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 2a5x_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRXXXXXXX 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 AGPSIVHRKC 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 0.000 174.719 174.700 0.032 0.000 1.109 5 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 5 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 6 T N 3.051 117.695 114.554 0.150 0.000 2.806 6 T HA 0.785 5.135 4.350 0.001 0.000 0.290 6 T C 0.399 175.298 174.700 0.332 0.000 0.966 6 T CA 0.109 62.361 62.100 0.252 0.000 1.060 6 T CB 1.340 70.377 68.868 0.281 0.000 0.927 6 T HN 0.647 nan 8.240 nan 0.000 0.485 7 A N 3.839 126.801 122.820 0.237 0.000 2.371 7 A HA 0.630 4.950 4.320 0.001 0.000 0.257 7 A C 0.047 177.772 177.584 0.234 0.000 1.089 7 A CA -0.555 51.607 52.037 0.208 0.000 0.794 7 A CB 0.070 19.258 19.000 0.312 0.000 1.029 7 A HN 0.854 nan 8.150 nan 0.000 0.488 8 L N 1.513 122.829 121.223 0.156 0.000 2.344 8 L HA 0.600 4.940 4.340 0.001 0.000 0.272 8 L C -0.712 176.197 176.870 0.065 0.000 1.035 8 L CA -0.864 54.002 54.840 0.044 0.000 0.807 8 L CB 1.637 43.687 42.059 -0.015 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.189 121.106 119.914 0.005 0.000 2.443 9 V HA 0.271 4.392 4.120 0.001 0.000 0.293 9 V C -0.792 175.347 176.094 0.074 0.000 1.021 9 V CA -0.533 61.722 62.300 -0.076 0.000 0.848 9 V CB 1.826 33.336 31.823 -0.521 0.000 0.998 9 V HN 0.873 nan 8.190 nan 0.000 0.424 10 C N 4.311 123.639 119.300 0.046 0.000 2.322 10 C HA 0.650 5.111 4.460 0.001 0.000 0.324 10 C C -0.658 174.404 174.990 0.120 0.000 1.249 10 C CA -0.421 58.657 59.018 0.100 0.000 1.453 10 C CB 0.439 28.190 27.740 0.019 0.000 2.145 10 C HN 0.958 nan 8.230 nan 0.000 0.466 11 D N 4.611 125.116 120.400 0.175 0.000 2.427 11 D HA 0.284 4.924 4.640 0.001 0.000 0.226 11 D C -0.346 176.003 176.300 0.081 0.000 1.076 11 D CA 0.016 54.099 54.000 0.139 0.000 0.849 11 D CB 0.558 41.480 40.800 0.203 0.000 1.052 11 D HN 0.660 nan 8.370 nan 0.000 0.515 12 N N 2.932 121.684 118.700 0.087 0.000 2.406 12 N HA 0.434 5.175 4.740 0.001 0.000 0.251 12 N C 0.165 175.676 175.510 0.001 0.000 1.069 12 N CA -0.414 52.657 53.050 0.036 0.000 0.947 12 N CB 1.831 40.385 38.487 0.111 0.000 1.111 12 N HN 0.377 nan 8.380 nan 0.000 0.497 13 G N 0.198 108.973 108.800 -0.042 0.000 2.568 13 G HA2 0.226 4.187 3.960 0.001 0.000 0.313 13 G HA3 0.226 4.187 3.960 0.001 0.000 0.313 13 G C 0.558 175.432 174.900 -0.043 0.000 1.227 13 G CA -0.504 44.578 45.100 -0.031 0.000 0.979 13 G HN 0.369 nan 8.290 nan 0.000 0.486 14 S N -0.452 115.228 115.700 -0.034 0.000 2.400 14 S HA -0.083 4.387 4.470 0.001 0.000 0.232 14 S C 2.073 176.677 174.600 0.007 0.000 1.025 14 S CA 1.795 59.968 58.200 -0.045 0.000 0.993 14 S CB -0.040 63.110 63.200 -0.085 0.000 0.808 14 S HN 0.862 nan 8.310 nan 0.000 0.478 15 G N -0.754 108.048 108.800 0.004 0.000 2.759 15 G HA2 0.434 4.394 3.960 0.001 0.000 0.197 15 G HA3 0.434 4.394 3.960 0.001 0.000 0.197 15 G C 0.117 175.028 174.900 0.018 0.000 1.067 15 G CA -0.221 44.920 45.100 0.067 0.000 0.742 15 G HN 0.308 nan 8.290 nan 0.000 0.651 16 L N 1.571 122.765 121.223 -0.049 0.000 2.386 16 L HA 0.545 4.885 4.340 0.001 0.000 0.271 16 L C -0.928 175.818 176.870 -0.206 0.000 0.993 16 L CA -0.984 53.785 54.840 -0.119 0.000 0.819 16 L CB 2.939 44.959 42.059 -0.066 0.000 1.294 16 L HN -0.214 nan 8.230 nan 0.000 0.414 17 V N 2.826 122.471 119.914 -0.447 0.000 2.383 17 V HA 0.277 4.398 4.120 0.001 0.000 0.275 17 V C -0.220 175.619 176.094 -0.425 0.000 1.036 17 V CA -0.642 61.331 62.300 -0.545 0.000 0.889 17 V CB 1.328 32.514 31.823 -1.063 0.000 0.985 17 V HN 0.562 nan 8.190 nan 0.000 0.459 18 K N 4.247 124.557 120.400 -0.149 0.000 2.316 18 K HA 0.775 5.095 4.320 0.001 0.000 0.267 18 K C -0.277 176.351 176.600 0.047 0.000 1.025 18 K CA 0.123 56.370 56.287 -0.067 0.000 0.896 18 K CB 1.679 34.230 32.500 0.085 0.000 1.124 18 K HN 0.844 nan 8.250 nan 0.000 0.451 19 A N 1.690 124.468 122.820 -0.070 0.000 2.454 19 A HA 0.948 5.269 4.320 0.001 0.000 0.302 19 A C -0.234 177.316 177.584 -0.056 0.000 1.079 19 A CA -0.174 51.911 52.037 0.080 0.000 0.731 19 A CB 1.715 20.748 19.000 0.054 0.000 1.299 19 A HN 0.686 nan 8.150 nan 0.000 0.413 20 G N -0.549 108.338 108.800 0.145 0.000 2.364 20 G HA2 0.522 4.482 3.960 0.001 0.000 0.286 20 G HA3 0.522 4.482 3.960 0.001 0.000 0.286 20 G C -1.774 173.116 174.900 -0.016 0.000 1.241 20 G CA -0.619 44.471 45.100 -0.017 0.000 0.887 20 G HN 0.678 nan 8.290 nan 0.000 0.484 21 F N 1.426 121.640 119.950 0.438 0.000 2.482 21 F HA 0.706 5.233 4.527 0.001 0.000 0.331 21 F C 0.918 176.854 175.800 0.227 0.000 1.115 21 F CA -0.301 57.845 58.000 0.244 0.000 0.955 21 F CB 2.068 41.148 39.000 0.132 0.000 1.136 21 F HN 0.691 nan 8.300 nan 0.000 0.452 22 A N 1.884 124.846 122.820 0.237 0.000 2.565 22 A HA 0.399 4.719 4.320 0.001 0.000 0.237 22 A C 1.289 178.965 177.584 0.154 0.000 1.053 22 A CA 0.924 53.013 52.037 0.085 0.000 0.755 22 A CB -0.737 18.321 19.000 0.097 0.000 0.980 22 A HN 1.692 nan 8.150 nan 0.000 0.506 23 G N 1.829 110.689 108.800 0.101 0.000 2.195 23 G HA2 -0.161 3.799 3.960 0.001 0.000 0.224 23 G HA3 -0.161 3.799 3.960 0.001 0.000 0.224 23 G C -0.190 174.803 174.900 0.154 0.000 0.990 23 G CA 0.328 45.495 45.100 0.111 0.000 0.639 23 G HN 0.841 nan 8.290 nan 0.000 0.514 24 D N 0.413 120.971 120.400 0.263 0.000 2.229 24 D HA 0.538 5.178 4.640 0.001 0.000 0.249 24 D C 0.693 177.204 176.300 0.352 0.000 1.027 24 D CA -0.660 53.521 54.000 0.301 0.000 0.923 24 D CB 1.067 42.099 40.800 0.387 0.000 1.174 24 D HN -0.039 nan 8.370 nan 0.000 0.443 25 D N -0.065 120.466 120.400 0.218 0.000 2.317 25 D HA 0.185 4.825 4.640 0.001 0.000 0.211 25 D C 0.089 176.501 176.300 0.186 0.000 0.966 25 D CA 0.597 54.713 54.000 0.193 0.000 0.876 25 D CB 0.259 41.118 40.800 0.100 0.000 0.927 25 D HN 0.365 nan 8.370 nan 0.000 0.519 26 A N 0.218 123.057 122.820 0.032 0.000 2.594 26 A HA 0.554 4.874 4.320 0.001 0.000 0.295 26 A C -2.772 174.191 177.584 -1.035 0.000 1.071 26 A CA -1.312 50.490 52.037 -0.392 0.000 0.685 26 A CB 1.413 20.211 19.000 -0.337 0.000 1.285 26 A HN -0.224 nan 8.150 nan 0.000 0.405 27 P HA 0.215 nan 4.420 nan 0.000 0.271 27 P C 0.114 176.984 177.300 -0.717 0.000 1.216 27 P CA -0.017 62.105 63.100 -1.630 0.000 0.776 27 P CB 0.826 31.588 31.700 -1.562 0.000 0.881 28 R N 1.554 121.811 120.500 -0.405 0.000 2.236 28 R HA 0.182 4.522 4.340 0.001 0.000 0.208 28 R C 0.518 176.726 176.300 -0.154 0.000 1.036 28 R CA 0.699 56.688 56.100 -0.184 0.000 1.001 28 R CB 0.204 30.505 30.300 0.002 0.000 0.896 28 R HN 0.561 nan 8.270 nan 0.000 0.464 29 A N 0.508 123.225 122.820 -0.172 0.000 2.402 29 A HA 0.525 4.846 4.320 0.001 0.000 0.291 29 A C -1.132 176.447 177.584 -0.008 0.000 1.051 29 A CA -0.561 51.460 52.037 -0.026 0.000 0.716 29 A CB 1.758 20.793 19.000 0.058 0.000 1.223 29 A HN -0.043 nan 8.150 nan 0.000 0.425 30 V N 3.228 123.168 119.914 0.043 0.000 2.483 30 V HA 0.792 4.913 4.120 0.001 0.000 0.297 30 V C -0.782 175.404 176.094 0.154 0.000 1.027 30 V CA -0.421 61.882 62.300 0.006 0.000 0.855 30 V CB 0.685 32.493 31.823 -0.025 0.000 0.995 30 V HN 1.045 nan 8.190 nan 0.000 0.424 31 F N 4.081 124.032 119.950 0.002 0.000 2.686 31 F HA 0.927 5.454 4.527 0.001 0.000 0.311 31 F C -3.139 172.664 175.800 0.006 0.000 1.128 31 F CA -2.761 55.247 58.000 0.014 0.000 0.946 31 F CB 1.621 40.649 39.000 0.047 0.000 1.336 31 F HN 0.283 nan 8.300 nan 0.000 0.457 32 P HA 0.180 nan 4.420 nan 0.000 0.279 32 P C -0.809 176.483 177.300 -0.014 0.000 1.239 32 P CA -0.322 62.792 63.100 0.023 0.000 0.789 32 P CB 1.471 33.193 31.700 0.037 0.000 0.933 33 S N 3.392 119.046 115.700 -0.077 0.000 3.869 33 S HA 0.378 4.848 4.470 0.001 0.000 0.241 33 S C 0.647 175.152 174.600 -0.158 0.000 1.363 33 S CA -0.463 57.678 58.200 -0.099 0.000 0.894 33 S CB -1.335 61.804 63.200 -0.101 0.000 1.519 33 S HN 0.391 nan 8.310 nan 0.000 0.470 34 I N -1.775 118.684 120.570 -0.186 0.000 2.769 34 I HA 0.805 4.976 4.170 0.001 0.000 0.298 34 I C -0.942 175.052 176.117 -0.206 0.000 1.128 34 I CA -1.373 59.739 61.300 -0.313 0.000 1.031 34 I CB 1.982 39.729 38.000 -0.421 0.000 1.235 34 I HN -0.042 nan 8.210 nan 0.000 0.423 35 V N 2.955 122.746 119.914 -0.205 0.000 2.680 35 V HA 0.822 4.943 4.120 0.001 0.000 0.309 35 V C 0.459 176.469 176.094 -0.141 0.000 1.052 35 V CA -0.395 61.817 62.300 -0.147 0.000 0.908 35 V CB 1.823 33.578 31.823 -0.112 0.000 1.001 35 V HN 1.005 nan 8.190 nan 0.000 0.431 36 G N 2.635 111.369 108.800 -0.111 0.000 2.415 36 G HA2 0.685 4.645 3.960 0.001 0.000 0.327 36 G HA3 0.685 4.645 3.960 0.001 0.000 0.327 36 G C -0.690 174.172 174.900 -0.063 0.000 1.182 36 G CA -0.559 44.488 45.100 -0.089 0.000 0.924 36 G HN 0.546 nan 8.290 nan 0.000 0.470 67 L N 2.570 123.756 121.223 -0.062 0.000 2.307 67 L HA 0.682 5.023 4.340 0.001 0.000 0.284 67 L C 0.022 176.813 176.870 -0.131 0.000 1.023 67 L CA -1.090 53.670 54.840 -0.133 0.000 0.810 67 L CB 1.509 43.450 42.059 -0.196 0.000 1.231 67 L HN 0.453 nan 8.230 nan 0.000 0.423 68 K N 2.570 122.872 120.400 -0.164 0.000 2.182 68 K HA 0.408 4.728 4.320 0.001 0.000 0.262 68 K C -1.165 175.298 176.600 -0.228 0.000 0.957 68 K CA -0.594 55.623 56.287 -0.116 0.000 0.842 68 K CB 1.833 34.288 32.500 -0.074 0.000 1.099 68 K HN 0.302 nan 8.250 nan 0.000 0.438 69 Y N 2.641 122.885 120.300 -0.094 0.000 2.454 69 Y HA 0.179 4.730 4.550 0.001 0.000 0.345 69 Y C -1.330 174.481 175.900 -0.147 0.000 0.970 69 Y CA -1.937 56.092 58.100 -0.118 0.000 1.204 69 Y CB 0.938 39.325 38.460 -0.121 0.000 1.122 69 Y HN 0.487 nan 8.280 nan 0.000 0.514 70 P HA -0.057 nan 4.420 nan 0.000 0.226 70 P C -0.305 176.879 177.300 -0.193 0.000 1.153 70 P CA 1.294 64.298 63.100 -0.161 0.000 0.777 70 P CB 0.418 31.985 31.700 -0.222 0.000 0.794 71 I N 0.288 120.783 120.570 -0.125 0.000 2.382 71 I HA 0.212 4.382 4.170 0.001 0.000 0.285 71 I C 0.012 176.054 176.117 -0.125 0.000 1.007 71 I CA -0.579 60.638 61.300 -0.138 0.000 1.142 71 I CB 1.580 39.508 38.000 -0.120 0.000 1.289 71 I HN -0.239 nan 8.210 nan 0.000 0.453 72 E N 5.980 126.085 120.200 -0.157 0.000 2.113 72 E HA 0.334 4.684 4.350 0.001 0.000 0.273 72 E C -0.549 175.935 176.600 -0.192 0.000 0.924 72 E CA -0.668 55.572 56.400 -0.267 0.000 0.764 72 E CB 0.710 30.253 29.700 -0.262 0.000 1.104 72 E HN 0.526 nan 8.360 nan 0.000 0.406 73 H N 2.046 121.079 119.070 -0.061 0.000 2.862 73 H HA -0.214 4.342 4.556 0.001 0.000 0.290 73 H C 1.042 176.371 175.328 0.001 0.000 1.211 73 H CA 1.105 57.126 56.048 -0.045 0.000 1.140 73 H CB -1.552 28.183 29.762 -0.047 0.000 1.341 73 H HN 1.076 nan 8.280 nan 0.000 0.392 74 G N -1.001 107.836 108.800 0.061 0.000 2.195 74 G HA2 -0.282 3.679 3.960 0.001 0.000 0.246 74 G HA3 -0.282 3.679 3.960 0.001 0.000 0.246 74 G C 0.107 175.034 174.900 0.044 0.000 0.984 74 G CA 0.189 45.329 45.100 0.067 0.000 0.633 74 G HN 0.363 nan 8.290 nan 0.000 0.525 75 I N 1.686 122.272 120.570 0.027 0.000 2.377 75 I HA 0.468 4.639 4.170 0.001 0.000 0.293 75 I C 0.954 177.011 176.117 -0.100 0.000 0.987 75 I CA -1.912 59.390 61.300 0.003 0.000 1.185 75 I CB 1.228 39.253 38.000 0.041 0.000 1.341 75 I HN 0.035 nan 8.210 nan 0.000 0.455 76 I N 5.410 125.872 120.570 -0.180 0.000 2.533 76 I HA 0.010 4.181 4.170 0.001 0.000 0.284 76 I C 1.392 177.188 176.117 -0.536 0.000 1.109 76 I CA 0.415 61.443 61.300 -0.453 0.000 1.412 76 I CB 0.651 38.198 38.000 -0.755 0.000 1.396 76 I HN 0.774 nan 8.210 nan 0.000 0.543 77 T N 0.708 114.978 114.554 -0.473 0.000 2.975 77 T HA 0.144 4.494 4.350 0.001 0.000 0.261 77 T C 0.447 174.932 174.700 -0.358 0.000 0.984 77 T CA -0.285 61.614 62.100 -0.334 0.000 0.911 77 T CB 0.131 68.908 68.868 -0.152 0.000 1.127 77 T HN 0.452 nan 8.240 nan 0.000 0.514 78 N N -0.226 118.204 118.700 -0.450 0.000 2.448 78 N HA 0.301 5.041 4.740 0.001 0.000 0.279 78 N C -0.644 174.649 175.510 -0.362 0.000 1.025 78 N CA -0.725 52.148 53.050 -0.295 0.000 0.898 78 N CB 1.302 39.697 38.487 -0.153 0.000 1.303 78 N HN 0.281 nan 8.380 nan 0.000 0.495 79 W N 1.757 123.066 121.300 0.014 0.000 2.494 79 W HA 0.093 4.754 4.660 0.000 0.000 0.286 79 W C 1.587 178.131 176.519 0.042 0.000 1.218 79 W CA 0.063 57.431 57.345 0.040 0.000 1.313 79 W CB 0.299 29.810 29.460 0.085 0.000 1.105 79 W HN 0.472 nan 8.180 nan 0.000 0.561 80 D N 0.517 121.051 120.400 0.223 0.000 2.123 80 D HA -0.182 4.458 4.640 0.001 0.000 0.196 80 D C 1.246 177.593 176.300 0.079 0.000 0.992 80 D CA 1.680 55.766 54.000 0.142 0.000 0.833 80 D CB -0.513 40.344 40.800 0.094 0.000 0.954 80 D HN 0.149 nan 8.370 nan 0.000 0.455 81 D N -0.239 120.165 120.400 0.007 0.000 2.149 81 D HA -0.082 4.559 4.640 0.001 0.000 0.201 81 D C 1.911 178.145 176.300 -0.109 0.000 0.972 81 D CA 0.434 54.401 54.000 -0.054 0.000 0.835 81 D CB -0.131 40.613 40.800 -0.094 0.000 0.966 81 D HN 0.015 nan 8.370 nan 0.000 0.476 82 M N 0.684 120.171 119.600 -0.188 0.000 2.159 82 M HA -0.086 4.394 4.480 0.001 0.000 0.263 82 M C 1.580 177.704 176.300 -0.293 0.000 1.063 82 M CA 1.429 56.466 55.300 -0.439 0.000 1.110 82 M CB -0.123 32.108 32.600 -0.615 0.000 1.374 82 M HN -0.041 nan 8.290 nan 0.000 0.411 83 E N -0.496 119.793 120.200 0.148 0.000 2.118 83 E HA -0.247 4.103 4.350 0.001 0.000 0.195 83 E C 1.939 178.830 176.600 0.484 0.000 0.992 83 E CA 1.435 58.143 56.400 0.514 0.000 0.804 83 E CB -0.132 29.811 29.700 0.405 0.000 0.741 83 E HN 0.539 nan 8.360 nan 0.000 0.458 84 K N 0.461 121.000 120.400 0.231 0.000 2.057 84 K HA -0.086 4.234 4.320 0.001 0.000 0.206 84 K C 2.106 178.847 176.600 0.234 0.000 1.050 84 K CA 0.936 57.343 56.287 0.201 0.000 0.935 84 K CB -0.045 32.492 32.500 0.062 0.000 0.715 84 K HN 0.104 nan 8.250 nan 0.000 0.439 85 I N -0.356 120.266 120.570 0.087 0.000 2.226 85 I HA -0.255 3.915 4.170 0.001 0.000 0.245 85 I C 1.902 178.116 176.117 0.162 0.000 1.100 85 I CA 0.987 62.332 61.300 0.075 0.000 1.374 85 I CB -0.211 37.714 38.000 -0.125 0.000 1.057 85 I HN 0.324 nan 8.210 nan 0.000 0.413 86 W N 0.368 121.730 121.300 0.103 0.000 2.436 86 W HA -0.148 4.512 4.660 0.000 0.000 0.284 86 W C 2.625 178.978 176.519 -0.277 0.000 1.225 86 W CA 1.014 58.214 57.345 -0.243 0.000 1.271 86 W CB -1.208 28.074 29.460 -0.296 0.000 1.114 86 W HN 0.340 nan 8.180 nan 0.000 0.559 87 H N -0.861 118.430 119.070 0.369 0.000 2.389 87 H HA -0.175 4.381 4.556 0.001 0.000 0.299 87 H C 1.966 177.536 175.328 0.403 0.000 1.081 87 H CA 2.186 58.570 56.048 0.559 0.000 1.345 87 H CB -0.229 29.917 29.762 0.640 0.000 1.393 87 H HN 0.155 nan 8.280 nan 0.000 0.520 88 H N 0.068 119.300 119.070 0.270 0.000 2.395 88 H HA -0.044 4.512 4.556 0.001 0.000 0.299 88 H C 2.025 177.276 175.328 -0.129 0.000 1.070 88 H CA 2.124 58.209 56.048 0.061 0.000 1.356 88 H CB -0.014 29.718 29.762 -0.051 0.000 1.401 88 H HN 0.217 nan 8.280 nan 0.000 0.524 89 T N 0.319 114.814 114.554 -0.099 0.000 2.652 89 T HA -0.152 4.198 4.350 0.001 0.000 0.267 89 T C 1.564 176.060 174.700 -0.340 0.000 1.039 89 T CA 1.665 63.642 62.100 -0.205 0.000 1.153 89 T CB -0.428 68.335 68.868 -0.175 0.000 0.863 89 T HN 0.175 nan 8.240 nan 0.000 0.428 90 F N 0.155 119.935 119.950 -0.283 0.000 2.060 90 F HA 0.063 4.590 4.527 0.001 0.000 0.295 90 F C 2.149 177.629 175.800 -0.532 0.000 1.120 90 F CA 0.665 58.353 58.000 -0.519 0.000 1.205 90 F CB -1.051 37.432 39.000 -0.861 0.000 0.986 90 F HN 0.193 nan 8.300 nan 0.000 0.470 91 Y N -0.828 119.444 120.300 -0.047 0.000 2.448 91 Y HA 0.018 4.568 4.550 0.001 0.000 0.289 91 Y C 1.866 177.684 175.900 -0.137 0.000 1.114 91 Y CA 0.824 58.863 58.100 -0.102 0.000 1.235 91 Y CB -0.713 37.629 38.460 -0.196 0.000 1.045 91 Y HN 0.040 nan 8.280 nan 0.000 0.554 92 N N -1.001 117.608 118.700 -0.151 0.000 2.511 92 N HA -0.050 4.691 4.740 0.001 0.000 0.190 92 N C 1.578 176.874 175.510 -0.357 0.000 1.037 92 N CA 0.728 53.598 53.050 -0.301 0.000 0.895 92 N CB 0.097 38.232 38.487 -0.588 0.000 1.149 92 N HN 0.033 nan 8.380 nan 0.000 0.437 93 E N 0.749 120.646 120.200 -0.505 0.000 2.033 93 E HA 0.039 4.389 4.350 0.001 0.000 0.189 93 E C 1.870 178.366 176.600 -0.173 0.000 0.979 93 E CA 0.802 56.988 56.400 -0.356 0.000 0.802 93 E CB -0.119 29.332 29.700 -0.416 0.000 0.763 93 E HN 0.316 nan 8.360 nan 0.000 0.449 94 L N -0.185 120.940 121.223 -0.163 0.000 2.249 94 L HA 0.137 4.478 4.340 0.001 0.000 0.207 94 L C 0.344 177.214 176.870 0.001 0.000 1.090 94 L CA 0.090 54.872 54.840 -0.097 0.000 0.802 94 L CB 0.025 41.950 42.059 -0.224 0.000 0.947 94 L HN 0.029 nan 8.230 nan 0.000 0.453 95 R N 0.468 120.947 120.500 -0.035 0.000 3.201 95 R HA -0.105 4.235 4.340 0.001 0.000 0.254 95 R C -0.973 175.353 176.300 0.044 0.000 0.978 95 R CA 0.495 56.604 56.100 0.015 0.000 0.661 95 R CB -2.196 28.123 30.300 0.032 0.000 1.170 95 R HN 0.306 nan 8.270 nan 0.000 0.430 96 V N -3.435 116.472 119.914 -0.011 0.000 3.007 96 V HA 0.910 5.030 4.120 0.001 0.000 0.311 96 V C 0.091 176.133 176.094 -0.086 0.000 1.120 96 V CA -0.700 61.612 62.300 0.020 0.000 0.980 96 V CB 2.371 34.161 31.823 -0.054 0.000 1.033 96 V HN 0.307 nan 8.190 nan 0.000 0.429 97 A N 3.907 126.739 122.820 0.020 0.000 2.302 97 A HA 0.703 5.023 4.320 0.001 0.000 0.295 97 A C -1.099 176.398 177.584 -0.145 0.000 1.235 97 A CA -1.436 50.562 52.037 -0.065 0.000 0.876 97 A CB 0.235 19.253 19.000 0.029 0.000 1.133 97 A HN 0.810 nan 8.150 nan 0.000 0.533 98 P HA -0.241 nan 4.420 nan 0.000 0.217 98 P C 0.941 178.055 177.300 -0.310 0.000 1.148 98 P CA 1.505 64.170 63.100 -0.725 0.000 0.834 98 P CB 0.141 31.116 31.700 -1.207 0.000 0.783 99 E N 0.268 120.364 120.200 -0.173 0.000 2.516 99 E HA -0.119 4.231 4.350 0.001 0.000 0.199 99 E C 0.935 177.462 176.600 -0.122 0.000 1.069 99 E CA 0.721 57.060 56.400 -0.100 0.000 0.876 99 E CB -0.496 29.180 29.700 -0.041 0.000 0.843 99 E HN 0.431 nan 8.360 nan 0.000 0.530 100 E N 0.079 120.178 120.200 -0.169 0.000 2.511 100 E HA 0.114 4.464 4.350 0.001 0.000 0.209 100 E C -0.196 176.069 176.600 -0.559 0.000 0.986 100 E CA -0.028 56.173 56.400 -0.332 0.000 0.974 100 E CB 0.439 29.914 29.700 -0.376 0.000 1.030 100 E HN 0.304 nan 8.360 nan 0.000 0.490 101 H N 0.688 119.686 119.070 -0.120 0.000 2.744 101 H HA 0.271 4.827 4.556 0.001 0.000 0.339 101 H C -2.634 172.583 175.328 -0.186 0.000 1.004 101 H CA -2.413 53.569 56.048 -0.110 0.000 1.257 101 H CB 1.550 31.299 29.762 -0.022 0.000 1.552 101 H HN -0.115 nan 8.280 nan 0.000 0.522 102 P HA -0.032 nan 4.420 nan 0.000 0.264 102 P C -0.281 176.870 177.300 -0.248 0.000 1.183 102 P CA 0.517 63.308 63.100 -0.515 0.000 0.763 102 P CB 0.524 31.508 31.700 -1.193 0.000 0.807 103 T N 4.191 118.701 114.554 -0.073 0.000 2.815 103 T HA 0.381 4.731 4.350 0.001 0.000 0.289 103 T C -0.488 174.421 174.700 0.349 0.000 1.000 103 T CA -0.412 61.767 62.100 0.131 0.000 0.958 103 T CB 0.459 69.359 68.868 0.053 0.000 0.944 103 T HN 0.133 nan 8.240 nan 0.000 0.442 104 L N 5.828 127.283 121.223 0.387 0.000 2.260 104 L HA 0.590 4.930 4.340 0.001 0.000 0.289 104 L C -0.974 175.958 176.870 0.104 0.000 1.057 104 L CA -0.177 54.840 54.840 0.296 0.000 0.811 104 L CB -0.024 42.144 42.059 0.181 0.000 1.184 104 L HN 0.570 nan 8.230 nan 0.000 0.429 105 L N 3.495 124.764 121.223 0.077 0.000 2.331 105 L HA 0.735 5.075 4.340 0.001 0.000 0.268 105 L C 0.301 177.198 176.870 0.045 0.000 1.015 105 L CA -0.769 54.092 54.840 0.035 0.000 0.807 105 L CB 1.948 43.999 42.059 -0.013 0.000 1.293 105 L HN 0.688 nan 8.230 nan 0.000 0.451 106 T N -1.838 112.755 114.554 0.065 0.000 2.908 106 T HA 0.655 5.005 4.350 0.001 0.000 0.290 106 T C -0.880 173.859 174.700 0.064 0.000 1.034 106 T CA -0.796 61.331 62.100 0.045 0.000 1.010 106 T CB 2.081 70.969 68.868 0.032 0.000 1.068 106 T HN 0.734 nan 8.240 nan 0.000 0.481 107 E N 1.246 121.465 120.200 0.033 0.000 2.317 107 E HA 0.671 5.022 4.350 0.001 0.000 0.270 107 E C -0.508 176.089 176.600 -0.005 0.000 0.885 107 E CA -1.621 54.802 56.400 0.038 0.000 0.760 107 E CB 1.816 31.540 29.700 0.041 0.000 1.227 107 E HN 0.877 nan 8.360 nan 0.000 0.434 108 A N 2.887 125.704 122.820 -0.005 0.000 2.520 108 A HA 0.292 4.612 4.320 0.001 0.000 0.235 108 A C -2.141 175.353 177.584 -0.150 0.000 1.065 108 A CA -0.876 51.117 52.037 -0.073 0.000 0.764 108 A CB -0.607 18.397 19.000 0.007 0.000 1.002 108 A HN 0.483 nan 8.150 nan 0.000 0.502 109 P HA 0.209 nan 4.420 nan 0.000 0.266 109 P C 0.420 177.592 177.300 -0.213 0.000 1.195 109 P CA 0.266 63.188 63.100 -0.296 0.000 0.768 109 P CB 0.220 31.649 31.700 -0.451 0.000 0.838 110 L N -1.929 119.244 121.223 -0.083 0.000 4.884 110 L HA -0.283 4.057 4.340 0.001 0.000 0.430 110 L C 0.555 177.439 176.870 0.023 0.000 1.087 110 L CA 0.037 54.871 54.840 -0.010 0.000 1.033 110 L CB -2.005 40.064 42.059 0.018 0.000 2.030 110 L HN 0.484 nan 8.230 nan 0.000 0.762 111 N N 2.203 120.914 118.700 0.018 0.000 2.365 111 N HA 0.140 4.880 4.740 0.001 0.000 0.265 111 N C -2.018 173.538 175.510 0.076 0.000 1.288 111 N CA -0.558 52.527 53.050 0.058 0.000 0.869 111 N CB 0.576 39.100 38.487 0.062 0.000 1.071 111 N HN 0.012 nan 8.380 nan 0.000 0.480 112 P HA -0.047 nan 4.420 nan 0.000 0.265 112 P C 0.597 177.963 177.300 0.110 0.000 1.187 112 P CA -0.038 63.120 63.100 0.097 0.000 0.766 112 P CB 0.574 32.342 31.700 0.112 0.000 0.820 113 K N 3.037 123.495 120.400 0.096 0.000 2.059 113 K HA -0.275 4.045 4.320 0.001 0.000 0.212 113 K C 1.744 178.423 176.600 0.130 0.000 1.050 113 K CA 2.013 58.371 56.287 0.118 0.000 0.927 113 K CB -0.568 31.991 32.500 0.098 0.000 0.714 113 K HN 0.498 nan 8.250 nan 0.000 0.447 114 A N 1.669 124.557 122.820 0.114 0.000 1.940 114 A HA -0.227 4.093 4.320 0.001 0.000 0.219 114 A C 2.010 179.662 177.584 0.113 0.000 1.176 114 A CA 1.787 53.885 52.037 0.101 0.000 0.631 114 A CB -0.795 18.258 19.000 0.089 0.000 0.814 114 A HN 0.503 nan 8.150 nan 0.000 0.446 115 N N -0.215 118.601 118.700 0.193 0.000 2.084 115 N HA -0.198 4.543 4.740 0.001 0.000 0.190 115 N C 2.023 177.701 175.510 0.279 0.000 1.030 115 N CA 1.634 54.887 53.050 0.339 0.000 0.849 115 N CB -0.293 38.408 38.487 0.357 0.000 1.012 115 N HN 0.577 nan 8.380 nan 0.000 0.423 116 R N 0.936 121.550 120.500 0.190 0.000 2.105 116 R HA -0.099 4.242 4.340 0.001 0.000 0.239 116 R C 1.871 178.222 176.300 0.086 0.000 1.135 116 R CA 1.583 57.763 56.100 0.133 0.000 0.967 116 R CB 0.035 30.388 30.300 0.089 0.000 0.861 116 R HN 0.377 nan 8.270 nan 0.000 0.442 117 E N -0.262 119.982 120.200 0.074 0.000 2.072 117 E HA -0.190 4.160 4.350 0.001 0.000 0.190 117 E C 1.836 178.436 176.600 -0.000 0.000 0.982 117 E CA 0.971 57.405 56.400 0.056 0.000 0.803 117 E CB 0.039 29.785 29.700 0.077 0.000 0.755 117 E HN 0.058 nan 8.360 nan 0.000 0.453 118 K N 1.259 121.590 120.400 -0.114 0.000 2.026 118 K HA -0.115 4.205 4.320 0.001 0.000 0.208 118 K C 1.926 178.403 176.600 -0.205 0.000 1.048 118 K CA 1.441 57.522 56.287 -0.344 0.000 0.929 118 K CB -0.186 31.769 32.500 -0.908 0.000 0.713 118 K HN 0.046 nan 8.250 nan 0.000 0.439 119 M N -0.161 119.442 119.600 0.005 0.000 2.082 119 M HA -0.215 4.266 4.480 0.001 0.000 0.258 119 M C 2.003 178.291 176.300 -0.021 0.000 1.069 119 M CA 2.364 57.780 55.300 0.192 0.000 1.102 119 M CB -0.718 32.048 32.600 0.276 0.000 1.336 119 M HN 0.158 nan 8.290 nan 0.000 0.404 120 T N -0.260 114.269 114.554 -0.041 0.000 2.708 120 T HA -0.221 4.129 4.350 0.001 0.000 0.266 120 T C 1.739 176.346 174.700 -0.156 0.000 1.037 120 T CA 1.529 63.558 62.100 -0.119 0.000 1.146 120 T CB -0.334 68.542 68.868 0.013 0.000 0.865 120 T HN 0.472 nan 8.240 nan 0.000 0.435 121 Q N 0.361 120.142 119.800 -0.031 0.000 2.077 121 Q HA -0.137 4.203 4.340 0.001 0.000 0.206 121 Q C 2.314 178.314 176.000 -0.000 0.000 0.989 121 Q CA 1.592 57.410 55.803 0.026 0.000 0.853 121 Q CB -0.337 28.451 28.738 0.084 0.000 0.907 121 Q HN 0.536 nan 8.270 nan 0.000 0.418 122 I N 0.223 120.803 120.570 0.017 0.000 2.179 122 I HA -0.323 3.848 4.170 0.001 0.000 0.242 122 I C 2.523 178.695 176.117 0.092 0.000 1.088 122 I CA 0.897 62.251 61.300 0.091 0.000 1.357 122 I CB -0.285 37.895 38.000 0.300 0.000 1.051 122 I HN 0.337 nan 8.210 nan 0.000 0.409 123 M N -0.179 119.411 119.600 -0.016 0.000 2.073 123 M HA -0.234 4.246 4.480 0.001 0.000 0.258 123 M C 2.417 178.638 176.300 -0.132 0.000 1.070 123 M CA 2.155 57.401 55.300 -0.090 0.000 1.103 123 M CB -1.171 31.179 32.600 -0.417 0.000 1.321 123 M HN 0.153 nan 8.290 nan 0.000 0.405 124 F N 0.138 119.993 119.950 -0.159 0.000 2.293 124 F HA -0.066 4.462 4.527 0.001 0.000 0.297 124 F C 2.332 178.081 175.800 -0.086 0.000 1.089 124 F CA 0.984 58.864 58.000 -0.200 0.000 1.377 124 F CB -0.383 38.297 39.000 -0.532 0.000 1.051 124 F HN 0.295 nan 8.300 nan 0.000 0.511 125 E N -1.540 118.726 120.200 0.111 0.000 2.330 125 E HA 0.011 4.361 4.350 0.001 0.000 0.200 125 E C 1.869 178.476 176.600 0.012 0.000 0.922 125 E CA 0.873 57.328 56.400 0.091 0.000 0.935 125 E CB 0.070 29.840 29.700 0.116 0.000 0.917 125 E HN 0.193 nan 8.360 nan 0.000 0.491 126 T N 0.384 114.897 114.554 -0.070 0.000 2.901 126 T HA 0.018 4.368 4.350 0.001 0.000 0.252 126 T C 1.132 175.649 174.700 -0.304 0.000 1.035 126 T CA 0.770 62.716 62.100 -0.257 0.000 1.142 126 T CB -0.056 68.528 68.868 -0.472 0.000 0.869 126 T HN 0.021 nan 8.240 nan 0.000 0.442 127 F N 1.188 121.186 119.950 0.080 0.000 2.731 127 F HA 0.368 4.896 4.527 0.001 0.000 0.298 127 F C 0.915 176.675 175.800 -0.067 0.000 1.106 127 F CA -0.592 57.417 58.000 0.015 0.000 1.329 127 F CB -0.321 38.669 39.000 -0.017 0.000 1.100 127 F HN 0.017 nan 8.300 nan 0.000 0.592 128 N N 0.560 119.329 118.700 0.116 0.000 2.725 128 N HA -0.153 4.587 4.740 0.001 0.000 0.249 128 N C -0.151 175.389 175.510 0.049 0.000 1.103 128 N CA 0.845 53.949 53.050 0.090 0.000 0.707 128 N CB -1.912 36.614 38.487 0.065 0.000 1.043 128 N HN 0.241 nan 8.380 nan 0.000 0.553 129 V N -1.158 118.758 119.914 0.003 0.000 2.763 129 V HA 0.186 4.306 4.120 0.001 0.000 0.306 129 V C -0.490 175.649 176.094 0.074 0.000 1.059 129 V CA -0.690 61.566 62.300 -0.073 0.000 1.138 129 V CB 0.981 32.680 31.823 -0.207 0.000 0.940 129 V HN -0.035 nan 8.190 nan 0.000 0.489 130 P HA 0.238 nan 4.420 nan 0.000 0.231 130 P C 0.296 177.673 177.300 0.129 0.000 1.168 130 P CA 1.437 64.567 63.100 0.050 0.000 0.779 130 P CB 0.393 32.056 31.700 -0.062 0.000 0.844 131 A N -0.820 122.049 122.820 0.083 0.000 2.601 131 A HA 0.784 5.104 4.320 0.001 0.000 0.291 131 A C -1.066 176.538 177.584 0.033 0.000 1.075 131 A CA -0.559 51.558 52.037 0.133 0.000 0.671 131 A CB 1.020 19.921 19.000 -0.165 0.000 1.277 131 A HN 0.081 nan 8.150 nan 0.000 0.417 132 M N -0.791 118.997 119.600 0.313 0.000 3.147 132 M HA 0.858 5.338 4.480 0.001 0.000 0.276 132 M C -1.246 175.442 176.300 0.647 0.000 1.211 132 M CA -0.510 55.029 55.300 0.400 0.000 0.820 132 M CB 1.059 33.581 32.600 -0.130 0.000 1.621 132 M HN 1.496 nan 8.290 nan 0.000 0.507 133 Y N -0.749 119.739 120.300 0.313 0.000 2.641 133 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 133 Y C -2.233 173.723 175.900 0.093 0.000 1.174 133 Y CA -0.963 57.243 58.100 0.178 0.000 1.057 133 Y CB 1.863 40.404 38.460 0.134 0.000 1.322 133 Y HN 0.755 nan 8.280 nan 0.000 0.457 134 V N 3.937 123.549 119.914 -0.503 0.000 2.407 134 V HA 0.872 4.992 4.120 0.001 0.000 0.291 134 V C -0.345 175.558 176.094 -0.320 0.000 1.018 134 V CA -0.370 61.772 62.300 -0.263 0.000 0.842 134 V CB 0.967 32.681 31.823 -0.182 0.000 0.996 134 V HN 0.904 nan 8.190 nan 0.000 0.426 135 A N 5.216 128.033 122.820 -0.006 0.000 2.325 135 A HA 0.880 5.201 4.320 0.001 0.000 0.333 135 A C -0.410 177.176 177.584 0.005 0.000 1.155 135 A CA -0.725 51.364 52.037 0.088 0.000 0.814 135 A CB 0.756 19.838 19.000 0.136 0.000 1.206 135 A HN 0.803 nan 8.150 nan 0.000 0.482 136 I N 2.110 122.677 120.570 -0.005 0.000 2.452 136 I HA 0.000 4.170 4.170 0.001 0.000 0.287 136 I C 1.376 177.443 176.117 -0.083 0.000 1.079 136 I CA 0.103 61.374 61.300 -0.048 0.000 1.387 136 I CB 0.943 38.912 38.000 -0.052 0.000 1.404 136 I HN 0.892 nan 8.210 nan 0.000 0.522 137 Q N 4.742 124.498 119.800 -0.072 0.000 2.077 137 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 137 Q C 2.226 178.168 176.000 -0.097 0.000 0.989 137 Q CA 2.207 57.970 55.803 -0.067 0.000 0.853 137 Q CB -0.153 28.564 28.738 -0.035 0.000 0.907 137 Q HN 0.912 nan 8.270 nan 0.000 0.418 138 A N -0.040 122.714 122.820 -0.109 0.000 2.067 138 A HA -0.076 4.244 4.320 0.001 0.000 0.219 138 A C 2.212 179.690 177.584 -0.176 0.000 1.158 138 A CA 0.936 52.906 52.037 -0.111 0.000 0.661 138 A CB -0.259 18.684 19.000 -0.094 0.000 0.801 138 A HN 0.214 nan 8.150 nan 0.000 0.452 139 V N 0.022 119.789 119.914 -0.245 0.000 2.379 139 V HA -0.201 3.920 4.120 0.001 0.000 0.245 139 V C 2.495 178.174 176.094 -0.691 0.000 1.044 139 V CA 1.605 63.630 62.300 -0.458 0.000 1.036 139 V CB -0.799 30.761 31.823 -0.438 0.000 0.664 139 V HN 0.568 nan 8.190 nan 0.000 0.453 140 L N -0.025 120.938 121.223 -0.433 0.000 1.990 140 L HA -0.216 4.125 4.340 0.001 0.000 0.213 140 L C 2.711 179.479 176.870 -0.171 0.000 1.072 140 L CA 1.922 56.590 54.840 -0.287 0.000 0.755 140 L CB -0.882 41.085 42.059 -0.153 0.000 0.889 140 L HN 0.288 nan 8.230 nan 0.000 0.432 141 S N 0.029 115.654 115.700 -0.124 0.000 2.365 141 S HA -0.243 4.228 4.470 0.001 0.000 0.225 141 S C 1.888 176.454 174.600 -0.057 0.000 1.039 141 S CA 1.738 59.903 58.200 -0.057 0.000 1.033 141 S CB -0.467 62.707 63.200 -0.043 0.000 0.887 141 S HN 0.242 nan 8.310 nan 0.000 0.447 142 L N 0.752 121.901 121.223 -0.124 0.000 2.013 142 L HA -0.152 4.188 4.340 0.001 0.000 0.212 142 L C 2.048 178.938 176.870 0.033 0.000 1.073 142 L CA 1.843 56.636 54.840 -0.078 0.000 0.753 142 L CB -0.802 41.176 42.059 -0.134 0.000 0.890 142 L HN 0.293 nan 8.230 nan 0.000 0.432 143 Y N -0.274 119.991 120.300 -0.058 0.000 2.207 143 Y HA -0.149 4.402 4.550 0.000 0.000 0.287 143 Y C 2.589 178.458 175.900 -0.051 0.000 1.156 143 Y CA 0.623 58.680 58.100 -0.072 0.000 1.182 143 Y CB -1.650 36.745 38.460 -0.107 0.000 0.979 143 Y HN 0.300 nan 8.280 nan 0.000 0.521 144 A N -0.269 122.619 122.820 0.115 0.000 2.070 144 A HA -0.158 4.162 4.320 0.001 0.000 0.220 144 A C 2.282 179.903 177.584 0.063 0.000 1.159 144 A CA 1.789 53.870 52.037 0.075 0.000 0.656 144 A CB -0.909 18.132 19.000 0.068 0.000 0.800 144 A HN 0.441 nan 8.150 nan 0.000 0.453 145 S N -1.400 114.335 115.700 0.058 0.000 2.631 145 S HA 0.381 4.851 4.470 0.001 0.000 0.217 145 S C 1.170 175.796 174.600 0.044 0.000 0.958 145 S CA 0.876 59.104 58.200 0.047 0.000 0.920 145 S CB -0.667 62.556 63.200 0.039 0.000 0.776 145 S HN 1.946 nan 8.310 nan 0.000 0.517 146 G N 1.035 109.864 108.800 0.048 0.000 2.256 146 G HA2 -0.234 3.726 3.960 0.001 0.000 0.272 146 G HA3 -0.234 3.726 3.960 0.001 0.000 0.272 146 G C -0.143 174.773 174.900 0.027 0.000 1.076 146 G CA -0.003 45.114 45.100 0.027 0.000 0.882 146 G HN 0.656 nan 8.290 nan 0.000 0.497 147 R N -1.585 118.951 120.500 0.060 0.000 2.740 147 R HA 0.651 4.991 4.340 0.001 0.000 0.273 147 R C 1.118 177.486 176.300 0.114 0.000 0.998 147 R CA -0.145 55.989 56.100 0.055 0.000 0.900 147 R CB 1.301 31.630 30.300 0.048 0.000 1.223 147 R HN 0.312 nan 8.270 nan 0.000 0.466 148 T N -3.357 111.228 114.554 0.052 0.000 2.959 148 T HA 0.158 4.508 4.350 0.001 0.000 0.254 148 T C 0.477 175.176 174.700 -0.002 0.000 1.003 148 T CA 0.108 62.253 62.100 0.075 0.000 0.950 148 T CB 0.594 69.433 68.868 -0.049 0.000 1.090 148 T HN 0.363 nan 8.240 nan 0.000 0.503 149 T N 1.370 115.916 114.554 -0.014 0.000 2.829 149 T HA 0.734 5.084 4.350 0.001 0.000 0.280 149 T C -0.108 174.612 174.700 0.034 0.000 0.999 149 T CA -0.156 61.948 62.100 0.006 0.000 0.983 149 T CB 1.502 70.376 68.868 0.011 0.000 0.968 149 T HN 0.736 nan 8.240 nan 0.000 0.446 150 G N 1.474 110.298 108.800 0.039 0.000 2.321 150 G HA2 0.409 4.370 3.960 0.001 0.000 0.298 150 G HA3 0.409 4.370 3.960 0.001 0.000 0.298 150 G C -2.032 172.870 174.900 0.003 0.000 1.385 150 G CA -0.893 44.222 45.100 0.025 0.000 0.856 150 G HN 0.832 nan 8.290 nan 0.000 0.584 151 I N 1.283 121.847 120.570 -0.010 0.000 2.354 151 I HA 0.579 4.749 4.170 0.001 0.000 0.286 151 I C -0.235 175.871 176.117 -0.019 0.000 1.007 151 I CA -0.922 60.360 61.300 -0.030 0.000 1.167 151 I CB 1.142 39.105 38.000 -0.062 0.000 1.320 151 I HN 0.318 nan 8.210 nan 0.000 0.458 152 V N 7.919 127.818 119.914 -0.025 0.000 2.546 152 V HA 0.225 4.345 4.120 0.001 0.000 0.284 152 V C -0.106 175.985 176.094 -0.006 0.000 1.050 152 V CA -0.559 61.731 62.300 -0.018 0.000 0.981 152 V CB 1.468 33.269 31.823 -0.036 0.000 0.990 152 V HN 0.530 nan 8.190 nan 0.000 0.474 153 L N 4.510 125.736 121.223 0.005 0.000 2.276 153 L HA 0.576 4.916 4.340 0.001 0.000 0.286 153 L C -0.550 176.327 176.870 0.011 0.000 1.024 153 L CA 0.263 55.108 54.840 0.009 0.000 0.826 153 L CB 1.198 43.264 42.059 0.010 0.000 1.211 153 L HN 0.652 nan 8.230 nan 0.000 0.422 154 D N 3.029 123.444 120.400 0.024 0.000 2.440 154 D HA 0.319 4.960 4.640 0.001 0.000 0.239 154 D C -1.386 174.930 176.300 0.028 0.000 1.084 154 D CA 0.066 54.083 54.000 0.027 0.000 0.843 154 D CB 1.635 42.458 40.800 0.038 0.000 1.097 154 D HN 0.411 nan 8.370 nan 0.000 0.531 155 S N 2.274 117.977 115.700 0.006 0.000 2.596 155 S HA 0.746 5.217 4.470 0.001 0.000 0.318 155 S C 0.128 174.722 174.600 -0.009 0.000 1.097 155 S CA -0.496 57.700 58.200 -0.006 0.000 1.080 155 S CB 0.959 64.152 63.200 -0.011 0.000 0.991 155 S HN 0.513 nan 8.310 nan 0.000 0.471 156 G N 2.382 111.177 108.800 -0.008 0.000 3.039 156 G HA2 0.284 4.244 3.960 0.001 0.000 0.159 156 G HA3 0.284 4.244 3.960 0.001 0.000 0.159 156 G C 0.118 175.003 174.900 -0.025 0.000 1.284 156 G CA -0.242 44.847 45.100 -0.018 0.000 0.996 156 G HN 0.601 nan 8.290 nan 0.000 0.592 157 D N -1.492 118.887 120.400 -0.035 0.000 2.249 157 D HA 0.134 4.775 4.640 0.001 0.000 0.205 157 D C 2.017 178.277 176.300 -0.066 0.000 0.962 157 D CA 1.453 55.422 54.000 -0.052 0.000 0.860 157 D CB 0.082 40.844 40.800 -0.063 0.000 0.955 157 D HN 0.371 nan 8.370 nan 0.000 0.505 158 G N -0.866 107.907 108.800 -0.045 0.000 2.695 158 G HA2 0.332 4.292 3.960 0.001 0.000 0.205 158 G HA3 0.332 4.292 3.960 0.001 0.000 0.205 158 G C -0.190 174.764 174.900 0.090 0.000 1.068 158 G CA 0.146 45.230 45.100 -0.026 0.000 0.842 158 G HN 0.176 nan 8.290 nan 0.000 0.628 159 V N 0.026 119.958 119.914 0.029 0.000 3.178 159 V HA 0.711 4.831 4.120 0.001 0.000 0.302 159 V C -1.515 174.527 176.094 -0.086 0.000 1.262 159 V CA -0.394 61.886 62.300 -0.033 0.000 1.030 159 V CB 2.438 34.249 31.823 -0.020 0.000 1.074 159 V HN 0.017 nan 8.190 nan 0.000 0.438 160 T N 3.509 117.940 114.554 -0.205 0.000 2.841 160 T HA 0.649 4.999 4.350 0.001 0.000 0.285 160 T C -1.286 173.227 174.700 -0.312 0.000 0.991 160 T CA -0.200 61.796 62.100 -0.173 0.000 0.966 160 T CB 0.781 69.569 68.868 -0.133 0.000 0.962 160 T HN 0.770 nan 8.240 nan 0.000 0.438 161 H N 1.700 120.744 119.070 -0.043 0.000 2.572 161 H HA 0.477 5.033 4.556 0.001 0.000 0.359 161 H C -0.344 174.955 175.328 -0.049 0.000 1.134 161 H CA -0.744 55.277 56.048 -0.045 0.000 1.187 161 H CB 1.195 30.934 29.762 -0.038 0.000 1.597 161 H HN 0.480 nan 8.280 nan 0.000 0.524 162 N N 1.355 120.099 118.700 0.075 0.000 2.437 162 N HA 0.379 5.119 4.740 0.001 0.000 0.259 162 N C -1.414 174.101 175.510 0.009 0.000 0.983 162 N CA -0.471 52.590 53.050 0.019 0.000 0.937 162 N CB 1.730 40.205 38.487 -0.020 0.000 1.122 162 N HN 0.149 nan 8.380 nan 0.000 0.499 163 V N 3.715 123.621 119.914 -0.013 0.000 2.325 163 V HA 0.411 4.531 4.120 0.001 0.000 0.280 163 V C -2.209 173.853 176.094 -0.053 0.000 1.016 163 V CA -1.736 60.539 62.300 -0.042 0.000 0.818 163 V CB 1.132 32.920 31.823 -0.058 0.000 1.019 163 V HN 0.584 nan 8.190 nan 0.000 0.434 164 P HA 0.477 nan 4.420 nan 0.000 0.281 164 P C -0.781 176.507 177.300 -0.019 0.000 1.252 164 P CA -0.040 63.026 63.100 -0.056 0.000 0.778 164 P CB 1.369 33.013 31.700 -0.094 0.000 0.895 165 I N 3.948 124.527 120.570 0.016 0.000 2.533 165 I HA 0.356 4.527 4.170 0.001 0.000 0.290 165 I C -0.882 175.311 176.117 0.127 0.000 1.056 165 I CA -0.973 60.355 61.300 0.046 0.000 1.057 165 I CB 2.138 40.125 38.000 -0.022 0.000 1.240 165 I HN 0.291 nan 8.210 nan 0.000 0.423 166 Y N 5.399 125.712 120.300 0.022 0.000 2.329 166 Y HA 0.319 4.870 4.550 0.001 0.000 0.328 166 Y C 0.307 176.217 175.900 0.017 0.000 0.992 166 Y CA -0.733 57.386 58.100 0.032 0.000 1.151 166 Y CB 1.108 39.603 38.460 0.058 0.000 1.150 166 Y HN 0.748 nan 8.280 nan 0.000 0.450 167 E N 4.218 124.099 120.200 -0.532 0.000 2.539 167 E HA -0.289 4.061 4.350 0.001 0.000 0.253 167 E C 1.018 177.335 176.600 -0.473 0.000 1.145 167 E CA 1.023 57.114 56.400 -0.515 0.000 0.738 167 E CB -1.379 27.931 29.700 -0.650 0.000 1.308 167 E HN 1.305 nan 8.360 nan 0.000 0.409 168 G N -1.217 107.407 108.800 -0.293 0.000 2.213 168 G HA2 -0.321 3.639 3.960 0.001 0.000 0.226 168 G HA3 -0.321 3.639 3.960 0.001 0.000 0.226 168 G C -0.166 174.557 174.900 -0.295 0.000 0.992 168 G CA 0.185 45.138 45.100 -0.245 0.000 0.632 168 G HN 0.306 nan 8.290 nan 0.000 0.511 169 Y N 1.262 121.606 120.300 0.073 0.000 2.335 169 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 169 Y C 0.751 176.683 175.900 0.053 0.000 0.977 169 Y CA -0.696 57.446 58.100 0.071 0.000 1.114 169 Y CB 1.634 40.150 38.460 0.094 0.000 1.182 169 Y HN 0.419 nan 8.280 nan 0.000 0.463 170 A N 4.148 127.062 122.820 0.156 0.000 2.498 170 A HA 0.353 4.674 4.320 0.001 0.000 0.239 170 A C -0.433 177.197 177.584 0.077 0.000 1.068 170 A CA -0.300 51.776 52.037 0.065 0.000 0.766 170 A CB 0.005 19.011 19.000 0.010 0.000 1.003 170 A HN 0.864 nan 8.150 nan 0.000 0.497 171 L N 4.444 125.672 121.223 0.008 0.000 2.288 171 L HA 0.261 4.602 4.340 0.001 0.000 0.283 171 L C -1.652 175.119 176.870 -0.164 0.000 1.072 171 L CA -1.529 53.281 54.840 -0.050 0.000 0.862 171 L CB 1.406 43.390 42.059 -0.126 0.000 1.245 171 L HN 0.542 nan 8.230 nan 0.000 0.432 172 P HA -0.175 nan 4.420 nan 0.000 0.218 172 P C 1.383 178.671 177.300 -0.020 0.000 1.149 172 P CA 1.148 64.243 63.100 -0.009 0.000 0.817 172 P CB -0.082 31.647 31.700 0.050 0.000 0.785 173 H N -0.575 118.494 119.070 -0.002 0.000 2.489 173 H HA 0.125 4.681 4.556 0.001 0.000 0.293 173 H C 1.205 176.525 175.328 -0.014 0.000 1.066 173 H CA 1.541 57.584 56.048 -0.009 0.000 1.305 173 H CB -0.655 29.099 29.762 -0.013 0.000 1.386 173 H HN 0.093 nan 8.280 nan 0.000 0.551 174 A N 1.222 123.757 122.820 -0.476 0.000 2.343 174 A HA 0.288 4.609 4.320 0.001 0.000 0.223 174 A C 1.081 178.564 177.584 -0.169 0.000 1.214 174 A CA -0.524 51.321 52.037 -0.320 0.000 0.900 174 A CB 0.084 18.822 19.000 -0.438 0.000 0.942 174 A HN 0.210 nan 8.150 nan 0.000 0.507 175 I N 2.323 122.817 120.570 -0.126 0.000 2.668 175 I HA 0.032 4.202 4.170 0.001 0.000 0.285 175 I C -0.079 176.036 176.117 -0.004 0.000 1.168 175 I CA 0.446 61.717 61.300 -0.049 0.000 1.424 175 I CB 0.556 38.538 38.000 -0.029 0.000 1.377 175 I HN 0.225 nan 8.210 nan 0.000 0.560 176 M N 7.165 126.774 119.600 0.015 0.000 2.336 176 M HA 0.429 4.909 4.480 0.001 0.000 0.342 176 M C -0.294 176.021 176.300 0.026 0.000 1.128 176 M CA -0.361 54.941 55.300 0.004 0.000 1.016 176 M CB 1.582 34.163 32.600 -0.033 0.000 1.665 176 M HN 0.532 nan 8.290 nan 0.000 0.445 177 R N 2.774 123.248 120.500 -0.043 0.000 2.480 177 R HA 0.667 5.007 4.340 0.001 0.000 0.306 177 R C -1.983 174.180 176.300 -0.227 0.000 0.958 177 R CA -0.718 55.253 56.100 -0.216 0.000 0.861 177 R CB 1.474 31.683 30.300 -0.151 0.000 1.171 177 R HN 0.601 nan 8.270 nan 0.000 0.445 178 L N 4.033 125.082 121.223 -0.290 0.000 2.325 178 L HA 0.388 4.729 4.340 0.001 0.000 0.281 178 L C -0.881 175.840 176.870 -0.248 0.000 1.004 178 L CA -0.200 54.507 54.840 -0.221 0.000 0.823 178 L CB 1.839 43.795 42.059 -0.172 0.000 1.236 178 L HN 0.613 nan 8.230 nan 0.000 0.415 179 D N 5.851 126.103 120.400 -0.247 0.000 3.032 179 D HA 0.230 4.870 4.640 0.001 0.000 0.241 179 D C -0.718 175.478 176.300 -0.173 0.000 1.196 179 D CA 0.697 54.516 54.000 -0.301 0.000 0.927 179 D CB -0.209 40.315 40.800 -0.461 0.000 1.129 179 D HN 0.398 nan 8.370 nan 0.000 0.458 180 L N 0.257 121.403 121.223 -0.128 0.000 2.528 180 L HA 0.637 4.977 4.340 0.001 0.000 0.267 180 L C -1.181 175.646 176.870 -0.071 0.000 0.961 180 L CA -0.291 54.495 54.840 -0.089 0.000 0.866 180 L CB 1.305 43.301 42.059 -0.105 0.000 1.248 180 L HN 0.103 nan 8.230 nan 0.000 0.404 181 A N 2.770 125.566 122.820 -0.040 0.000 3.136 181 A HA 0.658 4.979 4.320 0.001 0.000 0.299 181 A C 0.820 178.402 177.584 -0.004 0.000 1.197 181 A CA 0.148 52.171 52.037 -0.024 0.000 0.640 181 A CB 0.113 19.099 19.000 -0.024 0.000 1.440 181 A HN 0.741 nan 8.150 nan 0.000 0.614 182 G N -0.408 108.395 108.800 0.005 0.000 2.442 182 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 182 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 182 G C 1.426 176.325 174.900 -0.003 0.000 1.141 182 G CA 1.468 46.580 45.100 0.020 0.000 0.763 182 G HN 0.725 nan 8.290 nan 0.000 0.554 183 R N 0.286 120.763 120.500 -0.039 0.000 2.092 183 R HA -0.062 4.279 4.340 0.001 0.000 0.231 183 R C 2.014 178.296 176.300 -0.030 0.000 1.119 183 R CA 1.524 57.587 56.100 -0.061 0.000 0.970 183 R CB -0.188 30.029 30.300 -0.138 0.000 0.864 183 R HN 0.287 nan 8.270 nan 0.000 0.440 184 D N 0.570 120.959 120.400 -0.018 0.000 2.144 184 D HA -0.162 4.479 4.640 0.001 0.000 0.200 184 D C 2.007 178.332 176.300 0.040 0.000 0.978 184 D CA 1.075 55.076 54.000 0.002 0.000 0.833 184 D CB -0.046 40.743 40.800 -0.017 0.000 0.961 184 D HN 0.299 nan 8.370 nan 0.000 0.470 185 L N 0.849 122.097 121.223 0.042 0.000 2.017 185 L HA -0.149 4.191 4.340 0.001 0.000 0.208 185 L C 2.636 179.558 176.870 0.086 0.000 1.073 185 L CA 1.158 56.050 54.840 0.087 0.000 0.745 185 L CB -0.910 41.203 42.059 0.090 0.000 0.894 185 L HN 0.002 nan 8.230 nan 0.000 0.432 186 T N -0.813 113.763 114.554 0.037 0.000 2.746 186 T HA -0.178 4.172 4.350 0.001 0.000 0.267 186 T C 1.451 176.146 174.700 -0.009 0.000 1.039 186 T CA 1.588 63.683 62.100 -0.009 0.000 1.142 186 T CB -0.256 68.596 68.868 -0.027 0.000 0.866 186 T HN 0.307 nan 8.240 nan 0.000 0.444 187 D N -0.023 120.392 120.400 0.025 0.000 2.117 187 D HA -0.062 4.578 4.640 0.001 0.000 0.197 187 D C 1.705 178.053 176.300 0.081 0.000 0.987 187 D CA 0.813 54.838 54.000 0.041 0.000 0.829 187 D CB -0.457 40.371 40.800 0.046 0.000 0.961 187 D HN 0.368 nan 8.370 nan 0.000 0.460 188 Y N 1.185 121.466 120.300 -0.032 0.000 2.128 188 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 188 Y C 2.099 177.968 175.900 -0.050 0.000 1.154 188 Y CA 0.885 58.964 58.100 -0.034 0.000 1.149 188 Y CB -0.588 37.846 38.460 -0.043 0.000 0.976 188 Y HN -0.073 nan 8.280 nan 0.000 0.505 189 L N 0.119 121.250 121.223 -0.153 0.000 2.079 189 L HA -0.258 4.082 4.340 0.001 0.000 0.210 189 L C 2.230 178.979 176.870 -0.201 0.000 1.081 189 L CA 1.929 56.623 54.840 -0.243 0.000 0.752 189 L CB -0.790 41.160 42.059 -0.181 0.000 0.896 189 L HN 0.335 nan 8.230 nan 0.000 0.433 190 M N -1.011 118.516 119.600 -0.121 0.000 2.159 190 M HA -0.248 4.233 4.480 0.001 0.000 0.263 190 M C 2.275 178.574 176.300 -0.002 0.000 1.063 190 M CA 1.932 57.209 55.300 -0.037 0.000 1.110 190 M CB -0.397 32.215 32.600 0.021 0.000 1.374 190 M HN 0.191 nan 8.290 nan 0.000 0.411 191 K N 1.478 121.848 120.400 -0.049 0.000 2.031 191 K HA -0.135 4.185 4.320 0.001 0.000 0.205 191 K C 1.801 178.344 176.600 -0.094 0.000 1.049 191 K CA 1.409 57.676 56.287 -0.034 0.000 0.939 191 K CB -0.240 32.270 32.500 0.016 0.000 0.717 191 K HN 0.515 nan 8.250 nan 0.000 0.438 192 I N -1.453 118.968 120.570 -0.248 0.000 2.439 192 I HA -0.129 4.042 4.170 0.001 0.000 0.251 192 I C 1.786 177.830 176.117 -0.123 0.000 1.139 192 I CA 0.872 62.022 61.300 -0.251 0.000 1.438 192 I CB -0.286 37.432 38.000 -0.471 0.000 1.085 192 I HN 0.033 nan 8.210 nan 0.000 0.427 193 L N 1.202 122.390 121.223 -0.058 0.000 2.131 193 L HA -0.129 4.211 4.340 0.001 0.000 0.210 193 L C 2.667 179.623 176.870 0.143 0.000 1.092 193 L CA 1.616 56.520 54.840 0.106 0.000 0.759 193 L CB -0.920 41.273 42.059 0.223 0.000 0.903 193 L HN 0.301 nan 8.230 nan 0.000 0.435 194 T N -0.757 113.860 114.554 0.104 0.000 2.788 194 T HA -0.228 4.122 4.350 0.001 0.000 0.268 194 T C 1.692 176.391 174.700 -0.002 0.000 1.044 194 T CA 1.563 63.706 62.100 0.072 0.000 1.139 194 T CB -0.192 68.714 68.868 0.062 0.000 0.867 194 T HN 0.513 nan 8.240 nan 0.000 0.454 195 E N 1.205 121.392 120.200 -0.022 0.000 2.478 195 E HA -0.108 4.243 4.350 0.001 0.000 0.198 195 E C 2.074 178.627 176.600 -0.077 0.000 1.046 195 E CA 0.530 56.904 56.400 -0.043 0.000 0.870 195 E CB -0.074 29.607 29.700 -0.033 0.000 0.818 195 E HN 0.385 nan 8.360 nan 0.000 0.527 196 R N -0.428 120.006 120.500 -0.111 0.000 2.334 196 R HA 0.060 4.401 4.340 0.001 0.000 0.216 196 R C 0.914 177.006 176.300 -0.346 0.000 0.905 196 R CA 0.839 56.820 56.100 -0.199 0.000 1.064 196 R CB 0.273 30.458 30.300 -0.192 0.000 1.046 196 R HN 0.310 nan 8.270 nan 0.000 0.508 197 G N -0.478 108.156 108.800 -0.277 0.000 2.211 197 G HA2 -0.238 3.722 3.960 0.001 0.000 0.201 197 G HA3 -0.238 3.722 3.960 0.001 0.000 0.201 197 G C -0.240 174.514 174.900 -0.243 0.000 0.997 197 G CA -0.303 44.629 45.100 -0.280 0.000 0.652 197 G HN 0.292 nan 8.290 nan 0.000 0.500 198 Y N 0.845 121.144 120.300 -0.002 0.000 2.307 198 Y HA 0.586 5.136 4.550 0.001 0.000 0.324 198 Y C 1.022 176.870 175.900 -0.086 0.000 1.238 198 Y CA -0.026 58.043 58.100 -0.053 0.000 1.280 198 Y CB 1.835 40.339 38.460 0.073 0.000 1.248 198 Y HN 0.117 nan 8.280 nan 0.000 0.508 199 S N 3.293 118.952 115.700 -0.069 0.000 2.269 199 S HA 0.430 4.900 4.470 0.001 0.000 0.194 199 S C -1.393 173.068 174.600 -0.232 0.000 1.547 199 S CA -0.616 57.527 58.200 -0.094 0.000 1.186 199 S CB -0.845 62.307 63.200 -0.080 0.000 1.069 199 S HN 0.496 nan 8.310 nan 0.000 0.473 200 F N 3.338 123.314 119.950 0.042 0.000 2.334 200 F HA 0.479 5.006 4.527 0.001 0.000 0.367 200 F C 0.854 176.660 175.800 0.010 0.000 1.115 200 F CA -0.289 57.719 58.000 0.013 0.000 1.116 200 F CB 1.676 40.672 39.000 -0.007 0.000 1.230 200 F HN 0.338 nan 8.300 nan 0.000 0.484 201 V N 0.433 120.435 119.914 0.146 0.000 3.193 201 V HA -0.009 4.111 4.120 0.001 0.000 0.237 201 V C 0.822 176.960 176.094 0.074 0.000 1.447 201 V CA 0.722 63.075 62.300 0.088 0.000 1.227 201 V CB 0.878 32.728 31.823 0.045 0.000 1.040 201 V HN 0.726 nan 8.190 nan 0.000 0.458 202 T N -1.234 113.364 114.554 0.073 0.000 2.849 202 T HA 0.160 4.510 4.350 0.001 0.000 0.284 202 T C 1.459 176.199 174.700 0.067 0.000 1.004 202 T CA 0.564 62.699 62.100 0.058 0.000 1.021 202 T CB 1.340 70.235 68.868 0.045 0.000 1.013 202 T HN 0.429 nan 8.240 nan 0.000 0.527 203 T N -1.026 113.561 114.554 0.054 0.000 2.867 203 T HA 0.010 4.360 4.350 0.001 0.000 0.268 203 T C 2.317 177.051 174.700 0.057 0.000 1.057 203 T CA 0.793 62.927 62.100 0.057 0.000 1.136 203 T CB -0.891 68.010 68.868 0.054 0.000 0.874 203 T HN 0.827 nan 8.240 nan 0.000 0.466 204 A N 2.136 124.988 122.820 0.054 0.000 1.908 204 A HA -0.119 4.201 4.320 0.001 0.000 0.218 204 A C 2.318 179.950 177.584 0.079 0.000 1.181 204 A CA 1.648 53.719 52.037 0.057 0.000 0.627 204 A CB -0.689 18.340 19.000 0.048 0.000 0.818 204 A HN 0.667 nan 8.150 nan 0.000 0.445 205 E N -1.016 119.248 120.200 0.107 0.000 2.208 205 E HA -0.163 4.187 4.350 0.001 0.000 0.193 205 E C 2.181 178.861 176.600 0.133 0.000 0.988 205 E CA 0.860 57.371 56.400 0.185 0.000 0.828 205 E CB -0.136 29.720 29.700 0.261 0.000 0.763 205 E HN 0.626 nan 8.360 nan 0.000 0.478 206 R N 1.132 121.680 120.500 0.081 0.000 2.152 206 R HA -0.152 4.188 4.340 0.001 0.000 0.232 206 R C 1.817 178.116 176.300 -0.002 0.000 1.117 206 R CA 1.097 57.213 56.100 0.027 0.000 0.981 206 R CB 0.181 30.503 30.300 0.038 0.000 0.870 206 R HN 0.008 nan 8.270 nan 0.000 0.451 207 E N 0.508 120.722 120.200 0.024 0.000 2.107 207 E HA -0.128 4.223 4.350 0.001 0.000 0.191 207 E C 1.977 178.577 176.600 -0.001 0.000 0.982 207 E CA 1.025 57.436 56.400 0.019 0.000 0.809 207 E CB -0.100 29.624 29.700 0.039 0.000 0.756 207 E HN 0.458 nan 8.360 nan 0.000 0.459 208 I N 0.544 121.121 120.570 0.011 0.000 2.286 208 I HA -0.219 3.951 4.170 0.001 0.000 0.248 208 I C 2.252 178.239 176.117 -0.218 0.000 1.115 208 I CA 0.712 62.009 61.300 -0.005 0.000 1.392 208 I CB -0.138 37.930 38.000 0.114 0.000 1.065 208 I HN -0.075 nan 8.210 nan 0.000 0.418 209 V N 0.593 120.325 119.914 -0.302 0.000 2.591 209 V HA -0.183 3.937 4.120 0.001 0.000 0.249 209 V C 2.557 178.494 176.094 -0.263 0.000 1.053 209 V CA 1.412 63.449 62.300 -0.437 0.000 1.068 209 V CB -0.765 30.775 31.823 -0.471 0.000 0.689 209 V HN 0.399 nan 8.190 nan 0.000 0.462 210 R N 0.445 120.855 120.500 -0.150 0.000 2.081 210 R HA -0.226 4.114 4.340 0.001 0.000 0.235 210 R C 2.106 178.350 176.300 -0.094 0.000 1.131 210 R CA 2.232 58.276 56.100 -0.092 0.000 0.960 210 R CB -0.375 29.898 30.300 -0.046 0.000 0.856 210 R HN 0.569 nan 8.270 nan 0.000 0.436 211 D N 0.193 120.540 120.400 -0.087 0.000 2.097 211 D HA -0.136 4.504 4.640 0.001 0.000 0.195 211 D C 1.935 178.176 176.300 -0.099 0.000 0.989 211 D CA 1.444 55.423 54.000 -0.035 0.000 0.827 211 D CB -0.042 40.801 40.800 0.071 0.000 0.966 211 D HN 0.312 nan 8.370 nan 0.000 0.456 212 I N 0.299 120.660 120.570 -0.348 0.000 2.163 212 I HA -0.269 3.902 4.170 0.001 0.000 0.243 212 I C 2.550 178.545 176.117 -0.204 0.000 1.085 212 I CA 1.148 62.150 61.300 -0.496 0.000 1.347 212 I CB -0.418 37.111 38.000 -0.784 0.000 1.044 212 I HN 0.071 nan 8.210 nan 0.000 0.408 213 K N 1.312 121.616 120.400 -0.160 0.000 2.059 213 K HA -0.260 4.060 4.320 0.001 0.000 0.212 213 K C 1.901 178.500 176.600 -0.002 0.000 1.050 213 K CA 2.078 58.344 56.287 -0.035 0.000 0.927 213 K CB -0.083 32.410 32.500 -0.012 0.000 0.714 213 K HN 0.403 nan 8.250 nan 0.000 0.447 214 E N -0.422 119.745 120.200 -0.055 0.000 2.216 214 E HA -0.081 4.270 4.350 0.001 0.000 0.192 214 E C 1.804 178.389 176.600 -0.025 0.000 0.988 214 E CA 0.581 56.933 56.400 -0.080 0.000 0.834 214 E CB 0.280 29.933 29.700 -0.077 0.000 0.772 214 E HN 0.214 nan 8.360 nan 0.000 0.479 215 K N -0.016 120.395 120.400 0.019 0.000 2.284 215 K HA 0.116 4.437 4.320 0.001 0.000 0.198 215 K C 1.735 178.385 176.600 0.084 0.000 1.048 215 K CA 0.518 56.844 56.287 0.064 0.000 0.987 215 K CB 0.665 33.244 32.500 0.132 0.000 0.800 215 K HN 0.166 nan 8.250 nan 0.000 0.486 216 L N -0.480 120.795 121.223 0.085 0.000 2.902 216 L HA 0.191 4.532 4.340 0.001 0.000 0.254 216 L C 0.480 177.475 176.870 0.208 0.000 1.115 216 L CA -0.238 54.676 54.840 0.124 0.000 0.947 216 L CB 0.751 42.860 42.059 0.083 0.000 1.369 216 L HN -0.092 nan 8.230 nan 0.000 0.538 217 C N 1.081 120.508 119.300 0.212 0.000 2.605 217 C HA 0.368 4.828 4.460 0.001 0.000 0.404 217 C C 0.085 175.361 174.990 0.477 0.000 1.284 217 C CA -0.357 58.838 59.018 0.295 0.000 2.199 217 C CB -0.666 27.275 27.740 0.334 0.000 2.647 217 C HN 0.374 nan 8.230 nan 0.000 0.604 218 Y N -0.779 119.669 120.300 0.247 0.000 2.689 218 Y HA 0.743 5.293 4.550 0.001 0.000 0.333 218 Y C -1.112 174.888 175.900 0.167 0.000 1.190 218 Y CA -1.371 56.873 58.100 0.241 0.000 1.063 218 Y CB 0.583 39.141 38.460 0.164 0.000 1.294 218 Y HN 0.237 nan 8.280 nan 0.000 0.466 219 V N 2.591 122.617 119.914 0.187 0.000 2.350 219 V HA 0.665 4.785 4.120 0.001 0.000 0.276 219 V C 0.371 176.492 176.094 0.045 0.000 1.028 219 V CA -0.525 61.798 62.300 0.039 0.000 0.860 219 V CB 0.578 32.484 31.823 0.138 0.000 0.990 219 V HN 0.985 nan 8.190 nan 0.000 0.453 220 A N 4.323 127.063 122.820 -0.133 0.000 2.511 220 A HA 0.313 4.634 4.320 0.001 0.000 0.242 220 A C 1.019 178.521 177.584 -0.136 0.000 1.069 220 A CA -0.196 51.742 52.037 -0.165 0.000 0.763 220 A CB 0.171 18.909 19.000 -0.438 0.000 1.001 220 A HN 0.880 nan 8.150 nan 0.000 0.498 221 L N 1.180 122.345 121.223 -0.097 0.000 2.131 221 L HA 0.024 4.364 4.340 0.001 0.000 0.210 221 L C 0.435 177.222 176.870 -0.137 0.000 1.092 221 L CA 2.023 56.795 54.840 -0.113 0.000 0.759 221 L CB -0.120 41.897 42.059 -0.070 0.000 0.903 221 L HN 0.776 nan 8.230 nan 0.000 0.435 222 D N -2.159 118.162 120.400 -0.131 0.000 2.736 222 D HA 0.008 4.649 4.640 0.001 0.000 0.243 222 D C 0.448 176.689 176.300 -0.098 0.000 1.304 222 D CA -0.468 53.476 54.000 -0.095 0.000 0.934 222 D CB 1.015 41.768 40.800 -0.078 0.000 1.382 222 D HN 0.015 nan 8.370 nan 0.000 0.571 223 F N 4.111 123.965 119.950 -0.159 0.000 2.069 223 F HA -0.116 4.411 4.527 0.001 0.000 0.298 223 F C 1.988 177.753 175.800 -0.058 0.000 1.113 223 F CA 1.634 59.570 58.000 -0.107 0.000 1.214 223 F CB 0.223 39.226 39.000 0.006 0.000 0.978 223 F HN 0.454 nan 8.300 nan 0.000 0.474 224 E N 0.263 120.497 120.200 0.056 0.000 2.033 224 E HA -0.289 4.061 4.350 0.001 0.000 0.199 224 E C 2.013 178.533 176.600 -0.133 0.000 1.011 224 E CA 1.606 57.987 56.400 -0.032 0.000 0.815 224 E CB -0.426 29.313 29.700 0.065 0.000 0.755 224 E HN 0.446 nan 8.360 nan 0.000 0.451 225 N N 0.751 119.382 118.700 -0.115 0.000 2.060 225 N HA -0.218 4.522 4.740 0.001 0.000 0.195 225 N C 1.819 177.211 175.510 -0.195 0.000 1.028 225 N CA 1.283 54.257 53.050 -0.127 0.000 0.861 225 N CB -0.439 37.983 38.487 -0.107 0.000 1.029 225 N HN 0.160 nan 8.380 nan 0.000 0.428 226 E N 0.311 120.300 120.200 -0.351 0.000 2.051 226 E HA -0.019 4.331 4.350 0.001 0.000 0.192 226 E C 1.941 178.358 176.600 -0.305 0.000 0.991 226 E CA 0.831 56.898 56.400 -0.555 0.000 0.799 226 E CB -0.105 28.823 29.700 -1.286 0.000 0.748 226 E HN 0.176 nan 8.360 nan 0.000 0.449 227 M N -0.203 119.237 119.600 -0.267 0.000 2.149 227 M HA -0.134 4.346 4.480 0.001 0.000 0.261 227 M C 2.213 178.490 176.300 -0.039 0.000 1.064 227 M CA 1.682 56.937 55.300 -0.075 0.000 1.102 227 M CB -1.147 31.296 32.600 -0.261 0.000 1.369 227 M HN 0.224 nan 8.290 nan 0.000 0.408 228 A N -0.538 122.238 122.820 -0.073 0.000 1.930 228 A HA -0.071 4.250 4.320 0.001 0.000 0.215 228 A C 2.271 179.840 177.584 -0.025 0.000 1.176 228 A CA 1.787 53.800 52.037 -0.039 0.000 0.632 228 A CB -0.922 18.053 19.000 -0.042 0.000 0.819 228 A HN 0.461 nan 8.150 nan 0.000 0.445 229 T N 0.674 115.206 114.554 -0.036 0.000 2.684 229 T HA -0.107 4.244 4.350 0.001 0.000 0.267 229 T C 2.143 176.855 174.700 0.021 0.000 1.036 229 T CA 1.783 63.874 62.100 -0.014 0.000 1.148 229 T CB -0.429 68.421 68.868 -0.030 0.000 0.863 229 T HN 0.568 nan 8.240 nan 0.000 0.436 230 A N 0.958 123.811 122.820 0.054 0.000 2.066 230 A HA 0.396 4.716 4.320 0.001 0.000 0.218 230 A C 2.516 180.125 177.584 0.043 0.000 1.157 230 A CA 1.356 53.444 52.037 0.085 0.000 0.670 230 A CB -0.729 18.374 19.000 0.171 0.000 0.804 230 A HN 0.500 nan 8.150 nan 0.000 0.453 231 A N -0.034 122.800 122.820 0.024 0.000 2.016 231 A HA 0.064 4.384 4.320 0.001 0.000 0.217 231 A C 2.171 179.760 177.584 0.009 0.000 1.162 231 A CA 1.868 53.912 52.037 0.011 0.000 0.662 231 A CB -0.369 18.634 19.000 0.005 0.000 0.812 231 A HN 0.965 nan 8.150 nan 0.000 0.450 232 S N -1.749 113.956 115.700 0.009 0.000 2.603 232 S HA 0.371 4.841 4.470 0.001 0.000 0.232 232 S C 0.408 175.012 174.600 0.007 0.000 1.016 232 S CA 0.573 58.776 58.200 0.005 0.000 0.976 232 S CB -0.303 62.898 63.200 0.001 0.000 0.921 232 S HN 1.127 nan 8.310 nan 0.000 0.516 233 S N 0.844 116.552 115.700 0.013 0.000 2.615 233 S HA 0.574 5.045 4.470 0.001 0.000 0.269 233 S C -0.114 174.501 174.600 0.024 0.000 1.161 233 S CA 0.046 58.255 58.200 0.015 0.000 0.817 233 S CB 0.981 64.187 63.200 0.011 0.000 1.131 233 S HN 0.579 nan 8.310 nan 0.000 0.467 234 S N 0.080 115.795 115.700 0.024 0.000 2.583 234 S HA 0.201 4.672 4.470 0.001 0.000 0.239 234 S C 1.190 175.812 174.600 0.037 0.000 0.966 234 S CA 0.288 58.507 58.200 0.032 0.000 0.973 234 S CB -0.609 62.608 63.200 0.028 0.000 0.794 234 S HN 1.201 nan 8.310 nan 0.000 0.463 235 S N 1.134 116.854 115.700 0.034 0.000 2.527 235 S HA 0.223 4.693 4.470 0.001 0.000 0.222 235 S C 1.253 175.877 174.600 0.039 0.000 0.985 235 S CA -0.035 58.181 58.200 0.027 0.000 0.921 235 S CB -0.600 62.607 63.200 0.013 0.000 0.772 235 S HN 0.605 nan 8.310 nan 0.000 0.529 236 L N 0.430 121.698 121.223 0.075 0.000 2.693 236 L HA 0.365 4.705 4.340 0.001 0.000 0.235 236 L C 0.270 177.218 176.870 0.130 0.000 1.127 236 L CA -0.096 54.819 54.840 0.124 0.000 0.914 236 L CB -0.076 42.123 42.059 0.233 0.000 1.193 236 L HN 0.240 nan 8.230 nan 0.000 0.502 237 E N 1.838 122.093 120.200 0.092 0.000 2.360 237 E HA 0.182 4.533 4.350 0.001 0.000 0.269 237 E C -0.292 176.355 176.600 0.079 0.000 1.022 237 E CA 0.188 56.638 56.400 0.084 0.000 0.887 237 E CB 0.900 30.640 29.700 0.067 0.000 0.990 237 E HN -0.049 nan 8.360 nan 0.000 0.426 238 K N 1.297 121.751 120.400 0.090 0.000 2.385 238 K HA 0.409 4.730 4.320 0.001 0.000 0.248 238 K C -0.719 175.941 176.600 0.101 0.000 0.955 238 K CA -0.748 55.592 56.287 0.089 0.000 0.816 238 K CB 2.274 34.834 32.500 0.100 0.000 1.250 238 K HN 0.302 nan 8.250 nan 0.000 0.434 239 S N 1.064 116.820 115.700 0.094 0.000 2.541 239 S HA 0.430 4.901 4.470 0.001 0.000 0.283 239 S C -1.153 173.535 174.600 0.147 0.000 1.196 239 S CA -0.483 57.779 58.200 0.103 0.000 1.062 239 S CB 0.458 63.695 63.200 0.062 0.000 1.009 239 S HN 0.465 nan 8.310 nan 0.000 0.502 240 Y N 1.728 122.030 120.300 0.004 0.000 2.406 240 Y HA 0.394 4.945 4.550 0.001 0.000 0.340 240 Y C -0.485 175.408 175.900 -0.011 0.000 0.975 240 Y CA -0.755 57.340 58.100 -0.009 0.000 1.056 240 Y CB 1.184 39.627 38.460 -0.027 0.000 1.210 240 Y HN 0.669 nan 8.280 nan 0.000 0.448 241 E N 6.324 126.193 120.200 -0.553 0.000 2.167 241 E HA 0.383 4.734 4.350 0.001 0.000 0.284 241 E C -1.202 175.113 176.600 -0.474 0.000 1.016 241 E CA -0.469 55.703 56.400 -0.380 0.000 0.817 241 E CB 0.710 30.244 29.700 -0.276 0.000 1.080 241 E HN 0.762 nan 8.360 nan 0.000 0.397 242 L N 5.907 127.058 121.223 -0.119 0.000 2.466 242 L HA 0.194 4.534 4.340 0.001 0.000 0.257 242 L C -1.461 175.394 176.870 -0.025 0.000 1.189 242 L CA -1.580 53.276 54.840 0.027 0.000 0.813 242 L CB 0.299 42.417 42.059 0.098 0.000 1.118 242 L HN 0.589 nan 8.230 nan 0.000 0.471 243 P HA -0.193 nan 4.420 nan 0.000 0.216 243 P C 0.503 177.800 177.300 -0.005 0.000 1.150 243 P CA 1.339 64.442 63.100 0.004 0.000 0.843 243 P CB -0.047 31.672 31.700 0.032 0.000 0.787 244 D N -2.914 117.487 120.400 0.002 0.000 2.340 244 D HA 0.172 4.813 4.640 0.001 0.000 0.220 244 D C 1.344 177.637 176.300 -0.011 0.000 1.039 244 D CA 0.542 54.539 54.000 -0.004 0.000 0.866 244 D CB -0.537 40.263 40.800 0.000 0.000 0.913 244 D HN 0.202 nan 8.370 nan 0.000 0.523 245 G N -1.875 106.912 108.800 -0.022 0.000 2.232 245 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 245 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 245 G C 0.531 175.417 174.900 -0.024 0.000 0.996 245 G CA 0.099 45.183 45.100 -0.028 0.000 0.626 245 G HN 0.821 nan 8.290 nan 0.000 0.509 246 Q N 0.239 120.031 119.800 -0.013 0.000 2.352 246 Q HA 0.698 5.038 4.340 0.001 0.000 0.260 246 Q C 0.106 176.105 176.000 -0.002 0.000 0.976 246 Q CA 0.490 56.292 55.803 -0.003 0.000 0.881 246 Q CB 1.503 30.242 28.738 0.002 0.000 1.235 246 Q HN 1.314 nan 8.270 nan 0.000 0.419 247 V N 3.413 123.333 119.914 0.010 0.000 2.417 247 V HA 0.663 4.783 4.120 0.001 0.000 0.291 247 V C 0.073 176.199 176.094 0.053 0.000 1.024 247 V CA -0.368 61.945 62.300 0.020 0.000 0.861 247 V CB 0.843 32.675 31.823 0.014 0.000 0.985 247 V HN 0.942 nan 8.190 nan 0.000 0.436 248 I N 1.517 122.129 120.570 0.070 0.000 2.846 248 I HA 0.812 4.982 4.170 0.001 0.000 0.307 248 I C -0.156 176.044 176.117 0.138 0.000 1.053 248 I CA -0.423 60.926 61.300 0.081 0.000 1.050 248 I CB 2.559 40.450 38.000 -0.182 0.000 1.239 248 I HN 0.418 nan 8.210 nan 0.000 0.439 249 T N 5.230 119.910 114.554 0.210 0.000 2.794 249 T HA 0.635 4.986 4.350 0.001 0.000 0.280 249 T C -0.317 174.508 174.700 0.208 0.000 0.987 249 T CA -0.320 61.886 62.100 0.177 0.000 0.993 249 T CB 1.339 70.294 68.868 0.144 0.000 0.939 249 T HN 0.662 nan 8.240 nan 0.000 0.449 250 I N 0.352 121.002 120.570 0.133 0.000 2.509 250 I HA 0.870 5.040 4.170 0.001 0.000 0.293 250 I C 0.293 176.446 176.117 0.060 0.000 1.020 250 I CA -0.437 60.919 61.300 0.093 0.000 1.088 250 I CB 1.610 39.627 38.000 0.029 0.000 1.267 250 I HN 0.666 nan 8.210 nan 0.000 0.430 251 G N 4.103 112.913 108.800 0.017 0.000 3.345 251 G HA2 0.089 4.049 3.960 0.001 0.000 0.202 251 G HA3 0.089 4.049 3.960 0.001 0.000 0.202 251 G C 0.519 175.368 174.900 -0.086 0.000 1.740 251 G CA 0.273 45.378 45.100 0.008 0.000 0.806 251 G HN 0.761 nan 8.290 nan 0.000 0.718 252 N N 1.114 119.702 118.700 -0.187 0.000 2.334 252 N HA -0.117 4.624 4.740 0.001 0.000 0.187 252 N C 1.447 176.410 175.510 -0.913 0.000 1.016 252 N CA 1.833 54.496 53.050 -0.644 0.000 0.879 252 N CB -0.499 37.694 38.487 -0.491 0.000 0.965 252 N HN 0.537 nan 8.380 nan 0.000 0.438 253 E N 0.555 120.476 120.200 -0.465 0.000 2.171 253 E HA -0.152 4.198 4.350 0.001 0.000 0.197 253 E C 1.922 178.300 176.600 -0.370 0.000 0.997 253 E CA 1.199 57.366 56.400 -0.387 0.000 0.810 253 E CB -0.187 29.372 29.700 -0.235 0.000 0.738 253 E HN 0.470 nan 8.360 nan 0.000 0.467 254 R N -0.312 120.013 120.500 -0.292 0.000 2.103 254 R HA -0.175 4.165 4.340 0.001 0.000 0.242 254 R C 2.081 178.225 176.300 -0.261 0.000 1.142 254 R CA 1.931 57.956 56.100 -0.126 0.000 0.960 254 R CB -0.413 29.981 30.300 0.157 0.000 0.858 254 R HN 0.418 nan 8.270 nan 0.000 0.439 255 F N -1.617 118.091 119.950 -0.402 0.000 2.717 255 F HA 0.354 4.882 4.527 0.001 0.000 0.297 255 F C 1.748 177.405 175.800 -0.238 0.000 1.113 255 F CA -0.491 57.202 58.000 -0.512 0.000 1.319 255 F CB -0.166 38.360 39.000 -0.790 0.000 1.097 255 F HN -0.320 nan 8.300 nan 0.000 0.595 256 R N 0.260 120.408 120.500 -0.587 0.000 2.115 256 R HA -0.112 4.228 4.340 0.001 0.000 0.230 256 R C 2.382 178.587 176.300 -0.157 0.000 1.111 256 R CA 1.390 57.321 56.100 -0.283 0.000 0.976 256 R CB -0.984 29.091 30.300 -0.375 0.000 0.870 256 R HN 0.589 nan 8.270 nan 0.000 0.445 257 C N 1.724 120.919 119.300 -0.175 0.000 2.491 257 C HA -0.002 4.458 4.460 0.001 0.000 0.283 257 C C -0.536 174.399 174.990 -0.092 0.000 1.238 257 C CA 0.762 59.757 59.018 -0.040 0.000 1.735 257 C CB -1.016 26.670 27.740 -0.091 0.000 2.080 257 C HN 0.289 nan 8.230 nan 0.000 0.463 258 P HA -0.055 nan 4.420 nan 0.000 0.234 258 P C 1.024 178.216 177.300 -0.181 0.000 1.167 258 P CA 1.489 64.308 63.100 -0.468 0.000 0.763 258 P CB -0.343 30.676 31.700 -1.134 0.000 0.835 259 E N 0.642 120.796 120.200 -0.077 0.000 2.204 259 E HA -0.122 4.228 4.350 0.001 0.000 0.195 259 E C 1.560 178.168 176.600 0.014 0.000 0.990 259 E CA 1.482 57.905 56.400 0.038 0.000 0.821 259 E CB -1.240 28.431 29.700 -0.049 0.000 0.750 259 E HN 0.115 nan 8.360 nan 0.000 0.477 260 T N 0.714 115.200 114.554 -0.114 0.000 2.929 260 T HA -0.114 4.237 4.350 0.001 0.000 0.271 260 T C 1.687 176.340 174.700 -0.078 0.000 1.085 260 T CA 1.061 63.103 62.100 -0.096 0.000 1.125 260 T CB -0.198 68.529 68.868 -0.236 0.000 0.874 260 T HN 0.168 nan 8.240 nan 0.000 0.494 261 L N -0.410 120.727 121.223 -0.144 0.000 2.083 261 L HA -0.040 4.300 4.340 0.001 0.000 0.209 261 L C 1.982 178.645 176.870 -0.344 0.000 1.083 261 L CA 1.475 56.129 54.840 -0.310 0.000 0.752 261 L CB -0.518 41.226 42.059 -0.526 0.000 0.899 261 L HN 0.270 nan 8.230 nan 0.000 0.433 262 F N -1.600 118.349 119.950 -0.002 0.000 2.619 262 F HA 0.075 4.602 4.527 0.000 0.000 0.293 262 F C 1.333 177.186 175.800 0.089 0.000 1.119 262 F CA -0.024 58.003 58.000 0.044 0.000 1.445 262 F CB 0.174 39.093 39.000 -0.135 0.000 1.119 262 F HN -0.020 nan 8.300 nan 0.000 0.573 263 Q N 0.614 120.542 119.800 0.212 0.000 2.932 263 Q HA 0.325 4.665 4.340 0.001 0.000 0.248 263 Q C -2.373 173.695 176.000 0.114 0.000 0.982 263 Q CA -2.290 53.605 55.803 0.153 0.000 0.730 263 Q CB 1.061 29.900 28.738 0.168 0.000 1.249 263 Q HN -0.075 nan 8.270 nan 0.000 0.476 264 P HA -0.083 nan 4.420 nan 0.000 0.226 264 P C 0.662 177.917 177.300 -0.075 0.000 1.153 264 P CA 0.945 64.020 63.100 -0.042 0.000 0.777 264 P CB 0.312 31.971 31.700 -0.067 0.000 0.794 265 S N -1.992 113.641 115.700 -0.112 0.000 2.507 265 S HA -0.096 4.374 4.470 0.001 0.000 0.235 265 S C 1.667 176.141 174.600 -0.210 0.000 0.988 265 S CA 0.440 58.540 58.200 -0.165 0.000 0.944 265 S CB -1.736 61.354 63.200 -0.184 0.000 0.762 265 S HN 0.058 nan 8.310 nan 0.000 0.526 266 F N 2.418 122.250 119.950 -0.198 0.000 2.192 266 F HA -0.040 4.487 4.527 0.001 0.000 0.301 266 F C 1.901 177.489 175.800 -0.353 0.000 1.079 266 F CA 1.244 59.086 58.000 -0.263 0.000 1.303 266 F CB -0.263 38.514 39.000 -0.371 0.000 1.024 266 F HN 0.360 nan 8.300 nan 0.000 0.494 267 I N -3.276 117.185 120.570 -0.183 0.000 3.914 267 I HA 0.513 4.683 4.170 0.001 0.000 0.333 267 I C 1.154 177.223 176.117 -0.080 0.000 1.449 267 I CA 0.501 61.707 61.300 -0.158 0.000 1.135 267 I CB -0.065 37.813 38.000 -0.205 0.000 1.073 267 I HN 0.118 nan 8.210 nan 0.000 0.401 268 G N 1.897 110.648 108.800 -0.081 0.000 2.136 268 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 268 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 268 G C -0.043 174.816 174.900 -0.069 0.000 0.989 268 G CA 0.060 45.120 45.100 -0.066 0.000 0.682 268 G HN 0.445 nan 8.290 nan 0.000 0.522 269 M N 0.260 119.811 119.600 -0.082 0.000 2.209 269 M HA 0.364 4.844 4.480 0.001 0.000 0.355 269 M C 1.253 177.506 176.300 -0.079 0.000 1.171 269 M CA -0.375 54.878 55.300 -0.078 0.000 1.069 269 M CB 1.033 33.582 32.600 -0.085 0.000 1.622 269 M HN 0.226 nan 8.290 nan 0.000 0.459 270 E N 0.521 120.678 120.200 -0.070 0.000 2.371 270 E HA 0.022 4.372 4.350 0.001 0.000 0.194 270 E C 0.074 176.636 176.600 -0.064 0.000 1.012 270 E CA 0.059 56.420 56.400 -0.066 0.000 0.860 270 E CB 0.139 29.805 29.700 -0.056 0.000 0.811 270 E HN 0.632 nan 8.360 nan 0.000 0.502 271 S N 1.498 117.156 115.700 -0.069 0.000 2.560 271 S HA 0.188 4.658 4.470 0.001 0.000 0.276 271 S C 0.392 174.953 174.600 -0.065 0.000 1.350 271 S CA -0.246 57.912 58.200 -0.070 0.000 1.024 271 S CB 0.734 63.884 63.200 -0.084 0.000 0.864 271 S HN 0.322 nan 8.310 nan 0.000 0.536 272 A N 1.358 124.138 122.820 -0.067 0.000 2.346 272 A HA 0.613 4.934 4.320 0.001 0.000 0.252 272 A C 0.900 178.440 177.584 -0.073 0.000 1.089 272 A CA -0.073 51.919 52.037 -0.074 0.000 0.797 272 A CB -0.414 18.531 19.000 -0.091 0.000 1.047 272 A HN 0.937 nan 8.150 nan 0.000 0.494 273 G N -1.054 107.711 108.800 -0.059 0.000 2.588 273 G HA2 0.409 4.369 3.960 0.001 0.000 0.281 273 G HA3 0.409 4.369 3.960 0.001 0.000 0.281 273 G C 0.949 175.828 174.900 -0.034 0.000 1.236 273 G CA -0.028 45.090 45.100 0.028 0.000 0.969 273 G HN 1.152 nan 8.290 nan 0.000 0.504 274 I N -2.052 118.497 120.570 -0.035 0.000 2.493 274 I HA -0.097 4.074 4.170 0.001 0.000 0.254 274 I C 2.155 178.303 176.117 0.051 0.000 1.160 274 I CA 1.834 63.089 61.300 -0.076 0.000 1.445 274 I CB -0.702 37.167 38.000 -0.218 0.000 1.086 274 I HN 0.748 nan 8.210 nan 0.000 0.433 275 H N 0.884 119.984 119.070 0.049 0.000 2.333 275 H HA 0.020 4.576 4.556 0.001 0.000 0.302 275 H C 1.892 177.295 175.328 0.125 0.000 1.075 275 H CA 1.219 57.355 56.048 0.146 0.000 1.348 275 H CB -0.512 29.399 29.762 0.249 0.000 1.393 275 H HN 0.358 nan 8.280 nan 0.000 0.509 276 E N 0.430 120.258 120.200 -0.622 0.000 2.110 276 E HA -0.148 4.203 4.350 0.001 0.000 0.193 276 E C 2.390 178.953 176.600 -0.063 0.000 0.988 276 E CA 1.867 58.056 56.400 -0.351 0.000 0.804 276 E CB -0.018 29.423 29.700 -0.431 0.000 0.745 276 E HN 0.770 nan 8.360 nan 0.000 0.458 277 T N -1.638 112.867 114.554 -0.082 0.000 2.904 277 T HA -0.078 4.272 4.350 0.001 0.000 0.267 277 T C 2.033 176.719 174.700 -0.024 0.000 1.059 277 T CA 1.367 63.441 62.100 -0.043 0.000 1.137 277 T CB -0.453 68.377 68.868 -0.063 0.000 0.879 277 T HN -0.038 nan 8.240 nan 0.000 0.467 278 T N 0.957 115.512 114.554 0.001 0.000 2.708 278 T HA -0.083 4.268 4.350 0.001 0.000 0.266 278 T C 1.458 176.147 174.700 -0.019 0.000 1.037 278 T CA 1.574 63.672 62.100 -0.003 0.000 1.146 278 T CB -0.663 68.233 68.868 0.047 0.000 0.865 278 T HN 0.548 nan 8.240 nan 0.000 0.435 279 Y N 2.833 123.097 120.300 -0.060 0.000 2.145 279 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 279 Y C 2.250 178.113 175.900 -0.061 0.000 1.145 279 Y CA 1.434 59.507 58.100 -0.045 0.000 1.148 279 Y CB -0.483 37.989 38.460 0.020 0.000 0.981 279 Y HN 0.106 nan 8.280 nan 0.000 0.507 280 N N -0.373 118.320 118.700 -0.013 0.000 2.166 280 N HA -0.191 4.549 4.740 0.001 0.000 0.186 280 N C 2.132 177.547 175.510 -0.158 0.000 1.019 280 N CA 1.366 54.361 53.050 -0.092 0.000 0.856 280 N CB -0.692 37.793 38.487 -0.002 0.000 0.993 280 N HN 0.391 nan 8.380 nan 0.000 0.426 281 S N 0.861 116.478 115.700 -0.138 0.000 2.345 281 S HA 0.036 4.507 4.470 0.001 0.000 0.220 281 S C 2.018 176.500 174.600 -0.196 0.000 1.031 281 S CA 0.547 58.661 58.200 -0.143 0.000 0.996 281 S CB -0.259 62.873 63.200 -0.113 0.000 0.882 281 S HN 0.206 nan 8.310 nan 0.000 0.445 282 I N 1.558 121.969 120.570 -0.265 0.000 2.248 282 I HA -0.215 3.955 4.170 0.001 0.000 0.248 282 I C 2.299 178.243 176.117 -0.287 0.000 1.107 282 I CA 1.129 62.232 61.300 -0.328 0.000 1.373 282 I CB -0.280 37.383 38.000 -0.562 0.000 1.055 282 I HN 0.372 nan 8.210 nan 0.000 0.418 283 M N -0.067 119.323 119.600 -0.350 0.000 2.394 283 M HA -0.093 4.387 4.480 0.001 0.000 0.264 283 M C 1.745 177.962 176.300 -0.138 0.000 1.073 283 M CA 1.318 56.451 55.300 -0.277 0.000 1.111 283 M CB -0.782 31.579 32.600 -0.399 0.000 1.401 283 M HN 0.118 nan 8.290 nan 0.000 0.448 284 K N -0.448 119.885 120.400 -0.112 0.000 2.525 284 K HA 0.087 4.407 4.320 0.001 0.000 0.192 284 K C 0.392 177.012 176.600 0.034 0.000 1.029 284 K CA 0.125 56.398 56.287 -0.023 0.000 1.029 284 K CB -0.235 32.250 32.500 -0.024 0.000 0.814 284 K HN 0.305 nan 8.250 nan 0.000 0.503 285 C N 1.390 120.672 119.300 -0.031 0.000 2.358 285 C HA 0.213 4.674 4.460 0.001 0.000 0.354 285 C C 0.646 175.633 174.990 -0.005 0.000 1.183 285 C CA -1.321 57.698 59.018 0.001 0.000 2.150 285 C CB 1.230 28.928 27.740 -0.070 0.000 2.361 285 C HN 0.400 nan 8.230 nan 0.000 0.535 286 D N 0.872 121.269 120.400 -0.005 0.000 2.533 286 D HA -0.042 4.599 4.640 0.001 0.000 0.236 286 D C 0.949 177.223 176.300 -0.042 0.000 1.137 286 D CA 0.255 54.233 54.000 -0.037 0.000 0.867 286 D CB 0.398 41.152 40.800 -0.077 0.000 1.170 286 D HN 0.558 nan 8.370 nan 0.000 0.474 287 I N 2.872 123.427 120.570 -0.026 0.000 2.399 287 I HA -0.298 3.873 4.170 0.001 0.000 0.254 287 I C 1.185 177.298 176.117 -0.006 0.000 1.146 287 I CA 1.143 62.438 61.300 -0.008 0.000 1.412 287 I CB 0.149 38.150 38.000 0.002 0.000 1.076 287 I HN 0.391 nan 8.210 nan 0.000 0.432 288 D N 0.563 120.946 120.400 -0.029 0.000 2.218 288 D HA -0.154 4.487 4.640 0.001 0.000 0.204 288 D C 1.783 178.072 176.300 -0.019 0.000 0.976 288 D CA 1.516 55.501 54.000 -0.025 0.000 0.853 288 D CB -0.052 40.721 40.800 -0.045 0.000 0.939 288 D HN 0.665 nan 8.370 nan 0.000 0.481 289 I N -3.328 117.214 120.570 -0.047 0.000 4.018 289 I HA 0.251 4.422 4.170 0.001 0.000 0.337 289 I C 1.638 177.768 176.117 0.022 0.000 1.327 289 I CA -0.264 61.026 61.300 -0.017 0.000 1.100 289 I CB 0.359 38.295 38.000 -0.107 0.000 1.025 289 I HN -0.293 nan 8.210 nan 0.000 0.396 290 R N 1.554 122.068 120.500 0.024 0.000 2.096 290 R HA -0.084 4.257 4.340 0.001 0.000 0.235 290 R C 1.924 178.332 176.300 0.180 0.000 1.127 290 R CA 1.403 57.533 56.100 0.050 0.000 0.968 290 R CB -0.256 30.088 30.300 0.073 0.000 0.861 290 R HN 0.266 nan 8.270 nan 0.000 0.440 291 K N 0.738 121.244 120.400 0.176 0.000 2.032 291 K HA -0.155 4.166 4.320 0.001 0.000 0.209 291 K C 1.580 178.282 176.600 0.170 0.000 1.048 291 K CA 1.866 58.266 56.287 0.189 0.000 0.927 291 K CB -0.184 32.382 32.500 0.109 0.000 0.712 291 K HN 0.108 nan 8.250 nan 0.000 0.441 292 D N 0.150 120.623 120.400 0.122 0.000 2.178 292 D HA -0.126 4.515 4.640 0.001 0.000 0.201 292 D C 1.817 178.174 176.300 0.095 0.000 0.980 292 D CA 0.880 54.946 54.000 0.109 0.000 0.842 292 D CB -0.129 40.741 40.800 0.117 0.000 0.948 292 D HN 0.141 nan 8.370 nan 0.000 0.472 293 L N -0.488 120.774 121.223 0.065 0.000 2.005 293 L HA -0.189 4.151 4.340 0.001 0.000 0.207 293 L C 2.377 179.253 176.870 0.011 0.000 1.072 293 L CA 1.029 55.866 54.840 -0.004 0.000 0.744 293 L CB -0.578 41.419 42.059 -0.104 0.000 0.895 293 L HN 0.018 nan 8.230 nan 0.000 0.433 294 Y N 0.313 120.636 120.300 0.038 0.000 2.207 294 Y HA -0.244 4.306 4.550 0.001 0.000 0.287 294 Y C 2.550 178.479 175.900 0.049 0.000 1.156 294 Y CA 1.287 59.416 58.100 0.049 0.000 1.182 294 Y CB -0.560 37.931 38.460 0.051 0.000 0.979 294 Y HN 0.144 nan 8.280 nan 0.000 0.521 295 A N -0.876 122.070 122.820 0.210 0.000 2.235 295 A HA 0.006 4.326 4.320 0.001 0.000 0.208 295 A C 0.868 178.510 177.584 0.098 0.000 1.172 295 A CA 0.692 52.809 52.037 0.132 0.000 0.786 295 A CB -0.284 18.779 19.000 0.105 0.000 0.804 295 A HN 0.421 nan 8.150 nan 0.000 0.479 296 N N 1.076 119.830 118.700 0.090 0.000 2.622 296 N HA 0.056 4.796 4.740 0.001 0.000 0.304 296 N C -1.328 174.210 175.510 0.048 0.000 1.844 296 N CA -0.214 52.873 53.050 0.062 0.000 0.886 296 N CB 0.340 38.859 38.487 0.053 0.000 1.366 296 N HN 0.319 nan 8.380 nan 0.000 0.491 297 N N 1.359 120.094 118.700 0.059 0.000 2.400 297 N HA 0.082 4.823 4.740 0.001 0.000 0.267 297 N C -0.207 175.330 175.510 0.046 0.000 1.208 297 N CA 0.298 53.377 53.050 0.050 0.000 0.951 297 N CB 1.629 40.161 38.487 0.074 0.000 1.227 297 N HN -0.033 nan 8.380 nan 0.000 0.488 298 V N 3.993 123.924 119.914 0.030 0.000 2.439 298 V HA 0.340 4.460 4.120 0.001 0.000 0.282 298 V C 0.571 176.678 176.094 0.023 0.000 1.039 298 V CA -0.468 61.848 62.300 0.026 0.000 0.913 298 V CB 1.443 33.275 31.823 0.015 0.000 0.983 298 V HN 0.510 nan 8.190 nan 0.000 0.460 299 M N 3.783 123.400 119.600 0.029 0.000 2.363 299 M HA 0.571 5.051 4.480 0.001 0.000 0.343 299 M C -0.167 176.141 176.300 0.013 0.000 1.165 299 M CA 0.005 55.321 55.300 0.026 0.000 1.046 299 M CB 1.884 34.509 32.600 0.041 0.000 1.648 299 M HN 0.673 nan 8.290 nan 0.000 0.452 300 S N 1.706 117.409 115.700 0.005 0.000 2.536 300 S HA 0.876 5.346 4.470 0.001 0.000 0.271 300 S C -0.632 173.958 174.600 -0.017 0.000 1.134 300 S CA 0.226 58.422 58.200 -0.006 0.000 0.897 300 S CB 1.755 64.951 63.200 -0.006 0.000 1.094 300 S HN 1.264 nan 8.310 nan 0.000 0.473 301 G N 2.019 110.794 108.800 -0.041 0.000 2.663 301 G HA2 0.181 4.141 3.960 0.001 0.000 0.686 301 G HA3 0.181 4.141 3.960 0.001 0.000 0.686 301 G C 0.726 175.570 174.900 -0.093 0.000 1.246 301 G CA -0.083 44.981 45.100 -0.061 0.000 0.795 301 G HN 1.620 nan 8.290 nan 0.000 0.627 302 G N -0.840 107.888 108.800 -0.121 0.000 2.442 302 G HA2 0.018 3.978 3.960 0.001 0.000 0.219 302 G HA3 0.018 3.978 3.960 0.001 0.000 0.219 302 G C 1.741 176.546 174.900 -0.157 0.000 1.141 302 G CA 2.275 47.279 45.100 -0.159 0.000 0.763 302 G HN 1.395 nan 8.290 nan 0.000 0.554 303 T N 0.706 115.211 114.554 -0.082 0.000 3.113 303 T HA -0.017 4.334 4.350 0.001 0.000 0.263 303 T C 2.284 177.033 174.700 0.081 0.000 1.143 303 T CA 1.494 63.593 62.100 -0.003 0.000 1.090 303 T CB -0.218 68.689 68.868 0.065 0.000 0.922 303 T HN 0.538 nan 8.240 nan 0.000 0.521 304 T N -0.915 113.649 114.554 0.017 0.000 3.235 304 T HA 0.229 4.580 4.350 0.001 0.000 0.251 304 T C 1.431 176.149 174.700 0.029 0.000 1.060 304 T CA -0.241 61.899 62.100 0.067 0.000 0.949 304 T CB -0.264 68.628 68.868 0.040 0.000 1.020 304 T HN 0.036 nan 8.240 nan 0.000 0.564 305 M N 0.520 120.059 119.600 -0.102 0.000 2.502 305 M HA 0.296 4.776 4.480 0.001 0.000 0.243 305 M C -0.394 175.835 176.300 -0.119 0.000 1.130 305 M CA -0.489 54.728 55.300 -0.139 0.000 1.055 305 M CB -0.889 31.581 32.600 -0.216 0.000 1.457 305 M HN 0.350 nan 8.290 nan 0.000 0.488 306 Y N 2.169 122.500 120.300 0.052 0.000 2.729 306 Y HA 0.012 4.562 4.550 0.001 0.000 0.331 306 Y C -1.648 174.318 175.900 0.110 0.000 1.208 306 Y CA -1.566 56.589 58.100 0.091 0.000 1.521 306 Y CB -0.723 37.802 38.460 0.109 0.000 1.233 306 Y HN 0.118 nan 8.280 nan 0.000 0.539 307 P HA -0.023 nan 4.420 nan 0.000 0.265 307 P C 0.887 178.332 177.300 0.242 0.000 1.187 307 P CA 1.543 64.760 63.100 0.196 0.000 0.766 307 P CB 0.587 32.384 31.700 0.162 0.000 0.820 308 G N 2.400 111.301 108.800 0.168 0.000 2.205 308 G HA2 -0.352 3.609 3.960 0.001 0.000 0.261 308 G HA3 -0.352 3.609 3.960 0.001 0.000 0.261 308 G C 0.965 175.956 174.900 0.151 0.000 0.980 308 G CA 0.247 45.438 45.100 0.151 0.000 0.632 308 G HN 0.569 nan 8.290 nan 0.000 0.533 309 I N 0.812 121.504 120.570 0.204 0.000 2.361 309 I HA 0.027 4.198 4.170 0.001 0.000 0.251 309 I C 2.834 179.074 176.117 0.205 0.000 1.133 309 I CA 2.004 63.454 61.300 0.250 0.000 1.413 309 I CB -0.187 37.988 38.000 0.292 0.000 1.073 309 I HN 0.378 nan 8.210 nan 0.000 0.424 310 A N -0.008 122.899 122.820 0.144 0.000 1.929 310 A HA -0.190 4.131 4.320 0.001 0.000 0.216 310 A C 1.852 179.491 177.584 0.092 0.000 1.176 310 A CA 1.689 53.795 52.037 0.115 0.000 0.628 310 A CB -0.476 18.577 19.000 0.089 0.000 0.816 310 A HN 0.384 nan 8.150 nan 0.000 0.444 311 D N -0.851 119.590 120.400 0.069 0.000 2.224 311 D HA -0.085 4.556 4.640 0.001 0.000 0.205 311 D C 2.068 178.373 176.300 0.008 0.000 0.965 311 D CA 1.099 55.120 54.000 0.036 0.000 0.852 311 D CB -0.134 40.679 40.800 0.022 0.000 0.947 311 D HN 0.373 nan 8.370 nan 0.000 0.494 312 R N -0.011 120.486 120.500 -0.004 0.000 2.093 312 R HA 0.090 4.430 4.340 0.001 0.000 0.224 312 R C 2.000 178.269 176.300 -0.050 0.000 1.101 312 R CA 0.737 56.762 56.100 -0.125 0.000 0.979 312 R CB -0.270 29.846 30.300 -0.306 0.000 0.877 312 R HN -0.004 nan 8.270 nan 0.000 0.441 313 M N 0.267 119.944 119.600 0.128 0.000 2.117 313 M HA -0.129 4.352 4.480 0.001 0.000 0.262 313 M C 2.083 178.468 176.300 0.142 0.000 1.065 313 M CA 1.649 57.078 55.300 0.215 0.000 1.114 313 M CB -0.727 32.017 32.600 0.239 0.000 1.361 313 M HN 0.199 nan 8.290 nan 0.000 0.408 314 Q N 0.889 120.748 119.800 0.099 0.000 2.030 314 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 314 Q C 1.993 178.028 176.000 0.058 0.000 0.986 314 Q CA 2.231 58.081 55.803 0.080 0.000 0.843 314 Q CB -0.307 28.465 28.738 0.057 0.000 0.904 314 Q HN 0.422 nan 8.270 nan 0.000 0.420 315 K N -0.562 119.851 120.400 0.021 0.000 2.057 315 K HA -0.183 4.137 4.320 0.001 0.000 0.207 315 K C 1.781 178.380 176.600 -0.001 0.000 1.049 315 K CA 1.512 57.794 56.287 -0.007 0.000 0.931 315 K CB -0.023 32.448 32.500 -0.047 0.000 0.714 315 K HN 0.195 nan 8.250 nan 0.000 0.440 316 E N 0.842 121.042 120.200 -0.000 0.000 2.072 316 E HA -0.145 4.205 4.350 0.001 0.000 0.191 316 E C 2.119 178.804 176.600 0.142 0.000 0.985 316 E CA 0.735 57.155 56.400 0.034 0.000 0.801 316 E CB -0.107 29.579 29.700 -0.023 0.000 0.750 316 E HN 0.336 nan 8.360 nan 0.000 0.452 317 I N 1.452 122.126 120.570 0.173 0.000 2.179 317 I HA -0.191 3.980 4.170 0.001 0.000 0.242 317 I C 2.276 178.479 176.117 0.145 0.000 1.088 317 I CA 1.205 62.633 61.300 0.213 0.000 1.357 317 I CB -1.763 36.393 38.000 0.261 0.000 1.051 317 I HN 0.053 nan 8.210 nan 0.000 0.409 318 T N 1.686 116.292 114.554 0.086 0.000 2.665 318 T HA -0.214 4.137 4.350 0.001 0.000 0.268 318 T C 1.991 176.698 174.700 0.012 0.000 1.035 318 T CA 1.914 64.033 62.100 0.032 0.000 1.151 318 T CB -0.450 68.427 68.868 0.016 0.000 0.862 318 T HN 0.476 nan 8.240 nan 0.000 0.438 319 A N 0.484 123.312 122.820 0.014 0.000 2.070 319 A HA 0.087 4.407 4.320 0.001 0.000 0.220 319 A C 2.182 179.744 177.584 -0.036 0.000 1.159 319 A CA 1.078 53.110 52.037 -0.008 0.000 0.656 319 A CB -0.588 18.409 19.000 -0.005 0.000 0.800 319 A HN 0.522 nan 8.150 nan 0.000 0.453 320 L N -1.593 119.602 121.223 -0.048 0.000 2.463 320 L HA 0.252 4.593 4.340 0.001 0.000 0.219 320 L C 1.457 178.241 176.870 -0.144 0.000 1.088 320 L CA 0.179 54.898 54.840 -0.202 0.000 0.849 320 L CB -0.195 41.636 42.059 -0.381 0.000 1.012 320 L HN 0.354 nan 8.230 nan 0.000 0.468 321 A N 0.253 123.084 122.820 0.019 0.000 2.271 321 A HA 0.551 4.872 4.320 0.001 0.000 0.288 321 A C -2.237 175.336 177.584 -0.020 0.000 1.094 321 A CA -1.140 50.932 52.037 0.058 0.000 0.828 321 A CB -0.366 18.551 19.000 -0.137 0.000 1.091 321 A HN -0.080 nan 8.150 nan 0.000 0.493 322 P HA 0.153 nan 4.420 nan 0.000 0.269 322 P C 0.722 177.984 177.300 -0.064 0.000 1.215 322 P CA 0.016 63.096 63.100 -0.034 0.000 0.780 322 P CB 0.580 32.264 31.700 -0.027 0.000 0.898 323 S N 0.379 116.056 115.700 -0.038 0.000 2.402 323 S HA -0.178 4.293 4.470 0.001 0.000 0.233 323 S C 1.434 176.008 174.600 -0.044 0.000 1.030 323 S CA 1.974 60.152 58.200 -0.036 0.000 1.003 323 S CB -1.349 61.838 63.200 -0.022 0.000 0.813 323 S HN 0.737 nan 8.310 nan 0.000 0.477 324 T N -1.553 112.973 114.554 -0.048 0.000 3.107 324 T HA 0.379 4.730 4.350 0.001 0.000 0.249 324 T C 0.277 174.939 174.700 -0.065 0.000 1.096 324 T CA -0.238 61.836 62.100 -0.043 0.000 1.012 324 T CB -0.342 68.508 68.868 -0.029 0.000 0.977 324 T HN 0.149 nan 8.240 nan 0.000 0.527 325 M N 2.998 122.529 119.600 -0.114 0.000 2.146 325 M HA 0.389 4.869 4.480 0.001 0.000 0.352 325 M C -0.034 176.193 176.300 -0.121 0.000 1.343 325 M CA -1.102 54.089 55.300 -0.182 0.000 1.115 325 M CB 0.761 33.108 32.600 -0.421 0.000 1.657 325 M HN -0.042 nan 8.290 nan 0.000 0.471 326 K N 6.134 126.498 120.400 -0.060 0.000 2.351 326 K HA 0.208 4.528 4.320 0.001 0.000 0.287 326 K C -1.306 175.307 176.600 0.022 0.000 1.068 326 K CA 0.296 56.578 56.287 -0.008 0.000 0.998 326 K CB -0.279 32.231 32.500 0.017 0.000 0.968 326 K HN 0.620 nan 8.250 nan 0.000 0.464 327 I N 4.382 124.970 120.570 0.030 0.000 2.336 327 I HA 0.349 4.519 4.170 0.001 0.000 0.292 327 I C -0.134 176.039 176.117 0.093 0.000 0.991 327 I CA -0.578 60.778 61.300 0.094 0.000 1.227 327 I CB 1.260 39.316 38.000 0.093 0.000 1.366 327 I HN 0.624 nan 8.210 nan 0.000 0.466 328 K N 6.421 126.890 120.400 0.114 0.000 2.507 328 K HA 0.551 4.872 4.320 0.001 0.000 0.251 328 K C -1.397 175.258 176.600 0.092 0.000 0.943 328 K CA -0.619 55.721 56.287 0.088 0.000 0.794 328 K CB 2.109 34.653 32.500 0.073 0.000 1.188 328 K HN 0.387 nan 8.250 nan 0.000 0.428 329 I N 5.690 126.309 120.570 0.082 0.000 2.330 329 I HA 0.296 4.466 4.170 0.001 0.000 0.289 329 I C -0.219 175.937 176.117 0.065 0.000 1.001 329 I CA -0.855 60.493 61.300 0.080 0.000 1.193 329 I CB 0.795 38.849 38.000 0.090 0.000 1.345 329 I HN 0.497 nan 8.210 nan 0.000 0.461 330 I N 5.617 126.221 120.570 0.057 0.000 2.315 330 I HA 0.457 4.628 4.170 0.001 0.000 0.291 330 I C 0.564 176.709 176.117 0.046 0.000 1.006 330 I CA 0.048 61.377 61.300 0.048 0.000 1.265 330 I CB 1.493 39.519 38.000 0.043 0.000 1.387 330 I HN 0.676 nan 8.210 nan 0.000 0.475 331 A N 8.021 130.868 122.820 0.045 0.000 2.709 331 A HA 0.734 5.054 4.320 0.001 0.000 0.332 331 A C -2.536 175.069 177.584 0.035 0.000 1.241 331 A CA -1.364 50.699 52.037 0.042 0.000 0.782 331 A CB -0.317 18.714 19.000 0.052 0.000 1.109 331 A HN 0.420 nan 8.150 nan 0.000 0.472 332 P HA 0.245 nan 4.420 nan 0.000 0.271 332 P C -2.060 175.256 177.300 0.027 0.000 1.218 332 P CA -1.158 61.962 63.100 0.033 0.000 0.780 332 P CB 0.585 32.308 31.700 0.038 0.000 0.901 333 P HA -0.152 nan 4.420 nan 0.000 0.218 333 P C 0.830 178.145 177.300 0.025 0.000 1.149 333 P CA 1.350 64.465 63.100 0.026 0.000 0.817 333 P CB -0.093 31.627 31.700 0.033 0.000 0.785 334 E N 0.761 120.989 120.200 0.048 0.000 2.335 334 E HA -0.037 4.314 4.350 0.001 0.000 0.191 334 E C 1.127 177.748 176.600 0.035 0.000 1.077 334 E CA -0.091 56.358 56.400 0.082 0.000 1.010 334 E CB -0.644 29.139 29.700 0.139 0.000 1.141 334 E HN 0.388 nan 8.360 nan 0.000 0.452 335 R N 0.815 121.301 120.500 -0.023 0.000 2.307 335 R HA 0.081 4.422 4.340 0.001 0.000 0.199 335 R C 1.375 177.597 176.300 -0.130 0.000 1.000 335 R CA 0.241 56.316 56.100 -0.041 0.000 1.023 335 R CB -0.235 30.052 30.300 -0.021 0.000 0.908 335 R HN -0.036 nan 8.270 nan 0.000 0.473 336 K N 0.305 120.525 120.400 -0.299 0.000 2.280 336 K HA -0.107 4.213 4.320 0.001 0.000 0.202 336 K C 0.301 176.553 176.600 -0.581 0.000 1.047 336 K CA 1.368 57.327 56.287 -0.545 0.000 0.942 336 K CB 0.056 32.007 32.500 -0.915 0.000 0.739 336 K HN 0.391 nan 8.250 nan 0.000 0.457 337 Y N -1.323 118.996 120.300 0.031 0.000 2.641 337 Y HA 0.206 4.756 4.550 0.001 0.000 0.248 337 Y C 1.716 177.698 175.900 0.137 0.000 1.170 337 Y CA -0.566 57.580 58.100 0.076 0.000 1.201 337 Y CB 0.705 39.188 38.460 0.040 0.000 1.232 337 Y HN -0.084 nan 8.280 nan 0.000 0.537 338 S N 0.368 116.164 115.700 0.160 0.000 2.365 338 S HA -0.211 4.259 4.470 0.001 0.000 0.225 338 S C 2.178 176.850 174.600 0.120 0.000 1.039 338 S CA 1.833 60.109 58.200 0.127 0.000 1.033 338 S CB -0.508 62.726 63.200 0.056 0.000 0.887 338 S HN 0.305 nan 8.310 nan 0.000 0.447 339 V N 0.158 120.134 119.914 0.102 0.000 2.252 339 V HA -0.237 3.883 4.120 0.001 0.000 0.249 339 V C 1.868 178.019 176.094 0.095 0.000 1.056 339 V CA 2.067 64.405 62.300 0.065 0.000 1.022 339 V CB -0.811 31.048 31.823 0.061 0.000 0.641 339 V HN 0.683 nan 8.190 nan 0.000 0.445 340 W N 0.437 121.761 121.300 0.040 0.000 2.335 340 W HA -0.210 4.450 4.660 0.001 0.000 0.311 340 W C 2.271 178.807 176.519 0.029 0.000 1.213 340 W CA 2.074 59.440 57.345 0.035 0.000 1.274 340 W CB -0.225 29.266 29.460 0.053 0.000 1.148 340 W HN 0.187 nan 8.180 nan 0.000 0.498 341 I N 0.364 121.139 120.570 0.343 0.000 2.226 341 I HA -0.209 3.962 4.170 0.001 0.000 0.245 341 I C 2.684 178.787 176.117 -0.024 0.000 1.100 341 I CA 1.543 62.971 61.300 0.213 0.000 1.374 341 I CB -1.318 36.849 38.000 0.279 0.000 1.057 341 I HN 0.169 nan 8.210 nan 0.000 0.413 342 G N 0.504 109.298 108.800 -0.011 0.000 2.475 342 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 342 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 342 G C 1.688 176.505 174.900 -0.138 0.000 1.125 342 G CA 0.940 46.021 45.100 -0.032 0.000 0.755 342 G HN 0.516 nan 8.290 nan 0.000 0.565 343 G N 0.146 108.788 108.800 -0.263 0.000 2.394 343 G HA2 -0.137 3.824 3.960 0.001 0.000 0.214 343 G HA3 -0.137 3.824 3.960 0.001 0.000 0.214 343 G C 2.034 176.654 174.900 -0.466 0.000 1.176 343 G CA 1.366 46.235 45.100 -0.386 0.000 0.786 343 G HN 0.441 nan 8.290 nan 0.000 0.533 344 S N 0.183 115.501 115.700 -0.637 0.000 2.374 344 S HA -0.108 4.363 4.470 0.001 0.000 0.227 344 S C 2.400 176.858 174.600 -0.236 0.000 1.037 344 S CA 1.262 59.157 58.200 -0.508 0.000 1.024 344 S CB -0.287 62.568 63.200 -0.576 0.000 0.861 344 S HN 0.370 nan 8.310 nan 0.000 0.456 345 I N 0.656 121.115 120.570 -0.186 0.000 2.179 345 I HA -0.161 4.010 4.170 0.001 0.000 0.242 345 I C 2.309 178.312 176.117 -0.191 0.000 1.088 345 I CA 0.932 62.156 61.300 -0.128 0.000 1.357 345 I CB -0.352 37.602 38.000 -0.077 0.000 1.051 345 I HN 0.311 nan 8.210 nan 0.000 0.409 346 L N 1.220 122.274 121.223 -0.282 0.000 2.017 346 L HA -0.159 4.181 4.340 0.001 0.000 0.208 346 L C 2.566 179.057 176.870 -0.631 0.000 1.073 346 L CA 2.168 56.713 54.840 -0.492 0.000 0.745 346 L CB -0.779 40.912 42.059 -0.614 0.000 0.894 346 L HN 0.201 nan 8.230 nan 0.000 0.432 347 A N -1.603 120.913 122.820 -0.506 0.000 1.978 347 A HA -0.179 4.142 4.320 0.001 0.000 0.220 347 A C 2.259 179.913 177.584 0.116 0.000 1.170 347 A CA 1.963 53.898 52.037 -0.170 0.000 0.636 347 A CB -0.779 18.236 19.000 0.025 0.000 0.810 347 A HN 0.553 nan 8.150 nan 0.000 0.448 348 S N -0.696 115.012 115.700 0.013 0.000 2.562 348 S HA 0.243 4.713 4.470 0.001 0.000 0.221 348 S C 0.474 175.106 174.600 0.053 0.000 0.975 348 S CA -0.178 58.060 58.200 0.063 0.000 0.918 348 S CB -0.225 62.990 63.200 0.024 0.000 0.772 348 S HN 0.443 nan 8.310 nan 0.000 0.531 349 L N 1.901 123.137 121.223 0.021 0.000 2.319 349 L HA 0.198 4.539 4.340 0.001 0.000 0.280 349 L C 1.661 178.569 176.870 0.063 0.000 1.099 349 L CA -0.308 54.537 54.840 0.008 0.000 0.828 349 L CB 1.089 43.108 42.059 -0.067 0.000 1.150 349 L HN 0.169 nan 8.230 nan 0.000 0.442 350 S N 1.681 117.401 115.700 0.033 0.000 2.387 350 S HA -0.191 4.279 4.470 0.001 0.000 0.230 350 S C 1.684 176.295 174.600 0.019 0.000 1.035 350 S CA 2.273 60.493 58.200 0.034 0.000 1.014 350 S CB -0.029 63.179 63.200 0.015 0.000 0.836 350 S HN 0.861 nan 8.310 nan 0.000 0.466 351 T N 0.178 114.733 114.554 0.002 0.000 2.929 351 T HA -0.033 4.317 4.350 0.001 0.000 0.271 351 T C 1.268 175.959 174.700 -0.015 0.000 1.085 351 T CA 1.146 63.237 62.100 -0.016 0.000 1.125 351 T CB -0.430 68.415 68.868 -0.038 0.000 0.874 351 T HN 0.583 nan 8.240 nan 0.000 0.494 352 F N 1.603 121.454 119.950 -0.165 0.000 2.698 352 F HA 0.190 4.718 4.527 0.000 0.000 0.295 352 F C 2.113 177.747 175.800 -0.276 0.000 1.124 352 F CA 0.059 57.892 58.000 -0.279 0.000 1.426 352 F CB -0.155 38.619 39.000 -0.377 0.000 1.120 352 F HN -0.120 nan 8.300 nan 0.000 0.583 353 Q N 1.116 120.788 119.800 -0.214 0.000 2.170 353 Q HA -0.234 4.107 4.340 0.001 0.000 0.203 353 Q C 2.089 178.010 176.000 -0.130 0.000 0.976 353 Q CA 1.791 57.539 55.803 -0.092 0.000 0.858 353 Q CB -0.869 27.930 28.738 0.101 0.000 0.907 353 Q HN 0.729 nan 8.270 nan 0.000 0.433 354 Q N -0.956 118.738 119.800 -0.176 0.000 2.488 354 Q HA -0.014 4.326 4.340 0.001 0.000 0.211 354 Q C 1.519 177.403 176.000 -0.193 0.000 0.967 354 Q CA 0.741 56.470 55.803 -0.123 0.000 0.926 354 Q CB -0.097 28.595 28.738 -0.076 0.000 0.992 354 Q HN 0.372 nan 8.270 nan 0.000 0.506 355 M N -0.856 118.454 119.600 -0.484 0.000 2.516 355 M HA 0.149 4.629 4.480 0.001 0.000 0.259 355 M C -0.238 175.828 176.300 -0.390 0.000 1.146 355 M CA -0.094 54.907 55.300 -0.499 0.000 1.122 355 M CB 0.142 32.315 32.600 -0.711 0.000 1.341 355 M HN 0.112 nan 8.290 nan 0.000 0.478 356 W N 2.114 123.108 121.300 -0.509 0.000 2.391 356 W HA -0.007 4.654 4.660 0.001 0.000 0.339 356 W C -0.227 176.317 176.519 0.040 0.000 1.252 356 W CA -0.282 56.972 57.345 -0.151 0.000 1.304 356 W CB 0.012 29.395 29.460 -0.130 0.000 1.179 356 W HN 0.054 nan 8.180 nan 0.000 0.567 357 I N 3.879 124.740 120.570 0.486 0.000 2.304 357 I HA 0.126 4.297 4.170 0.001 0.000 0.291 357 I C 0.835 177.220 176.117 0.445 0.000 1.018 357 I CA -0.526 61.013 61.300 0.400 0.000 1.260 357 I CB 0.558 38.821 38.000 0.438 0.000 1.390 357 I HN 0.322 nan 8.210 nan 0.000 0.475 358 T N 1.624 116.310 114.554 0.221 0.000 2.913 358 T HA 0.216 4.566 4.350 0.001 0.000 0.287 358 T C 0.980 175.611 174.700 -0.114 0.000 1.008 358 T CA -0.741 61.433 62.100 0.124 0.000 1.067 358 T CB 1.632 70.525 68.868 0.042 0.000 0.996 358 T HN 0.655 nan 8.240 nan 0.000 0.513 359 K N 0.348 120.671 120.400 -0.127 0.000 2.152 359 K HA -0.188 4.133 4.320 0.001 0.000 0.206 359 K C 2.334 178.788 176.600 -0.243 0.000 1.048 359 K CA 1.226 57.267 56.287 -0.409 0.000 0.933 359 K CB -0.123 32.343 32.500 -0.056 0.000 0.721 359 K HN 0.758 nan 8.250 nan 0.000 0.447 360 Q N 0.816 120.545 119.800 -0.119 0.000 2.030 360 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 360 Q C 1.719 177.664 176.000 -0.092 0.000 0.986 360 Q CA 1.893 57.647 55.803 -0.081 0.000 0.843 360 Q CB -0.015 28.694 28.738 -0.047 0.000 0.904 360 Q HN 0.411 nan 8.270 nan 0.000 0.420 361 E N -0.598 119.554 120.200 -0.081 0.000 2.049 361 E HA -0.254 4.097 4.350 0.001 0.000 0.198 361 E C 1.857 178.400 176.600 -0.095 0.000 1.007 361 E CA 1.760 58.124 56.400 -0.061 0.000 0.809 361 E CB -0.368 29.325 29.700 -0.011 0.000 0.749 361 E HN 0.411 nan 8.360 nan 0.000 0.450 362 Y N 1.931 122.038 120.300 -0.320 0.000 2.097 362 Y HA -0.251 4.299 4.550 0.001 0.000 0.282 362 Y C 1.784 177.540 175.900 -0.240 0.000 1.152 362 Y CA 1.970 59.856 58.100 -0.356 0.000 1.136 362 Y CB -0.088 37.884 38.460 -0.814 0.000 0.975 362 Y HN -0.007 nan 8.280 nan 0.000 0.498 363 D N -0.223 120.053 120.400 -0.207 0.000 2.310 363 D HA -0.141 4.499 4.640 0.001 0.000 0.212 363 D C 1.933 178.120 176.300 -0.188 0.000 0.965 363 D CA 1.429 55.312 54.000 -0.194 0.000 0.879 363 D CB -0.115 40.643 40.800 -0.070 0.000 0.921 363 D HN 0.648 nan 8.370 nan 0.000 0.510 364 E N 0.235 120.336 120.200 -0.164 0.000 2.102 364 E HA 0.059 4.410 4.350 0.001 0.000 0.190 364 E C 1.744 178.262 176.600 -0.135 0.000 0.971 364 E CA 0.854 57.182 56.400 -0.121 0.000 0.821 364 E CB 0.134 29.783 29.700 -0.084 0.000 0.777 364 E HN 0.090 nan 8.360 nan 0.000 0.460 365 A N 0.079 122.800 122.820 -0.166 0.000 1.922 365 A HA 0.593 4.913 4.320 0.001 0.000 0.216 365 A C 1.156 178.627 177.584 -0.188 0.000 1.370 365 A CA 0.856 52.810 52.037 -0.139 0.000 0.627 365 A CB -0.369 18.575 19.000 -0.094 0.000 1.060 365 A HN 0.497 nan 8.150 nan 0.000 0.487 366 G N -2.831 105.791 108.800 -0.296 0.000 2.326 366 G HA2 0.279 4.240 3.960 0.001 0.000 0.413 366 G HA3 0.279 4.240 3.960 0.001 0.000 0.413 366 G C -2.814 171.958 174.900 -0.213 0.000 1.444 366 G CA -0.182 44.732 45.100 -0.311 0.000 1.002 366 G HN -0.007 nan 8.290 nan 0.000 0.649 367 P HA -0.028 nan 4.420 nan 0.000 0.229 367 P C 1.955 179.249 177.300 -0.009 0.000 1.150 367 P CA 1.830 64.991 63.100 0.102 0.000 0.765 367 P CB 0.122 31.906 31.700 0.141 0.000 0.783 368 S N -0.489 115.197 115.700 -0.024 0.000 2.383 368 S HA -0.151 4.320 4.470 0.001 0.000 0.227 368 S C 1.826 176.206 174.600 -0.366 0.000 1.026 368 S CA 0.556 58.719 58.200 -0.062 0.000 0.981 368 S CB -1.603 61.725 63.200 0.213 0.000 0.818 368 S HN 0.033 nan 8.310 nan 0.000 0.472 369 I N 1.761 122.255 120.570 -0.127 0.000 2.848 369 I HA -0.081 4.089 4.170 0.001 0.000 0.271 369 I C 1.609 177.647 176.117 -0.132 0.000 1.248 369 I CA 0.689 61.947 61.300 -0.069 0.000 1.442 369 I CB -0.229 37.777 38.000 0.011 0.000 1.110 369 I HN 0.297 nan 8.210 nan 0.000 0.479 370 V N 0.476 120.179 119.914 -0.351 0.000 3.416 370 V HA 0.016 4.136 4.120 0.001 0.000 0.334 370 V C 0.961 176.838 176.094 -0.362 0.000 1.271 370 V CA 0.756 62.879 62.300 -0.295 0.000 1.274 370 V CB -1.241 30.474 31.823 -0.181 0.000 1.153 370 V HN 0.609 nan 8.190 nan 0.000 0.433 371 H N -1.587 117.513 119.070 0.050 0.000 2.654 371 H HA 0.193 4.750 4.556 0.001 0.000 0.170 371 H C 1.756 177.109 175.328 0.041 0.000 1.045 371 H CA 0.003 56.073 56.048 0.037 0.000 1.178 371 H CB 0.070 29.849 29.762 0.028 0.000 1.162 371 H HN 0.073 nan 8.280 nan 0.000 0.399 372 R N 1.877 122.485 120.500 0.180 0.000 2.416 372 R HA 0.026 4.366 4.340 0.001 0.000 0.207 372 R C 0.450 176.802 176.300 0.086 0.000 1.220 372 R CA 0.682 56.846 56.100 0.105 0.000 1.194 372 R CB -1.175 29.177 30.300 0.087 0.000 0.892 372 R HN 0.359 nan 8.270 nan 0.000 0.481 373 K N -2.427 118.031 120.400 0.097 0.000 2.873 373 K HA 0.236 4.557 4.320 0.001 0.000 0.241 373 K C 1.146 177.858 176.600 0.187 0.000 1.985 373 K CA 0.098 56.459 56.287 0.122 0.000 1.171 373 K CB -0.281 32.286 32.500 0.111 0.000 2.288 373 K HN 0.204 nan 8.250 nan 0.000 0.422 374 C N 0.000 119.382 119.300 0.137 0.000 2.653 374 C HA 0.000 4.460 4.460 0.001 0.000 0.325 374 C CA 0.000 59.057 59.018 0.065 0.000 1.963 374 C CB 0.000 27.609 27.740 -0.219 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568