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 2q31_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.709 174.700 0.014 0.000 1.109 5 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 5 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 6 T N 3.086 117.733 114.554 0.155 0.000 2.884 6 T HA 0.711 5.056 4.350 -0.009 0.000 0.298 6 T C 0.276 175.192 174.700 0.361 0.000 0.998 6 T CA 0.250 62.502 62.100 0.254 0.000 1.124 6 T CB 1.212 70.225 68.868 0.242 0.000 0.931 6 T HN 0.583 nan 8.240 nan 0.000 0.531 7 A N 3.357 126.319 122.820 0.237 0.000 2.286 7 A HA 0.728 5.043 4.320 -0.009 0.000 0.286 7 A C -0.055 177.682 177.584 0.254 0.000 1.097 7 A CA -0.670 51.500 52.037 0.220 0.000 0.821 7 A CB 0.280 19.444 19.000 0.274 0.000 1.076 7 A HN 0.826 nan 8.150 nan 0.000 0.490 8 L N 0.343 121.685 121.223 0.199 0.000 2.335 8 L HA 0.735 5.070 4.340 -0.009 0.000 0.268 8 L C -0.847 176.097 176.870 0.124 0.000 1.016 8 L CA -0.952 53.953 54.840 0.108 0.000 0.805 8 L CB 1.821 43.904 42.059 0.039 0.000 1.311 8 L HN 0.384 nan 8.230 nan 0.000 0.456 9 V N 0.467 120.432 119.914 0.086 0.000 2.577 9 V HA 0.153 4.267 4.120 -0.009 0.000 0.294 9 V C -1.199 175.007 176.094 0.187 0.000 1.052 9 V CA -0.520 61.806 62.300 0.043 0.000 0.891 9 V CB 1.778 33.420 31.823 -0.301 0.000 1.017 9 V HN 0.830 nan 8.190 nan 0.000 0.436 10 C N 4.377 123.758 119.300 0.134 0.000 2.294 10 C HA 0.553 5.008 4.460 -0.009 0.000 0.319 10 C C -0.158 174.934 174.990 0.170 0.000 1.164 10 C CA -0.542 58.568 59.018 0.154 0.000 1.497 10 C CB -0.192 27.597 27.740 0.081 0.000 2.061 10 C HN 0.936 nan 8.230 nan 0.000 0.438 11 D N 4.135 124.662 120.400 0.212 0.000 2.365 11 D HA 0.220 4.854 4.640 -0.009 0.000 0.237 11 D C -0.094 176.246 176.300 0.067 0.000 1.190 11 D CA 0.283 54.374 54.000 0.153 0.000 0.867 11 D CB 0.338 41.264 40.800 0.210 0.000 1.050 11 D HN 0.659 nan 8.370 nan 0.000 0.491 12 N N 2.320 121.067 118.700 0.077 0.000 2.414 12 N HA 0.539 5.273 4.740 -0.009 0.000 0.256 12 N C 0.082 175.583 175.510 -0.015 0.000 1.029 12 N CA -0.507 52.552 53.050 0.015 0.000 0.948 12 N CB 1.728 40.265 38.487 0.082 0.000 1.102 12 N HN 0.392 nan 8.380 nan 0.000 0.496 13 G N -0.170 108.593 108.800 -0.062 0.000 2.537 13 G HA2 0.233 4.188 3.960 -0.009 0.000 0.323 13 G HA3 0.233 4.188 3.960 -0.009 0.000 0.323 13 G C 0.446 175.312 174.900 -0.058 0.000 1.207 13 G CA -0.595 44.476 45.100 -0.050 0.000 0.976 13 G HN 0.455 nan 8.290 nan 0.000 0.487 14 S N -0.281 115.391 115.700 -0.045 0.000 2.382 14 S HA -0.068 4.397 4.470 -0.009 0.000 0.228 14 S C 2.221 176.813 174.600 -0.014 0.000 1.027 14 S CA 1.561 59.730 58.200 -0.052 0.000 0.991 14 S CB -0.130 63.023 63.200 -0.077 0.000 0.823 14 S HN 0.798 nan 8.310 nan 0.000 0.469 15 G N 0.422 109.207 108.800 -0.026 0.000 2.599 15 G HA2 0.407 4.361 3.960 -0.009 0.000 0.210 15 G HA3 0.407 4.361 3.960 -0.009 0.000 0.210 15 G C 0.325 175.230 174.900 0.008 0.000 1.177 15 G CA -0.130 44.983 45.100 0.022 0.000 0.835 15 G HN 0.305 nan 8.290 nan 0.000 0.575 16 L N 0.349 121.532 121.223 -0.066 0.000 2.319 16 L HA 0.637 4.971 4.340 -0.009 0.000 0.267 16 L C -1.002 175.727 176.870 -0.235 0.000 1.011 16 L CA -1.104 53.651 54.840 -0.141 0.000 0.818 16 L CB 2.766 44.757 42.059 -0.113 0.000 1.316 16 L HN -0.161 nan 8.230 nan 0.000 0.432 17 V N 1.494 121.124 119.914 -0.473 0.000 2.378 17 V HA 0.336 4.451 4.120 -0.009 0.000 0.288 17 V C -0.577 175.167 176.094 -0.584 0.000 1.016 17 V CA -0.761 61.179 62.300 -0.600 0.000 0.840 17 V CB 1.379 32.587 31.823 -1.026 0.000 0.994 17 V HN 0.540 nan 8.190 nan 0.000 0.431 18 K N 4.183 124.437 120.400 -0.245 0.000 2.299 18 K HA 0.760 5.075 4.320 -0.009 0.000 0.268 18 K C -0.138 176.402 176.600 -0.101 0.000 1.075 18 K CA 0.131 56.317 56.287 -0.168 0.000 0.936 18 K CB 1.575 34.070 32.500 -0.008 0.000 1.228 18 K HN 0.818 nan 8.250 nan 0.000 0.454 19 A N 1.671 124.406 122.820 -0.142 0.000 2.355 19 A HA 0.944 5.259 4.320 -0.009 0.000 0.324 19 A C -0.035 177.469 177.584 -0.133 0.000 1.117 19 A CA -0.224 51.814 52.037 0.001 0.000 0.785 19 A CB 1.472 20.517 19.000 0.075 0.000 1.254 19 A HN 0.664 nan 8.150 nan 0.000 0.453 20 G N -0.524 108.340 108.800 0.107 0.000 2.428 20 G HA2 0.534 4.489 3.960 -0.009 0.000 0.304 20 G HA3 0.534 4.489 3.960 -0.009 0.000 0.304 20 G C -1.476 173.459 174.900 0.059 0.000 1.303 20 G CA -0.696 44.422 45.100 0.031 0.000 0.825 20 G HN 0.519 nan 8.290 nan 0.000 0.484 21 F N 1.037 121.214 119.950 0.379 0.000 2.399 21 F HA 0.682 5.203 4.527 -0.009 0.000 0.328 21 F C 1.036 176.961 175.800 0.209 0.000 1.084 21 F CA -0.186 57.945 58.000 0.219 0.000 1.053 21 F CB 1.900 40.965 39.000 0.109 0.000 1.209 21 F HN 0.611 nan 8.300 nan 0.000 0.502 22 A N 1.260 124.239 122.820 0.264 0.000 2.440 22 A HA 0.479 4.793 4.320 -0.009 0.000 0.251 22 A C 1.108 178.766 177.584 0.124 0.000 1.089 22 A CA 0.579 52.668 52.037 0.086 0.000 0.779 22 A CB -0.556 18.507 19.000 0.106 0.000 1.022 22 A HN 1.478 nan 8.150 nan 0.000 0.492 23 G N 1.999 110.830 108.800 0.052 0.000 2.254 23 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.225 23 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.225 23 G C 0.033 175.006 174.900 0.122 0.000 1.003 23 G CA 0.277 45.421 45.100 0.073 0.000 0.622 23 G HN 0.792 nan 8.290 nan 0.000 0.507 24 D N 0.943 121.480 120.400 0.229 0.000 2.368 24 D HA 0.430 5.065 4.640 -0.009 0.000 0.240 24 D C 1.078 177.572 176.300 0.324 0.000 1.169 24 D CA -0.114 54.066 54.000 0.300 0.000 0.906 24 D CB 0.526 41.596 40.800 0.449 0.000 1.187 24 D HN 0.124 nan 8.370 nan 0.000 0.435 25 D N -0.439 120.101 120.400 0.233 0.000 2.234 25 D HA 0.185 4.820 4.640 -0.009 0.000 0.205 25 D C 0.210 176.667 176.300 0.261 0.000 0.962 25 D CA 0.711 54.831 54.000 0.199 0.000 0.855 25 D CB 0.230 41.089 40.800 0.099 0.000 0.951 25 D HN 0.362 nan 8.370 nan 0.000 0.500 26 A N -0.071 122.837 122.820 0.147 0.000 2.594 26 A HA 0.592 4.907 4.320 -0.009 0.000 0.291 26 A C -2.757 174.305 177.584 -0.870 0.000 1.105 26 A CA -1.322 50.559 52.037 -0.260 0.000 0.694 26 A CB 1.244 20.067 19.000 -0.294 0.000 1.291 26 A HN -0.206 nan 8.150 nan 0.000 0.410 27 P HA 0.283 nan 4.420 nan 0.000 0.275 27 P C -0.047 176.873 177.300 -0.633 0.000 1.227 27 P CA -0.134 62.067 63.100 -1.499 0.000 0.781 27 P CB 0.941 31.652 31.700 -1.649 0.000 0.906 28 R N 1.550 121.840 120.500 -0.349 0.000 2.161 28 R HA 0.228 4.563 4.340 -0.009 0.000 0.213 28 R C 0.734 176.958 176.300 -0.126 0.000 1.055 28 R CA 0.554 56.559 56.100 -0.159 0.000 0.996 28 R CB 0.188 30.486 30.300 -0.004 0.000 0.901 28 R HN 0.518 nan 8.270 nan 0.000 0.456 29 A N 1.091 123.836 122.820 -0.124 0.000 2.331 29 A HA 0.577 4.891 4.320 -0.009 0.000 0.320 29 A C -0.872 176.740 177.584 0.047 0.000 1.138 29 A CA -0.479 51.579 52.037 0.035 0.000 0.790 29 A CB 1.697 20.779 19.000 0.137 0.000 1.206 29 A HN -0.025 nan 8.150 nan 0.000 0.470 30 V N 3.684 123.669 119.914 0.118 0.000 2.532 30 V HA 0.614 4.729 4.120 -0.009 0.000 0.294 30 V C -1.126 175.051 176.094 0.138 0.000 1.036 30 V CA -0.321 61.984 62.300 0.009 0.000 0.876 30 V CB 0.459 32.266 31.823 -0.026 0.000 1.012 30 V HN 0.902 nan 8.190 nan 0.000 0.432 31 F N 4.177 124.116 119.950 -0.019 0.000 2.643 31 F HA 0.941 5.463 4.527 -0.009 0.000 0.314 31 F C -2.942 172.843 175.800 -0.025 0.000 1.096 31 F CA -3.077 54.915 58.000 -0.014 0.000 0.953 31 F CB 1.420 40.422 39.000 0.005 0.000 1.345 31 F HN 0.241 nan 8.300 nan 0.000 0.468 32 P HA 0.095 nan 4.420 nan 0.000 0.271 32 P C -0.546 176.744 177.300 -0.017 0.000 1.218 32 P CA -0.197 62.908 63.100 0.007 0.000 0.780 32 P CB 1.171 32.873 31.700 0.005 0.000 0.901 33 S N 2.306 117.963 115.700 -0.070 0.000 3.812 33 S HA 0.298 4.763 4.470 -0.009 0.000 0.195 33 S C 0.658 175.160 174.600 -0.163 0.000 1.460 33 S CA -0.482 57.662 58.200 -0.093 0.000 1.052 33 S CB -1.348 61.806 63.200 -0.076 0.000 1.385 33 S HN 0.359 nan 8.310 nan 0.000 0.490 34 I N -2.234 118.213 120.570 -0.204 0.000 2.892 34 I HA 0.833 4.998 4.170 -0.009 0.000 0.306 34 I C -1.046 174.935 176.117 -0.227 0.000 1.078 34 I CA -1.337 59.764 61.300 -0.332 0.000 1.032 34 I CB 2.223 39.981 38.000 -0.404 0.000 1.229 34 I HN -0.139 nan 8.210 nan 0.000 0.435 35 V N 2.945 122.724 119.914 -0.225 0.000 2.509 35 V HA 0.518 4.633 4.120 -0.009 0.000 0.289 35 V C 0.488 176.498 176.094 -0.140 0.000 1.026 35 V CA -0.440 61.766 62.300 -0.157 0.000 0.872 35 V CB 1.350 33.100 31.823 -0.123 0.000 1.017 35 V HN 1.020 nan 8.190 nan 0.000 0.436 36 G N 3.863 112.591 108.800 -0.120 0.000 2.403 36 G HA2 0.580 4.535 3.960 -0.009 0.000 0.259 36 G HA3 0.580 4.535 3.960 -0.009 0.000 0.259 36 G C -0.068 174.792 174.900 -0.067 0.000 1.244 36 G CA -0.380 44.664 45.100 -0.094 0.000 0.849 36 G HN 0.636 nan 8.290 nan 0.000 0.532 37 R N 2.891 123.359 120.500 -0.054 0.000 2.984 37 R HA 0.169 4.504 4.340 -0.009 0.000 0.252 37 R C -2.457 173.827 176.300 -0.028 0.000 1.842 37 R CA -0.925 55.152 56.100 -0.038 0.000 1.389 37 R CB 1.854 32.132 30.300 -0.036 0.000 1.454 37 R HN 0.538 nan 8.270 nan 0.000 0.578 67 L N 1.582 122.764 121.223 -0.067 0.000 2.464 67 L HA 0.621 4.956 4.340 -0.009 0.000 0.264 67 L C 0.088 176.875 176.870 -0.138 0.000 1.199 67 L CA -0.355 54.406 54.840 -0.133 0.000 0.818 67 L CB 0.520 42.467 42.059 -0.188 0.000 1.102 67 L HN 0.208 nan 8.230 nan 0.000 0.473 68 K N 1.296 121.565 120.400 -0.218 0.000 2.535 68 K HA 0.345 4.660 4.320 -0.009 0.000 0.250 68 K C -1.759 174.688 176.600 -0.256 0.000 0.948 68 K CA -0.655 55.537 56.287 -0.159 0.000 0.796 68 K CB 1.745 34.189 32.500 -0.094 0.000 1.216 68 K HN 0.253 nan 8.250 nan 0.000 0.432 69 Y N 3.606 123.846 120.300 -0.099 0.000 2.535 69 Y HA 0.172 4.717 4.550 -0.009 0.000 0.349 69 Y C -1.655 174.154 175.900 -0.152 0.000 0.992 69 Y CA -2.006 56.021 58.100 -0.123 0.000 1.248 69 Y CB 0.809 39.195 38.460 -0.124 0.000 1.124 69 Y HN 0.535 nan 8.280 nan 0.000 0.520 70 P HA -0.093 nan 4.420 nan 0.000 0.223 70 P C -0.100 177.088 177.300 -0.187 0.000 1.151 70 P CA 1.282 64.288 63.100 -0.157 0.000 0.787 70 P CB 0.513 32.080 31.700 -0.222 0.000 0.788 71 I N 0.628 121.116 120.570 -0.137 0.000 2.312 71 I HA 0.168 4.333 4.170 -0.009 0.000 0.290 71 I C 0.258 176.300 176.117 -0.125 0.000 1.008 71 I CA -0.410 60.803 61.300 -0.144 0.000 1.226 71 I CB 1.015 38.941 38.000 -0.123 0.000 1.371 71 I HN -0.156 nan 8.210 nan 0.000 0.468 72 E N 5.758 125.861 120.200 -0.161 0.000 2.171 72 E HA 0.320 4.665 4.350 -0.009 0.000 0.271 72 E C -0.548 175.937 176.600 -0.190 0.000 0.916 72 E CA -0.775 55.462 56.400 -0.271 0.000 0.774 72 E CB 1.032 30.545 29.700 -0.312 0.000 1.128 72 E HN 0.501 nan 8.360 nan 0.000 0.403 73 H N 1.564 120.595 119.070 -0.065 0.000 2.690 73 H HA -0.215 4.336 4.556 -0.009 0.000 0.309 73 H C 1.034 176.363 175.328 0.001 0.000 1.138 73 H CA 1.159 57.181 56.048 -0.044 0.000 1.142 73 H CB -1.605 28.131 29.762 -0.045 0.000 1.410 73 H HN 1.089 nan 8.280 nan 0.000 0.409 74 G N -0.932 107.908 108.800 0.066 0.000 2.162 74 G HA2 -0.285 3.669 3.960 -0.009 0.000 0.260 74 G HA3 -0.285 3.669 3.960 -0.009 0.000 0.260 74 G C 0.091 175.011 174.900 0.033 0.000 0.976 74 G CA 0.336 45.470 45.100 0.056 0.000 0.655 74 G HN 0.436 nan 8.290 nan 0.000 0.533 75 I N 0.925 121.500 120.570 0.009 0.000 2.509 75 I HA 0.435 4.600 4.170 -0.009 0.000 0.293 75 I C 0.772 176.818 176.117 -0.118 0.000 1.020 75 I CA -1.779 59.511 61.300 -0.016 0.000 1.088 75 I CB 1.614 39.630 38.000 0.026 0.000 1.267 75 I HN -0.021 nan 8.210 nan 0.000 0.430 76 I N 5.298 125.745 120.570 -0.205 0.000 2.494 76 I HA 0.004 4.169 4.170 -0.009 0.000 0.289 76 I C 1.560 177.344 176.117 -0.555 0.000 1.106 76 I CA 0.190 61.201 61.300 -0.482 0.000 1.369 76 I CB 0.733 38.233 38.000 -0.834 0.000 1.410 76 I HN 0.744 nan 8.210 nan 0.000 0.523 77 T N 1.524 115.818 114.554 -0.434 0.000 3.039 77 T HA 0.054 4.399 4.350 -0.009 0.000 0.250 77 T C 0.819 175.306 174.700 -0.355 0.000 1.052 77 T CA 0.054 61.971 62.100 -0.305 0.000 1.125 77 T CB 0.182 68.950 68.868 -0.166 0.000 0.908 77 T HN 0.440 nan 8.240 nan 0.000 0.473 78 N N -0.370 118.084 118.700 -0.409 0.000 2.407 78 N HA 0.281 5.016 4.740 -0.009 0.000 0.277 78 N C -0.783 174.522 175.510 -0.343 0.000 0.995 78 N CA -0.708 52.178 53.050 -0.274 0.000 0.903 78 N CB 1.410 39.814 38.487 -0.137 0.000 1.218 78 N HN 0.352 nan 8.380 nan 0.000 0.487 79 W N 1.574 122.886 121.300 0.020 0.000 2.539 79 W HA 0.109 4.765 4.660 -0.006 0.000 0.281 79 W C 1.532 178.086 176.519 0.058 0.000 1.220 79 W CA -0.041 57.334 57.345 0.051 0.000 1.332 79 W CB 0.333 29.851 29.460 0.097 0.000 1.095 79 W HN 0.470 nan 8.180 nan 0.000 0.571 80 D N 0.615 121.165 120.400 0.250 0.000 2.144 80 D HA -0.170 4.465 4.640 -0.009 0.000 0.199 80 D C 1.338 177.697 176.300 0.099 0.000 0.984 80 D CA 1.615 55.714 54.000 0.165 0.000 0.834 80 D CB -0.527 40.341 40.800 0.114 0.000 0.955 80 D HN 0.122 nan 8.370 nan 0.000 0.465 81 D N 0.049 120.465 120.400 0.027 0.000 2.097 81 D HA -0.118 4.517 4.640 -0.009 0.000 0.197 81 D C 1.932 178.184 176.300 -0.081 0.000 0.984 81 D CA 0.548 54.526 54.000 -0.037 0.000 0.826 81 D CB -0.321 40.426 40.800 -0.090 0.000 0.973 81 D HN 0.060 nan 8.370 nan 0.000 0.460 82 M N 0.952 120.457 119.600 -0.158 0.000 2.202 82 M HA -0.154 4.321 4.480 -0.009 0.000 0.262 82 M C 1.552 177.671 176.300 -0.301 0.000 1.063 82 M CA 1.505 56.561 55.300 -0.406 0.000 1.097 82 M CB -0.188 32.082 32.600 -0.551 0.000 1.382 82 M HN -0.008 nan 8.290 nan 0.000 0.413 83 E N -0.602 119.698 120.200 0.167 0.000 2.072 83 E HA -0.206 4.139 4.350 -0.009 0.000 0.191 83 E C 1.918 178.808 176.600 0.483 0.000 0.985 83 E CA 1.296 58.038 56.400 0.569 0.000 0.801 83 E CB -0.164 29.832 29.700 0.493 0.000 0.750 83 E HN 0.555 nan 8.360 nan 0.000 0.452 84 K N 0.480 121.018 120.400 0.231 0.000 2.147 84 K HA -0.127 4.188 4.320 -0.009 0.000 0.205 84 K C 2.099 178.816 176.600 0.195 0.000 1.049 84 K CA 0.968 57.366 56.287 0.184 0.000 0.936 84 K CB -0.075 32.458 32.500 0.055 0.000 0.722 84 K HN 0.169 nan 8.250 nan 0.000 0.446 85 I N -0.329 120.276 120.570 0.059 0.000 2.193 85 I HA -0.234 3.930 4.170 -0.009 0.000 0.240 85 I C 2.123 178.299 176.117 0.098 0.000 1.084 85 I CA 0.965 62.277 61.300 0.020 0.000 1.365 85 I CB -0.278 37.611 38.000 -0.185 0.000 1.064 85 I HN 0.286 nan 8.210 nan 0.000 0.410 86 W N 0.749 122.079 121.300 0.051 0.000 2.363 86 W HA -0.202 4.453 4.660 -0.009 0.000 0.296 86 W C 2.678 179.009 176.519 -0.313 0.000 1.212 86 W CA 1.261 58.413 57.345 -0.322 0.000 1.260 86 W CB -1.340 27.861 29.460 -0.431 0.000 1.131 86 W HN 0.358 nan 8.180 nan 0.000 0.530 87 H N -0.778 118.528 119.070 0.393 0.000 2.353 87 H HA -0.195 4.355 4.556 -0.009 0.000 0.300 87 H C 2.041 177.601 175.328 0.387 0.000 1.090 87 H CA 2.355 58.763 56.048 0.600 0.000 1.327 87 H CB -0.429 29.714 29.762 0.635 0.000 1.383 87 H HN 0.167 nan 8.280 nan 0.000 0.508 88 H N 0.068 119.321 119.070 0.305 0.000 2.357 88 H HA -0.074 4.476 4.556 -0.009 0.000 0.301 88 H C 2.068 177.304 175.328 -0.154 0.000 1.082 88 H CA 2.334 58.434 56.048 0.086 0.000 1.342 88 H CB -0.022 29.722 29.762 -0.030 0.000 1.389 88 H HN 0.278 nan 8.280 nan 0.000 0.511 89 T N 0.303 114.773 114.554 -0.140 0.000 2.607 89 T HA -0.191 4.154 4.350 -0.009 0.000 0.267 89 T C 1.643 176.132 174.700 -0.350 0.000 1.049 89 T CA 1.813 63.746 62.100 -0.277 0.000 1.162 89 T CB -0.555 68.145 68.868 -0.281 0.000 0.863 89 T HN 0.188 nan 8.240 nan 0.000 0.424 90 F N 0.150 119.929 119.950 -0.285 0.000 2.084 90 F HA 0.039 4.561 4.527 -0.009 0.000 0.296 90 F C 2.219 177.707 175.800 -0.519 0.000 1.111 90 F CA 0.722 58.417 58.000 -0.508 0.000 1.224 90 F CB -0.991 37.493 39.000 -0.859 0.000 0.991 90 F HN 0.196 nan 8.300 nan 0.000 0.471 91 Y N -0.854 119.433 120.300 -0.022 0.000 2.343 91 Y HA 0.031 4.575 4.550 -0.009 0.000 0.294 91 Y C 2.057 177.864 175.900 -0.155 0.000 1.122 91 Y CA 0.709 58.751 58.100 -0.097 0.000 1.173 91 Y CB -0.893 37.450 38.460 -0.194 0.000 1.077 91 Y HN -0.040 nan 8.280 nan 0.000 0.542 92 N N -0.573 118.023 118.700 -0.174 0.000 2.278 92 N HA -0.072 4.663 4.740 -0.009 0.000 0.181 92 N C 1.587 176.879 175.510 -0.364 0.000 1.023 92 N CA 1.147 53.973 53.050 -0.372 0.000 0.862 92 N CB 0.028 37.959 38.487 -0.926 0.000 1.003 92 N HN 0.171 nan 8.380 nan 0.000 0.431 93 E N 0.636 120.577 120.200 -0.433 0.000 2.022 93 E HA 0.100 4.445 4.350 -0.009 0.000 0.190 93 E C 2.001 178.506 176.600 -0.159 0.000 0.973 93 E CA 0.538 56.750 56.400 -0.314 0.000 0.816 93 E CB -0.481 28.964 29.700 -0.425 0.000 0.781 93 E HN 0.243 nan 8.360 nan 0.000 0.456 94 L N 0.285 121.417 121.223 -0.152 0.000 2.313 94 L HA 0.066 4.400 4.340 -0.009 0.000 0.214 94 L C 0.388 177.267 176.870 0.016 0.000 1.119 94 L CA 0.230 55.016 54.840 -0.091 0.000 0.809 94 L CB -0.198 41.742 42.059 -0.198 0.000 0.933 94 L HN 0.111 nan 8.230 nan 0.000 0.449 95 R N 0.266 120.759 120.500 -0.011 0.000 3.205 95 R HA -0.132 4.203 4.340 -0.009 0.000 0.249 95 R C -0.846 175.506 176.300 0.088 0.000 0.937 95 R CA 0.573 56.702 56.100 0.048 0.000 0.641 95 R CB -2.034 28.298 30.300 0.053 0.000 1.114 95 R HN 0.333 nan 8.270 nan 0.000 0.451 96 V N -3.777 116.167 119.914 0.049 0.000 3.078 96 V HA 0.910 5.024 4.120 -0.009 0.000 0.311 96 V C 0.014 176.105 176.094 -0.005 0.000 1.138 96 V CA -0.686 61.668 62.300 0.090 0.000 1.007 96 V CB 2.336 34.221 31.823 0.103 0.000 1.045 96 V HN 0.272 nan 8.190 nan 0.000 0.432 97 A N 3.394 126.266 122.820 0.086 0.000 2.354 97 A HA 0.712 5.027 4.320 -0.009 0.000 0.281 97 A C -1.165 176.357 177.584 -0.103 0.000 1.174 97 A CA -1.285 50.763 52.037 0.019 0.000 0.828 97 A CB 0.298 19.338 19.000 0.065 0.000 1.099 97 A HN 0.841 nan 8.150 nan 0.000 0.516 98 P HA -0.169 nan 4.420 nan 0.000 0.221 98 P C 0.905 178.033 177.300 -0.285 0.000 1.150 98 P CA 1.194 63.910 63.100 -0.639 0.000 0.800 98 P CB 0.216 31.193 31.700 -1.205 0.000 0.787 99 E N 0.814 120.925 120.200 -0.148 0.000 2.427 99 E HA -0.127 4.217 4.350 -0.009 0.000 0.196 99 E C 1.082 177.620 176.600 -0.104 0.000 1.028 99 E CA 0.779 57.127 56.400 -0.086 0.000 0.864 99 E CB -0.583 29.099 29.700 -0.030 0.000 0.813 99 E HN 0.393 nan 8.360 nan 0.000 0.514 100 E N 0.189 120.309 120.200 -0.135 0.000 2.479 100 E HA 0.079 4.424 4.350 -0.009 0.000 0.193 100 E C -0.195 176.096 176.600 -0.516 0.000 1.049 100 E CA 0.130 56.363 56.400 -0.279 0.000 0.870 100 E CB 0.228 29.753 29.700 -0.291 0.000 0.944 100 E HN 0.294 nan 8.360 nan 0.000 0.492 101 H N 0.065 119.076 119.070 -0.098 0.000 2.856 101 H HA 0.244 4.795 4.556 -0.009 0.000 0.355 101 H C -2.677 172.562 175.328 -0.148 0.000 1.079 101 H CA -2.288 53.707 56.048 -0.087 0.000 1.240 101 H CB 1.863 31.621 29.762 -0.005 0.000 1.701 101 H HN -0.092 nan 8.280 nan 0.000 0.527 102 P HA 0.099 nan 4.420 nan 0.000 0.276 102 P C -0.275 176.996 177.300 -0.048 0.000 1.243 102 P CA -0.122 62.799 63.100 -0.299 0.000 0.768 102 P CB 0.629 31.773 31.700 -0.926 0.000 0.856 103 T N 4.023 118.618 114.554 0.069 0.000 2.829 103 T HA 0.411 4.756 4.350 -0.009 0.000 0.282 103 T C -0.310 174.591 174.700 0.335 0.000 0.990 103 T CA -0.333 61.872 62.100 0.175 0.000 1.028 103 T CB 0.567 69.481 68.868 0.076 0.000 0.951 103 T HN 0.160 nan 8.240 nan 0.000 0.460 104 L N 5.122 126.527 121.223 0.303 0.000 2.277 104 L HA 0.536 4.870 4.340 -0.009 0.000 0.284 104 L C -0.994 175.948 176.870 0.120 0.000 1.028 104 L CA -0.344 54.641 54.840 0.242 0.000 0.835 104 L CB 0.019 42.171 42.059 0.155 0.000 1.215 104 L HN 0.573 nan 8.230 nan 0.000 0.425 105 L N 3.599 124.883 121.223 0.101 0.000 2.360 105 L HA 0.646 4.980 4.340 -0.009 0.000 0.271 105 L C 0.585 177.510 176.870 0.091 0.000 1.057 105 L CA -0.608 54.280 54.840 0.080 0.000 0.803 105 L CB 1.780 43.858 42.059 0.031 0.000 1.207 105 L HN 0.687 nan 8.230 nan 0.000 0.445 106 T N -1.178 113.439 114.554 0.105 0.000 2.940 106 T HA 0.677 5.021 4.350 -0.009 0.000 0.288 106 T C -0.732 174.020 174.700 0.086 0.000 1.033 106 T CA -0.786 61.361 62.100 0.079 0.000 1.033 106 T CB 2.055 70.962 68.868 0.065 0.000 1.079 106 T HN 0.748 nan 8.240 nan 0.000 0.496 107 E N 0.490 120.720 120.200 0.050 0.000 2.366 107 E HA 0.627 4.972 4.350 -0.009 0.000 0.278 107 E C -0.803 175.791 176.600 -0.009 0.000 0.923 107 E CA -1.567 54.859 56.400 0.044 0.000 0.761 107 E CB 1.644 31.377 29.700 0.054 0.000 1.231 107 E HN 0.875 nan 8.360 nan 0.000 0.443 108 A N 2.890 125.699 122.820 -0.019 0.000 2.425 108 A HA 0.409 4.724 4.320 -0.009 0.000 0.242 108 A C -2.187 175.301 177.584 -0.160 0.000 1.077 108 A CA -0.946 51.028 52.037 -0.105 0.000 0.781 108 A CB -0.488 18.492 19.000 -0.034 0.000 1.020 108 A HN 0.507 nan 8.150 nan 0.000 0.494 109 P HA 0.225 nan 4.420 nan 0.000 0.269 109 P C 0.133 177.354 177.300 -0.132 0.000 1.215 109 P CA 0.021 62.973 63.100 -0.247 0.000 0.780 109 P CB 0.177 31.663 31.700 -0.356 0.000 0.898 110 L N -2.435 118.753 121.223 -0.059 0.000 3.839 110 L HA -0.282 4.053 4.340 -0.009 0.000 0.416 110 L C 0.396 177.273 176.870 0.011 0.000 1.195 110 L CA 0.024 54.855 54.840 -0.015 0.000 0.946 110 L CB -1.997 40.065 42.059 0.005 0.000 1.891 110 L HN 0.514 nan 8.230 nan 0.000 0.963 111 N N 1.456 120.162 118.700 0.011 0.000 2.497 111 N HA 0.315 5.049 4.740 -0.009 0.000 0.268 111 N C -2.002 173.541 175.510 0.055 0.000 1.171 111 N CA -1.038 52.038 53.050 0.044 0.000 0.948 111 N CB 0.798 39.315 38.487 0.050 0.000 1.069 111 N HN -0.044 nan 8.380 nan 0.000 0.460 112 P HA -0.019 nan 4.420 nan 0.000 0.266 112 P C 0.333 177.681 177.300 0.079 0.000 1.193 112 P CA -0.002 63.143 63.100 0.075 0.000 0.770 112 P CB 0.586 32.343 31.700 0.096 0.000 0.836 113 K N 2.095 122.531 120.400 0.059 0.000 2.097 113 K HA -0.118 4.196 4.320 -0.009 0.000 0.205 113 K C 1.788 178.425 176.600 0.062 0.000 1.050 113 K CA 1.378 57.696 56.287 0.053 0.000 0.938 113 K CB -0.488 32.035 32.500 0.037 0.000 0.718 113 K HN 0.479 nan 8.250 nan 0.000 0.442 114 A N 1.355 124.215 122.820 0.067 0.000 2.019 114 A HA -0.179 4.136 4.320 -0.009 0.000 0.219 114 A C 1.885 179.520 177.584 0.086 0.000 1.164 114 A CA 1.468 53.541 52.037 0.060 0.000 0.644 114 A CB -0.641 18.396 19.000 0.061 0.000 0.805 114 A HN 0.448 nan 8.150 nan 0.000 0.449 115 N N -0.518 118.282 118.700 0.166 0.000 2.135 115 N HA -0.152 4.583 4.740 -0.009 0.000 0.186 115 N C 2.079 177.753 175.510 0.272 0.000 1.027 115 N CA 1.307 54.549 53.050 0.321 0.000 0.849 115 N CB -0.138 38.537 38.487 0.313 0.000 1.002 115 N HN 0.588 nan 8.380 nan 0.000 0.425 116 R N 1.142 121.741 120.500 0.165 0.000 2.073 116 R HA -0.043 4.292 4.340 -0.009 0.000 0.229 116 R C 1.784 178.128 176.300 0.073 0.000 1.120 116 R CA 1.287 57.459 56.100 0.121 0.000 0.967 116 R CB 0.013 30.354 30.300 0.068 0.000 0.862 116 R HN 0.274 nan 8.270 nan 0.000 0.436 117 E N 0.049 120.279 120.200 0.050 0.000 2.153 117 E HA -0.227 4.118 4.350 -0.009 0.000 0.194 117 E C 1.772 178.368 176.600 -0.006 0.000 0.988 117 E CA 1.105 57.530 56.400 0.041 0.000 0.811 117 E CB 0.074 29.799 29.700 0.042 0.000 0.746 117 E HN 0.096 nan 8.360 nan 0.000 0.466 118 K N 0.822 121.162 120.400 -0.101 0.000 2.103 118 K HA -0.044 4.271 4.320 -0.009 0.000 0.204 118 K C 1.858 178.332 176.600 -0.210 0.000 1.052 118 K CA 1.051 57.149 56.287 -0.315 0.000 0.945 118 K CB 0.013 32.032 32.500 -0.802 0.000 0.722 118 K HN 0.029 nan 8.250 nan 0.000 0.443 119 M N -0.238 119.362 119.600 0.000 0.000 2.067 119 M HA -0.166 4.308 4.480 -0.009 0.000 0.260 119 M C 1.966 178.247 176.300 -0.031 0.000 1.069 119 M CA 2.226 57.614 55.300 0.148 0.000 1.117 119 M CB -0.608 32.130 32.600 0.231 0.000 1.334 119 M HN 0.108 nan 8.290 nan 0.000 0.407 120 T N 0.027 114.555 114.554 -0.042 0.000 2.665 120 T HA -0.282 4.062 4.350 -0.009 0.000 0.268 120 T C 1.700 176.307 174.700 -0.155 0.000 1.035 120 T CA 1.860 63.897 62.100 -0.106 0.000 1.151 120 T CB -0.452 68.430 68.868 0.025 0.000 0.862 120 T HN 0.473 nan 8.240 nan 0.000 0.438 121 Q N 0.378 120.147 119.800 -0.051 0.000 2.045 121 Q HA -0.140 4.195 4.340 -0.009 0.000 0.206 121 Q C 2.341 178.340 176.000 -0.002 0.000 0.991 121 Q CA 1.664 57.474 55.803 0.011 0.000 0.851 121 Q CB -0.367 28.422 28.738 0.085 0.000 0.911 121 Q HN 0.556 nan 8.270 nan 0.000 0.418 122 I N 0.156 120.732 120.570 0.010 0.000 2.286 122 I HA -0.294 3.871 4.170 -0.009 0.000 0.248 122 I C 2.352 178.523 176.117 0.090 0.000 1.115 122 I CA 0.727 62.075 61.300 0.080 0.000 1.392 122 I CB -0.199 37.959 38.000 0.263 0.000 1.065 122 I HN 0.386 nan 8.210 nan 0.000 0.418 123 M N -0.457 119.115 119.600 -0.047 0.000 2.156 123 M HA -0.118 4.357 4.480 -0.009 0.000 0.264 123 M C 2.276 178.464 176.300 -0.186 0.000 1.067 123 M CA 1.873 57.102 55.300 -0.119 0.000 1.131 123 M CB -0.960 31.386 32.600 -0.424 0.000 1.368 123 M HN 0.122 nan 8.290 nan 0.000 0.416 124 F N 0.633 120.476 119.950 -0.179 0.000 2.293 124 F HA -0.070 4.453 4.527 -0.006 0.000 0.297 124 F C 2.309 178.084 175.800 -0.040 0.000 1.089 124 F CA 0.996 58.884 58.000 -0.187 0.000 1.377 124 F CB -0.365 38.302 39.000 -0.554 0.000 1.051 124 F HN 0.284 nan 8.300 nan 0.000 0.511 125 E N -1.207 119.079 120.200 0.143 0.000 2.175 125 E HA -0.015 4.329 4.350 -0.009 0.000 0.195 125 E C 1.960 178.573 176.600 0.021 0.000 0.934 125 E CA 1.228 57.700 56.400 0.120 0.000 0.870 125 E CB -0.167 29.616 29.700 0.137 0.000 0.838 125 E HN 0.196 nan 8.360 nan 0.000 0.474 126 T N 0.516 115.027 114.554 -0.072 0.000 2.937 126 T HA 0.017 4.361 4.350 -0.009 0.000 0.260 126 T C 1.017 175.494 174.700 -0.371 0.000 1.051 126 T CA 0.750 62.687 62.100 -0.270 0.000 1.141 126 T CB -0.058 68.532 68.868 -0.463 0.000 0.879 126 T HN 0.016 nan 8.240 nan 0.000 0.459 127 F N 1.181 121.164 119.950 0.054 0.000 2.653 127 F HA 0.394 4.916 4.527 -0.008 0.000 0.304 127 F C 0.659 176.397 175.800 -0.104 0.000 1.092 127 F CA -0.958 57.025 58.000 -0.029 0.000 1.279 127 F CB -0.539 38.400 39.000 -0.102 0.000 1.044 127 F HN -0.051 nan 8.300 nan 0.000 0.564 128 N N 0.473 119.222 118.700 0.082 0.000 2.696 128 N HA -0.174 4.560 4.740 -0.009 0.000 0.249 128 N C -0.072 175.460 175.510 0.037 0.000 1.090 128 N CA 0.965 54.058 53.050 0.071 0.000 0.716 128 N CB -1.813 36.708 38.487 0.056 0.000 1.020 128 N HN 0.260 nan 8.380 nan 0.000 0.548 129 V N -1.706 118.191 119.914 -0.029 0.000 2.788 129 V HA 0.137 4.251 4.120 -0.009 0.000 0.307 129 V C -0.436 175.677 176.094 0.033 0.000 1.069 129 V CA -0.732 61.504 62.300 -0.107 0.000 1.173 129 V CB 0.746 32.401 31.823 -0.280 0.000 0.925 129 V HN -0.022 nan 8.190 nan 0.000 0.492 130 P HA 0.215 nan 4.420 nan 0.000 0.222 130 P C 0.342 177.713 177.300 0.119 0.000 1.153 130 P CA 1.665 64.789 63.100 0.040 0.000 0.798 130 P CB 0.373 32.033 31.700 -0.067 0.000 0.796 131 A N -1.090 121.754 122.820 0.039 0.000 2.586 131 A HA 0.801 5.116 4.320 -0.009 0.000 0.290 131 A C -1.218 176.380 177.584 0.023 0.000 1.086 131 A CA -0.529 51.589 52.037 0.134 0.000 0.665 131 A CB 1.008 19.970 19.000 -0.063 0.000 1.279 131 A HN 0.097 nan 8.150 nan 0.000 0.423 132 M N -1.147 118.623 119.600 0.285 0.000 3.069 132 M HA 0.811 5.285 4.480 -0.009 0.000 0.274 132 M C -1.404 175.214 176.300 0.529 0.000 1.146 132 M CA -0.470 55.049 55.300 0.364 0.000 0.807 132 M CB 1.084 33.608 32.600 -0.126 0.000 1.621 132 M HN 1.404 nan 8.290 nan 0.000 0.521 133 Y N -0.401 120.042 120.300 0.239 0.000 2.558 133 Y HA 0.749 5.294 4.550 -0.009 0.000 0.333 133 Y C -2.091 173.855 175.900 0.076 0.000 1.125 133 Y CA -0.917 57.258 58.100 0.125 0.000 1.039 133 Y CB 2.044 40.533 38.460 0.049 0.000 1.331 133 Y HN 0.752 nan 8.280 nan 0.000 0.456 134 V N 5.129 124.863 119.914 -0.300 0.000 2.334 134 V HA 0.819 4.934 4.120 -0.009 0.000 0.281 134 V C -0.151 175.890 176.094 -0.090 0.000 1.016 134 V CA -0.312 61.917 62.300 -0.118 0.000 0.832 134 V CB 0.738 32.498 31.823 -0.106 0.000 0.999 134 V HN 0.847 nan 8.190 nan 0.000 0.439 135 A N 5.522 128.409 122.820 0.112 0.000 2.320 135 A HA 0.848 5.163 4.320 -0.009 0.000 0.334 135 A C -0.315 177.304 177.584 0.058 0.000 1.147 135 A CA -0.757 51.372 52.037 0.152 0.000 0.820 135 A CB 0.779 19.866 19.000 0.145 0.000 1.218 135 A HN 0.775 nan 8.150 nan 0.000 0.482 136 I N 2.483 123.079 120.570 0.043 0.000 2.421 136 I HA -0.018 4.146 4.170 -0.009 0.000 0.291 136 I C 1.410 177.503 176.117 -0.040 0.000 1.089 136 I CA 0.060 61.353 61.300 -0.012 0.000 1.354 136 I CB 0.702 38.687 38.000 -0.025 0.000 1.413 136 I HN 0.898 nan 8.210 nan 0.000 0.513 137 Q N 4.841 124.614 119.800 -0.044 0.000 2.047 137 Q HA -0.315 4.020 4.340 -0.009 0.000 0.211 137 Q C 2.318 178.277 176.000 -0.068 0.000 1.005 137 Q CA 2.497 58.275 55.803 -0.043 0.000 0.866 137 Q CB -0.203 28.512 28.738 -0.039 0.000 0.938 137 Q HN 0.922 nan 8.270 nan 0.000 0.414 138 A N 0.209 122.972 122.820 -0.094 0.000 1.908 138 A HA -0.173 4.141 4.320 -0.009 0.000 0.218 138 A C 2.351 179.844 177.584 -0.152 0.000 1.181 138 A CA 1.697 53.672 52.037 -0.102 0.000 0.627 138 A CB -0.793 18.146 19.000 -0.100 0.000 0.818 138 A HN 0.251 nan 8.150 nan 0.000 0.445 139 V N 0.164 119.968 119.914 -0.183 0.000 2.407 139 V HA -0.274 3.841 4.120 -0.009 0.000 0.248 139 V C 2.545 178.335 176.094 -0.507 0.000 1.055 139 V CA 1.952 64.044 62.300 -0.345 0.000 1.049 139 V CB -0.818 30.851 31.823 -0.257 0.000 0.662 139 V HN 0.578 nan 8.190 nan 0.000 0.455 140 L N -0.193 120.900 121.223 -0.217 0.000 2.046 140 L HA -0.159 4.175 4.340 -0.009 0.000 0.208 140 L C 2.632 179.452 176.870 -0.083 0.000 1.077 140 L CA 1.700 56.497 54.840 -0.072 0.000 0.747 140 L CB -0.737 41.307 42.059 -0.026 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 S N 0.132 115.775 115.700 -0.094 0.000 2.383 141 S HA -0.192 4.273 4.470 -0.009 0.000 0.229 141 S C 1.858 176.410 174.600 -0.080 0.000 1.030 141 S CA 1.301 59.468 58.200 -0.056 0.000 1.002 141 S CB -0.336 62.836 63.200 -0.047 0.000 0.829 141 S HN 0.239 nan 8.310 nan 0.000 0.467 142 L N 0.651 121.766 121.223 -0.181 0.000 2.027 142 L HA -0.066 4.269 4.340 -0.009 0.000 0.206 142 L C 1.935 178.735 176.870 -0.116 0.000 1.074 142 L CA 1.771 56.498 54.840 -0.188 0.000 0.745 142 L CB -0.756 41.118 42.059 -0.307 0.000 0.898 142 L HN 0.229 nan 8.230 nan 0.000 0.433 143 Y N -0.148 120.109 120.300 -0.070 0.000 2.224 143 Y HA -0.159 4.385 4.550 -0.009 0.000 0.289 143 Y C 2.585 178.446 175.900 -0.065 0.000 1.146 143 Y CA 0.814 58.863 58.100 -0.085 0.000 1.182 143 Y CB -1.568 36.816 38.460 -0.126 0.000 0.983 143 Y HN 0.292 nan 8.280 nan 0.000 0.524 144 A N 0.029 122.905 122.820 0.093 0.000 1.940 144 A HA -0.237 4.078 4.320 -0.009 0.000 0.219 144 A C 2.479 180.091 177.584 0.047 0.000 1.176 144 A CA 2.313 54.384 52.037 0.057 0.000 0.631 144 A CB -1.136 17.895 19.000 0.052 0.000 0.814 144 A HN 0.509 nan 8.150 nan 0.000 0.446 145 S N -1.716 114.005 115.700 0.034 0.000 2.453 145 S HA 0.306 4.771 4.470 -0.009 0.000 0.231 145 S C 1.377 175.995 174.600 0.031 0.000 1.005 145 S CA 1.246 59.463 58.200 0.028 0.000 0.949 145 S CB -0.487 62.721 63.200 0.014 0.000 0.774 145 S HN 2.070 nan 8.310 nan 0.000 0.510 146 G N 0.698 109.524 108.800 0.042 0.000 2.215 146 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.198 146 G HA3 -0.139 3.816 3.960 -0.009 0.000 0.198 146 G C -0.220 174.703 174.900 0.038 0.000 1.047 146 G CA -0.409 44.715 45.100 0.039 0.000 0.747 146 G HN 0.627 nan 8.290 nan 0.000 0.495 147 R N -0.868 119.662 120.500 0.050 0.000 2.673 147 R HA 0.665 5.000 4.340 -0.009 0.000 0.281 147 R C 1.318 177.643 176.300 0.042 0.000 0.991 147 R CA -0.207 55.909 56.100 0.027 0.000 0.896 147 R CB 1.437 31.736 30.300 -0.002 0.000 1.201 147 R HN 0.291 nan 8.270 nan 0.000 0.457 148 T N -2.868 111.698 114.554 0.020 0.000 3.039 148 T HA 0.085 4.430 4.350 -0.009 0.000 0.250 148 T C 0.690 175.344 174.700 -0.077 0.000 1.052 148 T CA 0.461 62.565 62.100 0.007 0.000 1.125 148 T CB 0.382 69.231 68.868 -0.031 0.000 0.908 148 T HN 0.385 nan 8.240 nan 0.000 0.473 149 T N 1.266 115.787 114.554 -0.055 0.000 2.807 149 T HA 0.708 5.053 4.350 -0.009 0.000 0.279 149 T C -0.169 174.535 174.700 0.007 0.000 0.993 149 T CA -0.192 61.898 62.100 -0.017 0.000 0.970 149 T CB 1.411 70.292 68.868 0.021 0.000 0.950 149 T HN 0.791 nan 8.240 nan 0.000 0.441 150 G N 1.641 110.448 108.800 0.012 0.000 2.358 150 G HA2 0.355 4.310 3.960 -0.009 0.000 0.301 150 G HA3 0.355 4.310 3.960 -0.009 0.000 0.301 150 G C -1.733 173.158 174.900 -0.016 0.000 1.539 150 G CA -1.000 44.102 45.100 0.002 0.000 0.893 150 G HN 0.875 nan 8.290 nan 0.000 0.636 151 I N 1.964 122.523 120.570 -0.018 0.000 2.301 151 I HA 0.540 4.705 4.170 -0.009 0.000 0.292 151 I C -0.027 176.077 176.117 -0.020 0.000 1.046 151 I CA -0.753 60.529 61.300 -0.029 0.000 1.282 151 I CB 0.584 38.554 38.000 -0.051 0.000 1.409 151 I HN 0.285 nan 8.210 nan 0.000 0.484 152 V N 7.919 127.817 119.914 -0.027 0.000 2.686 152 V HA 0.269 4.384 4.120 -0.009 0.000 0.295 152 V C -0.164 175.926 176.094 -0.006 0.000 1.057 152 V CA -0.645 61.641 62.300 -0.024 0.000 1.012 152 V CB 1.605 33.400 31.823 -0.047 0.000 1.006 152 V HN 0.578 nan 8.190 nan 0.000 0.477 153 L N 3.733 124.956 121.223 -0.001 0.000 2.342 153 L HA 0.613 4.947 4.340 -0.009 0.000 0.276 153 L C -0.865 176.006 176.870 0.001 0.000 0.997 153 L CA 0.096 54.938 54.840 0.004 0.000 0.838 153 L CB 1.377 43.437 42.059 0.003 0.000 1.224 153 L HN 0.661 nan 8.230 nan 0.000 0.416 154 D N 2.972 123.381 120.400 0.015 0.000 2.461 154 D HA 0.284 4.919 4.640 -0.009 0.000 0.240 154 D C -1.246 175.065 176.300 0.018 0.000 1.094 154 D CA 0.093 54.101 54.000 0.013 0.000 0.868 154 D CB 1.547 42.357 40.800 0.016 0.000 1.062 154 D HN 0.405 nan 8.370 nan 0.000 0.530 155 S N 2.494 118.186 115.700 -0.013 0.000 2.448 155 S HA 0.699 5.164 4.470 -0.009 0.000 0.320 155 S C 0.454 175.033 174.600 -0.034 0.000 1.071 155 S CA -0.477 57.707 58.200 -0.026 0.000 1.113 155 S CB 0.756 63.932 63.200 -0.039 0.000 0.972 155 S HN 0.498 nan 8.310 nan 0.000 0.465 156 G N 2.672 111.457 108.800 -0.025 0.000 3.022 156 G HA2 0.210 4.165 3.960 -0.009 0.000 0.157 156 G HA3 0.210 4.165 3.960 -0.009 0.000 0.157 156 G C 0.231 175.100 174.900 -0.052 0.000 1.468 156 G CA -0.029 45.047 45.100 -0.041 0.000 1.058 156 G HN 0.635 nan 8.290 nan 0.000 0.581 157 D N -1.851 118.516 120.400 -0.056 0.000 2.380 157 D HA 0.153 4.787 4.640 -0.009 0.000 0.212 157 D C 2.071 178.328 176.300 -0.072 0.000 1.021 157 D CA 1.200 55.158 54.000 -0.070 0.000 0.884 157 D CB 0.139 40.890 40.800 -0.083 0.000 1.001 157 D HN 0.360 nan 8.370 nan 0.000 0.506 158 G N -0.440 108.332 108.800 -0.047 0.000 2.748 158 G HA2 0.336 4.291 3.960 -0.009 0.000 0.204 158 G HA3 0.336 4.291 3.960 -0.009 0.000 0.204 158 G C -0.059 174.901 174.900 0.099 0.000 1.095 158 G CA 0.313 45.407 45.100 -0.010 0.000 0.775 158 G HN 0.182 nan 8.290 nan 0.000 0.531 159 V N 0.059 119.997 119.914 0.041 0.000 3.120 159 V HA 0.695 4.810 4.120 -0.009 0.000 0.303 159 V C -1.524 174.542 176.094 -0.047 0.000 1.238 159 V CA -0.444 61.847 62.300 -0.013 0.000 1.008 159 V CB 2.300 34.135 31.823 0.021 0.000 1.064 159 V HN 0.057 nan 8.190 nan 0.000 0.434 160 T N 3.804 118.256 114.554 -0.169 0.000 2.841 160 T HA 0.728 5.073 4.350 -0.009 0.000 0.283 160 T C -1.384 173.149 174.700 -0.277 0.000 1.000 160 T CA -0.232 61.783 62.100 -0.142 0.000 0.977 160 T CB 1.088 69.873 68.868 -0.139 0.000 0.979 160 T HN 0.811 nan 8.240 nan 0.000 0.446 161 H N 1.218 120.257 119.070 -0.052 0.000 2.806 161 H HA 0.434 4.984 4.556 -0.009 0.000 0.367 161 H C -0.624 174.678 175.328 -0.043 0.000 1.136 161 H CA -0.670 55.350 56.048 -0.046 0.000 1.178 161 H CB 1.353 31.093 29.762 -0.038 0.000 1.718 161 H HN 0.504 nan 8.280 nan 0.000 0.540 162 N N 1.644 120.398 118.700 0.090 0.000 2.469 162 N HA 0.389 5.124 4.740 -0.009 0.000 0.253 162 N C -1.433 174.102 175.510 0.042 0.000 0.970 162 N CA -0.405 52.670 53.050 0.041 0.000 0.940 162 N CB 1.605 40.099 38.487 0.011 0.000 1.128 162 N HN 0.121 nan 8.380 nan 0.000 0.503 163 V N 4.288 124.213 119.914 0.018 0.000 2.325 163 V HA 0.410 4.525 4.120 -0.009 0.000 0.280 163 V C -2.196 173.888 176.094 -0.018 0.000 1.016 163 V CA -1.707 60.591 62.300 -0.004 0.000 0.818 163 V CB 1.180 32.983 31.823 -0.033 0.000 1.019 163 V HN 0.551 nan 8.190 nan 0.000 0.434 164 P HA 0.484 nan 4.420 nan 0.000 0.287 164 P C -0.785 176.525 177.300 0.017 0.000 1.281 164 P CA -0.081 63.013 63.100 -0.010 0.000 0.781 164 P CB 1.286 32.973 31.700 -0.022 0.000 0.903 165 I N 3.860 124.443 120.570 0.022 0.000 2.545 165 I HA 0.380 4.544 4.170 -0.009 0.000 0.292 165 I C -0.803 175.387 176.117 0.121 0.000 1.040 165 I CA -1.060 60.266 61.300 0.043 0.000 1.068 165 I CB 2.109 40.078 38.000 -0.052 0.000 1.251 165 I HN 0.286 nan 8.210 nan 0.000 0.424 166 Y N 4.826 125.140 120.300 0.023 0.000 2.361 166 Y HA 0.285 4.829 4.550 -0.009 0.000 0.337 166 Y C 0.336 176.262 175.900 0.042 0.000 0.965 166 Y CA -0.901 57.221 58.100 0.036 0.000 1.091 166 Y CB 1.208 39.703 38.460 0.059 0.000 1.182 166 Y HN 0.717 nan 8.280 nan 0.000 0.450 167 E N 4.363 124.221 120.200 -0.569 0.000 2.328 167 E HA -0.305 4.040 4.350 -0.009 0.000 0.233 167 E C 1.092 177.445 176.600 -0.412 0.000 1.219 167 E CA 1.014 57.112 56.400 -0.503 0.000 0.717 167 E CB -1.315 28.021 29.700 -0.607 0.000 1.210 167 E HN 1.253 nan 8.360 nan 0.000 0.381 168 G N -1.019 107.624 108.800 -0.261 0.000 2.253 168 G HA2 -0.371 3.584 3.960 -0.009 0.000 0.251 168 G HA3 -0.371 3.584 3.960 -0.009 0.000 0.251 168 G C -0.031 174.727 174.900 -0.237 0.000 0.998 168 G CA 0.477 45.443 45.100 -0.224 0.000 0.621 168 G HN 0.392 nan 8.290 nan 0.000 0.524 169 Y N 1.604 121.924 120.300 0.033 0.000 2.367 169 Y HA 0.598 5.143 4.550 -0.009 0.000 0.342 169 Y C 0.874 176.802 175.900 0.047 0.000 0.979 169 Y CA -0.448 57.684 58.100 0.053 0.000 1.161 169 Y CB 1.404 39.910 38.460 0.076 0.000 1.155 169 Y HN 0.417 nan 8.280 nan 0.000 0.503 170 A N 5.589 128.505 122.820 0.160 0.000 2.444 170 A HA 0.325 4.640 4.320 -0.009 0.000 0.273 170 A C -0.162 177.480 177.584 0.097 0.000 1.136 170 A CA -0.554 51.532 52.037 0.081 0.000 0.799 170 A CB -0.222 18.789 19.000 0.019 0.000 1.081 170 A HN 0.870 nan 8.150 nan 0.000 0.509 171 L N 5.265 126.543 121.223 0.091 0.000 2.456 171 L HA 0.127 4.461 4.340 -0.009 0.000 0.277 171 L C -1.408 175.497 176.870 0.058 0.000 1.124 171 L CA -1.326 53.567 54.840 0.088 0.000 0.880 171 L CB 0.781 42.885 42.059 0.076 0.000 1.192 171 L HN 0.569 nan 8.230 nan 0.000 0.463 172 P HA -0.131 nan 4.420 nan 0.000 0.216 172 P C 1.295 178.550 177.300 -0.075 0.000 1.153 172 P CA 1.183 64.261 63.100 -0.037 0.000 0.844 172 P CB 0.092 31.733 31.700 -0.099 0.000 0.787 173 H N -0.666 118.406 119.070 0.002 0.000 2.521 173 H HA 0.117 4.668 4.556 -0.009 0.000 0.286 173 H C 1.610 176.932 175.328 -0.011 0.000 1.034 173 H CA 1.353 57.398 56.048 -0.005 0.000 1.278 173 H CB -0.109 29.647 29.762 -0.010 0.000 1.386 173 H HN 0.130 nan 8.280 nan 0.000 0.567 174 A N 0.796 123.667 122.820 0.086 0.000 2.195 174 A HA 0.149 4.464 4.320 -0.009 0.000 0.210 174 A C 1.195 178.787 177.584 0.014 0.000 1.165 174 A CA -0.300 51.756 52.037 0.031 0.000 0.806 174 A CB 0.012 19.018 19.000 0.009 0.000 0.847 174 A HN 0.110 nan 8.150 nan 0.000 0.482 175 I N 2.206 122.787 120.570 0.018 0.000 2.683 175 I HA 0.021 4.186 4.170 -0.009 0.000 0.286 175 I C -0.120 176.020 176.117 0.038 0.000 1.175 175 I CA 0.381 61.699 61.300 0.030 0.000 1.429 175 I CB 0.583 38.602 38.000 0.032 0.000 1.371 175 I HN 0.245 nan 8.210 nan 0.000 0.569 176 M N 7.022 126.649 119.600 0.045 0.000 2.436 176 M HA 0.472 4.947 4.480 -0.009 0.000 0.331 176 M C -0.328 175.968 176.300 -0.007 0.000 1.135 176 M CA -0.449 54.858 55.300 0.012 0.000 0.987 176 M CB 1.720 34.313 32.600 -0.011 0.000 1.687 176 M HN 0.543 nan 8.290 nan 0.000 0.445 177 R N 2.009 122.453 120.500 -0.094 0.000 2.778 177 R HA 0.854 5.188 4.340 -0.009 0.000 0.277 177 R C -1.986 174.151 176.300 -0.272 0.000 0.977 177 R CA -0.736 55.181 56.100 -0.306 0.000 0.950 177 R CB 1.726 31.888 30.300 -0.230 0.000 1.165 177 R HN 0.577 nan 8.270 nan 0.000 0.474 178 L N 2.799 123.807 121.223 -0.357 0.000 2.580 178 L HA 0.329 4.664 4.340 -0.009 0.000 0.266 178 L C -1.664 175.035 176.870 -0.284 0.000 0.955 178 L CA -0.299 54.386 54.840 -0.259 0.000 0.886 178 L CB 2.112 44.051 42.059 -0.200 0.000 1.263 178 L HN 0.672 nan 8.230 nan 0.000 0.406 179 D N 5.736 125.955 120.400 -0.301 0.000 3.032 179 D HA 0.294 4.929 4.640 -0.009 0.000 0.241 179 D C -0.468 175.702 176.300 -0.216 0.000 1.196 179 D CA 0.777 54.541 54.000 -0.392 0.000 0.927 179 D CB -0.157 40.276 40.800 -0.612 0.000 1.129 179 D HN 0.360 nan 8.370 nan 0.000 0.458 180 L N 0.527 121.656 121.223 -0.157 0.000 2.541 180 L HA 0.655 4.990 4.340 -0.009 0.000 0.266 180 L C -1.157 175.660 176.870 -0.088 0.000 0.966 180 L CA -0.330 54.444 54.840 -0.110 0.000 0.871 180 L CB 1.127 43.109 42.059 -0.130 0.000 1.232 180 L HN 0.166 nan 8.230 nan 0.000 0.408 181 A N 2.606 125.394 122.820 -0.053 0.000 2.583 181 A HA 0.676 4.991 4.320 -0.009 0.000 0.299 181 A C 0.877 178.450 177.584 -0.018 0.000 1.258 181 A CA 0.102 52.117 52.037 -0.037 0.000 0.682 181 A CB 0.427 19.406 19.000 -0.035 0.000 1.332 181 A HN 0.748 nan 8.150 nan 0.000 0.485 182 G N -0.301 108.490 108.800 -0.014 0.000 2.547 182 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.221 182 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.221 182 G C 1.468 176.356 174.900 -0.019 0.000 1.140 182 G CA 1.633 46.730 45.100 -0.004 0.000 0.760 182 G HN 0.759 nan 8.290 nan 0.000 0.583 183 R N 0.041 120.509 120.500 -0.053 0.000 2.066 183 R HA -0.068 4.267 4.340 -0.009 0.000 0.232 183 R C 2.246 178.522 176.300 -0.041 0.000 1.131 183 R CA 1.527 57.583 56.100 -0.073 0.000 0.955 183 R CB -0.249 29.963 30.300 -0.147 0.000 0.851 183 R HN 0.247 nan 8.270 nan 0.000 0.432 184 D N 0.639 121.021 120.400 -0.030 0.000 2.123 184 D HA -0.191 4.443 4.640 -0.009 0.000 0.196 184 D C 1.981 178.294 176.300 0.022 0.000 0.992 184 D CA 1.207 55.202 54.000 -0.009 0.000 0.833 184 D CB -0.137 40.649 40.800 -0.024 0.000 0.954 184 D HN 0.286 nan 8.370 nan 0.000 0.455 185 L N 0.663 121.900 121.223 0.023 0.000 2.046 185 L HA -0.143 4.192 4.340 -0.009 0.000 0.208 185 L C 2.563 179.474 176.870 0.068 0.000 1.077 185 L CA 1.147 56.025 54.840 0.063 0.000 0.747 185 L CB -0.802 41.308 42.059 0.084 0.000 0.896 185 L HN 0.019 nan 8.230 nan 0.000 0.432 186 T N -0.773 113.795 114.554 0.024 0.000 2.746 186 T HA -0.176 4.169 4.350 -0.009 0.000 0.267 186 T C 1.390 176.076 174.700 -0.024 0.000 1.039 186 T CA 1.622 63.711 62.100 -0.019 0.000 1.142 186 T CB -0.287 68.559 68.868 -0.037 0.000 0.866 186 T HN 0.322 nan 8.240 nan 0.000 0.444 187 D N 0.118 120.522 120.400 0.007 0.000 2.117 187 D HA -0.072 4.563 4.640 -0.009 0.000 0.197 187 D C 1.682 178.011 176.300 0.049 0.000 0.987 187 D CA 0.851 54.864 54.000 0.021 0.000 0.829 187 D CB -0.509 40.309 40.800 0.030 0.000 0.961 187 D HN 0.413 nan 8.370 nan 0.000 0.460 188 Y N 1.143 121.413 120.300 -0.050 0.000 2.181 188 Y HA -0.157 4.388 4.550 -0.009 0.000 0.288 188 Y C 2.052 177.908 175.900 -0.072 0.000 1.146 188 Y CA 0.895 58.962 58.100 -0.054 0.000 1.164 188 Y CB -0.479 37.940 38.460 -0.068 0.000 0.982 188 Y HN -0.041 nan 8.280 nan 0.000 0.515 189 L N 0.213 121.331 121.223 -0.175 0.000 2.046 189 L HA -0.233 4.102 4.340 -0.009 0.000 0.208 189 L C 2.221 178.943 176.870 -0.248 0.000 1.077 189 L CA 1.977 56.651 54.840 -0.277 0.000 0.747 189 L CB -0.860 41.086 42.059 -0.189 0.000 0.896 189 L HN 0.346 nan 8.230 nan 0.000 0.432 190 M N -0.586 118.913 119.600 -0.169 0.000 2.082 190 M HA -0.298 4.177 4.480 -0.009 0.000 0.258 190 M C 2.354 178.628 176.300 -0.043 0.000 1.069 190 M CA 2.311 57.557 55.300 -0.089 0.000 1.102 190 M CB -0.504 32.086 32.600 -0.017 0.000 1.336 190 M HN 0.240 nan 8.290 nan 0.000 0.404 191 K N 1.267 121.612 120.400 -0.092 0.000 2.032 191 K HA -0.180 4.135 4.320 -0.009 0.000 0.209 191 K C 1.717 178.231 176.600 -0.143 0.000 1.048 191 K CA 1.754 57.989 56.287 -0.086 0.000 0.927 191 K CB -0.377 32.082 32.500 -0.069 0.000 0.712 191 K HN 0.556 nan 8.250 nan 0.000 0.441 192 I N -1.323 119.060 120.570 -0.312 0.000 3.291 192 I HA -0.066 4.099 4.170 -0.009 0.000 0.279 192 I C 1.295 177.323 176.117 -0.149 0.000 1.294 192 I CA 0.747 61.870 61.300 -0.296 0.000 1.428 192 I CB -0.009 37.681 38.000 -0.517 0.000 1.070 192 I HN 0.084 nan 8.210 nan 0.000 0.478 193 L N 0.637 121.822 121.223 -0.065 0.000 2.375 193 L HA 0.033 4.367 4.340 -0.009 0.000 0.215 193 L C 2.349 179.318 176.870 0.164 0.000 1.108 193 L CA 0.643 55.556 54.840 0.122 0.000 0.830 193 L CB -0.372 41.805 42.059 0.198 0.000 0.959 193 L HN 0.209 nan 8.230 nan 0.000 0.457 194 T N -0.308 114.297 114.554 0.086 0.000 2.904 194 T HA -0.152 4.193 4.350 -0.009 0.000 0.267 194 T C 1.654 176.345 174.700 -0.015 0.000 1.059 194 T CA 1.362 63.498 62.100 0.060 0.000 1.137 194 T CB -0.091 68.803 68.868 0.044 0.000 0.879 194 T HN 0.547 nan 8.240 nan 0.000 0.467 195 E N 1.506 121.684 120.200 -0.038 0.000 2.274 195 E HA -0.115 4.229 4.350 -0.009 0.000 0.194 195 E C 2.165 178.706 176.600 -0.098 0.000 0.996 195 E CA 0.635 57.001 56.400 -0.057 0.000 0.840 195 E CB -0.210 29.461 29.700 -0.049 0.000 0.772 195 E HN 0.345 nan 8.360 nan 0.000 0.491 196 R N 0.322 120.738 120.500 -0.140 0.000 2.307 196 R HA 0.006 4.341 4.340 -0.009 0.000 0.199 196 R C 0.920 176.969 176.300 -0.418 0.000 1.000 196 R CA 0.876 56.821 56.100 -0.259 0.000 1.023 196 R CB 0.038 30.174 30.300 -0.274 0.000 0.908 196 R HN 0.396 nan 8.270 nan 0.000 0.473 197 G N -1.157 107.458 108.800 -0.308 0.000 2.184 197 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.206 197 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.206 197 G C -0.169 174.611 174.900 -0.200 0.000 0.995 197 G CA -0.190 44.755 45.100 -0.258 0.000 0.651 197 G HN 0.308 nan 8.290 nan 0.000 0.511 198 Y N 0.629 120.933 120.300 0.006 0.000 2.299 198 Y HA 0.558 5.102 4.550 -0.009 0.000 0.335 198 Y C 1.220 177.066 175.900 -0.091 0.000 1.287 198 Y CA 0.217 58.295 58.100 -0.036 0.000 1.424 198 Y CB 1.527 40.069 38.460 0.137 0.000 1.326 198 Y HN 0.108 nan 8.280 nan 0.000 0.567 199 S N 2.264 117.898 115.700 -0.110 0.000 2.060 199 S HA 0.401 4.866 4.470 -0.009 0.000 0.156 199 S C -1.440 172.990 174.600 -0.283 0.000 1.690 199 S CA -0.624 57.493 58.200 -0.138 0.000 1.238 199 S CB -0.899 62.232 63.200 -0.114 0.000 1.150 199 S HN 0.477 nan 8.310 nan 0.000 0.437 200 F N 2.700 122.670 119.950 0.033 0.000 2.335 200 F HA 0.399 4.921 4.527 -0.009 0.000 0.365 200 F C 0.925 176.726 175.800 0.001 0.000 1.122 200 F CA -0.367 57.635 58.000 0.003 0.000 1.151 200 F CB 1.316 40.304 39.000 -0.021 0.000 1.282 200 F HN 0.258 nan 8.300 nan 0.000 0.513 201 V N -0.131 119.856 119.914 0.121 0.000 3.103 201 V HA 0.028 4.143 4.120 -0.009 0.000 0.229 201 V C 1.060 177.194 176.094 0.067 0.000 1.304 201 V CA 0.304 62.651 62.300 0.077 0.000 1.298 201 V CB 0.363 32.209 31.823 0.038 0.000 1.093 201 V HN 0.618 nan 8.190 nan 0.000 0.489 202 T N 1.004 115.593 114.554 0.058 0.000 2.802 202 T HA 0.073 4.418 4.350 -0.009 0.000 0.305 202 T C 1.627 176.365 174.700 0.062 0.000 1.053 202 T CA 0.819 62.948 62.100 0.049 0.000 1.058 202 T CB 1.272 70.162 68.868 0.035 0.000 0.988 202 T HN 0.662 nan 8.240 nan 0.000 0.539 203 T N 1.092 115.676 114.554 0.051 0.000 2.904 203 T HA 0.038 4.383 4.350 -0.009 0.000 0.267 203 T C 2.211 176.945 174.700 0.056 0.000 1.059 203 T CA 0.929 63.062 62.100 0.054 0.000 1.137 203 T CB -0.593 68.305 68.868 0.050 0.000 0.879 203 T HN 0.638 nan 8.240 nan 0.000 0.467 204 A N 2.033 124.884 122.820 0.051 0.000 1.902 204 A HA -0.077 4.237 4.320 -0.009 0.000 0.217 204 A C 2.313 179.943 177.584 0.076 0.000 1.181 204 A CA 1.548 53.617 52.037 0.053 0.000 0.623 204 A CB -0.676 18.349 19.000 0.042 0.000 0.818 204 A HN 0.636 nan 8.150 nan 0.000 0.443 205 E N -0.896 119.365 120.200 0.102 0.000 2.150 205 E HA -0.179 4.166 4.350 -0.009 0.000 0.193 205 E C 2.224 178.919 176.600 0.157 0.000 0.985 205 E CA 0.897 57.408 56.400 0.185 0.000 0.814 205 E CB -0.146 29.695 29.700 0.237 0.000 0.752 205 E HN 0.604 nan 8.360 nan 0.000 0.466 206 R N 1.100 121.657 120.500 0.095 0.000 2.105 206 R HA -0.182 4.152 4.340 -0.009 0.000 0.239 206 R C 1.851 178.148 176.300 -0.006 0.000 1.135 206 R CA 1.351 57.471 56.100 0.033 0.000 0.967 206 R CB 0.111 30.433 30.300 0.036 0.000 0.861 206 R HN 0.060 nan 8.270 nan 0.000 0.442 207 E N 0.533 120.747 120.200 0.022 0.000 2.106 207 E HA -0.178 4.166 4.350 -0.009 0.000 0.192 207 E C 2.038 178.635 176.600 -0.007 0.000 0.984 207 E CA 1.168 57.576 56.400 0.013 0.000 0.806 207 E CB -0.165 29.556 29.700 0.035 0.000 0.750 207 E HN 0.513 nan 8.360 nan 0.000 0.458 208 I N 0.644 121.220 120.570 0.010 0.000 2.315 208 I HA -0.205 3.960 4.170 -0.009 0.000 0.248 208 I C 2.311 178.299 176.117 -0.214 0.000 1.117 208 I CA 0.706 62.004 61.300 -0.004 0.000 1.404 208 I CB -0.258 37.814 38.000 0.120 0.000 1.071 208 I HN -0.083 nan 8.210 nan 0.000 0.419 209 V N 0.890 120.620 119.914 -0.308 0.000 2.667 209 V HA -0.202 3.912 4.120 -0.009 0.000 0.252 209 V C 2.594 178.523 176.094 -0.275 0.000 1.065 209 V CA 1.523 63.544 62.300 -0.466 0.000 1.083 209 V CB -0.807 30.719 31.823 -0.495 0.000 0.692 209 V HN 0.416 nan 8.190 nan 0.000 0.468 210 R N 0.460 120.866 120.500 -0.157 0.000 2.066 210 R HA -0.202 4.133 4.340 -0.009 0.000 0.232 210 R C 2.167 178.414 176.300 -0.090 0.000 1.131 210 R CA 2.101 58.143 56.100 -0.096 0.000 0.955 210 R CB -0.447 29.823 30.300 -0.051 0.000 0.851 210 R HN 0.529 nan 8.270 nan 0.000 0.432 211 D N 0.439 120.795 120.400 -0.074 0.000 2.116 211 D HA -0.184 4.451 4.640 -0.009 0.000 0.193 211 D C 1.917 178.181 176.300 -0.060 0.000 0.998 211 D CA 1.692 55.683 54.000 -0.015 0.000 0.836 211 D CB -0.127 40.723 40.800 0.084 0.000 0.951 211 D HN 0.335 nan 8.370 nan 0.000 0.449 212 I N 0.312 120.719 120.570 -0.272 0.000 2.091 212 I HA -0.295 3.870 4.170 -0.009 0.000 0.239 212 I C 2.622 178.650 176.117 -0.150 0.000 1.061 212 I CA 1.401 62.468 61.300 -0.387 0.000 1.317 212 I CB -0.439 37.161 38.000 -0.666 0.000 1.031 212 I HN 0.082 nan 8.210 nan 0.000 0.401 213 K N 1.096 121.417 120.400 -0.131 0.000 2.059 213 K HA -0.271 4.044 4.320 -0.009 0.000 0.212 213 K C 1.921 178.553 176.600 0.054 0.000 1.050 213 K CA 2.117 58.402 56.287 -0.004 0.000 0.927 213 K CB -0.104 32.396 32.500 0.001 0.000 0.714 213 K HN 0.429 nan 8.250 nan 0.000 0.447 214 E N -0.220 119.971 120.200 -0.015 0.000 2.107 214 E HA -0.113 4.232 4.350 -0.009 0.000 0.191 214 E C 2.112 178.721 176.600 0.016 0.000 0.982 214 E CA 0.665 57.042 56.400 -0.039 0.000 0.809 214 E CB 0.162 29.830 29.700 -0.054 0.000 0.756 214 E HN 0.214 nan 8.360 nan 0.000 0.459 215 K N 0.528 120.956 120.400 0.047 0.000 2.021 215 K HA 0.005 4.320 4.320 -0.009 0.000 0.205 215 K C 2.219 178.884 176.600 0.109 0.000 1.047 215 K CA 0.850 57.190 56.287 0.088 0.000 0.943 215 K CB -0.034 32.559 32.500 0.155 0.000 0.725 215 K HN 0.154 nan 8.250 nan 0.000 0.439 216 L N 0.237 121.528 121.223 0.112 0.000 2.362 216 L HA 0.093 4.428 4.340 -0.009 0.000 0.204 216 L C 1.256 178.262 176.870 0.227 0.000 1.060 216 L CA -0.243 54.684 54.840 0.146 0.000 0.827 216 L CB -0.135 41.993 42.059 0.115 0.000 1.027 216 L HN -0.017 nan 8.230 nan 0.000 0.474 217 C N 0.607 120.033 119.300 0.210 0.000 2.745 217 C HA 0.061 4.516 4.460 -0.009 0.000 0.402 217 C C 0.113 175.356 174.990 0.421 0.000 1.261 217 C CA -0.095 59.074 59.018 0.251 0.000 1.908 217 C CB -1.086 26.785 27.740 0.219 0.000 2.707 217 C HN 0.420 nan 8.230 nan 0.000 0.672 218 Y N -2.238 118.166 120.300 0.174 0.000 2.677 218 Y HA 0.610 5.155 4.550 -0.009 0.000 0.334 218 Y C -1.182 174.785 175.900 0.113 0.000 1.196 218 Y CA -1.392 56.813 58.100 0.176 0.000 1.059 218 Y CB 0.490 39.033 38.460 0.139 0.000 1.315 218 Y HN 0.245 nan 8.280 nan 0.000 0.455 219 V N 2.841 122.874 119.914 0.198 0.000 2.348 219 V HA 0.648 4.763 4.120 -0.009 0.000 0.270 219 V C 0.513 176.673 176.094 0.110 0.000 1.037 219 V CA -0.309 62.040 62.300 0.082 0.000 0.872 219 V CB 0.328 32.253 31.823 0.169 0.000 1.002 219 V HN 0.966 nan 8.190 nan 0.000 0.464 220 A N 4.501 127.312 122.820 -0.016 0.000 2.488 220 A HA 0.317 4.631 4.320 -0.009 0.000 0.249 220 A C 1.089 178.632 177.584 -0.069 0.000 1.083 220 A CA -0.245 51.760 52.037 -0.054 0.000 0.768 220 A CB 0.181 18.981 19.000 -0.333 0.000 1.017 220 A HN 0.874 nan 8.150 nan 0.000 0.496 221 L N 1.515 122.710 121.223 -0.047 0.000 2.042 221 L HA -0.049 4.286 4.340 -0.009 0.000 0.210 221 L C 0.481 177.299 176.870 -0.087 0.000 1.076 221 L CA 2.341 57.140 54.840 -0.068 0.000 0.749 221 L CB -0.209 41.826 42.059 -0.040 0.000 0.893 221 L HN 0.800 nan 8.230 nan 0.000 0.432 222 D N -2.904 117.447 120.400 -0.081 0.000 2.757 222 D HA 0.126 4.761 4.640 -0.009 0.000 0.249 222 D C 0.381 176.658 176.300 -0.038 0.000 1.168 222 D CA -0.515 53.459 54.000 -0.044 0.000 0.870 222 D CB 1.035 41.809 40.800 -0.042 0.000 1.411 222 D HN 0.006 nan 8.370 nan 0.000 0.525 223 F N 2.927 122.823 119.950 -0.089 0.000 2.060 223 F HA 0.003 4.525 4.527 -0.009 0.000 0.295 223 F C 1.935 177.737 175.800 0.003 0.000 1.120 223 F CA 1.520 59.505 58.000 -0.026 0.000 1.205 223 F CB 0.093 39.139 39.000 0.076 0.000 0.986 223 F HN 0.514 nan 8.300 nan 0.000 0.470 224 E N 0.132 120.365 120.200 0.055 0.000 2.033 224 E HA -0.290 4.055 4.350 -0.009 0.000 0.199 224 E C 1.962 178.487 176.600 -0.124 0.000 1.011 224 E CA 1.667 58.044 56.400 -0.039 0.000 0.815 224 E CB -0.320 29.412 29.700 0.053 0.000 0.755 224 E HN 0.384 nan 8.360 nan 0.000 0.451 225 N N 0.726 119.367 118.700 -0.098 0.000 2.060 225 N HA -0.218 4.516 4.740 -0.009 0.000 0.195 225 N C 1.737 177.142 175.510 -0.175 0.000 1.028 225 N CA 1.352 54.336 53.050 -0.110 0.000 0.861 225 N CB -0.442 37.990 38.487 -0.092 0.000 1.029 225 N HN 0.149 nan 8.380 nan 0.000 0.428 226 E N 0.185 120.200 120.200 -0.308 0.000 2.051 226 E HA -0.013 4.332 4.350 -0.009 0.000 0.192 226 E C 1.905 178.327 176.600 -0.297 0.000 0.991 226 E CA 0.939 57.041 56.400 -0.497 0.000 0.799 226 E CB -0.113 28.893 29.700 -1.156 0.000 0.748 226 E HN 0.192 nan 8.360 nan 0.000 0.449 227 M N -0.134 119.315 119.600 -0.252 0.000 2.149 227 M HA -0.137 4.338 4.480 -0.009 0.000 0.261 227 M C 2.277 178.553 176.300 -0.039 0.000 1.064 227 M CA 1.612 56.876 55.300 -0.061 0.000 1.102 227 M CB -1.054 31.380 32.600 -0.276 0.000 1.369 227 M HN 0.230 nan 8.290 nan 0.000 0.408 228 A N -0.325 122.451 122.820 -0.073 0.000 1.969 228 A HA -0.108 4.207 4.320 -0.009 0.000 0.218 228 A C 2.273 179.842 177.584 -0.025 0.000 1.169 228 A CA 2.007 54.020 52.037 -0.039 0.000 0.635 228 A CB -0.949 18.026 19.000 -0.042 0.000 0.810 228 A HN 0.481 nan 8.150 nan 0.000 0.445 229 T N 0.170 114.703 114.554 -0.036 0.000 2.821 229 T HA 0.044 4.389 4.350 -0.009 0.000 0.267 229 T C 2.183 176.896 174.700 0.021 0.000 1.046 229 T CA 1.346 63.437 62.100 -0.016 0.000 1.139 229 T CB -0.317 68.530 68.868 -0.035 0.000 0.871 229 T HN 0.567 nan 8.240 nan 0.000 0.454 230 A N 1.264 124.117 122.820 0.054 0.000 1.930 230 A HA 0.293 4.608 4.320 -0.009 0.000 0.217 230 A C 2.574 180.183 177.584 0.042 0.000 1.175 230 A CA 1.540 53.627 52.037 0.085 0.000 0.627 230 A CB -0.865 18.227 19.000 0.153 0.000 0.815 230 A HN 0.488 nan 8.150 nan 0.000 0.443 231 A N 0.108 122.942 122.820 0.024 0.000 1.968 231 A HA 0.002 4.317 4.320 -0.009 0.000 0.217 231 A C 2.453 180.043 177.584 0.010 0.000 1.169 231 A CA 2.073 54.117 52.037 0.012 0.000 0.638 231 A CB -0.615 18.388 19.000 0.006 0.000 0.812 231 A HN 0.839 nan 8.150 nan 0.000 0.446 232 S N -0.620 115.084 115.700 0.008 0.000 2.427 232 S HA 0.119 4.583 4.470 -0.009 0.000 0.224 232 S C 1.118 175.723 174.600 0.008 0.000 1.047 232 S CA 0.651 58.854 58.200 0.005 0.000 0.953 232 S CB -0.531 62.669 63.200 0.000 0.000 0.824 232 S HN 0.859 nan 8.310 nan 0.000 0.502 233 S N 1.131 116.839 115.700 0.013 0.000 2.751 233 S HA 0.667 5.132 4.470 -0.009 0.000 0.310 233 S C 0.085 174.701 174.600 0.026 0.000 1.128 233 S CA -0.092 58.118 58.200 0.016 0.000 0.931 233 S CB 1.606 64.812 63.200 0.012 0.000 1.177 233 S HN 0.553 nan 8.310 nan 0.000 0.530 234 S N -0.512 115.204 115.700 0.027 0.000 2.651 234 S HA 0.203 4.668 4.470 -0.009 0.000 0.246 234 S C 1.171 175.794 174.600 0.038 0.000 1.039 234 S CA 0.122 58.344 58.200 0.036 0.000 1.013 234 S CB -0.522 62.697 63.200 0.031 0.000 0.861 234 S HN 0.889 nan 8.310 nan 0.000 0.485 235 S N 1.779 117.500 115.700 0.034 0.000 2.414 235 S HA 0.131 4.596 4.470 -0.009 0.000 0.227 235 S C 1.470 176.094 174.600 0.040 0.000 1.022 235 S CA 0.208 58.424 58.200 0.027 0.000 0.958 235 S CB -0.778 62.429 63.200 0.012 0.000 0.797 235 S HN 0.571 nan 8.310 nan 0.000 0.493 236 L N 1.265 122.532 121.223 0.072 0.000 2.599 236 L HA 0.261 4.596 4.340 -0.009 0.000 0.230 236 L C 0.495 177.448 176.870 0.137 0.000 1.141 236 L CA 0.234 55.148 54.840 0.123 0.000 0.877 236 L CB -0.482 41.710 42.059 0.223 0.000 1.009 236 L HN 0.372 nan 8.230 nan 0.000 0.447 237 E N 1.228 121.486 120.200 0.096 0.000 2.343 237 E HA 0.288 4.633 4.350 -0.009 0.000 0.269 237 E C -0.248 176.404 176.600 0.087 0.000 1.047 237 E CA -0.176 56.279 56.400 0.092 0.000 0.874 237 E CB 1.100 30.844 29.700 0.074 0.000 1.033 237 E HN -0.070 nan 8.360 nan 0.000 0.409 238 K N 1.231 121.689 120.400 0.096 0.000 2.501 238 K HA 0.335 4.649 4.320 -0.009 0.000 0.252 238 K C -1.005 175.658 176.600 0.106 0.000 0.934 238 K CA -0.597 55.747 56.287 0.094 0.000 0.797 238 K CB 2.299 34.864 32.500 0.107 0.000 1.270 238 K HN 0.353 nan 8.250 nan 0.000 0.431 239 S N 1.435 117.193 115.700 0.097 0.000 2.586 239 S HA 0.403 4.868 4.470 -0.009 0.000 0.274 239 S C -0.923 173.766 174.600 0.149 0.000 1.281 239 S CA -0.411 57.852 58.200 0.106 0.000 1.035 239 S CB 0.454 63.694 63.200 0.066 0.000 0.962 239 S HN 0.496 nan 8.310 nan 0.000 0.512 240 Y N 1.401 121.704 120.300 0.006 0.000 2.354 240 Y HA 0.328 4.873 4.550 -0.009 0.000 0.330 240 Y C -0.510 175.387 175.900 -0.006 0.000 1.011 240 Y CA -0.629 57.467 58.100 -0.007 0.000 1.099 240 Y CB 1.063 39.505 38.460 -0.029 0.000 1.179 240 Y HN 0.695 nan 8.280 nan 0.000 0.442 241 E N 6.740 126.647 120.200 -0.488 0.000 2.180 241 E HA 0.294 4.639 4.350 -0.009 0.000 0.283 241 E C -0.986 175.368 176.600 -0.411 0.000 1.061 241 E CA -0.325 55.877 56.400 -0.331 0.000 0.861 241 E CB 0.595 30.142 29.700 -0.255 0.000 1.056 241 E HN 0.755 nan 8.360 nan 0.000 0.407 242 L N 6.174 127.362 121.223 -0.058 0.000 2.453 242 L HA 0.142 4.476 4.340 -0.009 0.000 0.261 242 L C -1.406 175.472 176.870 0.015 0.000 1.179 242 L CA -1.633 53.262 54.840 0.091 0.000 0.813 242 L CB 0.346 42.490 42.059 0.141 0.000 1.110 242 L HN 0.560 nan 8.230 nan 0.000 0.466 243 P HA -0.213 nan 4.420 nan 0.000 0.218 243 P C 0.472 177.778 177.300 0.011 0.000 1.152 243 P CA 1.361 64.477 63.100 0.027 0.000 0.857 243 P CB -0.057 31.676 31.700 0.054 0.000 0.787 244 D N -2.419 117.992 120.400 0.018 0.000 2.325 244 D HA 0.093 4.728 4.640 -0.009 0.000 0.234 244 D C 1.460 177.760 176.300 0.000 0.000 1.122 244 D CA 0.573 54.578 54.000 0.008 0.000 0.850 244 D CB -0.685 40.120 40.800 0.010 0.000 0.921 244 D HN 0.284 nan 8.370 nan 0.000 0.513 245 G N 0.940 109.735 108.800 -0.009 0.000 2.383 245 G HA2 -0.344 3.611 3.960 -0.009 0.000 0.229 245 G HA3 -0.344 3.611 3.960 -0.009 0.000 0.229 245 G C 0.328 175.221 174.900 -0.012 0.000 1.089 245 G CA 0.170 45.260 45.100 -0.017 0.000 0.640 245 G HN 0.667 nan 8.290 nan 0.000 0.510 246 Q N 0.976 120.778 119.800 0.003 0.000 2.386 246 Q HA 0.527 4.862 4.340 -0.009 0.000 0.282 246 Q C -0.043 175.970 176.000 0.022 0.000 1.050 246 Q CA -0.004 55.809 55.803 0.015 0.000 0.918 246 Q CB 1.339 30.091 28.738 0.024 0.000 1.266 246 Q HN 0.420 nan 8.270 nan 0.000 0.423 247 V N 4.040 123.973 119.914 0.032 0.000 2.612 247 V HA 0.603 4.718 4.120 -0.009 0.000 0.301 247 V C 0.242 176.384 176.094 0.080 0.000 1.046 247 V CA -0.715 61.611 62.300 0.045 0.000 0.946 247 V CB 1.115 32.958 31.823 0.033 0.000 1.003 247 V HN 0.860 nan 8.190 nan 0.000 0.459 248 I N 0.264 120.896 120.570 0.103 0.000 2.969 248 I HA 0.805 4.970 4.170 -0.009 0.000 0.307 248 I C -0.587 175.614 176.117 0.140 0.000 1.149 248 I CA -0.431 60.937 61.300 0.112 0.000 1.008 248 I CB 2.762 40.719 38.000 -0.073 0.000 1.232 248 I HN 0.455 nan 8.210 nan 0.000 0.435 249 T N 5.031 119.710 114.554 0.208 0.000 2.856 249 T HA 0.711 5.056 4.350 -0.009 0.000 0.283 249 T C -0.428 174.394 174.700 0.203 0.000 1.008 249 T CA -0.468 61.737 62.100 0.176 0.000 0.997 249 T CB 1.649 70.605 68.868 0.147 0.000 0.992 249 T HN 0.675 nan 8.240 nan 0.000 0.454 250 I N -0.682 119.966 120.570 0.130 0.000 2.582 250 I HA 0.877 5.042 4.170 -0.009 0.000 0.292 250 I C 0.257 176.418 176.117 0.073 0.000 1.066 250 I CA -0.836 60.524 61.300 0.099 0.000 1.053 250 I CB 1.945 39.965 38.000 0.034 0.000 1.241 250 I HN 0.696 nan 8.210 nan 0.000 0.421 251 G N 4.214 113.039 108.800 0.041 0.000 2.601 251 G HA2 0.014 3.969 3.960 -0.009 0.000 0.214 251 G HA3 0.014 3.969 3.960 -0.009 0.000 0.214 251 G C 0.742 175.644 174.900 0.003 0.000 2.067 251 G CA 0.536 45.667 45.100 0.052 0.000 0.774 251 G HN 0.743 nan 8.290 nan 0.000 0.729 252 N N 1.294 119.919 118.700 -0.125 0.000 2.459 252 N HA -0.011 4.724 4.740 -0.009 0.000 0.181 252 N C 1.485 176.491 175.510 -0.840 0.000 1.046 252 N CA 1.403 54.128 53.050 -0.541 0.000 0.904 252 N CB -0.326 37.895 38.487 -0.444 0.000 0.964 252 N HN 0.393 nan 8.380 nan 0.000 0.444 253 E N 0.920 120.868 120.200 -0.420 0.000 2.160 253 E HA -0.087 4.258 4.350 -0.009 0.000 0.195 253 E C 1.871 178.255 176.600 -0.360 0.000 0.991 253 E CA 0.895 57.074 56.400 -0.368 0.000 0.810 253 E CB -0.187 29.378 29.700 -0.224 0.000 0.742 253 E HN 0.446 nan 8.360 nan 0.000 0.466 254 R N -0.225 120.113 120.500 -0.271 0.000 2.119 254 R HA -0.188 4.147 4.340 -0.009 0.000 0.246 254 R C 1.993 178.086 176.300 -0.344 0.000 1.146 254 R CA 1.976 57.988 56.100 -0.146 0.000 0.962 254 R CB -0.476 29.920 30.300 0.160 0.000 0.863 254 R HN 0.430 nan 8.270 nan 0.000 0.442 255 F N -1.717 117.940 119.950 -0.488 0.000 2.717 255 F HA 0.370 4.892 4.527 -0.009 0.000 0.297 255 F C 1.736 177.390 175.800 -0.242 0.000 1.113 255 F CA -0.551 57.109 58.000 -0.567 0.000 1.319 255 F CB -0.063 38.464 39.000 -0.787 0.000 1.097 255 F HN -0.316 nan 8.300 nan 0.000 0.595 256 R N 0.220 120.386 120.500 -0.557 0.000 2.090 256 R HA -0.071 4.263 4.340 -0.009 0.000 0.228 256 R C 2.367 178.558 176.300 -0.181 0.000 1.110 256 R CA 1.317 57.256 56.100 -0.268 0.000 0.973 256 R CB -0.979 29.117 30.300 -0.340 0.000 0.869 256 R HN 0.573 nan 8.270 nan 0.000 0.440 257 C N 1.950 121.150 119.300 -0.166 0.000 2.455 257 C HA 0.008 4.463 4.460 -0.009 0.000 0.281 257 C C -0.504 174.394 174.990 -0.154 0.000 1.237 257 C CA 0.731 59.737 59.018 -0.020 0.000 1.726 257 C CB -1.033 26.648 27.740 -0.099 0.000 2.068 257 C HN 0.277 nan 8.230 nan 0.000 0.466 258 P HA -0.096 nan 4.420 nan 0.000 0.225 258 P C 1.128 178.288 177.300 -0.233 0.000 1.148 258 P CA 1.661 64.428 63.100 -0.555 0.000 0.779 258 P CB -0.313 30.764 31.700 -1.037 0.000 0.780 259 E N 0.298 120.406 120.200 -0.153 0.000 2.153 259 E HA -0.122 4.223 4.350 -0.009 0.000 0.194 259 E C 1.688 178.231 176.600 -0.096 0.000 0.988 259 E CA 1.485 57.849 56.400 -0.060 0.000 0.811 259 E CB -1.236 28.340 29.700 -0.206 0.000 0.746 259 E HN 0.142 nan 8.360 nan 0.000 0.466 260 T N 0.882 115.291 114.554 -0.242 0.000 2.778 260 T HA -0.190 4.155 4.350 -0.009 0.000 0.269 260 T C 1.735 176.333 174.700 -0.169 0.000 1.050 260 T CA 1.332 63.291 62.100 -0.235 0.000 1.137 260 T CB -0.262 68.373 68.868 -0.390 0.000 0.860 260 T HN 0.180 nan 8.240 nan 0.000 0.468 261 L N -0.640 120.461 121.223 -0.204 0.000 2.083 261 L HA -0.028 4.307 4.340 -0.009 0.000 0.209 261 L C 2.125 178.710 176.870 -0.474 0.000 1.083 261 L CA 1.398 56.033 54.840 -0.342 0.000 0.752 261 L CB -0.539 41.253 42.059 -0.445 0.000 0.899 261 L HN 0.247 nan 8.230 nan 0.000 0.433 262 F N -1.155 118.658 119.950 -0.229 0.000 2.569 262 F HA 0.029 4.551 4.527 -0.008 0.000 0.295 262 F C 1.330 176.989 175.800 -0.235 0.000 1.115 262 F CA 0.153 57.936 58.000 -0.362 0.000 1.450 262 F CB 0.177 38.971 39.000 -0.344 0.000 1.107 262 F HN 0.014 nan 8.300 nan 0.000 0.563 263 Q N 0.159 119.981 119.800 0.037 0.000 2.891 263 Q HA 0.312 4.646 4.340 -0.009 0.000 0.242 263 Q C -2.349 173.660 176.000 0.014 0.000 0.959 263 Q CA -2.009 53.816 55.803 0.036 0.000 0.707 263 Q CB 1.256 30.042 28.738 0.079 0.000 1.283 263 Q HN -0.117 nan 8.270 nan 0.000 0.480 264 P HA -0.123 nan 4.420 nan 0.000 0.225 264 P C 0.846 178.089 177.300 -0.095 0.000 1.148 264 P CA 1.130 64.174 63.100 -0.094 0.000 0.779 264 P CB 0.296 31.934 31.700 -0.103 0.000 0.780 265 S N -1.789 113.845 115.700 -0.111 0.000 2.469 265 S HA -0.156 4.309 4.470 -0.009 0.000 0.238 265 S C 1.762 176.257 174.600 -0.174 0.000 0.998 265 S CA 0.666 58.777 58.200 -0.148 0.000 0.957 265 S CB -1.819 61.273 63.200 -0.180 0.000 0.764 265 S HN 0.049 nan 8.310 nan 0.000 0.514 266 F N 2.297 122.126 119.950 -0.202 0.000 2.236 266 F HA 0.016 4.538 4.527 -0.009 0.000 0.302 266 F C 1.754 177.401 175.800 -0.255 0.000 1.073 266 F CA 1.242 59.096 58.000 -0.243 0.000 1.336 266 F CB -0.194 38.567 39.000 -0.398 0.000 1.040 266 F HN 0.372 nan 8.300 nan 0.000 0.507 267 I N -3.346 117.163 120.570 -0.102 0.000 3.762 267 I HA 0.529 4.694 4.170 -0.009 0.000 0.333 267 I C 1.014 177.104 176.117 -0.046 0.000 1.566 267 I CA 0.232 61.481 61.300 -0.085 0.000 1.129 267 I CB 0.073 37.976 38.000 -0.162 0.000 1.218 267 I HN 0.073 nan 8.210 nan 0.000 0.456 268 G N 2.039 110.810 108.800 -0.048 0.000 2.176 268 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.252 268 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.252 268 G C -0.033 174.834 174.900 -0.055 0.000 1.024 268 G CA 0.137 45.211 45.100 -0.045 0.000 0.755 268 G HN 0.488 nan 8.290 nan 0.000 0.507 269 M N 0.823 120.380 119.600 -0.071 0.000 2.066 269 M HA 0.260 4.734 4.480 -0.009 0.000 0.340 269 M C 1.281 177.538 176.300 -0.072 0.000 1.053 269 M CA -0.365 54.891 55.300 -0.072 0.000 0.983 269 M CB 1.031 33.580 32.600 -0.085 0.000 1.520 269 M HN 0.407 nan 8.290 nan 0.000 0.428 270 E N 0.627 120.791 120.200 -0.060 0.000 2.526 270 E HA 0.061 4.406 4.350 -0.009 0.000 0.198 270 E C -0.164 176.407 176.600 -0.048 0.000 1.091 270 E CA -0.009 56.359 56.400 -0.053 0.000 0.880 270 E CB 0.054 29.728 29.700 -0.044 0.000 0.873 270 E HN 0.420 nan 8.360 nan 0.000 0.527 271 S N 0.983 116.649 115.700 -0.056 0.000 2.600 271 S HA 0.405 4.870 4.470 -0.009 0.000 0.265 271 S C 0.343 174.920 174.600 -0.038 0.000 1.325 271 S CA -0.362 57.807 58.200 -0.053 0.000 1.002 271 S CB 1.168 64.323 63.200 -0.075 0.000 0.921 271 S HN 0.468 nan 8.310 nan 0.000 0.554 272 A N 1.135 123.943 122.820 -0.019 0.000 2.313 272 A HA 0.631 4.946 4.320 -0.009 0.000 0.261 272 A C 0.881 178.468 177.584 0.004 0.000 1.090 272 A CA -0.105 51.944 52.037 0.020 0.000 0.807 272 A CB -0.438 18.591 19.000 0.048 0.000 1.055 272 A HN 0.878 nan 8.150 nan 0.000 0.492 273 G N -1.005 107.831 108.800 0.060 0.000 2.621 273 G HA2 0.385 4.339 3.960 -0.009 0.000 0.271 273 G HA3 0.385 4.339 3.960 -0.009 0.000 0.271 273 G C 0.973 175.820 174.900 -0.088 0.000 1.236 273 G CA 0.051 45.100 45.100 -0.084 0.000 0.958 273 G HN 1.191 nan 8.290 nan 0.000 0.512 274 I N -2.196 118.186 120.570 -0.313 0.000 2.439 274 I HA -0.063 4.101 4.170 -0.009 0.000 0.251 274 I C 2.238 178.356 176.117 0.002 0.000 1.139 274 I CA 1.548 62.715 61.300 -0.222 0.000 1.438 274 I CB -0.547 37.216 38.000 -0.394 0.000 1.085 274 I HN 0.554 nan 8.210 nan 0.000 0.427 275 H N 1.154 120.237 119.070 0.023 0.000 2.423 275 H HA 0.017 4.568 4.556 -0.009 0.000 0.297 275 H C 1.666 177.073 175.328 0.132 0.000 1.075 275 H CA 1.605 57.741 56.048 0.146 0.000 1.342 275 H CB -1.074 28.846 29.762 0.263 0.000 1.395 275 H HN 0.504 nan 8.280 nan 0.000 0.530 276 E N 0.204 120.754 120.200 0.583 0.000 2.051 276 E HA -0.083 4.262 4.350 -0.009 0.000 0.189 276 E C 2.259 178.988 176.600 0.216 0.000 0.979 276 E CA 1.577 58.136 56.400 0.264 0.000 0.803 276 E CB 0.080 29.913 29.700 0.222 0.000 0.761 276 E HN 0.722 nan 8.360 nan 0.000 0.451 277 T N -1.138 113.507 114.554 0.151 0.000 2.833 277 T HA -0.123 4.222 4.350 -0.009 0.000 0.269 277 T C 2.016 176.756 174.700 0.067 0.000 1.054 277 T CA 1.523 63.668 62.100 0.074 0.000 1.135 277 T CB -0.539 68.339 68.868 0.015 0.000 0.869 277 T HN -0.034 nan 8.240 nan 0.000 0.466 278 T N 0.754 115.368 114.554 0.099 0.000 2.777 278 T HA -0.024 4.320 4.350 -0.009 0.000 0.266 278 T C 1.447 176.199 174.700 0.087 0.000 1.040 278 T CA 1.252 63.399 62.100 0.080 0.000 1.141 278 T CB -0.524 68.409 68.868 0.109 0.000 0.868 278 T HN 0.537 nan 8.240 nan 0.000 0.444 279 Y N 2.866 123.188 120.300 0.035 0.000 2.133 279 Y HA -0.155 4.390 4.550 -0.009 0.000 0.287 279 Y C 2.257 178.156 175.900 -0.002 0.000 1.134 279 Y CA 1.264 59.383 58.100 0.032 0.000 1.133 279 Y CB -0.571 37.927 38.460 0.063 0.000 0.987 279 Y HN 0.099 nan 8.280 nan 0.000 0.502 280 N N -0.160 118.549 118.700 0.014 0.000 2.061 280 N HA -0.249 4.486 4.740 -0.009 0.000 0.193 280 N C 2.206 177.639 175.510 -0.128 0.000 1.030 280 N CA 1.624 54.626 53.050 -0.080 0.000 0.856 280 N CB -1.051 37.446 38.487 0.017 0.000 1.023 280 N HN 0.405 nan 8.380 nan 0.000 0.424 281 S N 0.743 116.395 115.700 -0.080 0.000 2.365 281 S HA -0.078 4.387 4.470 -0.009 0.000 0.225 281 S C 2.016 176.531 174.600 -0.142 0.000 1.039 281 S CA 0.937 59.088 58.200 -0.081 0.000 1.033 281 S CB -0.305 62.864 63.200 -0.050 0.000 0.887 281 S HN 0.270 nan 8.310 nan 0.000 0.447 282 I N 1.137 121.573 120.570 -0.223 0.000 2.286 282 I HA -0.162 4.003 4.170 -0.009 0.000 0.248 282 I C 2.246 178.191 176.117 -0.287 0.000 1.115 282 I CA 1.012 62.125 61.300 -0.312 0.000 1.392 282 I CB -0.292 37.377 38.000 -0.551 0.000 1.065 282 I HN 0.373 nan 8.210 nan 0.000 0.418 283 M N 0.107 119.502 119.600 -0.341 0.000 2.394 283 M HA -0.089 4.385 4.480 -0.009 0.000 0.264 283 M C 1.754 177.957 176.300 -0.161 0.000 1.073 283 M CA 1.288 56.421 55.300 -0.279 0.000 1.111 283 M CB -0.832 31.539 32.600 -0.381 0.000 1.401 283 M HN 0.107 nan 8.290 nan 0.000 0.448 284 K N -0.309 120.011 120.400 -0.133 0.000 2.487 284 K HA 0.093 4.407 4.320 -0.009 0.000 0.192 284 K C 0.843 177.402 176.600 -0.067 0.000 1.027 284 K CA 0.145 56.386 56.287 -0.077 0.000 1.054 284 K CB -0.252 32.221 32.500 -0.045 0.000 0.824 284 K HN 0.332 nan 8.250 nan 0.000 0.510 285 C N 1.054 120.299 119.300 -0.091 0.000 2.517 285 C HA 0.220 4.675 4.460 -0.009 0.000 0.357 285 C C 0.943 175.879 174.990 -0.091 0.000 1.485 285 C CA -1.069 57.898 59.018 -0.085 0.000 2.148 285 C CB 0.650 28.330 27.740 -0.101 0.000 2.019 285 C HN 0.396 nan 8.230 nan 0.000 0.576 286 D N -0.229 120.109 120.400 -0.103 0.000 2.372 286 D HA 0.090 4.724 4.640 -0.009 0.000 0.243 286 D C 0.799 177.044 176.300 -0.092 0.000 1.121 286 D CA -0.133 53.805 54.000 -0.103 0.000 0.898 286 D CB 0.395 41.114 40.800 -0.135 0.000 1.202 286 D HN 0.515 nan 8.370 nan 0.000 0.428 287 I N 1.878 122.409 120.570 -0.066 0.000 2.454 287 I HA -0.244 3.921 4.170 -0.009 0.000 0.254 287 I C 0.752 176.850 176.117 -0.033 0.000 1.156 287 I CA 1.130 62.407 61.300 -0.039 0.000 1.433 287 I CB 0.140 38.127 38.000 -0.022 0.000 1.082 287 I HN 0.377 nan 8.210 nan 0.000 0.432 288 D N 0.937 121.302 120.400 -0.058 0.000 2.144 288 D HA -0.174 4.460 4.640 -0.009 0.000 0.199 288 D C 2.003 178.274 176.300 -0.048 0.000 0.984 288 D CA 1.832 55.802 54.000 -0.051 0.000 0.834 288 D CB -0.224 40.531 40.800 -0.075 0.000 0.955 288 D HN 0.617 nan 8.370 nan 0.000 0.465 289 I N -2.201 118.311 120.570 -0.097 0.000 3.419 289 I HA 0.138 4.302 4.170 -0.009 0.000 0.286 289 I C 1.809 177.913 176.117 -0.022 0.000 1.268 289 I CA 0.085 61.342 61.300 -0.072 0.000 1.414 289 I CB 0.011 37.907 38.000 -0.173 0.000 1.074 289 I HN -0.222 nan 8.210 nan 0.000 0.457 290 R N 1.837 122.322 120.500 -0.024 0.000 2.083 290 R HA -0.157 4.178 4.340 -0.009 0.000 0.237 290 R C 2.116 178.494 176.300 0.130 0.000 1.137 290 R CA 1.717 57.805 56.100 -0.020 0.000 0.951 290 R CB -0.403 29.913 30.300 0.027 0.000 0.851 290 R HN 0.225 nan 8.270 nan 0.000 0.434 291 K N 0.758 121.262 120.400 0.174 0.000 2.089 291 K HA -0.179 4.136 4.320 -0.009 0.000 0.210 291 K C 1.465 178.168 176.600 0.173 0.000 1.048 291 K CA 2.048 58.456 56.287 0.201 0.000 0.926 291 K CB -0.251 32.316 32.500 0.113 0.000 0.714 291 K HN 0.219 nan 8.250 nan 0.000 0.448 292 D N -0.533 119.935 120.400 0.112 0.000 2.213 292 D HA -0.011 4.623 4.640 -0.009 0.000 0.205 292 D C 1.676 178.023 176.300 0.078 0.000 0.961 292 D CA 0.573 54.631 54.000 0.097 0.000 0.853 292 D CB 0.005 40.865 40.800 0.100 0.000 0.967 292 D HN 0.058 nan 8.370 nan 0.000 0.496 293 L N -0.313 120.929 121.223 0.031 0.000 2.005 293 L HA -0.181 4.153 4.340 -0.009 0.000 0.207 293 L C 2.111 178.977 176.870 -0.008 0.000 1.072 293 L CA 1.111 55.929 54.840 -0.037 0.000 0.744 293 L CB -0.625 41.341 42.059 -0.155 0.000 0.895 293 L HN 0.048 nan 8.230 nan 0.000 0.433 294 Y N 0.342 120.668 120.300 0.042 0.000 2.151 294 Y HA -0.293 4.252 4.550 -0.008 0.000 0.284 294 Y C 2.602 178.531 175.900 0.048 0.000 1.166 294 Y CA 1.390 59.522 58.100 0.053 0.000 1.163 294 Y CB -0.796 37.698 38.460 0.056 0.000 0.974 294 Y HN 0.162 nan 8.280 nan 0.000 0.511 295 A N -0.658 122.289 122.820 0.211 0.000 2.209 295 A HA -0.034 4.281 4.320 -0.009 0.000 0.212 295 A C 0.494 178.134 177.584 0.093 0.000 1.158 295 A CA 0.813 52.928 52.037 0.131 0.000 0.742 295 A CB -0.336 18.727 19.000 0.105 0.000 0.790 295 A HN 0.365 nan 8.150 nan 0.000 0.472 296 N N 1.371 120.121 118.700 0.083 0.000 2.752 296 N HA 0.111 4.846 4.740 -0.009 0.000 0.260 296 N C -1.558 173.978 175.510 0.043 0.000 1.562 296 N CA -0.215 52.868 53.050 0.054 0.000 0.788 296 N CB 0.522 39.034 38.487 0.041 0.000 1.192 296 N HN 0.192 nan 8.380 nan 0.000 0.503 297 N N 1.222 119.956 118.700 0.057 0.000 2.767 297 N HA 0.160 4.894 4.740 -0.009 0.000 0.238 297 N C -0.056 175.478 175.510 0.040 0.000 1.083 297 N CA -0.057 53.024 53.050 0.051 0.000 0.964 297 N CB 1.655 40.191 38.487 0.082 0.000 1.252 297 N HN 0.069 nan 8.380 nan 0.000 0.512 298 V N 2.640 122.566 119.914 0.020 0.000 2.775 298 V HA 0.300 4.414 4.120 -0.009 0.000 0.299 298 V C 0.709 176.811 176.094 0.013 0.000 1.062 298 V CA -0.009 62.299 62.300 0.013 0.000 1.063 298 V CB 1.193 33.011 31.823 -0.007 0.000 0.994 298 V HN 0.449 nan 8.190 nan 0.000 0.483 299 M N 3.611 123.220 119.600 0.015 0.000 2.259 299 M HA 0.452 4.927 4.480 -0.009 0.000 0.304 299 M C -0.466 175.833 176.300 -0.002 0.000 1.019 299 M CA 0.042 55.349 55.300 0.011 0.000 0.922 299 M CB 1.930 34.546 32.600 0.026 0.000 1.600 299 M HN 0.706 nan 8.290 nan 0.000 0.433 300 S N 1.618 117.311 115.700 -0.012 0.000 2.671 300 S HA 0.959 5.424 4.470 -0.009 0.000 0.299 300 S C -0.406 174.170 174.600 -0.040 0.000 1.116 300 S CA 0.341 58.526 58.200 -0.024 0.000 0.912 300 S CB 1.994 65.181 63.200 -0.022 0.000 1.130 300 S HN 1.135 nan 8.310 nan 0.000 0.501 301 G N 0.513 109.274 108.800 -0.065 0.000 2.767 301 G HA2 0.005 3.960 3.960 -0.009 0.000 0.686 301 G HA3 0.005 3.960 3.960 -0.009 0.000 0.686 301 G C 0.792 175.617 174.900 -0.125 0.000 1.213 301 G CA -0.064 44.983 45.100 -0.090 0.000 0.803 301 G HN 1.452 nan 8.290 nan 0.000 0.603 302 G N 0.004 108.703 108.800 -0.168 0.000 2.462 302 G HA2 -0.031 3.924 3.960 -0.009 0.000 0.220 302 G HA3 -0.031 3.924 3.960 -0.009 0.000 0.220 302 G C 1.776 176.539 174.900 -0.229 0.000 1.121 302 G CA 2.201 47.176 45.100 -0.208 0.000 0.758 302 G HN 1.250 nan 8.290 nan 0.000 0.559 303 T N 0.782 115.235 114.554 -0.168 0.000 2.962 303 T HA -0.086 4.258 4.350 -0.009 0.000 0.270 303 T C 2.504 177.150 174.700 -0.090 0.000 1.088 303 T CA 1.678 63.689 62.100 -0.149 0.000 1.127 303 T CB -0.298 68.556 68.868 -0.022 0.000 0.883 303 T HN 0.570 nan 8.240 nan 0.000 0.493 304 T N -0.524 113.989 114.554 -0.069 0.000 3.219 304 T HA 0.184 4.528 4.350 -0.009 0.000 0.249 304 T C 1.495 176.180 174.700 -0.025 0.000 1.099 304 T CA -0.029 62.071 62.100 -0.001 0.000 0.988 304 T CB -0.282 68.585 68.868 -0.002 0.000 0.999 304 T HN 0.089 nan 8.240 nan 0.000 0.550 305 M N 0.530 120.039 119.600 -0.151 0.000 2.561 305 M HA 0.260 4.735 4.480 -0.009 0.000 0.238 305 M C -0.319 175.925 176.300 -0.093 0.000 1.131 305 M CA -0.311 54.906 55.300 -0.137 0.000 1.046 305 M CB -0.938 31.544 32.600 -0.196 0.000 1.532 305 M HN 0.350 nan 8.290 nan 0.000 0.497 306 Y N 2.144 122.470 120.300 0.043 0.000 2.721 306 Y HA 0.011 4.556 4.550 -0.009 0.000 0.329 306 Y C -1.661 174.302 175.900 0.106 0.000 1.211 306 Y CA -1.651 56.497 58.100 0.080 0.000 1.512 306 Y CB -0.536 37.978 38.460 0.090 0.000 1.249 306 Y HN 0.104 nan 8.280 nan 0.000 0.549 307 P HA 0.021 nan 4.420 nan 0.000 0.265 307 P C 0.668 178.112 177.300 0.240 0.000 1.193 307 P CA 1.238 64.463 63.100 0.208 0.000 0.765 307 P CB 0.599 32.404 31.700 0.176 0.000 0.823 308 G N 2.897 111.800 108.800 0.170 0.000 2.143 308 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.249 308 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.249 308 G C 0.712 175.710 174.900 0.163 0.000 0.981 308 G CA 0.165 45.357 45.100 0.154 0.000 0.665 308 G HN 0.579 nan 8.290 nan 0.000 0.528 309 I N -0.029 120.659 120.570 0.197 0.000 2.617 309 I HA 0.249 4.414 4.170 -0.009 0.000 0.256 309 I C 2.670 178.907 176.117 0.200 0.000 1.167 309 I CA 1.718 63.162 61.300 0.240 0.000 1.469 309 I CB -0.107 38.052 38.000 0.265 0.000 1.098 309 I HN 0.308 nan 8.210 nan 0.000 0.436 310 A N 0.282 123.188 122.820 0.144 0.000 1.872 310 A HA -0.201 4.114 4.320 -0.009 0.000 0.214 310 A C 1.885 179.530 177.584 0.101 0.000 1.187 310 A CA 1.842 53.949 52.037 0.117 0.000 0.614 310 A CB -0.629 18.425 19.000 0.089 0.000 0.826 310 A HN 0.388 nan 8.150 nan 0.000 0.442 311 D N -0.794 119.655 120.400 0.082 0.000 2.178 311 D HA -0.126 4.508 4.640 -0.009 0.000 0.201 311 D C 2.088 178.414 176.300 0.044 0.000 0.980 311 D CA 1.226 55.259 54.000 0.055 0.000 0.842 311 D CB -0.167 40.657 40.800 0.039 0.000 0.948 311 D HN 0.332 nan 8.370 nan 0.000 0.472 312 R N 0.076 120.605 120.500 0.048 0.000 2.057 312 R HA 0.058 4.393 4.340 -0.009 0.000 0.229 312 R C 2.080 178.421 176.300 0.068 0.000 1.136 312 R CA 0.943 57.028 56.100 -0.026 0.000 0.952 312 R CB -0.480 29.728 30.300 -0.153 0.000 0.848 312 R HN 0.027 nan 8.270 nan 0.000 0.430 313 M N 0.529 120.254 119.600 0.208 0.000 2.213 313 M HA -0.150 4.324 4.480 -0.009 0.000 0.263 313 M C 2.014 178.422 176.300 0.180 0.000 1.062 313 M CA 1.538 57.000 55.300 0.270 0.000 1.105 313 M CB -0.639 32.117 32.600 0.259 0.000 1.385 313 M HN 0.219 nan 8.290 nan 0.000 0.417 314 Q N 0.836 120.710 119.800 0.124 0.000 2.016 314 Q HA -0.165 4.170 4.340 -0.009 0.000 0.200 314 Q C 1.987 178.029 176.000 0.069 0.000 0.978 314 Q CA 2.056 57.913 55.803 0.091 0.000 0.833 314 Q CB -0.261 28.517 28.738 0.067 0.000 0.895 314 Q HN 0.427 nan 8.270 nan 0.000 0.427 315 K N -0.268 120.160 120.400 0.047 0.000 2.001 315 K HA -0.233 4.082 4.320 -0.009 0.000 0.214 315 K C 1.895 178.511 176.600 0.027 0.000 1.050 315 K CA 1.767 58.066 56.287 0.020 0.000 0.934 315 K CB -0.187 32.309 32.500 -0.006 0.000 0.718 315 K HN 0.194 nan 8.250 nan 0.000 0.443 316 E N 0.688 120.926 120.200 0.064 0.000 2.085 316 E HA -0.186 4.159 4.350 -0.009 0.000 0.194 316 E C 2.150 178.780 176.600 0.050 0.000 0.994 316 E CA 0.951 57.408 56.400 0.095 0.000 0.801 316 E CB -0.168 29.719 29.700 0.313 0.000 0.743 316 E HN 0.396 nan 8.360 nan 0.000 0.453 317 I N 1.324 121.962 120.570 0.113 0.000 2.202 317 I HA -0.187 3.978 4.170 -0.009 0.000 0.242 317 I C 2.288 178.426 176.117 0.035 0.000 1.091 317 I CA 1.179 62.548 61.300 0.114 0.000 1.368 317 I CB -1.685 36.440 38.000 0.209 0.000 1.058 317 I HN 0.069 nan 8.210 nan 0.000 0.410 318 T N 1.688 116.254 114.554 0.020 0.000 2.680 318 T HA -0.248 4.097 4.350 -0.009 0.000 0.268 318 T C 2.023 176.684 174.700 -0.064 0.000 1.033 318 T CA 1.939 64.022 62.100 -0.028 0.000 1.152 318 T CB -0.435 68.422 68.868 -0.017 0.000 0.859 318 T HN 0.483 nan 8.240 nan 0.000 0.452 319 A N 1.017 123.796 122.820 -0.070 0.000 1.873 319 A HA 0.072 4.387 4.320 -0.009 0.000 0.215 319 A C 2.333 179.821 177.584 -0.161 0.000 1.186 319 A CA 1.154 53.131 52.037 -0.099 0.000 0.616 319 A CB -0.779 18.166 19.000 -0.092 0.000 0.823 319 A HN 0.489 nan 8.150 nan 0.000 0.442 320 L N -0.752 120.329 121.223 -0.237 0.000 2.141 320 L HA 0.010 4.344 4.340 -0.009 0.000 0.209 320 L C 1.691 178.284 176.870 -0.462 0.000 1.094 320 L CA 0.431 54.994 54.840 -0.461 0.000 0.763 320 L CB -0.586 41.059 42.059 -0.690 0.000 0.908 320 L HN 0.430 nan 8.230 nan 0.000 0.437 321 A N -0.584 122.118 122.820 -0.197 0.000 2.252 321 A HA 0.543 4.858 4.320 -0.009 0.000 0.305 321 A C -2.179 175.356 177.584 -0.082 0.000 1.097 321 A CA -1.307 50.711 52.037 -0.032 0.000 0.849 321 A CB -0.236 18.679 19.000 -0.141 0.000 1.142 321 A HN -0.088 nan 8.150 nan 0.000 0.499 322 P HA 0.143 nan 4.420 nan 0.000 0.271 322 P C 0.629 177.874 177.300 -0.092 0.000 1.238 322 P CA 0.016 63.077 63.100 -0.066 0.000 0.794 322 P CB 0.457 32.126 31.700 -0.052 0.000 0.959 323 S N -0.356 115.306 115.700 -0.063 0.000 2.362 323 S HA -0.104 4.360 4.470 -0.009 0.000 0.221 323 S C 1.645 176.210 174.600 -0.058 0.000 1.032 323 S CA 1.764 59.930 58.200 -0.056 0.000 0.973 323 S CB -1.182 61.995 63.200 -0.038 0.000 0.849 323 S HN 0.722 nan 8.310 nan 0.000 0.465 324 T N -0.350 114.173 114.554 -0.052 0.000 3.163 324 T HA 0.169 4.513 4.350 -0.009 0.000 0.260 324 T C 0.471 175.135 174.700 -0.060 0.000 1.156 324 T CA 0.186 62.260 62.100 -0.044 0.000 1.072 324 T CB -0.445 68.406 68.868 -0.028 0.000 0.937 324 T HN 0.110 nan 8.240 nan 0.000 0.528 325 M N 2.590 122.126 119.600 -0.107 0.000 2.200 325 M HA 0.286 4.761 4.480 -0.009 0.000 0.355 325 M C 0.039 176.268 176.300 -0.118 0.000 1.283 325 M CA -0.593 54.612 55.300 -0.159 0.000 1.124 325 M CB 0.672 33.050 32.600 -0.369 0.000 1.625 325 M HN 0.033 nan 8.290 nan 0.000 0.463 326 K N 6.048 126.412 120.400 -0.061 0.000 2.273 326 K HA 0.298 4.612 4.320 -0.009 0.000 0.287 326 K C -1.248 175.360 176.600 0.012 0.000 1.089 326 K CA -0.413 55.865 56.287 -0.015 0.000 0.909 326 K CB 0.246 32.754 32.500 0.014 0.000 1.123 326 K HN 0.621 nan 8.250 nan 0.000 0.473 327 I N 3.730 124.308 120.570 0.013 0.000 2.428 327 I HA 0.377 4.542 4.170 -0.009 0.000 0.296 327 I C -0.182 175.983 176.117 0.080 0.000 0.985 327 I CA -0.487 60.858 61.300 0.074 0.000 1.260 327 I CB 1.307 39.344 38.000 0.063 0.000 1.389 327 I HN 0.666 nan 8.210 nan 0.000 0.484 328 K N 5.456 125.920 120.400 0.106 0.000 2.550 328 K HA 0.524 4.838 4.320 -0.009 0.000 0.252 328 K C -1.802 174.851 176.600 0.089 0.000 0.943 328 K CA -0.568 55.769 56.287 0.083 0.000 0.806 328 K CB 2.107 34.648 32.500 0.069 0.000 1.289 328 K HN 0.349 nan 8.250 nan 0.000 0.435 329 I N 5.167 125.785 120.570 0.079 0.000 2.378 329 I HA 0.339 4.504 4.170 -0.009 0.000 0.291 329 I C -0.431 175.723 176.117 0.062 0.000 0.992 329 I CA -0.906 60.441 61.300 0.078 0.000 1.154 329 I CB 1.177 39.230 38.000 0.089 0.000 1.315 329 I HN 0.514 nan 8.210 nan 0.000 0.448 330 I N 5.676 126.279 120.570 0.054 0.000 2.328 330 I HA 0.468 4.633 4.170 -0.009 0.000 0.287 330 I C 0.413 176.555 176.117 0.041 0.000 1.012 330 I CA -0.148 61.178 61.300 0.044 0.000 1.195 330 I CB 1.589 39.611 38.000 0.036 0.000 1.350 330 I HN 0.642 nan 8.210 nan 0.000 0.464 331 A N 8.067 130.912 122.820 0.042 0.000 2.536 331 A HA 0.790 5.105 4.320 -0.009 0.000 0.329 331 A C -2.586 175.019 177.584 0.035 0.000 1.321 331 A CA -1.310 50.750 52.037 0.039 0.000 0.804 331 A CB -0.195 18.835 19.000 0.049 0.000 1.126 331 A HN 0.412 nan 8.150 nan 0.000 0.480 332 P HA 0.296 nan 4.420 nan 0.000 0.276 332 P C -2.095 175.227 177.300 0.036 0.000 1.230 332 P CA -1.373 61.749 63.100 0.036 0.000 0.776 332 P CB 0.709 32.433 31.700 0.039 0.000 0.888 333 P HA -0.199 nan 4.420 nan 0.000 0.217 333 P C 0.721 178.054 177.300 0.054 0.000 1.148 333 P CA 1.613 64.738 63.100 0.043 0.000 0.834 333 P CB -0.071 31.657 31.700 0.046 0.000 0.783 334 E N 0.128 120.374 120.200 0.077 0.000 2.542 334 E HA 0.022 4.367 4.350 -0.009 0.000 0.224 334 E C 0.878 177.536 176.600 0.096 0.000 1.110 334 E CA -0.274 56.206 56.400 0.133 0.000 1.350 334 E CB -0.685 29.122 29.700 0.178 0.000 1.302 334 E HN 0.369 nan 8.360 nan 0.000 0.435 335 R N 0.515 121.024 120.500 0.016 0.000 2.313 335 R HA 0.144 4.479 4.340 -0.009 0.000 0.199 335 R C 1.194 177.426 176.300 -0.114 0.000 0.958 335 R CA 0.052 56.140 56.100 -0.020 0.000 1.047 335 R CB -0.156 30.134 30.300 -0.018 0.000 0.955 335 R HN -0.029 nan 8.270 nan 0.000 0.481 336 K N 0.400 120.645 120.400 -0.258 0.000 2.211 336 K HA -0.092 4.223 4.320 -0.009 0.000 0.203 336 K C 0.144 176.352 176.600 -0.652 0.000 1.050 336 K CA 1.268 57.212 56.287 -0.571 0.000 0.945 336 K CB 0.077 32.007 32.500 -0.951 0.000 0.732 336 K HN 0.355 nan 8.250 nan 0.000 0.451 337 Y N -0.763 119.555 120.300 0.030 0.000 2.716 337 Y HA 0.250 4.795 4.550 -0.009 0.000 0.260 337 Y C 1.431 177.415 175.900 0.140 0.000 1.141 337 Y CA -0.462 57.688 58.100 0.082 0.000 1.168 337 Y CB 0.711 39.207 38.460 0.060 0.000 1.189 337 Y HN -0.112 nan 8.280 nan 0.000 0.549 338 S N -0.165 115.628 115.700 0.156 0.000 2.402 338 S HA -0.136 4.328 4.470 -0.009 0.000 0.229 338 S C 2.085 176.750 174.600 0.109 0.000 1.021 338 S CA 1.354 59.626 58.200 0.121 0.000 0.974 338 S CB -0.178 63.053 63.200 0.051 0.000 0.800 338 S HN 0.353 nan 8.310 nan 0.000 0.484 339 V N -0.054 119.924 119.914 0.105 0.000 2.307 339 V HA -0.158 3.957 4.120 -0.009 0.000 0.245 339 V C 1.833 177.995 176.094 0.113 0.000 1.045 339 V CA 1.647 63.993 62.300 0.077 0.000 1.024 339 V CB -0.714 31.145 31.823 0.061 0.000 0.651 339 V HN 0.690 nan 8.190 nan 0.000 0.449 340 W N 0.715 122.041 121.300 0.044 0.000 2.354 340 W HA -0.168 4.487 4.660 -0.009 0.000 0.315 340 W C 2.237 178.777 176.519 0.035 0.000 1.206 340 W CA 1.813 59.183 57.345 0.042 0.000 1.290 340 W CB -0.257 29.241 29.460 0.063 0.000 1.152 340 W HN 0.158 nan 8.180 nan 0.000 0.489 341 I N 0.852 121.597 120.570 0.292 0.000 2.264 341 I HA -0.264 3.901 4.170 -0.009 0.000 0.248 341 I C 2.604 178.653 176.117 -0.115 0.000 1.111 341 I CA 1.611 62.967 61.300 0.092 0.000 1.382 341 I CB -1.218 36.924 38.000 0.237 0.000 1.060 341 I HN 0.230 nan 8.210 nan 0.000 0.418 342 G N 0.260 109.027 108.800 -0.056 0.000 2.422 342 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.218 342 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.218 342 G C 1.676 176.477 174.900 -0.164 0.000 1.146 342 G CA 0.833 45.904 45.100 -0.049 0.000 0.769 342 G HN 0.512 nan 8.290 nan 0.000 0.547 343 G N -0.027 108.604 108.800 -0.281 0.000 2.430 343 G HA2 -0.055 3.900 3.960 -0.009 0.000 0.216 343 G HA3 -0.055 3.900 3.960 -0.009 0.000 0.216 343 G C 1.976 176.600 174.900 -0.460 0.000 1.146 343 G CA 1.275 46.150 45.100 -0.375 0.000 0.793 343 G HN 0.459 nan 8.290 nan 0.000 0.537 344 S N 0.017 115.337 115.700 -0.635 0.000 2.402 344 S HA -0.011 4.454 4.470 -0.009 0.000 0.229 344 S C 2.337 176.763 174.600 -0.290 0.000 1.021 344 S CA 0.813 58.673 58.200 -0.567 0.000 0.974 344 S CB -0.213 62.459 63.200 -0.881 0.000 0.800 344 S HN 0.370 nan 8.310 nan 0.000 0.484 345 I N 0.603 121.017 120.570 -0.260 0.000 2.235 345 I HA -0.076 4.088 4.170 -0.009 0.000 0.241 345 I C 2.282 178.254 176.117 -0.242 0.000 1.085 345 I CA 0.674 61.862 61.300 -0.187 0.000 1.378 345 I CB -0.354 37.557 38.000 -0.147 0.000 1.076 345 I HN 0.294 nan 8.210 nan 0.000 0.415 346 L N 1.334 122.337 121.223 -0.365 0.000 2.012 346 L HA -0.195 4.139 4.340 -0.009 0.000 0.210 346 L C 2.593 179.132 176.870 -0.552 0.000 1.073 346 L CA 2.225 56.714 54.840 -0.585 0.000 0.748 346 L CB -0.731 40.847 42.059 -0.801 0.000 0.891 346 L HN 0.218 nan 8.230 nan 0.000 0.431 347 A N -1.686 120.894 122.820 -0.400 0.000 1.940 347 A HA -0.200 4.115 4.320 -0.009 0.000 0.219 347 A C 2.329 180.023 177.584 0.183 0.000 1.176 347 A CA 2.087 54.134 52.037 0.017 0.000 0.631 347 A CB -0.843 18.225 19.000 0.113 0.000 0.814 347 A HN 0.549 nan 8.150 nan 0.000 0.446 348 S N -0.680 115.038 115.700 0.031 0.000 2.489 348 S HA 0.194 4.659 4.470 -0.009 0.000 0.228 348 S C 0.699 175.323 174.600 0.040 0.000 0.995 348 S CA -0.152 58.080 58.200 0.053 0.000 0.934 348 S CB -0.316 62.886 63.200 0.003 0.000 0.771 348 S HN 0.460 nan 8.310 nan 0.000 0.522 349 L N 1.468 122.689 121.223 -0.002 0.000 2.461 349 L HA 0.101 4.436 4.340 -0.009 0.000 0.272 349 L C 1.773 178.671 176.870 0.046 0.000 1.197 349 L CA -0.155 54.675 54.840 -0.016 0.000 0.836 349 L CB 0.721 42.721 42.059 -0.099 0.000 1.105 349 L HN 0.187 nan 8.230 nan 0.000 0.477 350 S N 0.768 116.478 115.700 0.016 0.000 2.387 350 S HA -0.137 4.327 4.470 -0.009 0.000 0.226 350 S C 1.609 176.217 174.600 0.013 0.000 1.026 350 S CA 1.775 59.989 58.200 0.023 0.000 0.972 350 S CB 0.044 63.247 63.200 0.006 0.000 0.814 350 S HN 0.830 nan 8.310 nan 0.000 0.477 351 T N 1.190 115.739 114.554 -0.008 0.000 2.915 351 T HA 0.021 4.365 4.350 -0.009 0.000 0.269 351 T C 1.236 175.925 174.700 -0.019 0.000 1.071 351 T CA 1.057 63.144 62.100 -0.022 0.000 1.132 351 T CB -0.401 68.439 68.868 -0.047 0.000 0.878 351 T HN 0.529 nan 8.240 nan 0.000 0.479 352 F N 2.253 122.087 119.950 -0.193 0.000 2.367 352 F HA 0.019 4.541 4.527 -0.008 0.000 0.298 352 F C 2.244 177.878 175.800 -0.277 0.000 1.094 352 F CA 0.567 58.378 58.000 -0.315 0.000 1.409 352 F CB -0.334 38.410 39.000 -0.427 0.000 1.064 352 F HN -0.058 nan 8.300 nan 0.000 0.528 353 Q N 1.029 120.727 119.800 -0.171 0.000 2.173 353 Q HA -0.293 4.042 4.340 -0.009 0.000 0.208 353 Q C 2.223 178.197 176.000 -0.043 0.000 0.989 353 Q CA 2.284 58.084 55.803 -0.005 0.000 0.872 353 Q CB -1.066 27.742 28.738 0.117 0.000 0.909 353 Q HN 0.745 nan 8.270 nan 0.000 0.420 354 Q N -0.702 119.031 119.800 -0.112 0.000 2.224 354 Q HA -0.055 4.280 4.340 -0.009 0.000 0.203 354 Q C 1.752 177.675 176.000 -0.128 0.000 0.970 354 Q CA 1.077 56.838 55.803 -0.070 0.000 0.865 354 Q CB -0.286 28.426 28.738 -0.043 0.000 0.922 354 Q HN 0.356 nan 8.270 nan 0.000 0.445 355 M N -0.378 119.002 119.600 -0.366 0.000 2.619 355 M HA 0.066 4.541 4.480 -0.009 0.000 0.251 355 M C -0.122 175.961 176.300 -0.362 0.000 1.106 355 M CA 0.206 55.281 55.300 -0.375 0.000 1.086 355 M CB -0.072 32.232 32.600 -0.494 0.000 1.465 355 M HN 0.167 nan 8.290 nan 0.000 0.506 356 W N 1.245 122.284 121.300 -0.435 0.000 2.005 356 W HA 0.117 4.771 4.660 -0.010 0.000 0.358 356 W C 0.010 176.563 176.519 0.058 0.000 1.343 356 W CA -0.103 57.136 57.345 -0.176 0.000 1.355 356 W CB 0.304 29.662 29.460 -0.170 0.000 1.263 356 W HN -0.050 nan 8.180 nan 0.000 0.643 357 I N 2.121 123.000 120.570 0.515 0.000 2.448 357 I HA 0.127 4.291 4.170 -0.009 0.000 0.281 357 I C 0.139 176.518 176.117 0.437 0.000 1.027 357 I CA -0.805 60.741 61.300 0.409 0.000 1.111 357 I CB 0.772 39.043 38.000 0.451 0.000 1.236 357 I HN 0.274 nan 8.210 nan 0.000 0.452 358 T N 0.968 115.665 114.554 0.238 0.000 2.898 358 T HA 0.134 4.479 4.350 -0.009 0.000 0.301 358 T C 1.031 175.759 174.700 0.047 0.000 1.049 358 T CA -0.584 61.614 62.100 0.163 0.000 1.095 358 T CB 1.814 70.721 68.868 0.065 0.000 0.976 358 T HN 0.652 nan 8.240 nan 0.000 0.539 359 K N 0.590 121.045 120.400 0.092 0.000 2.152 359 K HA -0.191 4.124 4.320 -0.009 0.000 0.206 359 K C 2.366 178.872 176.600 -0.157 0.000 1.048 359 K CA 1.263 57.456 56.287 -0.156 0.000 0.933 359 K CB -0.122 32.462 32.500 0.140 0.000 0.721 359 K HN 0.774 nan 8.250 nan 0.000 0.447 360 Q N 0.632 120.394 119.800 -0.064 0.000 2.050 360 Q HA -0.214 4.120 4.340 -0.009 0.000 0.202 360 Q C 1.715 177.664 176.000 -0.085 0.000 0.980 360 Q CA 1.771 57.538 55.803 -0.060 0.000 0.840 360 Q CB 0.039 28.759 28.738 -0.030 0.000 0.898 360 Q HN 0.422 nan 8.270 nan 0.000 0.424 361 E N -0.698 119.462 120.200 -0.067 0.000 2.085 361 E HA -0.231 4.113 4.350 -0.009 0.000 0.194 361 E C 1.775 178.318 176.600 -0.095 0.000 0.994 361 E CA 1.416 57.785 56.400 -0.051 0.000 0.801 361 E CB -0.198 29.508 29.700 0.010 0.000 0.743 361 E HN 0.422 nan 8.360 nan 0.000 0.453 362 Y N 1.968 122.052 120.300 -0.361 0.000 2.130 362 Y HA -0.163 4.385 4.550 -0.004 0.000 0.287 362 Y C 1.692 177.417 175.900 -0.293 0.000 1.124 362 Y CA 1.714 59.551 58.100 -0.438 0.000 1.118 362 Y CB -0.189 37.624 38.460 -1.078 0.000 0.994 362 Y HN -0.092 nan 8.280 nan 0.000 0.497 363 D N 0.348 120.521 120.400 -0.379 0.000 2.265 363 D HA -0.173 4.462 4.640 -0.009 0.000 0.208 363 D C 1.869 178.010 176.300 -0.265 0.000 0.977 363 D CA 1.488 55.283 54.000 -0.342 0.000 0.871 363 D CB -0.153 40.564 40.800 -0.139 0.000 0.925 363 D HN 0.701 nan 8.370 nan 0.000 0.485 364 E N 0.043 120.117 120.200 -0.209 0.000 2.034 364 E HA 0.059 4.403 4.350 -0.009 0.000 0.192 364 E C 1.790 178.292 176.600 -0.163 0.000 0.963 364 E CA 0.639 56.950 56.400 -0.149 0.000 0.831 364 E CB 0.026 29.669 29.700 -0.095 0.000 0.801 364 E HN 0.084 nan 8.360 nan 0.000 0.463 365 A N 0.492 123.224 122.820 -0.146 0.000 2.169 365 A HA 0.344 4.659 4.320 -0.009 0.000 0.212 365 A C 1.101 178.602 177.584 -0.137 0.000 1.153 365 A CA 1.026 52.998 52.037 -0.109 0.000 0.756 365 A CB -0.561 18.408 19.000 -0.051 0.000 0.813 365 A HN 0.552 nan 8.150 nan 0.000 0.471 366 G N 0.000 108.638 108.800 -0.270 0.000 5.446 366 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 366 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 366 G CA 0.000 44.914 45.100 -0.309 0.000 0.502 366 G HN 0.000 nan 8.290 nan 0.000 0.925