C 2.235 178.779 176.519 0.042 0.000 1.213 340 W CA 1.883 59.258 57.345 0.051 0.000 1.274 340 W CB -0.164 29.345 29.460 0.081 0.000 1.148 340 W HN 0.180 nan 8.180 nan 0.000 0.498 341 I N 0.477 121.258 120.570 0.351 0.000 2.286 341 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 341 I C 2.611 178.716 176.117 -0.020 0.000 1.115 341 I CA 1.421 62.856 61.300 0.225 0.000 1.392 341 I CB -1.322 36.847 38.000 0.282 0.000 1.065 341 I HN 0.189 nan 8.210 nan 0.000 0.418 342 G N 0.754 109.545 108.800 -0.015 0.000 2.421 342 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 342 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 342 G C 1.726 176.540 174.900 -0.144 0.000 1.171 342 G CA 0.834 45.913 45.100 -0.036 0.000 0.775 342 G HN 0.482 nan 8.290 nan 0.000 0.543 343 G N 0.279 108.928 108.800 -0.252 0.000 2.418 343 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 343 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 343 G C 2.087 176.712 174.900 -0.459 0.000 1.158 343 G CA 1.576 46.463 45.100 -0.354 0.000 0.771 343 G HN 0.496 nan 8.290 nan 0.000 0.545 344 S N 0.090 115.404 115.700 -0.644 0.000 2.368 344 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 344 S C 2.406 176.853 174.600 -0.255 0.000 1.030 344 S CA 1.115 58.997 58.200 -0.530 0.000 0.999 344 S CB -0.268 62.530 63.200 -0.671 0.000 0.844 344 S HN 0.379 nan 8.310 nan 0.000 0.459 345 I N 0.854 121.305 120.570 -0.198 0.000 2.163 345 I HA -0.145 4.025 4.170 -0.001 0.000 0.240 345 I C 2.360 178.343 176.117 -0.224 0.000 1.081 345 I CA 0.932 62.147 61.300 -0.142 0.000 1.353 345 I CB -0.416 37.532 38.000 -0.087 0.000 1.054 345 I HN 0.326 nan 8.210 nan 0.000 0.407 346 L N 1.429 122.463 121.223 -0.314 0.000 1.989 346 L HA -0.182 4.158 4.340 -0.001 0.000 0.211 346 L C 2.457 178.807 176.870 -0.867 0.000 1.071 346 L CA 2.333 56.841 54.840 -0.553 0.000 0.749 346 L CB -0.850 40.863 42.059 -0.577 0.000 0.890 346 L HN 0.206 nan 8.230 nan 0.000 0.431 347 A N -1.998 120.377 122.820 -0.741 0.000 2.168 347 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 347 A C 2.271 179.871 177.584 0.027 0.000 1.152 347 A CA 1.403 53.174 52.037 -0.444 0.000 0.716 347 A CB -0.638 18.335 19.000 -0.045 0.000 0.794 347 A HN 0.541 nan 8.150 nan 0.000 0.465 348 S N -0.289 115.379 115.700 -0.053 0.000 2.428 348 S HA 0.117 4.587 4.470 -0.001 0.000 0.230 348 S C 0.686 175.318 174.600 0.052 0.000 1.014 348 S CA 0.044 58.264 58.200 0.034 0.000 0.957 348 S CB -0.327 62.871 63.200 -0.004 0.000 0.784 348 S HN 0.517 nan 8.310 nan 0.000 0.499 349 L N 2.797 124.021 121.223 0.002 0.000 2.462 349 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 349 L C 1.698 178.632 176.870 0.107 0.000 1.166 349 L CA -0.517 54.339 54.840 0.027 0.000 0.880 349 L CB 0.611 42.655 42.059 -0.025 0.000 1.142 349 L HN 0.285 nan 8.230 nan 0.000 0.473 350 S N 0.963 116.704 115.700 0.068 0.000 2.378 350 S HA -0.293 4.177 4.470 -0.001 0.000 0.229 350 S C 1.861 176.493 174.600 0.054 0.000 1.052 350 S CA 1.974 60.213 58.200 0.065 0.000 1.084 350 S CB -0.942 62.279 63.200 0.035 0.000 0.950 350 S HN 0.886 nan 8.310 nan 0.000 0.440 351 T N -0.791 113.781 114.554 0.030 0.000 2.833 351 T HA -0.071 4.278 4.350 -0.001 0.000 0.269 351 T C 1.471 176.162 174.700 -0.014 0.000 1.054 351 T CA 1.158 63.259 62.100 0.001 0.000 1.135 351 T CB -0.844 68.014 68.868 -0.017 0.000 0.869 351 T HN 0.369 nan 8.240 nan 0.000 0.466 352 F N 2.448 122.307 119.950 -0.152 0.000 2.186 352 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 352 F C 2.379 178.014 175.800 -0.275 0.000 1.090 352 F CA 0.971 58.811 58.000 -0.266 0.000 1.307 352 F CB -0.518 38.285 39.000 -0.329 0.000 1.019 352 F HN -0.006 nan 8.300 nan 0.000 0.489 353 Q N 0.934 120.671 119.800 -0.104 0.000 2.468 353 Q HA -0.276 4.064 4.340 -0.001 0.000 0.216 353 Q C 1.870 177.817 176.000 -0.088 0.000 0.991 353 Q CA 1.894 57.704 55.803 0.012 0.000 0.900 353 Q CB -0.912 27.937 28.738 0.184 0.000 0.930 353 Q HN 0.778 nan 8.270 nan 0.000 0.473 354 Q N -2.455 117.193 119.800 -0.254 0.000 2.356 354 Q HA 0.095 4.435 4.340 -0.001 0.000 0.205 354 Q C 1.356 177.184 176.000 -0.286 0.000 0.901 354 Q CA -0.031 55.669 55.803 -0.172 0.000 0.938 354 Q CB 0.166 28.836 28.738 -0.113 0.000 1.081 354 Q HN 0.124 nan 8.270 nan 0.000 0.517 355 M N 0.092 119.285 119.600 -0.678 0.000 2.388 355 M HA 0.089 4.569 4.480 -0.001 0.000 0.265 355 M C -0.244 175.721 176.300 -0.558 0.000 1.088 355 M CA 0.056 54.900 55.300 -0.761 0.000 1.134 355 M CB -0.707 31.103 32.600 -1.317 0.000 1.384 355 M HN 0.215 nan 8.290 nan 0.000 0.447 356 W N 1.767 122.802 121.300 -0.443 0.000 2.435 356 W HA -0.020 4.640 4.660 -0.001 0.000 0.337 356 W C 0.106 176.646 176.519 0.035 0.000 1.300 356 W CA -0.373 56.905 57.345 -0.112 0.000 1.298 356 W CB -0.635 28.783 29.460 -0.071 0.000 1.217 356 W HN 0.051 nan 8.180 nan 0.000 0.565 357 I N 4.427 125.242 120.570 0.409 0.000 2.517 357 I HA 0.054 4.223 4.170 -0.001 0.000 0.285 357 I C 1.024 177.402 176.117 0.435 0.000 1.106 357 I CA 0.021 61.536 61.300 0.358 0.000 1.402 357 I CB 0.050 38.282 38.000 0.386 0.000 1.399 357 I HN 0.346 nan 8.210 nan 0.000 0.535 358 T N 1.582 116.284 114.554 0.245 0.000 2.929 358 T HA 0.309 4.659 4.350 -0.001 0.000 0.284 358 T C 0.857 175.558 174.700 0.000 0.000 1.014 358 T CA -0.959 61.255 62.100 0.190 0.000 1.051 358 T CB 2.069 70.995 68.868 0.097 0.000 1.028 358 T HN 0.580 nan 8.240 nan 0.000 0.485 359 K N 0.664 121.095 120.400 0.051 0.000 2.052 359 K HA -0.267 4.053 4.320 -0.001 0.000 0.215 359 K C 2.352 178.847 176.600 -0.176 0.000 1.053 359 K CA 2.082 58.257 56.287 -0.187 0.000 0.934 359 K CB -0.406 32.121 32.500 0.045 0.000 0.717 359 K HN 0.730 nan 8.250 nan 0.000 0.450 360 Q N 0.908 120.668 119.800 -0.067 0.000 2.045 360 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 360 Q C 1.864 177.820 176.000 -0.074 0.000 0.991 360 Q CA 2.322 58.094 55.803 -0.052 0.000 0.851 360 Q CB -0.290 28.433 28.738 -0.023 0.000 0.911 360 Q HN 0.533 nan 8.270 nan 0.000 0.418 361 E N -0.463 119.698 120.200 -0.065 0.000 2.048 361 E HA -0.249 4.101 4.350 -0.001 0.000 0.202 361 E C 1.905 178.431 176.600 -0.124 0.000 1.021 361 E CA 1.887 58.248 56.400 -0.065 0.000 0.825 361 E CB -0.503 29.188 29.700 -0.015 0.000 0.756 361 E HN 0.473 nan 8.360 nan 0.000 0.454 362 Y N 1.872 121.945 120.300 -0.379 0.000 2.139 362 Y HA -0.299 4.251 4.550 -0.001 0.000 0.282 362 Y C 1.672 177.407 175.900 -0.274 0.000 1.179 362 Y CA 1.996 59.817 58.100 -0.464 0.000 1.161 362 Y CB -0.039 37.763 38.460 -1.097 0.000 0.970 362 Y HN 0.042 nan 8.280 nan 0.000 0.511 363 D N -0.307 119.992 120.400 -0.168 0.000 2.310 363 D HA -0.114 4.526 4.640 -0.001 0.000 0.212 363 D C 1.541 177.727 176.300 -0.190 0.000 0.965 363 D CA 1.094 55.002 54.000 -0.153 0.000 0.879 363 D CB -0.041 40.731 40.800 -0.047 0.000 0.921 363 D HN 0.428 nan 8.370 nan 0.000 0.510 364 E N -0.880 119.210 120.200 -0.184 0.000 2.476 364 E HA 0.267 4.616 4.350 -0.001 0.000 0.199 364 E C 0.851 177.361 176.600 -0.150 0.000 1.021 364 E CA 0.014 56.334 56.400 -0.134 0.000 0.907 364 E CB 0.627 30.273 29.700 -0.091 0.000 0.974 364 E HN 0.135 nan 8.360 nan 0.000 0.489 365 A N -1.248 121.437 122.820 -0.225 0.000 2.680 365 A HA 0.557 4.876 4.320 -0.001 0.000 0.183 365 A C 1.189 178.614 177.584 -0.264 0.000 1.506 365 A CA 0.368 52.291 52.037 -0.189 0.000 1.119 365 A CB -0.235 18.689 19.000 -0.128 0.000 1.424 365 A HN 0.252 nan 8.150 nan 0.000 0.540 366 G N 0.572 109.065 108.800 -0.511 0.000 2.633 366 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.263 366 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.263 366 G C -1.101 173.579 174.900 -0.368 0.000 1.310 366 G CA 0.199 44.877 45.100 -0.704 0.000 0.914 366 G HN 0.230 nan 8.290 nan 0.000 0.569 367 P HA -0.078 nan 4.420 nan 0.000 0.218 367 P C 2.195 179.486 177.300 -0.016 0.000 1.148 367 P CA 2.528 65.695 63.100 0.112 0.000 0.822 367 P CB -0.319 31.462 31.700 0.136 0.000 0.784 368 S N 0.200 115.875 115.700 -0.041 0.000 2.392 368 S HA -0.269 4.201 4.470 -0.001 0.000 0.232 368 S C 1.886 176.422 174.600 -0.106 0.000 1.041 368 S CA 1.423 59.597 58.200 -0.043 0.000 1.026 368 S CB -1.891 61.335 63.200 0.044 0.000 0.845 368 S HN 0.083 nan 8.310 nan 0.000 0.465 369 I N 1.619 122.153 120.570 -0.059 0.000 2.227 369 I HA -0.209 3.960 4.170 -0.001 0.000 0.250 369 I C 2.280 178.367 176.117 -0.049 0.000 1.087 369 I CA 1.233 62.518 61.300 -0.024 0.000 1.352 369 I CB -0.387 37.617 38.000 0.006 0.000 1.043 369 I HN 0.257 nan 8.210 nan 0.000 0.425 370 V N 1.919 121.744 119.914 -0.148 0.000 3.026 370 V HA -0.179 3.941 4.120 -0.001 0.000 0.265 370 V C 1.051 177.011 176.094 -0.223 0.000 1.121 370 V CA 1.293 63.489 62.300 -0.174 0.000 1.142 370 V CB -0.988 30.740 31.823 -0.158 0.000 0.730 370 V HN 0.513 nan 8.190 nan 0.000 0.503 371 H N 0.000 119.103 119.070 0.054 0.000 2.539 371 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 371 H CA 0.000 56.075 56.048 0.044 0.000 1.023 371 H CB 0.000 29.784 29.762 0.036 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496