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 3mn6_1_K DATA FIRST_RESID 5 DATA SEQUENCE VAALVVDNGS GMCKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYLMKILT ERGYSFTTTE DATA SEQUENCE EREIVRDIKE KLCYVALDFE QEMATAASSS SLEKSYELKD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMEACGI HETTYNSIMK CDVDIRKDLY ANTVLSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKQEYDE SGPSIVHRKC F 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.135 176.094 0.069 0.000 1.182 5 V CA 0.000 62.306 62.300 0.009 0.000 1.235 5 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 6 A N 3.225 126.140 122.820 0.158 0.000 2.354 6 A HA 0.916 5.236 4.320 -0.000 0.000 0.269 6 A C 0.483 178.223 177.584 0.260 0.000 1.109 6 A CA 0.400 52.562 52.037 0.208 0.000 0.800 6 A CB 1.014 20.159 19.000 0.242 0.000 1.045 6 A HN 2.183 nan 8.150 nan 0.000 0.489 7 A N 1.674 124.605 122.820 0.184 0.000 2.327 7 A HA 0.600 4.920 4.320 -0.000 0.000 0.255 7 A C -0.031 177.626 177.584 0.122 0.000 1.099 7 A CA -0.202 51.915 52.037 0.133 0.000 0.801 7 A CB 0.040 19.186 19.000 0.244 0.000 1.062 7 A HN 0.838 nan 8.150 nan 0.000 0.496 8 L N 0.586 121.833 121.223 0.041 0.000 2.325 8 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 8 L C -0.857 176.010 176.870 -0.004 0.000 1.023 8 L CA -0.855 53.953 54.840 -0.054 0.000 0.811 8 L CB 1.698 43.690 42.059 -0.112 0.000 1.249 8 L HN 0.363 nan 8.230 nan 0.000 0.431 9 V N 3.589 123.470 119.914 -0.056 0.000 2.384 9 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 9 V C -0.209 175.912 176.094 0.045 0.000 1.020 9 V CA -0.556 61.652 62.300 -0.154 0.000 0.850 9 V CB 2.018 33.445 31.823 -0.661 0.000 0.987 9 V HN 0.448 nan 8.190 nan 0.000 0.436 10 V N 3.598 123.547 119.914 0.057 0.000 2.483 10 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 10 V C -0.850 175.339 176.094 0.158 0.000 1.027 10 V CA -0.522 61.869 62.300 0.152 0.000 0.855 10 V CB 1.962 33.852 31.823 0.113 0.000 0.995 10 V HN 0.908 nan 8.190 nan 0.000 0.424 11 D N 3.790 124.316 120.400 0.211 0.000 2.453 11 D HA 0.363 5.002 4.640 -0.000 0.000 0.238 11 D C -0.430 175.922 176.300 0.087 0.000 1.088 11 D CA -0.339 53.758 54.000 0.161 0.000 0.854 11 D CB 0.857 41.795 40.800 0.231 0.000 1.076 11 D HN 0.600 nan 8.370 nan 0.000 0.533 12 N N 1.953 120.693 118.700 0.068 0.000 2.426 12 N HA 0.645 5.385 4.740 -0.000 0.000 0.275 12 N C 0.069 175.557 175.510 -0.036 0.000 1.019 12 N CA -0.652 52.387 53.050 -0.018 0.000 0.941 12 N CB 2.025 40.497 38.487 -0.025 0.000 1.123 12 N HN 0.368 nan 8.380 nan 0.000 0.486 13 G N -0.425 108.329 108.800 -0.077 0.000 2.685 13 G HA2 0.267 4.227 3.960 -0.000 0.000 0.298 13 G HA3 0.267 4.227 3.960 -0.000 0.000 0.298 13 G C 0.351 175.204 174.900 -0.078 0.000 1.277 13 G CA -0.627 44.437 45.100 -0.060 0.000 0.986 13 G HN 0.455 nan 8.290 nan 0.000 0.487 14 S N -0.636 115.027 115.700 -0.062 0.000 2.382 14 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 14 S C 2.124 176.698 174.600 -0.043 0.000 1.027 14 S CA 1.661 59.819 58.200 -0.069 0.000 0.991 14 S CB -0.082 63.066 63.200 -0.087 0.000 0.823 14 S HN 0.836 nan 8.310 nan 0.000 0.469 15 G N -0.267 108.505 108.800 -0.047 0.000 2.798 15 G HA2 0.344 4.304 3.960 -0.000 0.000 0.200 15 G HA3 0.344 4.304 3.960 -0.000 0.000 0.200 15 G C 0.257 175.123 174.900 -0.057 0.000 1.092 15 G CA -0.074 45.010 45.100 -0.027 0.000 0.800 15 G HN 0.203 nan 8.290 nan 0.000 0.566 16 M N 0.312 119.854 119.600 -0.098 0.000 2.518 16 M HA 0.463 4.943 4.480 -0.000 0.000 0.300 16 M C -1.455 174.700 176.300 -0.241 0.000 1.175 16 M CA -0.798 54.407 55.300 -0.158 0.000 0.890 16 M CB 1.622 34.158 32.600 -0.106 0.000 1.710 16 M HN -0.080 nan 8.290 nan 0.000 0.453 17 C N 2.369 121.383 119.300 -0.477 0.000 2.351 17 C HA 0.676 5.136 4.460 -0.000 0.000 0.326 17 C C -0.087 174.616 174.990 -0.478 0.000 1.272 17 C CA -0.766 57.907 59.018 -0.574 0.000 1.650 17 C CB 1.063 28.184 27.740 -1.032 0.000 2.257 17 C HN 0.698 nan 8.230 nan 0.000 0.505 18 K N 2.225 122.523 120.400 -0.171 0.000 2.376 18 K HA 0.822 5.142 4.320 -0.000 0.000 0.257 18 K C -0.665 175.970 176.600 0.058 0.000 0.939 18 K CA 0.053 56.286 56.287 -0.090 0.000 0.809 18 K CB 1.643 34.136 32.500 -0.012 0.000 1.121 18 K HN 0.801 nan 8.250 nan 0.000 0.425 19 A N 1.384 124.199 122.820 -0.008 0.000 2.515 19 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 19 A C -0.453 177.171 177.584 0.068 0.000 1.059 19 A CA -0.136 52.008 52.037 0.179 0.000 0.698 19 A CB 1.789 20.866 19.000 0.127 0.000 1.289 19 A HN 0.755 nan 8.150 nan 0.000 0.404 20 G N -0.492 108.466 108.800 0.263 0.000 2.393 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.264 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.264 20 G C -1.765 173.144 174.900 0.015 0.000 1.221 20 G CA -0.578 44.593 45.100 0.119 0.000 0.912 20 G HN 0.688 nan 8.290 nan 0.000 0.483 21 F N 1.498 121.682 119.950 0.391 0.000 2.469 21 F HA 0.700 5.227 4.527 -0.000 0.000 0.332 21 F C 0.915 176.817 175.800 0.170 0.000 1.103 21 F CA -0.283 57.838 58.000 0.202 0.000 0.979 21 F CB 2.138 41.207 39.000 0.114 0.000 1.137 21 F HN 0.647 nan 8.300 nan 0.000 0.463 22 A N 1.951 124.892 122.820 0.201 0.000 2.520 22 A HA 0.443 4.763 4.320 -0.000 0.000 0.245 22 A C 1.196 178.851 177.584 0.118 0.000 1.072 22 A CA 0.883 52.955 52.037 0.059 0.000 0.761 22 A CB -0.715 18.319 19.000 0.055 0.000 1.004 22 A HN 1.545 nan 8.150 nan 0.000 0.499 23 G N 2.277 111.120 108.800 0.073 0.000 2.284 23 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.216 23 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.216 23 G C -0.000 174.975 174.900 0.127 0.000 1.009 23 G CA 0.224 45.376 45.100 0.085 0.000 0.625 23 G HN 0.776 nan 8.290 nan 0.000 0.501 24 D N 1.284 121.816 120.400 0.219 0.000 2.357 24 D HA 0.423 5.063 4.640 -0.000 0.000 0.242 24 D C 1.170 177.637 176.300 0.280 0.000 1.153 24 D CA 0.348 54.493 54.000 0.242 0.000 0.918 24 D CB 0.769 41.759 40.800 0.317 0.000 1.181 24 D HN 0.366 nan 8.370 nan 0.000 0.435 25 D N -0.987 119.524 120.400 0.185 0.000 2.349 25 D HA 0.213 4.853 4.640 -0.000 0.000 0.214 25 D C -0.295 176.091 176.300 0.142 0.000 1.063 25 D CA -0.313 53.789 54.000 0.170 0.000 0.847 25 D CB 0.221 41.075 40.800 0.090 0.000 0.933 25 D HN 0.269 nan 8.370 nan 0.000 0.513 26 A N 0.728 123.575 122.820 0.044 0.000 2.589 26 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 26 A C -2.960 174.151 177.584 -0.787 0.000 1.062 26 A CA -1.298 50.550 52.037 -0.315 0.000 0.686 26 A CB 1.501 20.335 19.000 -0.278 0.000 1.282 26 A HN -0.073 nan 8.150 nan 0.000 0.404 27 P HA 0.233 nan 4.420 nan 0.000 0.272 27 P C 0.009 176.940 177.300 -0.616 0.000 1.223 27 P CA -0.086 62.148 63.100 -1.442 0.000 0.784 27 P CB 0.791 31.574 31.700 -1.528 0.000 0.923 28 R N 0.856 121.158 120.500 -0.331 0.000 2.254 28 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 28 R C 0.503 176.740 176.300 -0.106 0.000 0.957 28 R CA 0.339 56.356 56.100 -0.137 0.000 1.024 28 R CB 0.404 30.720 30.300 0.027 0.000 0.952 28 R HN 0.526 nan 8.270 nan 0.000 0.484 29 A N 0.913 123.665 122.820 -0.113 0.000 2.381 29 A HA 0.571 4.891 4.320 -0.000 0.000 0.299 29 A C -1.034 176.578 177.584 0.047 0.000 1.049 29 A CA -0.490 51.562 52.037 0.025 0.000 0.715 29 A CB 1.938 21.004 19.000 0.111 0.000 1.222 29 A HN -0.040 nan 8.150 nan 0.000 0.428 30 V N 3.458 123.436 119.914 0.107 0.000 2.524 30 V HA 0.714 4.834 4.120 -0.000 0.000 0.297 30 V C -1.058 175.141 176.094 0.176 0.000 1.035 30 V CA -0.346 61.981 62.300 0.045 0.000 0.867 30 V CB 0.717 32.542 31.823 0.003 0.000 1.004 30 V HN 0.991 nan 8.190 nan 0.000 0.426 31 F N 3.834 123.787 119.950 0.007 0.000 2.645 31 F HA 0.914 5.441 4.527 -0.001 0.000 0.310 31 F C -3.225 172.568 175.800 -0.012 0.000 1.102 31 F CA -3.195 54.809 58.000 0.006 0.000 0.952 31 F CB 1.455 40.473 39.000 0.029 0.000 1.326 31 F HN 0.221 nan 8.300 nan 0.000 0.456 32 P HA 0.171 nan 4.420 nan 0.000 0.271 32 P C -0.520 176.774 177.300 -0.009 0.000 1.216 32 P CA -0.181 62.925 63.100 0.010 0.000 0.771 32 P CB 0.999 32.721 31.700 0.036 0.000 0.864 33 S N 3.227 118.874 115.700 -0.088 0.000 4.183 33 S HA 0.249 4.719 4.470 -0.000 0.000 0.195 33 S C 0.400 174.926 174.600 -0.125 0.000 1.421 33 S CA -0.035 58.100 58.200 -0.107 0.000 0.920 33 S CB -1.216 61.910 63.200 -0.123 0.000 1.525 33 S HN 0.321 nan 8.310 nan 0.000 0.447 34 I N 1.208 121.692 120.570 -0.143 0.000 2.582 34 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 34 I C -0.739 175.255 176.117 -0.205 0.000 1.066 34 I CA -0.903 60.224 61.300 -0.288 0.000 1.053 34 I CB 2.238 40.048 38.000 -0.316 0.000 1.241 34 I HN 0.006 nan 8.210 nan 0.000 0.421 35 V N 4.302 124.080 119.914 -0.226 0.000 2.444 35 V HA 0.688 4.808 4.120 -0.000 0.000 0.294 35 V C 0.314 176.342 176.094 -0.111 0.000 1.022 35 V CA -0.485 61.733 62.300 -0.135 0.000 0.850 35 V CB 1.591 33.349 31.823 -0.108 0.000 0.992 35 V HN 0.891 nan 8.190 nan 0.000 0.426 36 G N 3.662 112.441 108.800 -0.035 0.000 2.420 36 G HA2 0.777 4.737 3.960 -0.000 0.000 0.331 36 G HA3 0.777 4.737 3.960 -0.000 0.000 0.331 36 G C -0.957 173.985 174.900 0.070 0.000 1.168 36 G CA -0.731 44.378 45.100 0.014 0.000 0.936 36 G HN 0.644 nan 8.290 nan 0.000 0.479 37 R N 1.858 122.392 120.500 0.055 0.000 2.584 37 R HA 0.436 4.776 4.340 -0.000 0.000 0.276 37 R C -2.866 173.469 176.300 0.058 0.000 1.046 37 R CA -1.635 54.495 56.100 0.050 0.000 0.906 37 R CB 2.569 32.876 30.300 0.012 0.000 1.215 37 R HN 0.283 nan 8.270 nan 0.000 0.449 38 P HA -0.061 nan 4.420 nan 0.000 0.263 38 P C -0.557 176.763 177.300 0.033 0.000 1.175 38 P CA 0.462 63.596 63.100 0.057 0.000 0.761 38 P CB 0.475 32.204 31.700 0.049 0.000 0.794 52 S N -0.768 114.737 115.700 -0.325 0.000 2.543 52 S HA 0.588 5.058 4.470 -0.000 0.000 0.273 52 S C -2.248 172.088 174.600 -0.439 0.000 1.152 52 S CA -0.516 57.531 58.200 -0.255 0.000 0.910 52 S CB 1.009 64.129 63.200 -0.133 0.000 1.105 52 S HN 0.190 nan 8.310 nan 0.000 0.465 53 Y N 1.514 121.789 120.300 -0.041 0.000 2.485 53 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 53 Y C -0.149 175.684 175.900 -0.113 0.000 0.998 53 Y CA -0.878 57.190 58.100 -0.055 0.000 1.059 53 Y CB 1.858 40.289 38.460 -0.049 0.000 1.234 53 Y HN 0.373 nan 8.280 nan 0.000 0.461 54 V N 1.881 121.773 119.914 -0.037 0.000 2.656 54 V HA 0.801 4.920 4.120 -0.000 0.000 0.307 54 V C 0.405 176.273 176.094 -0.375 0.000 1.051 54 V CA -0.193 61.939 62.300 -0.280 0.000 0.893 54 V CB 0.964 32.473 31.823 -0.524 0.000 0.999 54 V HN 1.116 nan 8.190 nan 0.000 0.426 55 G N 3.842 112.527 108.800 -0.192 0.000 2.514 55 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 55 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 55 G C 0.537 175.433 174.900 -0.006 0.000 1.150 55 G CA 0.565 45.647 45.100 -0.030 0.000 0.959 55 G HN 0.593 nan 8.290 nan 0.000 0.556 56 D N 0.634 121.051 120.400 0.029 0.000 2.117 56 D HA -0.050 4.589 4.640 -0.000 0.000 0.197 56 D C 2.237 178.533 176.300 -0.008 0.000 0.987 56 D CA 1.478 55.495 54.000 0.027 0.000 0.829 56 D CB -0.220 40.609 40.800 0.048 0.000 0.961 56 D HN 0.604 nan 8.370 nan 0.000 0.460 57 E N 0.486 120.683 120.200 -0.005 0.000 2.097 57 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 57 E C 2.064 178.601 176.600 -0.104 0.000 1.000 57 E CA 0.971 57.353 56.400 -0.030 0.000 0.804 57 E CB 0.003 29.741 29.700 0.064 0.000 0.740 57 E HN 0.162 nan 8.360 nan 0.000 0.454 58 A N 0.885 123.672 122.820 -0.055 0.000 1.902 58 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 58 A C 2.071 179.598 177.584 -0.095 0.000 1.181 58 A CA 1.831 53.827 52.037 -0.069 0.000 0.623 58 A CB -0.486 18.491 19.000 -0.037 0.000 0.818 58 A HN 0.180 nan 8.150 nan 0.000 0.443 59 Q N 0.908 120.666 119.800 -0.070 0.000 2.046 59 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 59 Q C 2.158 178.126 176.000 -0.053 0.000 0.975 59 Q CA 2.722 58.495 55.803 -0.051 0.000 0.836 59 Q CB -0.517 28.207 28.738 -0.023 0.000 0.896 59 Q HN 0.686 nan 8.270 nan 0.000 0.428 60 S N -0.481 115.182 115.700 -0.061 0.000 2.423 60 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 60 S C 1.352 175.895 174.600 -0.094 0.000 1.014 60 S CA 1.036 59.199 58.200 -0.062 0.000 0.965 60 S CB -0.154 63.013 63.200 -0.054 0.000 0.785 60 S HN 0.374 nan 8.310 nan 0.000 0.495 61 K N 1.219 121.528 120.400 -0.151 0.000 2.437 61 K HA 0.206 4.526 4.320 -0.000 0.000 0.205 61 K C 1.774 178.284 176.600 -0.149 0.000 1.026 61 K CA -0.192 55.975 56.287 -0.201 0.000 1.153 61 K CB 0.177 32.432 32.500 -0.408 0.000 0.863 61 K HN 0.534 nan 8.250 nan 0.000 0.502 62 R N -0.013 120.430 120.500 -0.094 0.000 2.241 62 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 62 R C 1.695 177.973 176.300 -0.038 0.000 1.101 62 R CA 1.458 57.523 56.100 -0.058 0.000 0.995 62 R CB -0.546 29.733 30.300 -0.034 0.000 0.870 62 R HN 0.107 nan 8.270 nan 0.000 0.463 63 G N 2.451 111.227 108.800 -0.041 0.000 2.432 63 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 63 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 63 G C 1.503 176.391 174.900 -0.020 0.000 1.135 63 G CA 0.942 46.027 45.100 -0.025 0.000 0.767 63 G HN 0.558 nan 8.290 nan 0.000 0.550 64 I N -2.240 118.312 120.570 -0.030 0.000 3.956 64 I HA 0.491 4.661 4.170 -0.000 0.000 0.333 64 I C 0.062 176.181 176.117 0.004 0.000 1.302 64 I CA -0.322 60.971 61.300 -0.012 0.000 1.122 64 I CB 0.180 38.173 38.000 -0.013 0.000 1.013 64 I HN -0.126 nan 8.210 nan 0.000 0.405 65 L N 0.423 121.643 121.223 -0.004 0.000 2.303 65 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 65 L C -0.250 176.625 176.870 0.010 0.000 1.011 65 L CA -0.709 54.140 54.840 0.015 0.000 0.818 65 L CB 2.108 44.174 42.059 0.012 0.000 1.326 65 L HN -0.075 nan 8.230 nan 0.000 0.435 66 T N 2.568 117.131 114.554 0.015 0.000 2.749 66 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 66 T C -0.238 174.456 174.700 -0.011 0.000 0.970 66 T CA -0.390 61.716 62.100 0.009 0.000 0.980 66 T CB 0.609 69.485 68.868 0.014 0.000 0.924 66 T HN 0.221 nan 8.240 nan 0.000 0.456 67 L N 3.810 125.020 121.223 -0.021 0.000 2.325 67 L HA 0.602 4.942 4.340 -0.000 0.000 0.279 67 L C 0.352 177.161 176.870 -0.101 0.000 1.054 67 L CA -0.950 53.828 54.840 -0.104 0.000 0.804 67 L CB 0.892 42.861 42.059 -0.150 0.000 1.200 67 L HN 0.291 nan 8.230 nan 0.000 0.436 68 K N 2.299 122.570 120.400 -0.214 0.000 2.385 68 K HA 0.491 4.811 4.320 -0.000 0.000 0.248 68 K C -1.503 174.891 176.600 -0.344 0.000 0.955 68 K CA -0.730 55.482 56.287 -0.125 0.000 0.816 68 K CB 2.400 34.868 32.500 -0.055 0.000 1.250 68 K HN 0.251 nan 8.250 nan 0.000 0.434 69 Y N 1.020 121.272 120.300 -0.081 0.000 2.464 69 Y HA 0.262 4.812 4.550 -0.000 0.000 0.326 69 Y C -1.678 174.141 175.900 -0.136 0.000 0.969 69 Y CA -2.398 55.639 58.100 -0.106 0.000 1.270 69 Y CB 1.045 39.441 38.460 -0.108 0.000 1.103 69 Y HN 0.409 nan 8.280 nan 0.000 0.491 70 P HA -0.007 nan 4.420 nan 0.000 0.226 70 P C -0.154 177.029 177.300 -0.196 0.000 1.153 70 P CA 1.211 64.218 63.100 -0.155 0.000 0.777 70 P CB 0.605 32.172 31.700 -0.223 0.000 0.794 71 I N 0.316 120.797 120.570 -0.148 0.000 2.355 71 I HA 0.218 4.387 4.170 -0.000 0.000 0.288 71 I C 0.074 176.115 176.117 -0.126 0.000 0.999 71 I CA -0.539 60.669 61.300 -0.154 0.000 1.163 71 I CB 1.549 39.459 38.000 -0.149 0.000 1.316 71 I HN -0.240 nan 8.210 nan 0.000 0.454 72 E N 5.744 125.863 120.200 -0.134 0.000 2.165 72 E HA 0.334 4.683 4.350 -0.000 0.000 0.266 72 E C -0.594 175.925 176.600 -0.136 0.000 0.889 72 E CA -0.734 55.540 56.400 -0.210 0.000 0.756 72 E CB 0.877 30.475 29.700 -0.169 0.000 1.131 72 E HN 0.529 nan 8.360 nan 0.000 0.411 73 H N 2.057 121.097 119.070 -0.049 0.000 2.690 73 H HA -0.251 4.304 4.556 -0.000 0.000 0.309 73 H C 1.062 176.390 175.328 0.001 0.000 1.138 73 H CA 1.115 57.138 56.048 -0.041 0.000 1.142 73 H CB -1.390 28.342 29.762 -0.051 0.000 1.410 73 H HN 1.099 nan 8.280 nan 0.000 0.409 74 G N -0.877 107.954 108.800 0.053 0.000 2.241 74 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 74 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 74 G C 0.187 175.107 174.900 0.034 0.000 0.998 74 G CA 0.216 45.354 45.100 0.063 0.000 0.621 74 G HN 0.399 nan 8.290 nan 0.000 0.519 75 I N 1.973 122.557 120.570 0.024 0.000 2.359 75 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 75 I C 0.971 177.028 176.117 -0.101 0.000 0.987 75 I CA -1.184 60.117 61.300 0.001 0.000 1.225 75 I CB 1.383 39.411 38.000 0.047 0.000 1.366 75 I HN -0.098 nan 8.210 nan 0.000 0.466 76 V N 6.277 126.074 119.914 -0.196 0.000 2.529 76 V HA 0.076 4.196 4.120 -0.000 0.000 0.292 76 V C 1.398 177.210 176.094 -0.470 0.000 1.028 76 V CA 0.394 62.417 62.300 -0.462 0.000 1.074 76 V CB 0.574 31.873 31.823 -0.873 0.000 0.958 76 V HN 0.997 nan 8.190 nan 0.000 0.481 77 T N -0.214 114.099 114.554 -0.402 0.000 2.975 77 T HA 0.170 4.519 4.350 -0.000 0.000 0.257 77 T C 0.479 175.027 174.700 -0.254 0.000 1.003 77 T CA -0.084 61.866 62.100 -0.249 0.000 0.932 77 T CB 0.040 68.843 68.868 -0.109 0.000 1.087 77 T HN 0.506 nan 8.240 nan 0.000 0.512 78 N N -0.246 118.230 118.700 -0.374 0.000 2.577 78 N HA 0.281 5.021 4.740 -0.000 0.000 0.275 78 N C -0.691 174.678 175.510 -0.234 0.000 1.091 78 N CA -0.927 52.003 53.050 -0.201 0.000 0.843 78 N CB 0.759 39.180 38.487 -0.110 0.000 1.295 78 N HN 0.240 nan 8.380 nan 0.000 0.530 79 W N 1.606 122.916 121.300 0.016 0.000 2.476 79 W HA 0.077 4.737 4.660 0.000 0.000 0.281 79 W C 1.463 178.007 176.519 0.041 0.000 1.230 79 W CA 0.091 57.456 57.345 0.034 0.000 1.287 79 W CB 0.346 29.851 29.460 0.075 0.000 1.108 79 W HN 0.457 nan 8.180 nan 0.000 0.567 80 D N 0.549 121.086 120.400 0.228 0.000 2.104 80 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 80 D C 1.411 177.762 176.300 0.084 0.000 0.994 80 D CA 1.736 55.821 54.000 0.142 0.000 0.830 80 D CB -0.536 40.319 40.800 0.092 0.000 0.959 80 D HN 0.120 nan 8.370 nan 0.000 0.452 81 D N -0.358 120.052 120.400 0.017 0.000 2.183 81 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 81 D C 1.947 178.192 176.300 -0.092 0.000 0.969 81 D CA 0.341 54.318 54.000 -0.039 0.000 0.842 81 D CB -0.224 40.531 40.800 -0.075 0.000 0.957 81 D HN 0.083 nan 8.370 nan 0.000 0.484 82 M N 0.827 120.330 119.600 -0.161 0.000 2.159 82 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 82 M C 1.783 177.920 176.300 -0.271 0.000 1.063 82 M CA 1.442 56.516 55.300 -0.377 0.000 1.110 82 M CB -0.158 32.120 32.600 -0.537 0.000 1.374 82 M HN -0.077 nan 8.290 nan 0.000 0.411 83 E N -0.256 120.022 120.200 0.129 0.000 2.110 83 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 83 E C 1.840 178.696 176.600 0.426 0.000 0.988 83 E CA 1.268 57.950 56.400 0.471 0.000 0.804 83 E CB 0.010 29.972 29.700 0.436 0.000 0.745 83 E HN 0.559 nan 8.360 nan 0.000 0.458 84 K N 0.245 120.771 120.400 0.211 0.000 2.057 84 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 84 K C 2.254 178.974 176.600 0.199 0.000 1.049 84 K CA 1.259 57.654 56.287 0.180 0.000 0.931 84 K CB -0.136 32.399 32.500 0.060 0.000 0.714 84 K HN 0.213 nan 8.250 nan 0.000 0.440 85 I N -0.268 120.344 120.570 0.070 0.000 2.226 85 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 85 I C 2.113 178.322 176.117 0.154 0.000 1.100 85 I CA 1.004 62.337 61.300 0.055 0.000 1.374 85 I CB -0.239 37.693 38.000 -0.112 0.000 1.057 85 I HN 0.315 nan 8.210 nan 0.000 0.413 86 W N 0.562 121.907 121.300 0.074 0.000 2.381 86 W HA -0.196 4.464 4.660 -0.000 0.000 0.301 86 W C 2.700 179.092 176.519 -0.212 0.000 1.205 86 W CA 1.566 58.783 57.345 -0.213 0.000 1.285 86 W CB -1.308 28.044 29.460 -0.180 0.000 1.133 86 W HN 0.321 nan 8.180 nan 0.000 0.521 87 H N -1.389 117.936 119.070 0.424 0.000 2.352 87 H HA -0.238 4.318 4.556 -0.000 0.000 0.299 87 H C 2.256 177.823 175.328 0.398 0.000 1.097 87 H CA 2.682 59.072 56.048 0.570 0.000 1.311 87 H CB -0.480 29.595 29.762 0.522 0.000 1.377 87 H HN 0.139 nan 8.280 nan 0.000 0.504 88 H N -0.866 118.343 119.070 0.232 0.000 2.353 88 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 88 H C 2.033 177.297 175.328 -0.106 0.000 1.090 88 H CA 2.237 58.312 56.048 0.043 0.000 1.327 88 H CB -0.195 29.550 29.762 -0.028 0.000 1.383 88 H HN 0.362 nan 8.280 nan 0.000 0.508 89 T N 0.217 114.743 114.554 -0.047 0.000 2.708 89 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 89 T C 1.537 176.073 174.700 -0.272 0.000 1.037 89 T CA 1.629 63.625 62.100 -0.173 0.000 1.146 89 T CB -0.406 68.364 68.868 -0.164 0.000 0.865 89 T HN 0.198 nan 8.240 nan 0.000 0.435 90 F N 0.015 119.888 119.950 -0.130 0.000 2.098 90 F HA 0.109 4.636 4.527 -0.000 0.000 0.294 90 F C 2.185 177.774 175.800 -0.352 0.000 1.107 90 F CA 0.471 58.288 58.000 -0.305 0.000 1.234 90 F CB -1.118 37.611 39.000 -0.452 0.000 1.002 90 F HN 0.168 nan 8.300 nan 0.000 0.472 91 Y N -0.268 119.987 120.300 -0.075 0.000 2.269 91 Y HA -0.041 4.508 4.550 -0.000 0.000 0.294 91 Y C 1.992 177.802 175.900 -0.150 0.000 1.120 91 Y CA 1.439 59.460 58.100 -0.132 0.000 1.159 91 Y CB -0.702 37.600 38.460 -0.264 0.000 1.024 91 Y HN 0.060 nan 8.280 nan 0.000 0.532 92 N N -1.219 117.406 118.700 -0.124 0.000 2.432 92 N HA -0.058 4.682 4.740 -0.000 0.000 0.174 92 N C 1.464 176.805 175.510 -0.282 0.000 1.037 92 N CA 0.554 53.459 53.050 -0.242 0.000 0.892 92 N CB 0.265 38.482 38.487 -0.450 0.000 1.049 92 N HN 0.157 nan 8.380 nan 0.000 0.442 93 E N 0.685 120.680 120.200 -0.342 0.000 2.079 93 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 93 E C 1.781 178.315 176.600 -0.110 0.000 0.961 93 E CA 0.554 56.803 56.400 -0.252 0.000 0.823 93 E CB 0.150 29.666 29.700 -0.307 0.000 0.789 93 E HN 0.297 nan 8.360 nan 0.000 0.459 94 L N 0.295 121.458 121.223 -0.100 0.000 2.375 94 L HA 0.139 4.479 4.340 -0.000 0.000 0.215 94 L C 0.126 177.010 176.870 0.023 0.000 1.108 94 L CA 0.024 54.839 54.840 -0.042 0.000 0.830 94 L CB 0.109 42.071 42.059 -0.160 0.000 0.959 94 L HN -0.014 nan 8.230 nan 0.000 0.457 95 R N 0.591 121.074 120.500 -0.029 0.000 3.261 95 R HA -0.115 4.225 4.340 -0.000 0.000 0.257 95 R C -0.651 175.643 176.300 -0.010 0.000 1.014 95 R CA 0.704 56.797 56.100 -0.011 0.000 0.681 95 R CB -2.499 27.812 30.300 0.018 0.000 1.155 95 R HN 0.328 nan 8.270 nan 0.000 0.424 96 V N -3.771 116.089 119.914 -0.091 0.000 3.141 96 V HA 0.973 5.092 4.120 -0.000 0.000 0.312 96 V C 0.004 175.948 176.094 -0.251 0.000 1.157 96 V CA -0.704 61.538 62.300 -0.097 0.000 1.041 96 V CB 2.639 34.374 31.823 -0.147 0.000 1.071 96 V HN 0.329 nan 8.190 nan 0.000 0.441 97 A N 2.484 125.226 122.820 -0.128 0.000 2.249 97 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 97 A C -1.400 176.071 177.584 -0.188 0.000 1.290 97 A CA -1.665 50.251 52.037 -0.202 0.000 0.893 97 A CB 0.817 19.778 19.000 -0.065 0.000 1.165 97 A HN 0.785 nan 8.150 nan 0.000 0.530 98 P HA -0.211 nan 4.420 nan 0.000 0.218 98 P C 1.017 178.148 177.300 -0.281 0.000 1.148 98 P CA 1.328 64.075 63.100 -0.588 0.000 0.822 98 P CB 0.178 31.305 31.700 -0.954 0.000 0.784 99 E N 0.820 120.925 120.200 -0.159 0.000 2.472 99 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 99 E C 1.087 177.611 176.600 -0.126 0.000 1.046 99 E CA 0.941 57.280 56.400 -0.101 0.000 0.871 99 E CB -0.592 29.084 29.700 -0.040 0.000 0.806 99 E HN 0.400 nan 8.360 nan 0.000 0.533 100 E N -0.092 120.012 120.200 -0.161 0.000 2.476 100 E HA 0.088 4.438 4.350 -0.000 0.000 0.199 100 E C -0.095 176.179 176.600 -0.544 0.000 1.021 100 E CA 0.100 56.306 56.400 -0.323 0.000 0.907 100 E CB 0.322 29.801 29.700 -0.368 0.000 0.974 100 E HN 0.337 nan 8.360 nan 0.000 0.489 101 H N 0.097 119.055 119.070 -0.186 0.000 2.771 101 H HA 0.281 4.836 4.556 -0.000 0.000 0.361 101 H C -2.606 172.552 175.328 -0.284 0.000 1.108 101 H CA -2.327 53.601 56.048 -0.200 0.000 1.201 101 H CB 1.784 31.456 29.762 -0.151 0.000 1.681 101 H HN -0.091 nan 8.280 nan 0.000 0.534 102 P HA 0.058 nan 4.420 nan 0.000 0.271 102 P C -0.540 176.587 177.300 -0.288 0.000 1.218 102 P CA -0.312 62.459 63.100 -0.549 0.000 0.780 102 P CB 0.878 31.791 31.700 -1.312 0.000 0.901 103 V N 3.879 123.727 119.914 -0.111 0.000 2.482 103 V HA 0.214 4.333 4.120 -0.000 0.000 0.295 103 V C -0.295 175.987 176.094 0.313 0.000 1.026 103 V CA -0.708 61.637 62.300 0.075 0.000 0.856 103 V CB 1.840 33.630 31.823 -0.055 0.000 1.001 103 V HN 0.470 nan 8.190 nan 0.000 0.424 104 L N 6.764 128.188 121.223 0.336 0.000 2.265 104 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 104 L C -0.749 176.186 176.870 0.109 0.000 1.058 104 L CA 0.240 55.232 54.840 0.253 0.000 0.809 104 L CB 0.993 43.118 42.059 0.111 0.000 1.179 104 L HN 0.575 nan 8.230 nan 0.000 0.429 105 L N 3.858 125.147 121.223 0.110 0.000 2.334 105 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 105 L C 0.494 177.418 176.870 0.089 0.000 1.018 105 L CA -0.620 54.274 54.840 0.091 0.000 0.811 105 L CB 2.158 44.265 42.059 0.079 0.000 1.271 105 L HN 0.648 nan 8.230 nan 0.000 0.443 106 T N -1.658 112.955 114.554 0.098 0.000 2.918 106 T HA 0.673 5.022 4.350 -0.000 0.000 0.286 106 T C -0.729 174.021 174.700 0.084 0.000 1.026 106 T CA -0.722 61.418 62.100 0.066 0.000 1.031 106 T CB 2.021 70.915 68.868 0.043 0.000 1.046 106 T HN 0.761 nan 8.240 nan 0.000 0.479 107 E N 1.026 121.255 120.200 0.049 0.000 2.393 107 E HA 0.664 5.014 4.350 -0.000 0.000 0.273 107 E C -0.710 175.892 176.600 0.004 0.000 0.918 107 E CA -1.606 54.826 56.400 0.052 0.000 0.773 107 E CB 1.761 31.504 29.700 0.072 0.000 1.275 107 E HN 0.874 nan 8.360 nan 0.000 0.451 108 A N 2.061 124.883 122.820 0.003 0.000 2.425 108 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 108 A C -2.206 175.299 177.584 -0.132 0.000 1.077 108 A CA -1.076 50.925 52.037 -0.060 0.000 0.781 108 A CB -0.512 18.490 19.000 0.003 0.000 1.020 108 A HN 0.493 nan 8.150 nan 0.000 0.494 109 P HA 0.206 nan 4.420 nan 0.000 0.266 109 P C 0.086 177.279 177.300 -0.178 0.000 1.195 109 P CA 0.237 63.161 63.100 -0.294 0.000 0.768 109 P CB 0.146 31.536 31.700 -0.517 0.000 0.838 110 L N -1.554 119.627 121.223 -0.070 0.000 3.839 110 L HA -0.281 4.059 4.340 -0.000 0.000 0.416 110 L C 0.501 177.391 176.870 0.033 0.000 1.195 110 L CA -0.031 54.808 54.840 -0.002 0.000 0.946 110 L CB -1.982 40.086 42.059 0.014 0.000 1.891 110 L HN 0.502 nan 8.230 nan 0.000 0.963 111 N N 1.705 120.427 118.700 0.037 0.000 2.411 111 N HA 0.183 4.923 4.740 -0.000 0.000 0.261 111 N C -2.013 173.560 175.510 0.104 0.000 1.248 111 N CA -0.873 52.225 53.050 0.080 0.000 0.885 111 N CB 0.615 39.156 38.487 0.091 0.000 1.062 111 N HN 0.002 nan 8.380 nan 0.000 0.471 112 P HA -0.009 nan 4.420 nan 0.000 0.266 112 P C 0.648 178.035 177.300 0.144 0.000 1.195 112 P CA -0.047 63.123 63.100 0.117 0.000 0.768 112 P CB 0.578 32.353 31.700 0.126 0.000 0.838 113 K N 2.412 122.882 120.400 0.117 0.000 2.059 113 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 113 K C 1.816 178.549 176.600 0.222 0.000 1.050 113 K CA 2.073 58.451 56.287 0.152 0.000 0.927 113 K CB -0.518 31.978 32.500 -0.007 0.000 0.714 113 K HN 0.531 nan 8.250 nan 0.000 0.447 114 A N 1.229 124.142 122.820 0.155 0.000 1.972 114 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 114 A C 1.692 179.361 177.584 0.141 0.000 1.169 114 A CA 1.526 53.645 52.037 0.136 0.000 0.635 114 A CB -0.502 18.560 19.000 0.103 0.000 0.810 114 A HN 0.407 nan 8.150 nan 0.000 0.446 115 N N -0.607 118.226 118.700 0.223 0.000 2.142 115 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 115 N C 1.928 177.612 175.510 0.290 0.000 1.023 115 N CA 1.084 54.346 53.050 0.353 0.000 0.852 115 N CB -0.166 38.577 38.487 0.426 0.000 0.998 115 N HN 0.496 nan 8.380 nan 0.000 0.424 116 R N 1.401 122.038 120.500 0.228 0.000 2.091 116 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 116 R C 1.870 178.227 176.300 0.096 0.000 1.136 116 R CA 1.132 57.333 56.100 0.168 0.000 0.959 116 R CB -0.300 30.090 30.300 0.150 0.000 0.856 116 R HN 0.409 nan 8.270 nan 0.000 0.437 117 E N 0.711 120.960 120.200 0.082 0.000 2.077 117 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 117 E C 1.963 178.570 176.600 0.013 0.000 0.989 117 E CA 1.060 57.484 56.400 0.040 0.000 0.800 117 E CB 0.006 29.752 29.700 0.077 0.000 0.746 117 E HN 0.080 nan 8.360 nan 0.000 0.452 118 K N 1.196 121.543 120.400 -0.089 0.000 2.062 118 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 118 K C 2.033 178.547 176.600 -0.143 0.000 1.051 118 K CA 1.005 57.117 56.287 -0.292 0.000 0.941 118 K CB -0.210 31.780 32.500 -0.851 0.000 0.719 118 K HN 0.013 nan 8.250 nan 0.000 0.440 119 M N 0.169 119.805 119.600 0.060 0.000 2.089 119 M HA -0.260 4.220 4.480 -0.000 0.000 0.257 119 M C 1.532 177.881 176.300 0.081 0.000 1.071 119 M CA 2.282 57.755 55.300 0.289 0.000 1.096 119 M CB -0.344 32.472 32.600 0.362 0.000 1.330 119 M HN 0.229 nan 8.290 nan 0.000 0.403 120 T N -0.373 114.214 114.554 0.055 0.000 2.777 120 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 120 T C 1.626 176.339 174.700 0.022 0.000 1.040 120 T CA 1.602 63.724 62.100 0.036 0.000 1.141 120 T CB -0.298 68.644 68.868 0.123 0.000 0.868 120 T HN 0.531 nan 8.240 nan 0.000 0.444 121 Q N 0.225 120.076 119.800 0.084 0.000 2.096 121 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 121 Q C 2.274 178.298 176.000 0.040 0.000 0.982 121 Q CA 1.380 57.248 55.803 0.109 0.000 0.850 121 Q CB -0.259 28.549 28.738 0.117 0.000 0.901 121 Q HN 0.533 nan 8.270 nan 0.000 0.422 122 I N 0.028 120.635 120.570 0.061 0.000 2.315 122 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 122 I C 2.327 178.517 176.117 0.122 0.000 1.117 122 I CA 0.560 61.938 61.300 0.131 0.000 1.404 122 I CB -0.169 38.030 38.000 0.332 0.000 1.071 122 I HN 0.323 nan 8.210 nan 0.000 0.419 123 M N -0.199 119.379 119.600 -0.037 0.000 2.086 123 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 123 M C 2.324 178.489 176.300 -0.225 0.000 1.067 123 M CA 2.090 57.292 55.300 -0.163 0.000 1.116 123 M CB -1.043 31.272 32.600 -0.476 0.000 1.348 123 M HN 0.143 nan 8.290 nan 0.000 0.407 124 F N 0.279 120.093 119.950 -0.226 0.000 2.219 124 F HA -0.043 4.484 4.527 -0.000 0.000 0.294 124 F C 2.406 178.102 175.800 -0.173 0.000 1.086 124 F CA 0.999 58.807 58.000 -0.320 0.000 1.330 124 F CB -0.503 37.980 39.000 -0.862 0.000 1.047 124 F HN 0.251 nan 8.300 nan 0.000 0.495 125 E N -1.098 119.132 120.200 0.050 0.000 2.250 125 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 125 E C 1.788 178.387 176.600 -0.002 0.000 0.986 125 E CA 1.264 57.707 56.400 0.071 0.000 0.849 125 E CB 0.008 29.775 29.700 0.112 0.000 0.797 125 E HN 0.263 nan 8.360 nan 0.000 0.482 126 T N -0.198 114.312 114.554 -0.073 0.000 3.021 126 T HA 0.058 4.408 4.350 -0.000 0.000 0.245 126 T C 1.005 175.471 174.700 -0.389 0.000 1.028 126 T CA 0.497 62.430 62.100 -0.280 0.000 1.139 126 T CB 0.042 68.638 68.868 -0.452 0.000 0.884 126 T HN 0.037 nan 8.240 nan 0.000 0.457 127 F N 1.157 121.126 119.950 0.033 0.000 2.704 127 F HA 0.360 4.887 4.527 -0.000 0.000 0.304 127 F C 0.604 176.355 175.800 -0.081 0.000 1.094 127 F CA -0.800 57.191 58.000 -0.015 0.000 1.275 127 F CB -0.672 38.280 39.000 -0.080 0.000 1.073 127 F HN 0.024 nan 8.300 nan 0.000 0.586 128 N N 0.276 119.023 118.700 0.079 0.000 2.740 128 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 128 N C -0.153 175.370 175.510 0.021 0.000 1.062 128 N CA 0.747 53.837 53.050 0.067 0.000 0.704 128 N CB -1.546 36.974 38.487 0.055 0.000 0.968 128 N HN 0.336 nan 8.380 nan 0.000 0.547 129 T N -2.313 112.199 114.554 -0.070 0.000 2.928 129 T HA 0.193 4.543 4.350 -0.000 0.000 0.305 129 T C -0.949 173.744 174.700 -0.011 0.000 1.035 129 T CA -1.236 60.761 62.100 -0.172 0.000 1.145 129 T CB 1.424 70.062 68.868 -0.382 0.000 0.963 129 T HN -0.044 nan 8.240 nan 0.000 0.545 130 P HA 0.172 nan 4.420 nan 0.000 0.225 130 P C 0.224 177.592 177.300 0.114 0.000 1.156 130 P CA 0.585 63.707 63.100 0.037 0.000 0.787 130 P CB 0.141 31.798 31.700 -0.072 0.000 0.802 131 A N -0.669 122.151 122.820 -0.000 0.000 2.612 131 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 131 A C -0.973 176.590 177.584 -0.034 0.000 1.075 131 A CA -0.564 51.505 52.037 0.053 0.000 0.680 131 A CB 1.297 20.176 19.000 -0.203 0.000 1.279 131 A HN 0.094 nan 8.150 nan 0.000 0.411 132 M N -0.062 119.685 119.600 0.245 0.000 2.682 132 M HA 0.860 5.340 4.480 -0.000 0.000 0.272 132 M C -1.533 175.103 176.300 0.559 0.000 1.232 132 M CA -0.463 55.007 55.300 0.284 0.000 0.849 132 M CB 1.319 33.804 32.600 -0.192 0.000 1.695 132 M HN 1.134 nan 8.290 nan 0.000 0.481 133 Y N -0.120 120.366 120.300 0.310 0.000 2.609 133 Y HA 0.802 5.351 4.550 -0.000 0.000 0.336 133 Y C -2.170 173.791 175.900 0.103 0.000 1.129 133 Y CA -0.922 57.288 58.100 0.183 0.000 1.040 133 Y CB 2.064 40.595 38.460 0.117 0.000 1.310 133 Y HN 0.935 nan 8.280 nan 0.000 0.460 134 V N 4.045 123.860 119.914 -0.165 0.000 2.577 134 V HA 0.950 5.070 4.120 -0.000 0.000 0.303 134 V C -1.459 174.599 176.094 -0.060 0.000 1.042 134 V CA 0.051 62.325 62.300 -0.043 0.000 0.872 134 V CB 1.049 32.845 31.823 -0.044 0.000 0.998 134 V HN 1.055 nan 8.190 nan 0.000 0.423 135 A N 6.550 129.412 122.820 0.071 0.000 2.380 135 A HA 0.849 5.169 4.320 -0.000 0.000 0.315 135 A C -0.563 177.012 177.584 -0.014 0.000 1.101 135 A CA -0.872 51.197 52.037 0.054 0.000 0.771 135 A CB 1.319 20.377 19.000 0.097 0.000 1.287 135 A HN 0.877 nan 8.150 nan 0.000 0.436 136 I N 1.957 122.492 120.570 -0.058 0.000 2.533 136 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 136 I C 1.430 177.481 176.117 -0.110 0.000 1.109 136 I CA 0.078 61.327 61.300 -0.084 0.000 1.412 136 I CB 0.934 38.871 38.000 -0.104 0.000 1.396 136 I HN 0.904 nan 8.210 nan 0.000 0.543 137 Q N 4.693 124.442 119.800 -0.083 0.000 2.045 137 Q HA -0.267 4.072 4.340 -0.000 0.000 0.206 137 Q C 2.289 178.229 176.000 -0.101 0.000 0.991 137 Q CA 2.414 58.175 55.803 -0.071 0.000 0.851 137 Q CB -0.193 28.523 28.738 -0.036 0.000 0.911 137 Q HN 0.913 nan 8.270 nan 0.000 0.418 138 A N 0.015 122.765 122.820 -0.116 0.000 1.933 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 138 A C 2.314 179.786 177.584 -0.186 0.000 1.175 138 A CA 1.447 53.412 52.037 -0.119 0.000 0.628 138 A CB -0.630 18.306 19.000 -0.107 0.000 0.814 138 A HN 0.238 nan 8.150 nan 0.000 0.444 139 V N 0.139 119.895 119.914 -0.263 0.000 2.358 139 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 139 V C 2.532 178.189 176.094 -0.729 0.000 1.047 139 V CA 1.779 63.792 62.300 -0.478 0.000 1.035 139 V CB -0.743 30.794 31.823 -0.478 0.000 0.658 139 V HN 0.576 nan 8.190 nan 0.000 0.452 140 L N -0.225 120.721 121.223 -0.461 0.000 2.042 140 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 140 L C 2.642 179.420 176.870 -0.152 0.000 1.076 140 L CA 1.711 56.377 54.840 -0.290 0.000 0.749 140 L CB -0.736 41.238 42.059 -0.143 0.000 0.893 140 L HN 0.309 nan 8.230 nan 0.000 0.432 141 S N 0.110 115.735 115.700 -0.125 0.000 2.368 141 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 141 S C 1.880 176.453 174.600 -0.044 0.000 1.030 141 S CA 1.294 59.464 58.200 -0.051 0.000 0.999 141 S CB -0.358 62.819 63.200 -0.038 0.000 0.844 141 S HN 0.240 nan 8.310 nan 0.000 0.459 142 L N 0.864 122.022 121.223 -0.108 0.000 2.042 142 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 142 L C 2.003 178.907 176.870 0.056 0.000 1.076 142 L CA 1.792 56.598 54.840 -0.057 0.000 0.749 142 L CB -0.780 41.214 42.059 -0.109 0.000 0.893 142 L HN 0.246 nan 8.230 nan 0.000 0.432 143 Y N -0.080 120.185 120.300 -0.058 0.000 2.128 143 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 143 Y C 2.639 178.506 175.900 -0.055 0.000 1.154 143 Y CA 0.752 58.808 58.100 -0.074 0.000 1.149 143 Y CB -1.620 36.773 38.460 -0.113 0.000 0.976 143 Y HN 0.308 nan 8.280 nan 0.000 0.505 144 A N -0.324 122.570 122.820 0.124 0.000 2.024 144 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 144 A C 2.311 179.930 177.584 0.058 0.000 1.164 144 A CA 1.957 54.036 52.037 0.072 0.000 0.643 144 A CB -0.928 18.110 19.000 0.065 0.000 0.806 144 A HN 0.456 nan 8.150 nan 0.000 0.451 145 S N -1.678 114.056 115.700 0.057 0.000 2.593 145 S HA 0.383 4.853 4.470 -0.000 0.000 0.217 145 S C 1.232 175.857 174.600 0.042 0.000 0.966 145 S CA 0.965 59.193 58.200 0.045 0.000 0.914 145 S CB -0.515 62.709 63.200 0.040 0.000 0.776 145 S HN 1.954 nan 8.310 nan 0.000 0.523 146 G N 1.068 109.895 108.800 0.046 0.000 2.198 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 146 G C -0.076 174.843 174.900 0.031 0.000 1.042 146 G CA 0.012 45.128 45.100 0.026 0.000 0.791 146 G HN 0.635 nan 8.290 nan 0.000 0.502 147 R N -1.263 119.275 120.500 0.062 0.000 2.807 147 R HA 0.707 5.047 4.340 -0.000 0.000 0.276 147 R C 1.161 177.526 176.300 0.108 0.000 0.979 147 R CA -0.125 56.010 56.100 0.059 0.000 0.928 147 R CB 1.364 31.693 30.300 0.048 0.000 1.191 147 R HN 0.298 nan 8.270 nan 0.000 0.471 148 T N -3.457 111.138 114.554 0.067 0.000 3.043 148 T HA 0.170 4.520 4.350 -0.000 0.000 0.272 148 T C 0.258 174.975 174.700 0.028 0.000 0.990 148 T CA -0.052 62.106 62.100 0.095 0.000 0.897 148 T CB 0.570 69.466 68.868 0.046 0.000 1.111 148 T HN 0.398 nan 8.240 nan 0.000 0.529 149 T N 1.177 115.734 114.554 0.004 0.000 2.881 149 T HA 0.747 5.097 4.350 -0.000 0.000 0.290 149 T C -0.146 174.580 174.700 0.044 0.000 1.000 149 T CA -0.255 61.850 62.100 0.008 0.000 0.978 149 T CB 1.618 70.453 68.868 -0.055 0.000 0.997 149 T HN 0.730 nan 8.240 nan 0.000 0.443 150 G N 1.494 110.329 108.800 0.059 0.000 2.320 150 G HA2 0.422 4.382 3.960 -0.000 0.000 0.297 150 G HA3 0.422 4.382 3.960 -0.000 0.000 0.297 150 G C -2.140 172.771 174.900 0.019 0.000 1.344 150 G CA -0.878 44.247 45.100 0.042 0.000 0.851 150 G HN 0.846 nan 8.290 nan 0.000 0.567 151 I N 0.543 121.115 120.570 0.003 0.000 2.406 151 I HA 0.673 4.843 4.170 -0.000 0.000 0.290 151 I C -0.610 175.501 176.117 -0.011 0.000 0.999 151 I CA -1.087 60.202 61.300 -0.018 0.000 1.124 151 I CB 1.637 39.609 38.000 -0.046 0.000 1.289 151 I HN 0.336 nan 8.210 nan 0.000 0.441 152 V N 7.945 127.847 119.914 -0.021 0.000 2.435 152 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 152 V C -0.314 175.776 176.094 -0.006 0.000 1.030 152 V CA -0.676 61.615 62.300 -0.015 0.000 0.881 152 V CB 1.555 33.357 31.823 -0.035 0.000 0.983 152 V HN 0.545 nan 8.190 nan 0.000 0.445 153 L N 4.749 125.975 121.223 0.004 0.000 2.262 153 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 153 L C -0.518 176.356 176.870 0.008 0.000 1.035 153 L CA 0.284 55.128 54.840 0.006 0.000 0.820 153 L CB 1.085 43.147 42.059 0.005 0.000 1.204 153 L HN 0.648 nan 8.230 nan 0.000 0.424 154 D N 3.220 123.631 120.400 0.019 0.000 2.414 154 D HA 0.324 4.964 4.640 -0.000 0.000 0.232 154 D C -1.335 174.976 176.300 0.017 0.000 1.070 154 D CA 0.053 54.066 54.000 0.020 0.000 0.839 154 D CB 1.529 42.350 40.800 0.034 0.000 1.079 154 D HN 0.463 nan 8.370 nan 0.000 0.521 155 S N 2.526 118.224 115.700 -0.004 0.000 2.596 155 S HA 0.744 5.214 4.470 -0.000 0.000 0.318 155 S C 0.217 174.806 174.600 -0.019 0.000 1.097 155 S CA -0.436 57.754 58.200 -0.017 0.000 1.080 155 S CB 0.930 64.115 63.200 -0.024 0.000 0.991 155 S HN 0.523 nan 8.310 nan 0.000 0.471 156 G N 2.857 111.646 108.800 -0.019 0.000 3.310 156 G HA2 0.239 4.199 3.960 -0.000 0.000 0.176 156 G HA3 0.239 4.199 3.960 -0.000 0.000 0.176 156 G C 0.188 175.069 174.900 -0.033 0.000 1.307 156 G CA -0.015 45.067 45.100 -0.030 0.000 0.935 156 G HN 0.633 nan 8.290 nan 0.000 0.628 157 D N -1.623 118.754 120.400 -0.038 0.000 2.277 157 D HA 0.155 4.795 4.640 -0.000 0.000 0.209 157 D C 2.072 178.345 176.300 -0.044 0.000 0.970 157 D CA 1.372 55.347 54.000 -0.041 0.000 0.874 157 D CB 0.132 40.903 40.800 -0.049 0.000 0.982 157 D HN 0.377 nan 8.370 nan 0.000 0.504 158 G N -0.600 108.175 108.800 -0.041 0.000 2.815 158 G HA2 0.325 4.285 3.960 -0.000 0.000 0.215 158 G HA3 0.325 4.285 3.960 -0.000 0.000 0.215 158 G C -0.289 174.650 174.900 0.065 0.000 1.054 158 G CA 0.108 45.188 45.100 -0.034 0.000 0.832 158 G HN 0.195 nan 8.290 nan 0.000 0.557 159 V N 0.303 120.226 119.914 0.015 0.000 3.012 159 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 159 V C -1.535 174.500 176.094 -0.099 0.000 1.166 159 V CA -0.573 61.700 62.300 -0.044 0.000 0.974 159 V CB 2.414 34.206 31.823 -0.052 0.000 1.040 159 V HN 0.054 nan 8.190 nan 0.000 0.428 160 S N 3.693 119.281 115.700 -0.186 0.000 2.478 160 S HA 0.715 5.185 4.470 -0.000 0.000 0.312 160 S C -1.134 173.312 174.600 -0.258 0.000 1.094 160 S CA -0.374 57.732 58.200 -0.157 0.000 1.081 160 S CB 1.094 64.215 63.200 -0.131 0.000 1.007 160 S HN 0.861 nan 8.310 nan 0.000 0.475 161 H N 0.843 119.885 119.070 -0.047 0.000 2.569 161 H HA 0.592 5.148 4.556 -0.000 0.000 0.357 161 H C -0.020 175.276 175.328 -0.054 0.000 1.153 161 H CA -0.606 55.413 56.048 -0.050 0.000 1.193 161 H CB 1.561 31.298 29.762 -0.041 0.000 1.602 161 H HN 0.574 nan 8.280 nan 0.000 0.523 162 T N 0.208 114.807 114.554 0.076 0.000 2.786 162 T HA 0.550 4.899 4.350 -0.000 0.000 0.283 162 T C -0.809 173.888 174.700 -0.004 0.000 0.992 162 T CA -0.856 61.252 62.100 0.014 0.000 0.954 162 T CB 0.609 69.464 68.868 -0.022 0.000 0.934 162 T HN 0.256 nan 8.240 nan 0.000 0.440 163 V N 4.765 124.664 119.914 -0.026 0.000 2.398 163 V HA 0.391 4.511 4.120 -0.000 0.000 0.282 163 V C -2.636 173.423 176.094 -0.058 0.000 1.014 163 V CA -2.061 60.207 62.300 -0.053 0.000 0.838 163 V CB 1.229 33.011 31.823 -0.069 0.000 1.018 163 V HN 0.729 nan 8.190 nan 0.000 0.432 164 P HA 0.428 nan 4.420 nan 0.000 0.271 164 P C -0.662 176.629 177.300 -0.014 0.000 1.220 164 P CA 0.192 63.259 63.100 -0.056 0.000 0.768 164 P CB 0.695 32.334 31.700 -0.101 0.000 0.848 165 I N 3.558 124.148 120.570 0.034 0.000 2.533 165 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 165 I C -0.995 175.236 176.117 0.189 0.000 1.056 165 I CA -0.832 60.515 61.300 0.079 0.000 1.057 165 I CB 1.982 39.985 38.000 0.005 0.000 1.240 165 I HN 0.257 nan 8.210 nan 0.000 0.423 166 Y N 5.310 125.664 120.300 0.090 0.000 2.329 166 Y HA 0.293 4.843 4.550 -0.000 0.000 0.328 166 Y C -0.011 176.009 175.900 0.200 0.000 0.992 166 Y CA -0.712 57.455 58.100 0.113 0.000 1.151 166 Y CB 1.057 39.570 38.460 0.088 0.000 1.150 166 Y HN 0.639 nan 8.280 nan 0.000 0.450 167 E N 3.985 124.064 120.200 -0.202 0.000 2.360 167 E HA -0.264 4.086 4.350 -0.000 0.000 0.238 167 E C 1.079 177.767 176.600 0.146 0.000 1.186 167 E CA 1.339 57.706 56.400 -0.054 0.000 0.719 167 E CB -1.567 28.096 29.700 -0.062 0.000 1.236 167 E HN 1.280 nan 8.360 nan 0.000 0.386 168 G N -1.104 107.749 108.800 0.089 0.000 2.195 168 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.246 168 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.246 168 G C -0.170 174.620 174.900 -0.182 0.000 0.984 168 G CA 0.363 45.461 45.100 -0.004 0.000 0.633 168 G HN 0.259 nan 8.290 nan 0.000 0.525 169 Y N 1.319 121.654 120.300 0.057 0.000 2.331 169 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 169 Y C 0.729 176.658 175.900 0.048 0.000 0.976 169 Y CA -0.524 57.610 58.100 0.056 0.000 1.137 169 Y CB 1.605 40.134 38.460 0.114 0.000 1.172 169 Y HN 0.453 nan 8.280 nan 0.000 0.478 170 A N 4.389 127.282 122.820 0.122 0.000 2.425 170 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 170 A C -0.477 177.161 177.584 0.090 0.000 1.084 170 A CA -0.438 51.634 52.037 0.059 0.000 0.781 170 A CB 0.056 19.048 19.000 -0.013 0.000 1.019 170 A HN 0.847 nan 8.150 nan 0.000 0.490 171 L N 4.134 125.369 121.223 0.019 0.000 2.287 171 L HA 0.263 4.603 4.340 -0.000 0.000 0.280 171 L C -1.710 175.073 176.870 -0.146 0.000 1.055 171 L CA -1.620 53.203 54.840 -0.028 0.000 0.863 171 L CB 1.452 43.434 42.059 -0.128 0.000 1.245 171 L HN 0.541 nan 8.230 nan 0.000 0.432 172 P HA -0.183 nan 4.420 nan 0.000 0.218 172 P C 1.370 178.660 177.300 -0.016 0.000 1.149 172 P CA 1.214 64.320 63.100 0.011 0.000 0.817 172 P CB -0.077 31.670 31.700 0.078 0.000 0.785 173 H N -0.831 118.238 119.070 -0.003 0.000 2.521 173 H HA 0.190 4.745 4.556 -0.000 0.000 0.286 173 H C 1.111 176.425 175.328 -0.022 0.000 1.034 173 H CA 1.402 57.442 56.048 -0.013 0.000 1.278 173 H CB -0.582 29.168 29.762 -0.019 0.000 1.386 173 H HN 0.085 nan 8.280 nan 0.000 0.567 174 A N 1.073 123.595 122.820 -0.496 0.000 2.431 174 A HA 0.320 4.640 4.320 -0.000 0.000 0.239 174 A C 0.821 178.294 177.584 -0.186 0.000 1.230 174 A CA -0.525 51.311 52.037 -0.334 0.000 0.928 174 A CB 0.073 18.806 19.000 -0.445 0.000 1.006 174 A HN 0.195 nan 8.150 nan 0.000 0.520 175 I N 1.195 121.684 120.570 -0.136 0.000 2.529 175 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 175 I C -0.435 175.670 176.117 -0.019 0.000 1.082 175 I CA 0.243 61.506 61.300 -0.062 0.000 1.406 175 I CB 1.030 39.004 38.000 -0.043 0.000 1.405 175 I HN 0.147 nan 8.210 nan 0.000 0.548 176 L N 6.648 127.874 121.223 0.005 0.000 2.354 176 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 176 L C -0.251 176.632 176.870 0.022 0.000 1.005 176 L CA -0.753 54.087 54.840 -0.001 0.000 0.819 176 L CB 2.096 44.131 42.059 -0.041 0.000 1.311 176 L HN 0.550 nan 8.230 nan 0.000 0.423 177 R N 2.536 123.010 120.500 -0.043 0.000 2.534 177 R HA 0.695 5.035 4.340 -0.000 0.000 0.301 177 R C -1.937 174.243 176.300 -0.200 0.000 0.961 177 R CA -0.712 55.278 56.100 -0.183 0.000 0.871 177 R CB 1.854 32.071 30.300 -0.138 0.000 1.170 177 R HN 0.471 nan 8.270 nan 0.000 0.446 178 L N 3.961 125.031 121.223 -0.256 0.000 2.404 178 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 178 L C -1.335 175.408 176.870 -0.213 0.000 0.980 178 L CA -0.308 54.410 54.840 -0.203 0.000 0.836 178 L CB 1.914 43.871 42.059 -0.170 0.000 1.238 178 L HN 0.618 nan 8.230 nan 0.000 0.408 179 D N 6.237 126.510 120.400 -0.212 0.000 2.688 179 D HA 0.266 4.906 4.640 -0.000 0.000 0.228 179 D C -0.691 175.544 176.300 -0.107 0.000 1.116 179 D CA 0.744 54.627 54.000 -0.195 0.000 1.023 179 D CB -0.000 40.567 40.800 -0.388 0.000 1.100 179 D HN 0.424 nan 8.370 nan 0.000 0.487 180 L N 0.659 121.822 121.223 -0.099 0.000 2.541 180 L HA 0.623 4.962 4.340 -0.000 0.000 0.266 180 L C -1.061 175.762 176.870 -0.078 0.000 0.966 180 L CA -0.242 54.546 54.840 -0.088 0.000 0.871 180 L CB 1.097 43.083 42.059 -0.122 0.000 1.232 180 L HN 0.206 nan 8.230 nan 0.000 0.408 181 A N 2.771 125.564 122.820 -0.045 0.000 3.742 181 A HA 0.685 5.005 4.320 -0.000 0.000 0.282 181 A C 0.856 178.438 177.584 -0.002 0.000 1.117 181 A CA 0.198 52.218 52.037 -0.028 0.000 0.624 181 A CB -0.006 18.978 19.000 -0.026 0.000 1.548 181 A HN 0.676 nan 8.150 nan 0.000 0.723 182 G N -0.265 108.539 108.800 0.006 0.000 2.422 182 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 182 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 182 G C 1.428 176.335 174.900 0.013 0.000 1.146 182 G CA 1.723 46.838 45.100 0.025 0.000 0.769 182 G HN 0.867 nan 8.290 nan 0.000 0.547 183 R N 1.107 121.598 120.500 -0.014 0.000 2.075 183 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 183 R C 1.945 178.239 176.300 -0.010 0.000 1.126 183 R CA 1.991 58.075 56.100 -0.027 0.000 0.963 183 R CB -0.688 29.572 30.300 -0.065 0.000 0.858 183 R HN 0.284 nan 8.270 nan 0.000 0.435 184 D N 0.609 121.006 120.400 -0.005 0.000 2.117 184 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 184 D C 1.947 178.276 176.300 0.048 0.000 0.987 184 D CA 1.618 55.622 54.000 0.007 0.000 0.829 184 D CB -0.040 40.748 40.800 -0.020 0.000 0.961 184 D HN 0.320 nan 8.370 nan 0.000 0.460 185 L N 0.802 122.058 121.223 0.055 0.000 2.093 185 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 185 L C 2.652 179.588 176.870 0.110 0.000 1.085 185 L CA 0.988 55.892 54.840 0.108 0.000 0.755 185 L CB -0.780 41.345 42.059 0.109 0.000 0.904 185 L HN -0.006 nan 8.230 nan 0.000 0.435 186 T N -0.672 113.917 114.554 0.058 0.000 2.674 186 T HA -0.185 4.164 4.350 -0.000 0.000 0.265 186 T C 1.482 176.192 174.700 0.017 0.000 1.039 186 T CA 1.619 63.728 62.100 0.016 0.000 1.150 186 T CB -0.246 68.617 68.868 -0.008 0.000 0.864 186 T HN 0.309 nan 8.240 nan 0.000 0.427 187 D N -0.010 120.414 120.400 0.040 0.000 2.123 187 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 187 D C 1.722 178.080 176.300 0.096 0.000 0.992 187 D CA 0.951 54.981 54.000 0.051 0.000 0.833 187 D CB -0.398 40.429 40.800 0.045 0.000 0.954 187 D HN 0.403 nan 8.370 nan 0.000 0.455 188 Y N 1.038 121.331 120.300 -0.012 0.000 2.242 188 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 188 Y C 2.059 177.952 175.900 -0.013 0.000 1.137 188 Y CA 0.695 58.792 58.100 -0.005 0.000 1.181 188 Y CB -0.366 38.098 38.460 0.007 0.000 0.989 188 Y HN -0.083 nan 8.280 nan 0.000 0.527 189 L N -0.097 121.072 121.223 -0.089 0.000 2.093 189 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 189 L C 2.185 178.961 176.870 -0.158 0.000 1.085 189 L CA 1.718 56.447 54.840 -0.185 0.000 0.755 189 L CB -0.664 41.320 42.059 -0.124 0.000 0.904 189 L HN 0.275 nan 8.230 nan 0.000 0.435 190 M N -0.760 118.785 119.600 -0.092 0.000 2.080 190 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 190 M C 2.325 178.633 176.300 0.013 0.000 1.068 190 M CA 1.930 57.218 55.300 -0.020 0.000 1.109 190 M CB -0.522 32.091 32.600 0.022 0.000 1.342 190 M HN 0.200 nan 8.290 nan 0.000 0.405 191 K N 1.369 121.748 120.400 -0.035 0.000 2.002 191 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 191 K C 1.777 178.322 176.600 -0.092 0.000 1.048 191 K CA 1.874 58.136 56.287 -0.041 0.000 0.930 191 K CB -0.335 32.155 32.500 -0.018 0.000 0.714 191 K HN 0.552 nan 8.250 nan 0.000 0.438 192 I N -1.529 118.908 120.570 -0.222 0.000 2.617 192 I HA -0.121 4.049 4.170 -0.000 0.000 0.256 192 I C 1.943 178.003 176.117 -0.095 0.000 1.167 192 I CA 0.706 61.873 61.300 -0.222 0.000 1.469 192 I CB -0.224 37.532 38.000 -0.407 0.000 1.098 192 I HN 0.011 nan 8.210 nan 0.000 0.436 193 L N 1.037 122.245 121.223 -0.025 0.000 2.141 193 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 193 L C 2.575 179.561 176.870 0.194 0.000 1.094 193 L CA 1.456 56.382 54.840 0.142 0.000 0.763 193 L CB -0.689 41.497 42.059 0.212 0.000 0.908 193 L HN 0.290 nan 8.230 nan 0.000 0.437 194 T N -0.887 113.743 114.554 0.127 0.000 2.904 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 194 T C 1.490 176.192 174.700 0.003 0.000 1.059 194 T CA 0.931 63.082 62.100 0.084 0.000 1.137 194 T CB -0.080 68.832 68.868 0.073 0.000 0.879 194 T HN 0.369 nan 8.240 nan 0.000 0.467 195 E N 0.602 120.790 120.200 -0.020 0.000 2.516 195 E HA -0.035 4.315 4.350 -0.000 0.000 0.199 195 E C 2.029 178.588 176.600 -0.068 0.000 1.069 195 E CA 0.290 56.661 56.400 -0.048 0.000 0.876 195 E CB 0.080 29.745 29.700 -0.058 0.000 0.843 195 E HN 0.279 nan 8.360 nan 0.000 0.530 196 R N -0.723 119.732 120.500 -0.074 0.000 2.335 196 R HA 0.100 4.440 4.340 -0.000 0.000 0.210 196 R C 1.160 177.292 176.300 -0.279 0.000 0.892 196 R CA 1.104 57.123 56.100 -0.135 0.000 1.048 196 R CB 0.666 30.921 30.300 -0.076 0.000 1.067 196 R HN 0.095 nan 8.270 nan 0.000 0.524 197 G N -1.231 107.409 108.800 -0.266 0.000 2.421 197 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.188 197 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.188 197 G C -0.567 174.151 174.900 -0.304 0.000 1.001 197 G CA -0.186 44.719 45.100 -0.324 0.000 0.693 197 G HN 0.133 nan 8.290 nan 0.000 0.479 198 Y N 1.126 121.414 120.300 -0.020 0.000 2.295 198 Y HA 0.702 5.251 4.550 -0.001 0.000 0.331 198 Y C 1.019 176.830 175.900 -0.149 0.000 1.311 198 Y CA -0.354 57.689 58.100 -0.095 0.000 1.430 198 Y CB 1.483 39.956 38.460 0.022 0.000 1.339 198 Y HN 0.056 nan 8.280 nan 0.000 0.552 199 S N 1.723 117.316 115.700 -0.178 0.000 2.395 199 S HA 0.489 4.959 4.470 -0.000 0.000 0.207 199 S C -1.646 172.776 174.600 -0.296 0.000 1.454 199 S CA -0.544 57.559 58.200 -0.161 0.000 1.211 199 S CB -0.951 62.181 63.200 -0.114 0.000 1.093 199 S HN 0.428 nan 8.310 nan 0.000 0.472 200 F N 2.585 122.558 119.950 0.039 0.000 2.361 200 F HA 0.385 4.911 4.527 -0.001 0.000 0.364 200 F C 1.568 177.372 175.800 0.008 0.000 1.117 200 F CA -0.471 57.538 58.000 0.015 0.000 1.071 200 F CB 1.865 40.863 39.000 -0.004 0.000 1.188 200 F HN 0.555 nan 8.300 nan 0.000 0.464 201 T N -3.178 111.461 114.554 0.143 0.000 3.051 201 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 201 T C 0.745 175.487 174.700 0.069 0.000 0.916 201 T CA 0.381 62.533 62.100 0.086 0.000 0.894 201 T CB -0.157 68.739 68.868 0.047 0.000 1.251 201 T HN 0.459 nan 8.240 nan 0.000 0.517 202 T N 1.189 115.785 114.554 0.071 0.000 2.788 202 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 202 T C 1.772 176.507 174.700 0.057 0.000 0.984 202 T CA 0.440 62.572 62.100 0.053 0.000 0.972 202 T CB 1.119 70.013 68.868 0.043 0.000 1.039 202 T HN 0.290 nan 8.240 nan 0.000 0.530 203 T N -1.334 113.247 114.554 0.045 0.000 2.746 203 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 203 T C 1.671 176.399 174.700 0.045 0.000 1.039 203 T CA 1.491 63.617 62.100 0.043 0.000 1.142 203 T CB -0.735 68.156 68.868 0.040 0.000 0.866 203 T HN 0.896 nan 8.240 nan 0.000 0.444 204 E N 1.429 121.657 120.200 0.047 0.000 2.216 204 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 204 E C 2.022 178.665 176.600 0.071 0.000 0.988 204 E CA 0.867 57.297 56.400 0.049 0.000 0.834 204 E CB -0.327 29.399 29.700 0.042 0.000 0.772 204 E HN 0.654 nan 8.360 nan 0.000 0.479 205 E N 0.929 121.189 120.200 0.099 0.000 2.152 205 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 205 E C 2.170 178.832 176.600 0.104 0.000 0.983 205 E CA 0.581 57.084 56.400 0.173 0.000 0.818 205 E CB -0.105 29.744 29.700 0.248 0.000 0.758 205 E HN 0.221 nan 8.360 nan 0.000 0.467 206 R N 1.108 121.645 120.500 0.062 0.000 2.105 206 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 206 R C 1.750 178.039 176.300 -0.018 0.000 1.135 206 R CA 1.272 57.380 56.100 0.012 0.000 0.967 206 R CB 0.128 30.439 30.300 0.020 0.000 0.861 206 R HN 0.050 nan 8.270 nan 0.000 0.442 207 E N 0.435 120.638 120.200 0.005 0.000 2.152 207 E HA -0.119 4.230 4.350 -0.000 0.000 0.192 207 E C 2.027 178.616 176.600 -0.018 0.000 0.983 207 E CA 0.849 57.248 56.400 -0.001 0.000 0.818 207 E CB -0.061 29.650 29.700 0.019 0.000 0.758 207 E HN 0.473 nan 8.360 nan 0.000 0.467 208 I N 0.474 121.035 120.570 -0.014 0.000 2.202 208 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 208 I C 2.336 178.327 176.117 -0.211 0.000 1.091 208 I CA 0.704 61.981 61.300 -0.037 0.000 1.368 208 I CB -0.218 37.811 38.000 0.048 0.000 1.058 208 I HN -0.086 nan 8.210 nan 0.000 0.410 209 V N 0.774 120.509 119.914 -0.299 0.000 2.490 209 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 209 V C 2.604 178.546 176.094 -0.253 0.000 1.061 209 V CA 1.698 63.749 62.300 -0.415 0.000 1.064 209 V CB -0.824 30.735 31.823 -0.439 0.000 0.670 209 V HN 0.405 nan 8.190 nan 0.000 0.461 210 R N 0.160 120.571 120.500 -0.149 0.000 2.081 210 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 210 R C 2.118 178.362 176.300 -0.092 0.000 1.131 210 R CA 2.293 58.338 56.100 -0.091 0.000 0.960 210 R CB -0.394 29.876 30.300 -0.051 0.000 0.856 210 R HN 0.603 nan 8.270 nan 0.000 0.436 211 D N 0.057 120.401 120.400 -0.093 0.000 2.097 211 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 211 D C 1.923 178.140 176.300 -0.139 0.000 0.989 211 D CA 1.501 55.466 54.000 -0.059 0.000 0.827 211 D CB -0.033 40.786 40.800 0.032 0.000 0.966 211 D HN 0.268 nan 8.370 nan 0.000 0.456 212 I N 0.332 120.684 120.570 -0.364 0.000 2.151 212 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 212 I C 2.511 178.500 176.117 -0.212 0.000 1.080 212 I CA 1.216 62.211 61.300 -0.508 0.000 1.339 212 I CB -0.361 37.209 38.000 -0.718 0.000 1.039 212 I HN 0.081 nan 8.210 nan 0.000 0.409 213 K N 1.246 121.557 120.400 -0.148 0.000 2.009 213 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 213 K C 1.912 178.530 176.600 0.030 0.000 1.049 213 K CA 1.964 58.241 56.287 -0.017 0.000 0.929 213 K CB -0.097 32.408 32.500 0.009 0.000 0.714 213 K HN 0.380 nan 8.250 nan 0.000 0.440 214 E N -0.179 120.003 120.200 -0.031 0.000 2.268 214 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 214 E C 1.853 178.446 176.600 -0.012 0.000 0.995 214 E CA 0.703 57.069 56.400 -0.057 0.000 0.836 214 E CB 0.239 29.898 29.700 -0.068 0.000 0.763 214 E HN 0.241 nan 8.360 nan 0.000 0.491 215 K N -0.023 120.389 120.400 0.021 0.000 2.242 215 K HA 0.110 4.430 4.320 -0.000 0.000 0.200 215 K C 1.819 178.475 176.600 0.093 0.000 1.050 215 K CA 0.541 56.866 56.287 0.064 0.000 0.981 215 K CB 0.536 33.105 32.500 0.114 0.000 0.795 215 K HN 0.161 nan 8.250 nan 0.000 0.477 216 L N -0.133 121.148 121.223 0.097 0.000 2.781 216 L HA 0.195 4.535 4.340 -0.000 0.000 0.245 216 L C 0.612 177.622 176.870 0.234 0.000 1.118 216 L CA -0.299 54.627 54.840 0.144 0.000 0.918 216 L CB 0.711 42.833 42.059 0.104 0.000 1.246 216 L HN -0.058 nan 8.230 nan 0.000 0.526 217 C N 0.748 120.193 119.300 0.242 0.000 2.534 217 C HA 0.431 4.891 4.460 -0.000 0.000 0.385 217 C C 0.005 175.276 174.990 0.469 0.000 1.264 217 C CA -0.359 58.839 59.018 0.300 0.000 2.342 217 C CB -0.104 27.813 27.740 0.295 0.000 2.564 217 C HN 0.401 nan 8.230 nan 0.000 0.603 218 Y N -1.257 119.189 120.300 0.244 0.000 2.656 218 Y HA 0.698 5.247 4.550 -0.000 0.000 0.334 218 Y C -1.265 174.721 175.900 0.145 0.000 1.179 218 Y CA -1.318 56.916 58.100 0.224 0.000 1.050 218 Y CB 0.459 39.022 38.460 0.171 0.000 1.308 218 Y HN 0.272 nan 8.280 nan 0.000 0.456 219 V N 2.824 122.863 119.914 0.209 0.000 2.370 219 V HA 0.717 4.837 4.120 -0.000 0.000 0.279 219 V C 0.443 176.603 176.094 0.111 0.000 1.029 219 V CA -0.338 61.999 62.300 0.062 0.000 0.870 219 V CB 0.701 32.572 31.823 0.081 0.000 0.984 219 V HN 1.028 nan 8.190 nan 0.000 0.451 220 A N 4.132 126.943 122.820 -0.016 0.000 2.407 220 A HA 0.419 4.739 4.320 -0.000 0.000 0.248 220 A C 0.894 178.427 177.584 -0.085 0.000 1.082 220 A CA -0.224 51.783 52.037 -0.050 0.000 0.785 220 A CB 0.338 19.214 19.000 -0.206 0.000 1.020 220 A HN 0.849 nan 8.150 nan 0.000 0.489 221 L N 0.731 121.909 121.223 -0.074 0.000 2.072 221 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 221 L C 0.452 177.254 176.870 -0.115 0.000 1.079 221 L CA 1.994 56.774 54.840 -0.100 0.000 0.752 221 L CB -0.055 41.963 42.059 -0.068 0.000 0.906 221 L HN 0.759 nan 8.230 nan 0.000 0.436 222 D N -1.601 118.744 120.400 -0.092 0.000 2.440 222 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 222 D C 0.706 176.985 176.300 -0.034 0.000 1.180 222 D CA -0.468 53.495 54.000 -0.062 0.000 0.894 222 D CB 0.814 41.576 40.800 -0.063 0.000 1.111 222 D HN 0.069 nan 8.370 nan 0.000 0.544 223 F N 3.844 123.728 119.950 -0.110 0.000 2.095 223 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 223 F C 1.977 177.795 175.800 0.031 0.000 1.104 223 F CA 1.620 59.603 58.000 -0.030 0.000 1.232 223 F CB 0.219 39.235 39.000 0.026 0.000 0.987 223 F HN 0.429 nan 8.300 nan 0.000 0.475 224 E N 0.346 120.519 120.200 -0.045 0.000 2.077 224 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 224 E C 2.141 178.651 176.600 -0.148 0.000 0.989 224 E CA 1.655 57.986 56.400 -0.114 0.000 0.800 224 E CB -0.377 29.330 29.700 0.012 0.000 0.746 224 E HN 0.619 nan 8.360 nan 0.000 0.452 225 Q N 0.857 120.586 119.800 -0.118 0.000 2.119 225 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 225 Q C 1.922 177.829 176.000 -0.155 0.000 0.972 225 Q CA 2.005 57.742 55.803 -0.110 0.000 0.847 225 Q CB -0.168 28.518 28.738 -0.086 0.000 0.903 225 Q HN 0.135 nan 8.270 nan 0.000 0.433 226 E N -0.682 119.365 120.200 -0.256 0.000 2.106 226 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 226 E C 1.708 178.189 176.600 -0.199 0.000 0.984 226 E CA 1.431 57.592 56.400 -0.400 0.000 0.806 226 E CB -0.056 29.117 29.700 -0.877 0.000 0.750 226 E HN 0.374 nan 8.360 nan 0.000 0.458 227 M N -0.147 119.358 119.600 -0.157 0.000 2.149 227 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 227 M C 2.281 178.569 176.300 -0.020 0.000 1.064 227 M CA 1.612 56.891 55.300 -0.035 0.000 1.102 227 M CB -1.062 31.388 32.600 -0.249 0.000 1.369 227 M HN 0.245 nan 8.290 nan 0.000 0.408 228 A N -0.320 122.464 122.820 -0.059 0.000 1.898 228 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 228 A C 2.288 179.862 177.584 -0.016 0.000 1.181 228 A CA 2.081 54.097 52.037 -0.035 0.000 0.620 228 A CB -1.034 17.940 19.000 -0.043 0.000 0.819 228 A HN 0.468 nan 8.150 nan 0.000 0.442 229 T N 0.412 114.952 114.554 -0.023 0.000 2.720 229 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 229 T C 2.155 176.877 174.700 0.036 0.000 1.037 229 T CA 1.652 63.748 62.100 -0.006 0.000 1.144 229 T CB -0.398 68.451 68.868 -0.030 0.000 0.864 229 T HN 0.582 nan 8.240 nan 0.000 0.444 230 A N 0.978 123.848 122.820 0.082 0.000 2.014 230 A HA 0.351 4.670 4.320 -0.000 0.000 0.218 230 A C 2.462 180.084 177.584 0.063 0.000 1.163 230 A CA 1.413 53.522 52.037 0.120 0.000 0.652 230 A CB -0.674 18.464 19.000 0.231 0.000 0.808 230 A HN 0.494 nan 8.150 nan 0.000 0.449 231 A N -0.041 122.801 122.820 0.037 0.000 2.123 231 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 231 A C 2.223 179.814 177.584 0.011 0.000 1.152 231 A CA 1.607 53.654 52.037 0.015 0.000 0.728 231 A CB -0.426 18.575 19.000 0.002 0.000 0.814 231 A HN 0.841 nan 8.150 nan 0.000 0.464 232 S N -1.236 114.471 115.700 0.013 0.000 2.502 232 S HA 0.291 4.760 4.470 -0.000 0.000 0.215 232 S C 0.684 175.291 174.600 0.012 0.000 1.009 232 S CA 0.636 58.840 58.200 0.008 0.000 0.908 232 S CB -0.293 62.908 63.200 0.002 0.000 0.801 232 S HN 1.124 nan 8.310 nan 0.000 0.505 233 S N 0.736 116.448 115.700 0.020 0.000 2.672 233 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 233 S C -0.052 174.569 174.600 0.035 0.000 1.171 233 S CA 0.011 58.224 58.200 0.023 0.000 0.817 233 S CB 0.818 64.029 63.200 0.018 0.000 1.150 233 S HN 0.533 nan 8.310 nan 0.000 0.478 234 S N 0.247 115.969 115.700 0.035 0.000 2.614 234 S HA 0.166 4.636 4.470 -0.000 0.000 0.230 234 S C 1.504 176.135 174.600 0.052 0.000 0.952 234 S CA 0.384 58.612 58.200 0.047 0.000 0.949 234 S CB -0.634 62.591 63.200 0.042 0.000 0.786 234 S HN 1.278 nan 8.310 nan 0.000 0.478 235 S N 1.788 117.515 115.700 0.045 0.000 2.442 235 S HA 0.037 4.507 4.470 -0.000 0.000 0.236 235 S C 1.358 175.990 174.600 0.055 0.000 1.007 235 S CA 0.618 58.841 58.200 0.039 0.000 0.965 235 S CB -0.717 62.496 63.200 0.023 0.000 0.773 235 S HN 0.628 nan 8.310 nan 0.000 0.504 236 L N 0.594 121.873 121.223 0.092 0.000 2.640 236 L HA 0.351 4.691 4.340 -0.000 0.000 0.230 236 L C 0.453 177.420 176.870 0.163 0.000 1.123 236 L CA -0.099 54.828 54.840 0.144 0.000 0.900 236 L CB -0.117 42.086 42.059 0.241 0.000 1.146 236 L HN 0.256 nan 8.230 nan 0.000 0.484 237 E N 1.448 121.719 120.200 0.119 0.000 2.354 237 E HA 0.232 4.581 4.350 -0.000 0.000 0.269 237 E C -0.318 176.344 176.600 0.104 0.000 1.036 237 E CA 0.045 56.512 56.400 0.113 0.000 0.876 237 E CB 0.933 30.687 29.700 0.090 0.000 1.009 237 E HN -0.048 nan 8.360 nan 0.000 0.416 238 K N 1.207 121.675 120.400 0.112 0.000 2.435 238 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 238 K C -0.801 175.864 176.600 0.109 0.000 0.954 238 K CA -0.724 55.626 56.287 0.104 0.000 0.820 238 K CB 2.284 34.854 32.500 0.117 0.000 1.292 238 K HN 0.326 nan 8.250 nan 0.000 0.436 239 S N 0.652 116.414 115.700 0.104 0.000 2.651 239 S HA 0.577 5.046 4.470 -0.000 0.000 0.291 239 S C -1.350 173.348 174.600 0.163 0.000 1.141 239 S CA -0.603 57.665 58.200 0.114 0.000 1.027 239 S CB 0.874 64.121 63.200 0.077 0.000 1.043 239 S HN 0.531 nan 8.310 nan 0.000 0.530 240 Y N 0.916 121.216 120.300 0.000 0.000 2.401 240 Y HA 0.350 4.901 4.550 0.001 0.000 0.330 240 Y C -0.826 175.067 175.900 -0.013 0.000 1.071 240 Y CA -0.458 57.635 58.100 -0.012 0.000 1.049 240 Y CB 1.149 39.589 38.460 -0.033 0.000 1.239 240 Y HN 0.676 nan 8.280 nan 0.000 0.437 241 E N 6.502 126.429 120.200 -0.455 0.000 2.174 241 E HA 0.412 4.761 4.350 -0.000 0.000 0.282 241 E C -1.107 175.271 176.600 -0.371 0.000 0.992 241 E CA -0.515 55.707 56.400 -0.295 0.000 0.803 241 E CB 0.836 30.407 29.700 -0.214 0.000 1.090 241 E HN 0.744 nan 8.360 nan 0.000 0.396 242 L N 4.023 125.192 121.223 -0.089 0.000 2.456 242 L HA 0.165 4.505 4.340 -0.000 0.000 0.257 242 L C 1.777 178.634 176.870 -0.022 0.000 1.162 242 L CA -0.264 54.585 54.840 0.015 0.000 0.808 242 L CB 0.536 42.659 42.059 0.107 0.000 1.136 242 L HN 0.637 nan 8.230 nan 0.000 0.466 243 K N 0.230 120.637 120.400 0.012 0.000 2.127 243 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 243 K C 0.946 177.544 176.600 -0.004 0.000 1.047 243 K CA 2.021 58.309 56.287 0.000 0.000 0.927 243 K CB -0.330 32.181 32.500 0.020 0.000 0.716 243 K HN 0.771 nan 8.250 nan 0.000 0.450 244 D N -1.030 119.374 120.400 0.006 0.000 2.339 244 D HA 0.076 4.716 4.640 -0.000 0.000 0.217 244 D C 1.141 177.439 176.300 -0.002 0.000 1.050 244 D CA 0.595 54.597 54.000 0.003 0.000 0.856 244 D CB 0.508 41.313 40.800 0.009 0.000 0.922 244 D HN 0.514 nan 8.370 nan 0.000 0.518 245 G N 0.454 109.248 108.800 -0.009 0.000 2.179 245 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 245 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 245 G C 0.075 174.972 174.900 -0.005 0.000 0.990 245 G CA 0.057 45.149 45.100 -0.014 0.000 0.646 245 G HN 0.533 nan 8.290 nan 0.000 0.517 246 Q N 0.711 120.516 119.800 0.008 0.000 2.311 246 Q HA 0.468 4.808 4.340 -0.000 0.000 0.272 246 Q C -0.060 175.955 176.000 0.024 0.000 1.012 246 Q CA -0.108 55.708 55.803 0.022 0.000 0.891 246 Q CB 0.900 29.657 28.738 0.032 0.000 1.201 246 Q HN 0.231 nan 8.270 nan 0.000 0.391 247 V N 6.749 126.683 119.914 0.033 0.000 2.394 247 V HA 0.354 4.473 4.120 -0.000 0.000 0.282 247 V C 0.210 176.345 176.094 0.069 0.000 1.031 247 V CA -0.492 61.832 62.300 0.040 0.000 0.881 247 V CB 0.859 32.701 31.823 0.033 0.000 0.982 247 V HN 0.706 nan 8.190 nan 0.000 0.451 248 I N 2.034 122.642 120.570 0.062 0.000 2.822 248 I HA 0.853 5.023 4.170 -0.000 0.000 0.312 248 I C -0.154 176.020 176.117 0.094 0.000 1.011 248 I CA -0.211 61.100 61.300 0.017 0.000 1.105 248 I CB 2.471 40.254 38.000 -0.362 0.000 1.291 248 I HN 0.455 nan 8.210 nan 0.000 0.474 249 T N 5.342 120.005 114.554 0.182 0.000 2.861 249 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 249 T C -0.685 174.130 174.700 0.192 0.000 1.003 249 T CA -0.391 61.812 62.100 0.172 0.000 0.977 249 T CB 1.688 70.652 68.868 0.160 0.000 0.996 249 T HN 0.626 nan 8.240 nan 0.000 0.448 250 I N 1.710 122.357 120.570 0.129 0.000 2.533 250 I HA 0.688 4.858 4.170 -0.000 0.000 0.290 250 I C 0.287 176.460 176.117 0.093 0.000 1.056 250 I CA -0.340 61.020 61.300 0.101 0.000 1.057 250 I CB 1.518 39.547 38.000 0.049 0.000 1.240 250 I HN 0.780 nan 8.210 nan 0.000 0.423 251 G N 4.338 113.176 108.800 0.063 0.000 2.887 251 G HA2 0.015 3.975 3.960 -0.000 0.000 0.210 251 G HA3 0.015 3.975 3.960 -0.000 0.000 0.210 251 G C 0.696 175.604 174.900 0.012 0.000 1.964 251 G CA 0.435 45.577 45.100 0.070 0.000 0.738 251 G HN 0.648 nan 8.290 nan 0.000 0.790 252 N N 1.203 119.843 118.700 -0.100 0.000 2.364 252 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 252 N C 1.463 176.575 175.510 -0.664 0.000 1.022 252 N CA 1.668 54.429 53.050 -0.482 0.000 0.883 252 N CB -0.380 37.881 38.487 -0.377 0.000 0.965 252 N HN 0.438 nan 8.380 nan 0.000 0.438 253 E N 0.654 120.667 120.200 -0.310 0.000 2.171 253 E HA -0.117 4.232 4.350 -0.000 0.000 0.197 253 E C 1.893 178.358 176.600 -0.226 0.000 0.997 253 E CA 1.020 57.272 56.400 -0.246 0.000 0.810 253 E CB -0.184 29.433 29.700 -0.139 0.000 0.738 253 E HN 0.467 nan 8.360 nan 0.000 0.467 254 R N -0.387 120.012 120.500 -0.168 0.000 2.117 254 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 254 R C 1.897 178.097 176.300 -0.167 0.000 1.143 254 R CA 1.839 57.913 56.100 -0.043 0.000 0.968 254 R CB -0.349 30.073 30.300 0.203 0.000 0.863 254 R HN 0.424 nan 8.270 nan 0.000 0.444 255 F N -2.148 117.626 119.950 -0.293 0.000 2.727 255 F HA 0.372 4.898 4.527 -0.001 0.000 0.302 255 F C 1.750 177.547 175.800 -0.005 0.000 1.107 255 F CA -0.615 57.173 58.000 -0.353 0.000 1.277 255 F CB -0.085 38.551 39.000 -0.608 0.000 1.079 255 F HN -0.334 nan 8.300 nan 0.000 0.594 256 R N 0.255 120.611 120.500 -0.240 0.000 2.115 256 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 256 R C 2.347 178.781 176.300 0.223 0.000 1.111 256 R CA 1.430 57.604 56.100 0.122 0.000 0.976 256 R CB -0.924 29.383 30.300 0.012 0.000 0.870 256 R HN 0.587 nan 8.270 nan 0.000 0.445 257 C N 1.540 120.886 119.300 0.076 0.000 2.442 257 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 257 C C -0.568 174.454 174.990 0.053 0.000 1.237 257 C CA 0.618 59.729 59.018 0.155 0.000 1.722 257 C CB -0.972 26.785 27.740 0.030 0.000 2.056 257 C HN 0.289 nan 8.230 nan 0.000 0.469 258 P HA -0.032 nan 4.420 nan 0.000 0.233 258 P C 1.093 178.305 177.300 -0.148 0.000 1.167 258 P CA 1.351 64.249 63.100 -0.337 0.000 0.770 258 P CB -0.321 30.889 31.700 -0.816 0.000 0.837 259 E N 1.266 121.411 120.200 -0.093 0.000 2.209 259 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 259 E C 1.973 178.318 176.600 -0.425 0.000 0.993 259 E CA 1.221 57.489 56.400 -0.219 0.000 0.819 259 E CB -1.085 28.372 29.700 -0.406 0.000 0.745 259 E HN 0.125 nan 8.360 nan 0.000 0.477 260 A N 0.102 122.708 122.820 -0.356 0.000 2.070 260 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 260 A C 2.091 179.473 177.584 -0.337 0.000 1.159 260 A CA 1.100 52.874 52.037 -0.438 0.000 0.656 260 A CB -0.580 18.220 19.000 -0.333 0.000 0.800 260 A HN 0.356 nan 8.150 nan 0.000 0.453 261 L N -2.344 118.711 121.223 -0.280 0.000 2.141 261 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 261 L C 2.064 178.635 176.870 -0.499 0.000 1.094 261 L CA 1.111 55.724 54.840 -0.378 0.000 0.763 261 L CB -0.366 41.423 42.059 -0.450 0.000 0.908 261 L HN 0.440 nan 8.230 nan 0.000 0.437 262 F N -1.381 118.427 119.950 -0.236 0.000 2.619 262 F HA 0.074 4.601 4.527 -0.000 0.000 0.293 262 F C 1.300 176.971 175.800 -0.215 0.000 1.119 262 F CA -0.014 57.880 58.000 -0.177 0.000 1.445 262 F CB 0.241 39.058 39.000 -0.305 0.000 1.119 262 F HN -0.024 nan 8.300 nan 0.000 0.573 263 Q N 0.471 120.084 119.800 -0.313 0.000 2.771 263 Q HA 0.335 4.675 4.340 -0.000 0.000 0.247 263 Q C -2.349 173.412 176.000 -0.399 0.000 0.986 263 Q CA -2.239 53.323 55.803 -0.402 0.000 0.713 263 Q CB 1.229 29.585 28.738 -0.636 0.000 1.241 263 Q HN -0.106 nan 8.270 nan 0.000 0.488 264 P HA -0.111 nan 4.420 nan 0.000 0.223 264 P C 0.975 178.217 177.300 -0.097 0.000 1.144 264 P CA 0.894 63.891 63.100 -0.171 0.000 0.783 264 P CB 0.429 32.049 31.700 -0.133 0.000 0.771 265 S N -1.519 114.156 115.700 -0.043 0.000 2.402 265 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 265 S C 1.454 176.153 174.600 0.164 0.000 1.030 265 S CA 1.010 59.247 58.200 0.062 0.000 1.003 265 S CB -0.881 62.387 63.200 0.114 0.000 0.813 265 S HN 0.006 nan 8.310 nan 0.000 0.477 266 F N 1.118 120.962 119.950 -0.176 0.000 2.250 266 F HA 0.035 4.561 4.527 -0.000 0.000 0.301 266 F C 1.575 177.181 175.800 -0.323 0.000 1.077 266 F CA 0.608 58.458 58.000 -0.250 0.000 1.348 266 F CB -0.501 38.262 39.000 -0.396 0.000 1.040 266 F HN 0.223 nan 8.300 nan 0.000 0.509 267 L N -1.343 119.819 121.223 -0.100 0.000 2.769 267 L HA 0.344 4.684 4.340 -0.000 0.000 0.240 267 L C 1.521 178.357 176.870 -0.057 0.000 1.163 267 L CA 0.435 55.193 54.840 -0.136 0.000 0.962 267 L CB -0.425 41.527 42.059 -0.178 0.000 1.258 267 L HN 0.258 nan 8.230 nan 0.000 0.513 268 G N 0.617 109.401 108.800 -0.027 0.000 2.143 268 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 268 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 268 G C 0.205 175.089 174.900 -0.026 0.000 0.991 268 G CA 0.061 45.151 45.100 -0.016 0.000 0.689 268 G HN 0.286 nan 8.290 nan 0.000 0.522 269 M N 0.492 120.068 119.600 -0.039 0.000 2.264 269 M HA 0.296 4.776 4.480 -0.000 0.000 0.352 269 M C 0.290 176.566 176.300 -0.041 0.000 1.173 269 M CA -0.152 55.118 55.300 -0.049 0.000 1.075 269 M CB 1.050 33.607 32.600 -0.072 0.000 1.621 269 M HN 0.119 nan 8.290 nan 0.000 0.457 270 E N 2.668 122.845 120.200 -0.038 0.000 1.932 270 E HA 0.483 4.833 4.350 -0.000 0.000 0.259 270 E C -0.879 175.694 176.600 -0.045 0.000 1.099 270 E CA -0.373 56.007 56.400 -0.033 0.000 0.970 270 E CB 0.431 30.116 29.700 -0.025 0.000 1.143 270 E HN 0.653 nan 8.360 nan 0.000 0.441 271 A N 1.478 124.265 122.820 -0.055 0.000 2.606 271 A HA 0.428 4.748 4.320 -0.000 0.000 0.293 271 A C -0.611 176.927 177.584 -0.076 0.000 1.082 271 A CA -0.747 51.249 52.037 -0.069 0.000 0.685 271 A CB 1.068 20.015 19.000 -0.087 0.000 1.284 271 A HN 0.546 nan 8.150 nan 0.000 0.408 272 C N 1.118 120.365 119.300 -0.087 0.000 2.644 272 C HA 0.571 5.031 4.460 -0.000 0.000 0.417 272 C C 1.587 176.492 174.990 -0.141 0.000 1.304 272 C CA 0.446 59.396 59.018 -0.114 0.000 2.035 272 C CB 0.010 27.677 27.740 -0.122 0.000 2.673 272 C HN 1.063 nan 8.230 nan 0.000 0.602 273 G N 1.734 110.444 108.800 -0.150 0.000 2.651 273 G HA2 0.355 4.315 3.960 -0.000 0.000 0.260 273 G HA3 0.355 4.315 3.960 -0.000 0.000 0.260 273 G C 1.007 175.797 174.900 -0.185 0.000 1.216 273 G CA -0.252 44.776 45.100 -0.119 0.000 0.913 273 G HN 0.932 nan 8.290 nan 0.000 0.535 274 I N -1.838 118.606 120.570 -0.209 0.000 2.335 274 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 274 I C 2.216 178.294 176.117 -0.066 0.000 1.129 274 I CA 2.137 63.315 61.300 -0.204 0.000 1.402 274 I CB -0.784 37.018 38.000 -0.329 0.000 1.069 274 I HN 0.763 nan 8.210 nan 0.000 0.424 275 H N 0.646 119.675 119.070 -0.069 0.000 2.326 275 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 275 H C 2.159 177.542 175.328 0.091 0.000 1.081 275 H CA 1.373 57.474 56.048 0.088 0.000 1.334 275 H CB -0.476 29.417 29.762 0.218 0.000 1.385 275 H HN 0.485 nan 8.280 nan 0.000 0.504 276 E N 0.475 120.301 120.200 -0.623 0.000 2.152 276 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 276 E C 1.679 178.232 176.600 -0.079 0.000 0.983 276 E CA 1.307 57.520 56.400 -0.311 0.000 0.818 276 E CB 0.121 29.565 29.700 -0.427 0.000 0.758 276 E HN 0.566 nan 8.360 nan 0.000 0.467 277 T N -0.068 114.411 114.554 -0.125 0.000 2.746 277 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 277 T C 1.822 176.501 174.700 -0.035 0.000 1.039 277 T CA 1.660 63.715 62.100 -0.075 0.000 1.142 277 T CB -0.409 68.400 68.868 -0.099 0.000 0.866 277 T HN 0.216 nan 8.240 nan 0.000 0.444 278 T N 1.092 115.643 114.554 -0.005 0.000 2.708 278 T HA -0.118 4.231 4.350 -0.000 0.000 0.266 278 T C 1.634 176.353 174.700 0.030 0.000 1.037 278 T CA 1.342 63.452 62.100 0.016 0.000 1.146 278 T CB -0.533 68.369 68.868 0.057 0.000 0.865 278 T HN 0.502 nan 8.240 nan 0.000 0.435 279 Y N 2.833 123.118 120.300 -0.024 0.000 2.145 279 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 279 Y C 2.192 178.070 175.900 -0.036 0.000 1.145 279 Y CA 1.336 59.436 58.100 -0.001 0.000 1.148 279 Y CB -0.583 37.910 38.460 0.056 0.000 0.981 279 Y HN 0.080 nan 8.280 nan 0.000 0.507 280 N N -0.107 118.533 118.700 -0.099 0.000 2.149 280 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 280 N C 2.034 177.428 175.510 -0.194 0.000 1.019 280 N CA 1.568 54.510 53.050 -0.180 0.000 0.857 280 N CB -0.566 37.887 38.487 -0.058 0.000 0.997 280 N HN 0.344 nan 8.380 nan 0.000 0.426 281 S N 0.751 116.360 115.700 -0.153 0.000 2.355 281 S HA 0.057 4.527 4.470 -0.000 0.000 0.222 281 S C 2.060 176.541 174.600 -0.197 0.000 1.031 281 S CA 0.512 58.621 58.200 -0.152 0.000 0.993 281 S CB -0.123 63.007 63.200 -0.117 0.000 0.859 281 S HN 0.254 nan 8.310 nan 0.000 0.453 282 I N 1.457 121.878 120.570 -0.248 0.000 2.208 282 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 282 I C 2.137 178.081 176.117 -0.287 0.000 1.097 282 I CA 1.009 62.122 61.300 -0.311 0.000 1.363 282 I CB -0.279 37.421 38.000 -0.500 0.000 1.051 282 I HN 0.294 nan 8.210 nan 0.000 0.413 283 M N 0.109 119.500 119.600 -0.349 0.000 2.460 283 M HA -0.126 4.353 4.480 -0.000 0.000 0.263 283 M C 1.840 178.042 176.300 -0.164 0.000 1.071 283 M CA 1.441 56.568 55.300 -0.289 0.000 1.096 283 M CB -0.877 31.461 32.600 -0.437 0.000 1.408 283 M HN 0.196 nan 8.290 nan 0.000 0.463 284 K N -0.887 119.427 120.400 -0.142 0.000 2.459 284 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 284 K C 0.470 177.065 176.600 -0.008 0.000 1.030 284 K CA -0.062 56.188 56.287 -0.062 0.000 1.026 284 K CB 0.247 32.710 32.500 -0.063 0.000 0.809 284 K HN 0.269 nan 8.250 nan 0.000 0.504 285 C N 1.465 120.730 119.300 -0.058 0.000 2.382 285 C HA 0.142 4.602 4.460 -0.000 0.000 0.363 285 C C 0.482 175.454 174.990 -0.030 0.000 1.213 285 C CA -1.330 57.675 59.018 -0.022 0.000 2.363 285 C CB 0.763 28.450 27.740 -0.088 0.000 2.397 285 C HN 0.415 nan 8.230 nan 0.000 0.573 286 D N 0.910 121.291 120.400 -0.032 0.000 2.520 286 D HA -0.060 4.580 4.640 -0.000 0.000 0.243 286 D C 1.036 177.301 176.300 -0.059 0.000 1.160 286 D CA 0.398 54.362 54.000 -0.060 0.000 0.877 286 D CB 0.764 41.503 40.800 -0.102 0.000 1.150 286 D HN 0.357 nan 8.370 nan 0.000 0.494 287 V N 3.714 123.606 119.914 -0.036 0.000 2.428 287 V HA -0.311 3.809 4.120 -0.000 0.000 0.255 287 V C 1.649 177.739 176.094 -0.007 0.000 1.080 287 V CA 2.658 64.950 62.300 -0.013 0.000 1.083 287 V CB -0.434 31.388 31.823 -0.001 0.000 0.665 287 V HN 0.711 nan 8.190 nan 0.000 0.461 288 D N -0.913 119.472 120.400 -0.025 0.000 2.348 288 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 288 D C 1.583 177.875 176.300 -0.012 0.000 0.970 288 D CA 1.256 55.248 54.000 -0.013 0.000 0.889 288 D CB -0.087 40.700 40.800 -0.021 0.000 0.912 288 D HN 0.760 nan 8.370 nan 0.000 0.524 289 I N -4.025 116.516 120.570 -0.049 0.000 4.139 289 I HA 0.278 4.448 4.170 -0.000 0.000 0.335 289 I C 1.684 177.805 176.117 0.007 0.000 1.327 289 I CA -0.426 60.852 61.300 -0.035 0.000 1.112 289 I CB 0.216 38.093 38.000 -0.205 0.000 1.058 289 I HN -0.264 nan 8.210 nan 0.000 0.396 290 R N 2.215 122.713 120.500 -0.003 0.000 2.091 290 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 290 R C 1.966 178.322 176.300 0.094 0.000 1.136 290 R CA 1.897 57.986 56.100 -0.019 0.000 0.959 290 R CB -0.382 29.926 30.300 0.012 0.000 0.856 290 R HN 0.443 nan 8.270 nan 0.000 0.437 291 K N 0.330 120.834 120.400 0.173 0.000 2.147 291 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 291 K C 1.482 178.185 176.600 0.173 0.000 1.049 291 K CA 1.332 57.751 56.287 0.220 0.000 0.936 291 K CB -0.057 32.533 32.500 0.150 0.000 0.722 291 K HN 0.191 nan 8.250 nan 0.000 0.446 292 D N 1.076 121.554 120.400 0.130 0.000 2.178 292 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 292 D C 1.939 178.301 176.300 0.103 0.000 0.974 292 D CA 0.966 55.040 54.000 0.123 0.000 0.841 292 D CB -0.046 40.847 40.800 0.155 0.000 0.953 292 D HN 0.171 nan 8.370 nan 0.000 0.478 293 L N -0.575 120.684 121.223 0.060 0.000 2.095 293 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 293 L C 2.361 179.237 176.870 0.011 0.000 1.080 293 L CA 0.638 55.474 54.840 -0.007 0.000 0.759 293 L CB -0.470 41.522 42.059 -0.113 0.000 0.914 293 L HN -0.023 nan 8.230 nan 0.000 0.439 294 Y N 0.568 120.902 120.300 0.057 0.000 2.207 294 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 294 Y C 2.527 178.461 175.900 0.057 0.000 1.156 294 Y CA 1.125 59.262 58.100 0.062 0.000 1.182 294 Y CB -0.542 37.957 38.460 0.065 0.000 0.979 294 Y HN 0.129 nan 8.280 nan 0.000 0.521 295 A N -1.048 121.900 122.820 0.213 0.000 2.251 295 A HA 0.080 4.400 4.320 -0.000 0.000 0.209 295 A C 0.758 178.403 177.584 0.101 0.000 1.187 295 A CA 0.329 52.448 52.037 0.137 0.000 0.823 295 A CB -0.199 18.868 19.000 0.112 0.000 0.846 295 A HN 0.367 nan 8.150 nan 0.000 0.486 296 N N 0.559 119.315 118.700 0.094 0.000 2.646 296 N HA 0.080 4.820 4.740 -0.000 0.000 0.303 296 N C -1.164 174.380 175.510 0.057 0.000 1.921 296 N CA 0.023 53.114 53.050 0.068 0.000 0.872 296 N CB 1.027 39.550 38.487 0.059 0.000 1.327 296 N HN 0.045 nan 8.380 nan 0.000 0.492 297 T N 0.943 115.538 114.554 0.068 0.000 2.723 297 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 297 T C 0.501 175.232 174.700 0.052 0.000 0.925 297 T CA -0.091 62.044 62.100 0.057 0.000 1.030 297 T CB 1.469 70.386 68.868 0.082 0.000 0.905 297 T HN -0.142 nan 8.240 nan 0.000 0.502 298 V N 5.756 125.692 119.914 0.036 0.000 2.435 298 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 298 V C 0.095 176.206 176.094 0.028 0.000 1.030 298 V CA -0.916 61.403 62.300 0.032 0.000 0.881 298 V CB 1.451 33.287 31.823 0.021 0.000 0.983 298 V HN 0.732 nan 8.190 nan 0.000 0.445 299 L N 4.784 126.027 121.223 0.034 0.000 2.307 299 L HA 0.772 5.112 4.340 -0.000 0.000 0.282 299 L C 0.227 177.108 176.870 0.018 0.000 1.051 299 L CA 0.014 54.873 54.840 0.031 0.000 0.804 299 L CB 1.711 43.798 42.059 0.047 0.000 1.197 299 L HN 0.834 nan 8.230 nan 0.000 0.431 300 S N 1.012 116.717 115.700 0.008 0.000 2.579 300 S HA 0.949 5.418 4.470 -0.000 0.000 0.272 300 S C -0.428 174.162 174.600 -0.017 0.000 1.141 300 S CA -0.183 58.015 58.200 -0.004 0.000 0.843 300 S CB 2.177 65.374 63.200 -0.004 0.000 1.122 300 S HN 1.283 nan 8.310 nan 0.000 0.468 301 G N 0.097 108.873 108.800 -0.040 0.000 2.629 301 G HA2 0.361 4.321 3.960 -0.000 0.000 0.686 301 G HA3 0.361 4.321 3.960 -0.000 0.000 0.686 301 G C 0.655 175.496 174.900 -0.098 0.000 1.232 301 G CA -0.100 44.962 45.100 -0.063 0.000 0.803 301 G HN 1.764 nan 8.290 nan 0.000 0.638 302 G N -0.756 107.963 108.800 -0.135 0.000 2.442 302 G HA2 0.005 3.965 3.960 -0.000 0.000 0.219 302 G HA3 0.005 3.965 3.960 -0.000 0.000 0.219 302 G C 1.721 176.529 174.900 -0.153 0.000 1.141 302 G CA 2.293 47.291 45.100 -0.171 0.000 0.763 302 G HN 1.341 nan 8.290 nan 0.000 0.554 303 T N 0.727 115.231 114.554 -0.083 0.000 3.113 303 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 303 T C 2.374 177.111 174.700 0.062 0.000 1.143 303 T CA 1.516 63.609 62.100 -0.012 0.000 1.090 303 T CB -0.218 68.683 68.868 0.054 0.000 0.922 303 T HN 0.552 nan 8.240 nan 0.000 0.521 304 T N -0.897 113.662 114.554 0.009 0.000 3.188 304 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 304 T C 1.595 176.314 174.700 0.032 0.000 1.077 304 T CA -0.164 61.974 62.100 0.063 0.000 0.967 304 T CB -0.239 68.652 68.868 0.039 0.000 1.006 304 T HN 0.062 nan 8.240 nan 0.000 0.552 305 M N 0.679 120.221 119.600 -0.098 0.000 2.558 305 M HA 0.252 4.732 4.480 -0.000 0.000 0.255 305 M C -0.290 175.955 176.300 -0.092 0.000 1.113 305 M CA -0.233 54.990 55.300 -0.127 0.000 1.097 305 M CB -1.008 31.471 32.600 -0.202 0.000 1.426 305 M HN 0.345 nan 8.290 nan 0.000 0.488 306 Y N 1.754 122.089 120.300 0.060 0.000 2.717 306 Y HA 0.023 4.573 4.550 -0.000 0.000 0.330 306 Y C -1.647 174.319 175.900 0.110 0.000 1.217 306 Y CA -1.670 56.488 58.100 0.097 0.000 1.506 306 Y CB -0.747 37.785 38.460 0.120 0.000 1.268 306 Y HN 0.111 nan 8.280 nan 0.000 0.561 307 P HA 0.068 nan 4.420 nan 0.000 0.266 307 P C 0.825 178.262 177.300 0.229 0.000 1.195 307 P CA 1.267 64.481 63.100 0.191 0.000 0.768 307 P CB 0.719 32.506 31.700 0.145 0.000 0.838 308 G N 2.335 111.226 108.800 0.153 0.000 2.217 308 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.246 308 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.246 308 G C 0.934 175.909 174.900 0.125 0.000 0.990 308 G CA 0.230 45.410 45.100 0.133 0.000 0.627 308 G HN 0.554 nan 8.290 nan 0.000 0.522 309 I N 1.056 121.730 120.570 0.174 0.000 2.226 309 I HA 0.073 4.243 4.170 -0.000 0.000 0.245 309 I C 2.932 179.147 176.117 0.164 0.000 1.100 309 I CA 2.188 63.611 61.300 0.205 0.000 1.374 309 I CB -0.209 37.951 38.000 0.266 0.000 1.057 309 I HN 0.366 nan 8.210 nan 0.000 0.413 310 A N 0.156 123.049 122.820 0.122 0.000 1.898 310 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 310 A C 1.904 179.533 177.584 0.074 0.000 1.181 310 A CA 2.025 54.120 52.037 0.098 0.000 0.620 310 A CB -0.642 18.404 19.000 0.078 0.000 0.819 310 A HN 0.437 nan 8.150 nan 0.000 0.442 311 D N -0.848 119.583 120.400 0.051 0.000 2.144 311 D HA -0.114 4.525 4.640 -0.000 0.000 0.200 311 D C 2.090 178.387 176.300 -0.006 0.000 0.978 311 D CA 1.340 55.353 54.000 0.022 0.000 0.833 311 D CB -0.225 40.581 40.800 0.010 0.000 0.961 311 D HN 0.399 nan 8.370 nan 0.000 0.470 312 R N 0.229 120.713 120.500 -0.027 0.000 2.075 312 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 312 R C 2.088 178.353 176.300 -0.059 0.000 1.126 312 R CA 0.961 56.979 56.100 -0.137 0.000 0.963 312 R CB -0.361 29.738 30.300 -0.335 0.000 0.858 312 R HN 0.006 nan 8.270 nan 0.000 0.435 313 M N 0.414 120.072 119.600 0.096 0.000 2.080 313 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 313 M C 2.203 178.573 176.300 0.118 0.000 1.068 313 M CA 1.869 57.279 55.300 0.184 0.000 1.109 313 M CB -1.001 31.723 32.600 0.207 0.000 1.342 313 M HN 0.248 nan 8.290 nan 0.000 0.405 314 Q N 0.843 120.690 119.800 0.079 0.000 2.045 314 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 314 Q C 2.003 178.023 176.000 0.033 0.000 0.991 314 Q CA 2.311 58.149 55.803 0.058 0.000 0.851 314 Q CB -0.332 28.431 28.738 0.041 0.000 0.911 314 Q HN 0.433 nan 8.270 nan 0.000 0.418 315 K N -0.606 119.795 120.400 0.002 0.000 2.026 315 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 315 K C 1.878 178.466 176.600 -0.019 0.000 1.048 315 K CA 1.595 57.867 56.287 -0.024 0.000 0.929 315 K CB -0.025 32.440 32.500 -0.059 0.000 0.713 315 K HN 0.260 nan 8.250 nan 0.000 0.439 316 E N 0.620 120.814 120.200 -0.012 0.000 2.107 316 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 316 E C 2.143 178.796 176.600 0.089 0.000 0.982 316 E CA 0.902 57.316 56.400 0.024 0.000 0.809 316 E CB -0.102 29.598 29.700 -0.000 0.000 0.756 316 E HN 0.433 nan 8.360 nan 0.000 0.459 317 I N 1.191 121.831 120.570 0.117 0.000 2.252 317 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 317 I C 2.314 178.460 176.117 0.048 0.000 1.102 317 I CA 1.176 62.556 61.300 0.134 0.000 1.385 317 I CB -0.552 37.573 38.000 0.209 0.000 1.064 317 I HN 0.045 nan 8.210 nan 0.000 0.414 318 T N 1.036 115.601 114.554 0.019 0.000 2.699 318 T HA -0.228 4.121 4.350 -0.000 0.000 0.268 318 T C 1.978 176.649 174.700 -0.049 0.000 1.036 318 T CA 1.658 63.741 62.100 -0.028 0.000 1.147 318 T CB -0.324 68.532 68.868 -0.021 0.000 0.862 318 T HN 0.513 nan 8.240 nan 0.000 0.446 319 A N 0.436 123.232 122.820 -0.041 0.000 2.066 319 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 319 A C 2.195 179.719 177.584 -0.100 0.000 1.157 319 A CA 0.876 52.880 52.037 -0.055 0.000 0.670 319 A CB -0.509 18.468 19.000 -0.038 0.000 0.804 319 A HN 0.494 nan 8.150 nan 0.000 0.453 320 L N -1.162 119.966 121.223 -0.158 0.000 2.249 320 L HA 0.189 4.529 4.340 -0.000 0.000 0.207 320 L C 1.596 178.275 176.870 -0.317 0.000 1.090 320 L CA 0.259 54.874 54.840 -0.375 0.000 0.802 320 L CB -0.320 41.327 42.059 -0.688 0.000 0.947 320 L HN 0.367 nan 8.230 nan 0.000 0.453 321 A N 0.062 122.800 122.820 -0.137 0.000 2.287 321 A HA 0.488 4.807 4.320 -0.000 0.000 0.273 321 A C -2.204 175.331 177.584 -0.082 0.000 1.091 321 A CA -1.128 50.868 52.037 -0.067 0.000 0.817 321 A CB -0.447 18.372 19.000 -0.302 0.000 1.069 321 A HN -0.061 nan 8.150 nan 0.000 0.492 322 P HA 0.068 nan 4.420 nan 0.000 0.266 322 P C 0.938 178.192 177.300 -0.077 0.000 1.195 322 P CA 0.498 63.569 63.100 -0.049 0.000 0.768 322 P CB 0.756 32.440 31.700 -0.026 0.000 0.838 323 S N 0.674 116.345 115.700 -0.048 0.000 2.440 323 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 323 S C 1.364 175.937 174.600 -0.045 0.000 1.010 323 S CA 1.715 59.888 58.200 -0.045 0.000 0.972 323 S CB -1.386 61.797 63.200 -0.028 0.000 0.774 323 S HN 0.597 nan 8.310 nan 0.000 0.501 324 T N -1.897 112.631 114.554 -0.043 0.000 3.107 324 T HA 0.392 4.742 4.350 -0.000 0.000 0.249 324 T C 0.305 174.975 174.700 -0.050 0.000 1.096 324 T CA -0.389 61.690 62.100 -0.035 0.000 1.012 324 T CB -0.379 68.478 68.868 -0.018 0.000 0.977 324 T HN 0.310 nan 8.240 nan 0.000 0.527 325 M N 2.801 122.344 119.600 -0.095 0.000 2.217 325 M HA 0.297 4.777 4.480 -0.000 0.000 0.354 325 M C 0.065 176.300 176.300 -0.109 0.000 1.225 325 M CA -0.589 54.625 55.300 -0.144 0.000 1.137 325 M CB 0.733 33.129 32.600 -0.341 0.000 1.576 325 M HN -0.021 nan 8.290 nan 0.000 0.461 326 K N 5.848 126.215 120.400 -0.055 0.000 2.310 326 K HA 0.263 4.583 4.320 -0.000 0.000 0.290 326 K C -1.371 175.237 176.600 0.013 0.000 1.077 326 K CA -0.284 55.997 56.287 -0.009 0.000 0.922 326 K CB 0.218 32.732 32.500 0.024 0.000 1.057 326 K HN 0.621 nan 8.250 nan 0.000 0.479 327 I N 4.131 124.709 120.570 0.013 0.000 2.354 327 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 327 I C -0.302 175.860 176.117 0.075 0.000 0.989 327 I CA -0.829 60.509 61.300 0.063 0.000 1.188 327 I CB 1.192 39.216 38.000 0.041 0.000 1.342 327 I HN 0.481 nan 8.210 nan 0.000 0.457 328 K N 6.706 127.167 120.400 0.101 0.000 2.541 328 K HA 0.535 4.855 4.320 -0.000 0.000 0.250 328 K C -1.292 175.361 176.600 0.087 0.000 0.950 328 K CA -0.369 55.967 56.287 0.081 0.000 0.805 328 K CB 1.074 33.616 32.500 0.070 0.000 1.166 328 K HN 0.339 nan 8.250 nan 0.000 0.430 329 I N 6.030 126.646 120.570 0.077 0.000 2.321 329 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 329 I C -0.221 175.934 176.117 0.063 0.000 0.998 329 I CA -0.872 60.474 61.300 0.077 0.000 1.227 329 I CB 0.834 38.884 38.000 0.084 0.000 1.368 329 I HN 0.543 nan 8.210 nan 0.000 0.466 330 I N 5.522 126.127 120.570 0.059 0.000 2.354 330 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 330 I C 0.419 176.565 176.117 0.048 0.000 0.989 330 I CA -0.043 61.287 61.300 0.050 0.000 1.188 330 I CB 1.750 39.777 38.000 0.045 0.000 1.342 330 I HN 0.676 nan 8.210 nan 0.000 0.457 331 A N 7.667 130.515 122.820 0.046 0.000 2.893 331 A HA 0.725 5.045 4.320 -0.000 0.000 0.333 331 A C -2.558 175.049 177.584 0.038 0.000 1.152 331 A CA -1.317 50.746 52.037 0.044 0.000 0.782 331 A CB -0.347 18.685 19.000 0.052 0.000 1.108 331 A HN 0.431 nan 8.150 nan 0.000 0.469 332 P HA 0.230 nan 4.420 nan 0.000 0.268 332 P C -2.061 175.260 177.300 0.035 0.000 1.204 332 P CA -1.023 62.099 63.100 0.037 0.000 0.768 332 P CB 0.590 32.314 31.700 0.040 0.000 0.842 333 P HA -0.161 nan 4.420 nan 0.000 0.219 333 P C 0.961 178.285 177.300 0.040 0.000 1.146 333 P CA 1.304 64.424 63.100 0.034 0.000 0.808 333 P CB -0.053 31.669 31.700 0.035 0.000 0.779 334 E N 0.792 121.026 120.200 0.057 0.000 2.437 334 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 334 E C 1.348 177.991 176.600 0.071 0.000 1.054 334 E CA -0.031 56.422 56.400 0.088 0.000 0.874 334 E CB -0.631 29.139 29.700 0.115 0.000 1.011 334 E HN 0.355 nan 8.360 nan 0.000 0.474 335 R N 1.286 121.801 120.500 0.026 0.000 2.293 335 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 335 R C 1.891 178.154 176.300 -0.062 0.000 1.091 335 R CA 1.041 57.142 56.100 0.002 0.000 1.004 335 R CB -0.474 29.827 30.300 0.001 0.000 0.865 335 R HN 0.021 nan 8.270 nan 0.000 0.469 336 K N 0.186 120.498 120.400 -0.147 0.000 2.283 336 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 336 K C 0.081 176.349 176.600 -0.553 0.000 1.048 336 K CA 1.016 57.069 56.287 -0.389 0.000 0.948 336 K CB 0.187 32.360 32.500 -0.545 0.000 0.742 336 K HN 0.325 nan 8.250 nan 0.000 0.458 337 Y N -0.895 119.419 120.300 0.025 0.000 2.717 337 Y HA 0.115 4.665 4.550 -0.001 0.000 0.250 337 Y C 1.563 177.536 175.900 0.120 0.000 1.149 337 Y CA -0.220 57.917 58.100 0.063 0.000 1.211 337 Y CB 0.582 39.060 38.460 0.031 0.000 1.289 337 Y HN 0.070 nan 8.280 nan 0.000 0.552 338 S N -1.607 114.195 115.700 0.171 0.000 2.469 338 S HA -0.116 4.353 4.470 -0.000 0.000 0.238 338 S C 1.727 176.395 174.600 0.114 0.000 0.998 338 S CA 1.138 59.419 58.200 0.135 0.000 0.957 338 S CB -0.775 62.469 63.200 0.074 0.000 0.764 338 S HN 0.182 nan 8.310 nan 0.000 0.514 339 V N 0.286 120.272 119.914 0.119 0.000 2.270 339 V HA -0.101 4.018 4.120 -0.000 0.000 0.245 339 V C 2.152 178.315 176.094 0.114 0.000 1.043 339 V CA 1.842 64.191 62.300 0.082 0.000 1.014 339 V CB -1.085 30.779 31.823 0.070 0.000 0.645 339 V HN 0.731 nan 8.190 nan 0.000 0.447 340 W N 0.570 121.899 121.300 0.048 0.000 2.335 340 W HA -0.214 4.446 4.660 0.000 0.000 0.311 340 W C 2.223 178.758 176.519 0.027 0.000 1.213 340 W CA 2.009 59.378 57.345 0.041 0.000 1.274 340 W CB -0.191 29.307 29.460 0.063 0.000 1.148 340 W HN 0.188 nan 8.180 nan 0.000 0.498 341 I N 0.230 121.014 120.570 0.357 0.000 2.286 341 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 341 I C 2.670 178.782 176.117 -0.008 0.000 1.115 341 I CA 1.513 62.944 61.300 0.218 0.000 1.392 341 I CB -1.233 36.919 38.000 0.254 0.000 1.065 341 I HN 0.152 nan 8.210 nan 0.000 0.418 342 G N 0.455 109.253 108.800 -0.004 0.000 2.422 342 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 342 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 342 G C 1.730 176.553 174.900 -0.128 0.000 1.146 342 G CA 0.833 45.917 45.100 -0.027 0.000 0.769 342 G HN 0.500 nan 8.290 nan 0.000 0.547 343 G N 0.284 108.939 108.800 -0.241 0.000 2.402 343 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 343 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 343 G C 2.067 176.700 174.900 -0.445 0.000 1.162 343 G CA 1.496 46.381 45.100 -0.358 0.000 0.777 343 G HN 0.485 nan 8.290 nan 0.000 0.539 344 S N 0.209 115.575 115.700 -0.556 0.000 2.356 344 S HA -0.081 4.388 4.470 -0.000 0.000 0.223 344 S C 2.421 176.873 174.600 -0.247 0.000 1.032 344 S CA 1.165 59.086 58.200 -0.464 0.000 1.005 344 S CB -0.295 62.605 63.200 -0.500 0.000 0.867 344 S HN 0.362 nan 8.310 nan 0.000 0.449 345 I N 0.845 121.297 120.570 -0.196 0.000 2.163 345 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 345 I C 2.369 178.340 176.117 -0.244 0.000 1.085 345 I CA 1.098 62.303 61.300 -0.158 0.000 1.347 345 I CB -0.367 37.567 38.000 -0.110 0.000 1.044 345 I HN 0.331 nan 8.210 nan 0.000 0.408 346 L N 1.115 122.129 121.223 -0.349 0.000 1.994 346 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 346 L C 2.441 178.836 176.870 -0.791 0.000 1.071 346 L CA 2.206 56.690 54.840 -0.594 0.000 0.745 346 L CB -0.723 40.933 42.059 -0.672 0.000 0.892 346 L HN 0.188 nan 8.230 nan 0.000 0.431 347 A N -2.135 120.302 122.820 -0.638 0.000 2.216 347 A HA -0.060 4.259 4.320 -0.000 0.000 0.214 347 A C 2.258 179.838 177.584 -0.007 0.000 1.160 347 A CA 1.470 53.291 52.037 -0.360 0.000 0.725 347 A CB -0.527 18.428 19.000 -0.076 0.000 0.784 347 A HN 0.517 nan 8.150 nan 0.000 0.472 348 S N -0.695 114.954 115.700 -0.084 0.000 2.470 348 S HA 0.236 4.706 4.470 -0.000 0.000 0.222 348 S C 0.576 175.185 174.600 0.015 0.000 1.024 348 S CA -0.289 57.913 58.200 0.003 0.000 0.931 348 S CB -0.178 63.007 63.200 -0.024 0.000 0.791 348 S HN 0.496 nan 8.310 nan 0.000 0.513 349 L N 2.992 124.192 121.223 -0.038 0.000 2.462 349 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 349 L C 1.588 178.502 176.870 0.072 0.000 1.166 349 L CA -0.432 54.402 54.840 -0.011 0.000 0.880 349 L CB 0.741 42.757 42.059 -0.072 0.000 1.142 349 L HN 0.289 nan 8.230 nan 0.000 0.473 350 S N 0.051 115.785 115.700 0.057 0.000 2.419 350 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 350 S C 1.580 176.218 174.600 0.064 0.000 1.016 350 S CA 1.322 59.566 58.200 0.073 0.000 0.974 350 S CB -0.249 62.979 63.200 0.046 0.000 0.786 350 S HN 0.753 nan 8.310 nan 0.000 0.492 351 T N 0.267 114.846 114.554 0.041 0.000 3.252 351 T HA 0.250 4.599 4.350 -0.000 0.000 0.250 351 T C 0.492 175.209 174.700 0.028 0.000 1.123 351 T CA -0.086 62.027 62.100 0.021 0.000 1.006 351 T CB -0.785 68.083 68.868 -0.001 0.000 0.992 351 T HN 0.536 nan 8.240 nan 0.000 0.547 352 F N 0.431 120.307 119.950 -0.124 0.000 2.717 352 F HA 0.289 4.816 4.527 -0.000 0.000 0.295 352 F C 1.965 177.637 175.800 -0.213 0.000 1.117 352 F CA -0.198 57.658 58.000 -0.240 0.000 1.361 352 F CB 0.315 39.102 39.000 -0.355 0.000 1.112 352 F HN 0.017 nan 8.300 nan 0.000 0.594 353 Q N 0.764 120.542 119.800 -0.036 0.000 2.364 353 Q HA -0.144 4.196 4.340 -0.000 0.000 0.209 353 Q C 1.489 177.546 176.000 0.096 0.000 0.977 353 Q CA 0.875 56.770 55.803 0.154 0.000 0.885 353 Q CB -0.567 28.307 28.738 0.227 0.000 0.941 353 Q HN 0.588 nan 8.270 nan 0.000 0.464 354 Q N -1.086 118.670 119.800 -0.072 0.000 2.222 354 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 354 Q C 1.038 176.965 176.000 -0.122 0.000 0.877 354 Q CA 0.158 55.937 55.803 -0.040 0.000 0.958 354 Q CB 0.165 28.891 28.738 -0.020 0.000 1.075 354 Q HN 0.366 nan 8.270 nan 0.000 0.483 355 M N -1.142 118.231 119.600 -0.378 0.000 2.292 355 M HA 0.246 4.726 4.480 -0.000 0.000 0.286 355 M C -0.616 175.489 176.300 -0.324 0.000 1.002 355 M CA -0.251 54.791 55.300 -0.430 0.000 1.029 355 M CB 0.497 32.663 32.600 -0.725 0.000 1.537 355 M HN 0.052 nan 8.290 nan 0.000 0.543 356 W N 1.860 122.974 121.300 -0.310 0.000 2.187 356 W HA 0.140 4.800 4.660 -0.000 0.000 0.348 356 W C 0.078 176.666 176.519 0.114 0.000 1.282 356 W CA -0.240 57.094 57.345 -0.017 0.000 1.271 356 W CB 0.122 29.576 29.460 -0.010 0.000 1.170 356 W HN -0.018 nan 8.180 nan 0.000 0.583 357 I N 3.374 124.235 120.570 0.485 0.000 2.379 357 I HA 0.052 4.221 4.170 -0.000 0.000 0.290 357 I C 0.743 177.112 176.117 0.420 0.000 1.063 357 I CA -0.315 61.216 61.300 0.385 0.000 1.351 357 I CB 0.124 38.372 38.000 0.413 0.000 1.410 357 I HN 0.350 nan 8.210 nan 0.000 0.505 358 S N 5.113 120.958 115.700 0.243 0.000 2.617 358 S HA 0.230 4.700 4.470 -0.000 0.000 0.269 358 S C 0.947 175.554 174.600 0.012 0.000 1.292 358 S CA -0.720 57.579 58.200 0.166 0.000 1.010 358 S CB 1.681 64.930 63.200 0.083 0.000 0.944 358 S HN 0.725 nan 8.310 nan 0.000 0.536 359 K N 0.534 120.937 120.400 0.004 0.000 2.148 359 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 359 K C 2.358 178.859 176.600 -0.166 0.000 1.050 359 K CA 1.598 57.742 56.287 -0.238 0.000 0.942 359 K CB -0.305 32.213 32.500 0.030 0.000 0.724 359 K HN 0.836 nan 8.250 nan 0.000 0.446 360 Q N 0.817 120.575 119.800 -0.071 0.000 2.124 360 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 360 Q C 1.500 177.456 176.000 -0.073 0.000 0.977 360 Q CA 1.863 57.632 55.803 -0.056 0.000 0.850 360 Q CB 0.019 28.740 28.738 -0.028 0.000 0.901 360 Q HN 0.385 nan 8.270 nan 0.000 0.429 361 E N -0.556 119.606 120.200 -0.064 0.000 2.077 361 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 361 E C 1.733 178.270 176.600 -0.105 0.000 0.989 361 E CA 1.230 57.597 56.400 -0.056 0.000 0.800 361 E CB -0.272 29.427 29.700 -0.001 0.000 0.746 361 E HN 0.475 nan 8.360 nan 0.000 0.452 362 Y N 2.349 122.445 120.300 -0.340 0.000 2.097 362 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 362 Y C 1.838 177.580 175.900 -0.263 0.000 1.152 362 Y CA 1.887 59.732 58.100 -0.426 0.000 1.136 362 Y CB -0.166 37.672 38.460 -1.037 0.000 0.975 362 Y HN -0.025 nan 8.280 nan 0.000 0.498 363 D N 0.072 120.338 120.400 -0.223 0.000 2.158 363 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 363 D C 2.023 178.199 176.300 -0.206 0.000 0.995 363 D CA 1.651 55.534 54.000 -0.195 0.000 0.846 363 D CB -0.119 40.630 40.800 -0.084 0.000 0.941 363 D HN 0.549 nan 8.370 nan 0.000 0.456 364 E N 0.086 120.185 120.200 -0.168 0.000 2.046 364 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 364 E C 2.049 178.556 176.600 -0.155 0.000 0.982 364 E CA 0.727 57.049 56.400 -0.131 0.000 0.800 364 E CB -0.009 29.638 29.700 -0.087 0.000 0.756 364 E HN 0.121 nan 8.360 nan 0.000 0.449 365 S N -0.782 114.806 115.700 -0.187 0.000 2.497 365 S HA 0.288 4.758 4.470 -0.000 0.000 0.218 365 S C 0.808 175.277 174.600 -0.218 0.000 1.023 365 S CA 0.435 58.541 58.200 -0.156 0.000 0.913 365 S CB 1.020 64.164 63.200 -0.094 0.000 0.800 365 S HN 0.483 nan 8.310 nan 0.000 0.505 366 G N 1.902 110.445 108.800 -0.428 0.000 2.828 366 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.463 366 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.463 366 G C -2.462 172.289 174.900 -0.249 0.000 1.394 366 G CA -0.480 44.301 45.100 -0.531 0.000 0.862 366 G HN 0.128 nan 8.290 nan 0.000 0.540 367 P HA -0.091 nan 4.420 nan 0.000 0.217 367 P C 2.059 179.390 177.300 0.051 0.000 1.148 367 P CA 2.435 65.652 63.100 0.195 0.000 0.828 367 P CB -0.124 31.675 31.700 0.165 0.000 0.783 368 S N -1.537 114.171 115.700 0.014 0.000 2.607 368 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 368 S C 1.770 176.358 174.600 -0.019 0.000 0.969 368 S CA 0.004 58.210 58.200 0.010 0.000 0.927 368 S CB -1.475 61.811 63.200 0.142 0.000 0.772 368 S HN 0.109 nan 8.310 nan 0.000 0.533 369 I N 0.910 121.471 120.570 -0.014 0.000 2.567 369 I HA -0.109 4.061 4.170 -0.000 0.000 0.257 369 I C 2.236 178.343 176.117 -0.015 0.000 1.184 369 I CA 0.713 62.017 61.300 0.007 0.000 1.451 369 I CB -0.141 37.876 38.000 0.029 0.000 1.089 369 I HN 0.317 nan 8.210 nan 0.000 0.441 370 V N 1.410 121.257 119.914 -0.112 0.000 2.392 370 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 370 V C 2.356 178.369 176.094 -0.136 0.000 1.059 370 V CA 2.188 64.395 62.300 -0.154 0.000 1.051 370 V CB -0.793 30.909 31.823 -0.202 0.000 0.658 370 V HN 0.523 nan 8.190 nan 0.000 0.455 371 H N 0.989 120.105 119.070 0.076 0.000 2.423 371 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 371 H C 2.372 177.763 175.328 0.105 0.000 1.075 371 H CA 1.860 57.959 56.048 0.085 0.000 1.342 371 H CB -0.180 29.622 29.762 0.067 0.000 1.395 371 H HN 0.620 nan 8.280 nan 0.000 0.530 372 R N 0.462 121.057 120.500 0.159 0.000 2.265 372 R HA 0.096 4.436 4.340 -0.000 0.000 0.194 372 R C 1.481 177.838 176.300 0.095 0.000 0.931 372 R CA 0.178 56.326 56.100 0.080 0.000 1.032 372 R CB 0.302 30.619 30.300 0.027 0.000 0.980 372 R HN -0.034 nan 8.270 nan 0.000 0.497 373 K N 0.498 120.991 120.400 0.154 0.000 2.202 373 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 373 K C 0.063 176.854 176.600 0.319 0.000 1.051 373 K CA 0.492 56.911 56.287 0.221 0.000 0.977 373 K CB 0.618 33.202 32.500 0.141 0.000 0.792 373 K HN 0.110 nan 8.250 nan 0.000 0.469 374 C N 2.890 122.264 119.300 0.122 0.000 2.357 374 C HA 0.461 4.921 4.460 -0.000 0.000 0.300 374 C C 0.020 175.070 174.990 0.100 0.000 1.074 374 C CA -1.399 57.542 59.018 -0.130 0.000 1.566 374 C CB -1.874 25.548 27.740 -0.530 0.000 1.791 374 C HN 0.251 nan 8.230 nan 0.000 0.415 375 F N 0.000 119.977 119.950 0.046 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.066 58.000 0.110 0.000 1.383 375 F CB 0.000 39.094 39.000 0.158 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574