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 2olj_1_A DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.898 176.870 0.046 0.000 1.165 -1 L CA 0.000 54.853 54.840 0.022 0.000 0.813 -1 L CB 0.000 42.078 42.059 0.031 0.000 0.961 0 Q N -0.968 118.868 119.800 0.060 0.000 1.842 0 Q HA 0.117 4.405 4.340 -0.088 0.000 0.180 0 Q C 1.128 177.158 176.000 0.050 0.000 0.751 0 Q CA 0.016 55.852 55.803 0.056 0.000 0.861 0 Q CB 0.560 29.316 28.738 0.031 0.000 1.223 0 Q HN 0.446 nan 8.270 nan 0.000 0.401 1 M N 1.582 121.210 119.600 0.047 0.000 2.156 1 M HA 0.253 4.680 4.480 -0.088 0.000 0.264 1 M C 0.187 176.504 176.300 0.028 0.000 1.067 1 M CA 1.521 56.841 55.300 0.032 0.000 1.131 1 M CB 0.423 33.040 32.600 0.028 0.000 1.368 1 M HN 0.238 nan 8.290 nan 0.000 0.416 2 I N 0.593 121.188 120.570 0.040 0.000 2.439 2 I HA 0.234 4.352 4.170 -0.088 0.000 0.283 2 I C -1.106 175.047 176.117 0.060 0.000 1.023 2 I CA -0.720 60.595 61.300 0.025 0.000 1.100 2 I CB 1.402 39.404 38.000 0.003 0.000 1.238 2 I HN -0.062 nan 8.210 nan 0.000 0.445 3 D N 6.948 127.388 120.400 0.067 0.000 2.414 3 D HA 0.408 4.995 4.640 -0.088 0.000 0.232 3 D C -1.167 175.167 176.300 0.057 0.000 1.070 3 D CA -0.204 53.878 54.000 0.138 0.000 0.839 3 D CB 1.949 42.852 40.800 0.172 0.000 1.079 3 D HN 0.088 nan 8.370 nan 0.000 0.521 4 V N 4.321 124.197 119.914 -0.063 0.000 2.487 4 V HA 0.320 4.387 4.120 -0.088 0.000 0.298 4 V C -0.655 175.424 176.094 -0.025 0.000 1.028 4 V CA -0.751 61.516 62.300 -0.054 0.000 0.860 4 V CB 1.708 33.517 31.823 -0.023 0.000 0.991 4 V HN 0.551 nan 8.190 nan 0.000 0.427 5 H N 3.275 122.325 119.070 -0.034 0.000 2.689 5 H HA 0.400 4.903 4.556 -0.089 0.000 0.346 5 H C 0.032 175.365 175.328 0.009 0.000 1.037 5 H CA -0.423 55.635 56.048 0.017 0.000 1.234 5 H CB 1.267 31.081 29.762 0.087 0.000 1.572 5 H HN 0.701 nan 8.280 nan 0.000 0.524 6 Q N 2.620 122.089 119.800 -0.553 0.000 2.416 6 Q HA -0.227 4.060 4.340 -0.088 0.000 0.319 6 Q C -0.656 175.249 176.000 -0.158 0.000 1.318 6 Q CA 0.407 55.983 55.803 -0.380 0.000 0.915 6 Q CB -0.878 27.584 28.738 -0.460 0.000 1.184 6 Q HN 0.441 nan 8.270 nan 0.000 0.444 7 L N 0.990 122.131 121.223 -0.137 0.000 2.477 7 L HA 0.139 4.427 4.340 -0.088 0.000 0.272 7 L C -0.123 176.704 176.870 -0.073 0.000 1.157 7 L CA 1.079 55.858 54.840 -0.103 0.000 0.889 7 L CB 0.481 42.452 42.059 -0.147 0.000 1.158 7 L HN 0.011 nan 8.230 nan 0.000 0.473 8 K N 4.329 124.725 120.400 -0.006 0.000 2.371 8 K HA 0.624 4.891 4.320 -0.088 0.000 0.251 8 K C -1.208 175.391 176.600 -0.002 0.000 0.934 8 K CA -1.152 55.118 56.287 -0.028 0.000 0.798 8 K CB 2.306 34.791 32.500 -0.025 0.000 1.204 8 K HN 0.380 nan 8.250 nan 0.000 0.427 9 K N 0.770 121.128 120.400 -0.070 0.000 2.550 9 K HA 0.372 4.639 4.320 -0.088 0.000 0.252 9 K C -1.686 174.787 176.600 -0.212 0.000 0.943 9 K CA -0.291 55.917 56.287 -0.132 0.000 0.806 9 K CB 1.954 34.375 32.500 -0.132 0.000 1.289 9 K HN 0.497 nan 8.250 nan 0.000 0.435 10 S N 2.867 118.401 115.700 -0.277 0.000 2.570 10 S HA 0.650 5.067 4.470 -0.088 0.000 0.286 10 S C -1.512 172.867 174.600 -0.370 0.000 1.099 10 S CA -0.569 57.494 58.200 -0.228 0.000 0.913 10 S CB 0.575 63.712 63.200 -0.104 0.000 1.085 10 S HN 0.412 nan 8.310 nan 0.000 0.480 11 F N 2.240 122.184 119.950 -0.009 0.000 2.382 11 F HA 0.593 5.066 4.527 -0.090 0.000 0.361 11 F C 1.077 176.872 175.800 -0.009 0.000 1.109 11 F CA 0.263 58.259 58.000 -0.006 0.000 1.031 11 F CB 0.917 39.913 39.000 -0.007 0.000 1.234 11 F HN 0.938 nan 8.300 nan 0.000 0.445 12 G N 1.962 110.836 108.800 0.125 0.000 2.547 12 G HA2 -0.295 3.612 3.960 -0.088 0.000 0.271 12 G HA3 -0.295 3.612 3.960 -0.088 0.000 0.271 12 G C 0.946 175.871 174.900 0.042 0.000 1.209 12 G CA 0.123 45.267 45.100 0.074 0.000 0.959 12 G HN 0.485 nan 8.290 nan 0.000 0.563 13 S N 0.211 115.933 115.700 0.036 0.000 2.603 13 S HA 0.260 4.678 4.470 -0.088 0.000 0.220 13 S C 0.979 175.593 174.600 0.023 0.000 0.967 13 S CA 0.231 58.444 58.200 0.021 0.000 0.920 13 S CB -0.116 63.094 63.200 0.017 0.000 0.773 13 S HN 0.551 nan 8.310 nan 0.000 0.529 14 L N 2.779 124.029 121.223 0.045 0.000 2.260 14 L HA 0.368 4.656 4.340 -0.088 0.000 0.289 14 L C -0.072 176.820 176.870 0.036 0.000 1.057 14 L CA -0.137 54.730 54.840 0.047 0.000 0.811 14 L CB 0.968 43.072 42.059 0.075 0.000 1.184 14 L HN 0.104 nan 8.230 nan 0.000 0.429 15 E N 3.496 123.691 120.200 -0.008 0.000 2.105 15 E HA 0.129 4.427 4.350 -0.088 0.000 0.285 15 E C 0.413 176.976 176.600 -0.061 0.000 1.055 15 E CA -0.402 55.968 56.400 -0.051 0.000 0.843 15 E CB 1.441 31.096 29.700 -0.076 0.000 1.067 15 E HN 0.641 nan 8.360 nan 0.000 0.398 16 V N 5.271 125.165 119.914 -0.035 0.000 2.446 16 V HA -0.028 4.039 4.120 -0.088 0.000 0.244 16 V C 0.766 176.797 176.094 -0.105 0.000 1.039 16 V CA 0.843 63.139 62.300 -0.006 0.000 1.045 16 V CB -0.098 31.819 31.823 0.156 0.000 0.681 16 V HN 0.634 nan 8.190 nan 0.000 0.459 17 L N 0.950 122.093 121.223 -0.132 0.000 2.333 17 L HA 0.451 4.738 4.340 -0.088 0.000 0.280 17 L C 0.009 176.746 176.870 -0.221 0.000 1.004 17 L CA -0.242 54.490 54.840 -0.180 0.000 0.820 17 L CB 1.654 43.647 42.059 -0.110 0.000 1.247 17 L HN 0.077 nan 8.230 nan 0.000 0.416 18 K N 2.747 122.938 120.400 -0.348 0.000 3.135 18 K HA 0.386 4.653 4.320 -0.088 0.000 0.210 18 K C 0.227 176.751 176.600 -0.128 0.000 1.176 18 K CA -0.228 55.867 56.287 -0.321 0.000 1.064 18 K CB 1.102 33.200 32.500 -0.670 0.000 1.009 18 K HN 0.888 nan 8.250 nan 0.000 0.472 19 G N 1.899 110.637 108.800 -0.104 0.000 3.026 19 G HA2 -0.163 3.744 3.960 -0.088 0.000 0.252 19 G HA3 -0.163 3.744 3.960 -0.088 0.000 0.252 19 G C -0.408 174.439 174.900 -0.087 0.000 1.070 19 G CA -0.845 44.214 45.100 -0.069 0.000 1.183 19 G HN 0.330 nan 8.290 nan 0.000 0.571 20 I N 1.463 121.943 120.570 -0.150 0.000 2.365 20 I HA 0.329 4.446 4.170 -0.088 0.000 0.291 20 I C -0.142 175.862 176.117 -0.189 0.000 1.004 20 I CA -0.809 60.372 61.300 -0.200 0.000 1.311 20 I CB 1.238 39.046 38.000 -0.321 0.000 1.401 20 I HN 0.221 nan 8.210 nan 0.000 0.491 21 N N 6.160 124.758 118.700 -0.170 0.000 2.354 21 N HA 0.619 5.306 4.740 -0.088 0.000 0.287 21 N C -1.335 174.040 175.510 -0.226 0.000 1.016 21 N CA -0.320 52.643 53.050 -0.145 0.000 0.871 21 N CB 3.038 41.520 38.487 -0.008 0.000 1.299 21 N HN 0.260 nan 8.380 nan 0.000 0.482 22 V N 2.456 122.099 119.914 -0.453 0.000 3.036 22 V HA 0.288 4.355 4.120 -0.088 0.000 0.288 22 V C -1.947 173.746 176.094 -0.667 0.000 1.407 22 V CA -0.593 61.461 62.300 -0.409 0.000 0.983 22 V CB 2.051 33.767 31.823 -0.178 0.000 1.128 22 V HN 0.820 nan 8.190 nan 0.000 0.439 23 H N 5.182 124.284 119.070 0.054 0.000 2.744 23 H HA 0.685 5.188 4.556 -0.088 0.000 0.339 23 H C -0.689 174.666 175.328 0.045 0.000 1.004 23 H CA -0.432 55.646 56.048 0.050 0.000 1.257 23 H CB 1.669 31.454 29.762 0.038 0.000 1.552 23 H HN 0.539 nan 8.280 nan 0.000 0.522 24 I N 3.663 124.305 120.570 0.119 0.000 2.354 24 I HA 0.332 4.449 4.170 -0.088 0.000 0.292 24 I C 0.343 176.505 176.117 0.075 0.000 0.989 24 I CA -0.894 60.458 61.300 0.086 0.000 1.188 24 I CB 1.183 39.224 38.000 0.069 0.000 1.342 24 I HN 0.584 nan 8.210 nan 0.000 0.457 25 R N 4.511 125.048 120.500 0.063 0.000 2.615 25 R HA 0.285 4.572 4.340 -0.088 0.000 0.270 25 R C -0.036 176.288 176.300 0.039 0.000 1.081 25 R CA -0.676 55.453 56.100 0.048 0.000 1.154 25 R CB 0.768 31.091 30.300 0.038 0.000 1.063 25 R HN 0.582 nan 8.270 nan 0.000 0.519 26 E N 0.546 120.766 120.200 0.033 0.000 2.415 26 E HA 0.102 4.399 4.350 -0.088 0.000 0.263 26 E C 0.414 177.031 176.600 0.029 0.000 0.995 26 E CA 0.898 57.316 56.400 0.029 0.000 0.915 26 E CB 0.212 29.926 29.700 0.024 0.000 0.951 26 E HN 0.843 nan 8.360 nan 0.000 0.449 27 G N 3.558 112.377 108.800 0.032 0.000 2.179 27 G HA2 -0.353 3.554 3.960 -0.088 0.000 0.260 27 G HA3 -0.353 3.554 3.960 -0.088 0.000 0.260 27 G C 0.158 175.077 174.900 0.032 0.000 0.977 27 G CA 0.441 45.559 45.100 0.031 0.000 0.641 27 G HN 0.658 nan 8.290 nan 0.000 0.533 28 E N 0.168 120.389 120.200 0.036 0.000 2.331 28 E HA 0.502 4.799 4.350 -0.088 0.000 0.272 28 E C -0.089 176.540 176.600 0.048 0.000 1.036 28 E CA -0.580 55.842 56.400 0.036 0.000 0.864 28 E CB 1.071 30.794 29.700 0.039 0.000 1.035 28 E HN 0.141 nan 8.360 nan 0.000 0.408 29 V N 5.532 125.471 119.914 0.041 0.000 2.328 29 V HA 0.228 4.295 4.120 -0.088 0.000 0.278 29 V C -0.478 175.655 176.094 0.064 0.000 1.021 29 V CA -0.706 61.630 62.300 0.060 0.000 0.838 29 V CB 1.287 33.129 31.823 0.032 0.000 0.999 29 V HN 0.478 nan 8.190 nan 0.000 0.447 30 V N 6.077 126.046 119.914 0.092 0.000 2.398 30 V HA 0.442 4.509 4.120 -0.088 0.000 0.286 30 V C -0.024 176.146 176.094 0.127 0.000 1.026 30 V CA -0.592 61.763 62.300 0.091 0.000 0.868 30 V CB 1.990 33.867 31.823 0.090 0.000 0.982 30 V HN 0.578 nan 8.190 nan 0.000 0.443 31 V N 5.875 125.864 119.914 0.124 0.000 2.394 31 V HA 0.426 4.493 4.120 -0.088 0.000 0.282 31 V C -0.051 176.130 176.094 0.145 0.000 1.031 31 V CA -0.508 61.894 62.300 0.171 0.000 0.881 31 V CB 1.813 33.767 31.823 0.218 0.000 0.982 31 V HN 0.605 nan 8.190 nan 0.000 0.451 32 V N 6.853 126.855 119.914 0.147 0.000 2.398 32 V HA 0.572 4.639 4.120 -0.088 0.000 0.286 32 V C -0.046 176.123 176.094 0.125 0.000 1.026 32 V CA -0.331 62.034 62.300 0.109 0.000 0.868 32 V CB 1.360 33.244 31.823 0.101 0.000 0.982 32 V HN 0.814 nan 8.190 nan 0.000 0.443 33 I N 1.801 122.445 120.570 0.122 0.000 3.108 33 I HA 1.123 5.241 4.170 -0.088 0.000 0.312 33 I C 0.102 176.157 176.117 -0.103 0.000 1.095 33 I CA -0.771 60.623 61.300 0.158 0.000 1.000 33 I CB 2.565 40.807 38.000 0.403 0.000 1.229 33 I HN 0.819 nan 8.210 nan 0.000 0.454 34 G N 1.908 110.495 108.800 -0.355 0.000 2.347 34 G HA2 0.256 4.163 3.960 -0.088 0.000 0.321 34 G HA3 0.256 4.163 3.960 -0.088 0.000 0.321 34 G C -3.442 171.127 174.900 -0.550 0.000 1.412 34 G CA -0.942 43.645 45.100 -0.855 0.000 0.990 34 G HN 0.555 nan 8.290 nan 0.000 0.637 35 P HA 0.301 nan 4.420 nan 0.000 0.270 35 P C 0.584 177.884 177.300 -0.000 0.000 1.223 35 P CA 0.028 63.136 63.100 0.013 0.000 0.785 35 P CB 0.536 32.274 31.700 0.063 0.000 0.923 36 S N 0.617 116.358 115.700 0.068 0.000 2.568 36 S HA 0.379 4.796 4.470 -0.088 0.000 0.282 36 S C 1.365 175.971 174.600 0.010 0.000 1.338 36 S CA 0.229 58.454 58.200 0.043 0.000 1.045 36 S CB -0.271 62.964 63.200 0.058 0.000 0.873 36 S HN 0.993 nan 8.310 nan 0.000 0.516 37 G N 1.517 110.315 108.800 -0.003 0.000 2.176 37 G HA2 -0.313 3.594 3.960 -0.088 0.000 0.253 37 G HA3 -0.313 3.594 3.960 -0.088 0.000 0.253 37 G C 0.904 175.781 174.900 -0.039 0.000 0.979 37 G CA 0.307 45.399 45.100 -0.014 0.000 0.641 37 G HN 0.783 nan 8.290 nan 0.000 0.530 38 S N -0.142 115.515 115.700 -0.072 0.000 2.515 38 S HA 0.337 4.754 4.470 -0.088 0.000 0.231 38 S C 2.121 176.646 174.600 -0.124 0.000 0.987 38 S CA 1.693 59.812 58.200 -0.135 0.000 0.936 38 S CB -0.177 62.885 63.200 -0.231 0.000 0.766 38 S HN 2.246 nan 8.310 nan 0.000 0.528 39 G N 1.203 109.968 108.800 -0.058 0.000 2.134 39 G HA2 -0.221 3.686 3.960 -0.088 0.000 0.209 39 G HA3 -0.221 3.686 3.960 -0.088 0.000 0.209 39 G C 0.685 175.596 174.900 0.018 0.000 0.993 39 G CA 0.332 45.422 45.100 -0.016 0.000 0.669 39 G HN 0.465 nan 8.290 nan 0.000 0.519 40 K N 0.441 120.845 120.400 0.007 0.000 2.025 40 K HA 0.025 4.292 4.320 -0.088 0.000 0.207 40 K C 2.581 179.253 176.600 0.119 0.000 1.049 40 K CA 1.571 57.895 56.287 0.060 0.000 0.933 40 K CB -0.272 32.243 32.500 0.025 0.000 0.714 40 K HN 0.256 nan 8.250 nan 0.000 0.438 41 S N 0.622 116.375 115.700 0.088 0.000 2.382 41 S HA -0.106 4.312 4.470 -0.088 0.000 0.228 41 S C 2.022 176.684 174.600 0.103 0.000 1.027 41 S CA 1.526 59.778 58.200 0.088 0.000 0.991 41 S CB -0.278 62.970 63.200 0.081 0.000 0.823 41 S HN 0.330 nan 8.310 nan 0.000 0.469 42 T N 1.712 116.345 114.554 0.132 0.000 2.788 42 T HA -0.055 4.242 4.350 -0.088 0.000 0.268 42 T C 1.405 176.190 174.700 0.141 0.000 1.044 42 T CA 1.050 63.246 62.100 0.160 0.000 1.139 42 T CB -0.372 68.620 68.868 0.205 0.000 0.867 42 T HN 0.417 nan 8.240 nan 0.000 0.454 43 F N 1.963 121.900 119.950 -0.022 0.000 2.102 43 F HA 0.004 4.481 4.527 -0.083 0.000 0.298 43 F C 1.898 177.663 175.800 -0.058 0.000 1.105 43 F CA 1.013 58.974 58.000 -0.065 0.000 1.239 43 F CB -0.651 38.301 39.000 -0.081 0.000 0.991 43 F HN 0.057 nan 8.300 nan 0.000 0.474 44 L N -0.226 120.896 121.223 -0.168 0.000 2.083 44 L HA -0.188 4.099 4.340 -0.088 0.000 0.209 44 L C 2.607 179.358 176.870 -0.199 0.000 1.083 44 L CA 1.350 56.018 54.840 -0.286 0.000 0.752 44 L CB -0.717 41.254 42.059 -0.145 0.000 0.899 44 L HN 0.096 nan 8.230 nan 0.000 0.433 45 R N -0.873 119.586 120.500 -0.067 0.000 2.120 45 R HA -0.136 4.152 4.340 -0.088 0.000 0.234 45 R C 2.398 178.682 176.300 -0.026 0.000 1.123 45 R CA 1.502 57.599 56.100 -0.005 0.000 0.975 45 R CB -0.475 29.871 30.300 0.077 0.000 0.866 45 R HN 0.402 nan 8.270 nan 0.000 0.446 46 C N 0.351 119.610 119.300 -0.067 0.000 2.457 46 C HA 0.021 4.428 4.460 -0.088 0.000 0.278 46 C C 2.436 177.335 174.990 -0.152 0.000 1.309 46 C CA 0.348 59.329 59.018 -0.062 0.000 1.735 46 C CB -0.731 26.937 27.740 -0.119 0.000 1.992 46 C HN 0.445 nan 8.230 nan 0.000 0.493 47 L N 0.881 121.924 121.223 -0.299 0.000 2.141 47 L HA -0.110 4.177 4.340 -0.088 0.000 0.209 47 L C 2.036 178.803 176.870 -0.172 0.000 1.094 47 L CA 1.344 56.002 54.840 -0.304 0.000 0.763 47 L CB -0.671 41.102 42.059 -0.476 0.000 0.908 47 L HN 0.543 nan 8.230 nan 0.000 0.437 48 N N 0.397 119.016 118.700 -0.135 0.000 2.251 48 N HA 0.092 4.779 4.740 -0.088 0.000 0.217 48 N C 0.577 176.074 175.510 -0.021 0.000 1.124 48 N CA -0.134 52.868 53.050 -0.081 0.000 0.843 48 N CB 0.470 38.904 38.487 -0.089 0.000 1.024 48 N HN 0.194 nan 8.380 nan 0.000 0.501 49 L N 0.483 121.705 121.223 -0.001 0.000 4.001 49 L HA -0.270 4.017 4.340 -0.088 0.000 0.413 49 L C 0.780 177.677 176.870 0.045 0.000 1.185 49 L CA 0.133 54.996 54.840 0.039 0.000 0.963 49 L CB -1.331 40.747 42.059 0.031 0.000 1.976 49 L HN 0.415 nan 8.230 nan 0.000 0.939 50 L N -1.284 119.968 121.223 0.048 0.000 2.416 50 L HA 0.156 4.443 4.340 -0.088 0.000 0.216 50 L C 1.117 178.032 176.870 0.075 0.000 1.098 50 L CA 0.718 55.596 54.840 0.064 0.000 0.840 50 L CB 0.091 42.201 42.059 0.085 0.000 0.981 50 L HN 0.224 nan 8.230 nan 0.000 0.462 51 E N 0.679 120.930 120.200 0.086 0.000 2.293 51 E HA 0.191 4.489 4.350 -0.088 0.000 0.270 51 E C -1.249 175.426 176.600 0.126 0.000 0.879 51 E CA -0.459 56.003 56.400 0.103 0.000 0.756 51 E CB 2.440 32.216 29.700 0.126 0.000 1.208 51 E HN 0.078 nan 8.360 nan 0.000 0.428 52 D N 1.482 121.932 120.400 0.083 0.000 2.348 52 D HA 0.379 4.966 4.640 -0.088 0.000 0.249 52 D C -0.119 176.252 176.300 0.119 0.000 1.110 52 D CA -0.301 53.730 54.000 0.052 0.000 0.967 52 D CB 0.813 41.572 40.800 -0.068 0.000 1.139 52 D HN 0.266 nan 8.370 nan 0.000 0.466 53 F N -2.256 117.654 119.950 -0.066 0.000 2.603 53 F HA 0.414 4.887 4.527 -0.091 0.000 0.317 53 F C 0.312 176.066 175.800 -0.077 0.000 1.066 53 F CA -1.011 56.938 58.000 -0.085 0.000 0.941 53 F CB 1.356 40.322 39.000 -0.055 0.000 1.291 53 F HN 0.011 nan 8.300 nan 0.000 0.472 54 D N 0.087 120.513 120.400 0.043 0.000 2.201 54 D HA 0.072 4.660 4.640 -0.088 0.000 0.209 54 D C -0.103 176.205 176.300 0.014 0.000 0.961 54 D CA 1.044 55.022 54.000 -0.037 0.000 0.861 54 D CB 0.275 41.047 40.800 -0.047 0.000 0.997 54 D HN 0.681 nan 8.370 nan 0.000 0.486 55 E N -0.739 119.535 120.200 0.123 0.000 2.410 55 E HA 0.531 4.828 4.350 -0.088 0.000 0.269 55 E C -0.002 176.737 176.600 0.231 0.000 0.937 55 E CA -0.787 55.686 56.400 0.121 0.000 0.793 55 E CB 2.831 32.561 29.700 0.049 0.000 1.314 55 E HN 0.107 nan 8.360 nan 0.000 0.447 56 G N 1.215 110.118 108.800 0.172 0.000 2.660 56 G HA2 -0.172 3.735 3.960 -0.088 0.000 0.247 56 G HA3 -0.172 3.735 3.960 -0.088 0.000 0.247 56 G C -0.972 174.103 174.900 0.291 0.000 1.328 56 G CA -0.095 45.103 45.100 0.162 0.000 0.884 56 G HN 0.651 nan 8.290 nan 0.000 0.531 57 E N -0.903 119.419 120.200 0.204 0.000 2.290 57 E HA 0.612 4.909 4.350 -0.088 0.000 0.274 57 E C -0.970 175.672 176.600 0.071 0.000 0.889 57 E CA -1.074 55.459 56.400 0.222 0.000 0.760 57 E CB 1.437 31.256 29.700 0.198 0.000 1.206 57 E HN 0.682 nan 8.360 nan 0.000 0.419 58 I N 5.407 126.007 120.570 0.051 0.000 2.406 58 I HA 0.418 4.535 4.170 -0.088 0.000 0.290 58 I C -0.445 175.695 176.117 0.039 0.000 0.999 58 I CA -1.012 60.255 61.300 -0.055 0.000 1.124 58 I CB 1.567 39.416 38.000 -0.252 0.000 1.289 58 I HN 0.535 nan 8.210 nan 0.000 0.441 59 I N 6.856 127.444 120.570 0.030 0.000 2.439 59 I HA 0.359 4.477 4.170 -0.088 0.000 0.283 59 I C -0.547 175.584 176.117 0.023 0.000 1.023 59 I CA -0.576 60.750 61.300 0.042 0.000 1.100 59 I CB 1.776 39.811 38.000 0.058 0.000 1.238 59 I HN 0.291 nan 8.210 nan 0.000 0.445 60 I N 5.387 125.965 120.570 0.013 0.000 2.315 60 I HA 0.161 4.278 4.170 -0.088 0.000 0.291 60 I C 0.528 176.650 176.117 0.009 0.000 1.006 60 I CA -0.022 61.278 61.300 -0.001 0.000 1.265 60 I CB 0.707 38.696 38.000 -0.017 0.000 1.387 60 I HN 0.687 nan 8.210 nan 0.000 0.475 61 D N 5.746 126.154 120.400 0.013 0.000 2.697 61 D HA -0.205 4.382 4.640 -0.088 0.000 0.235 61 D C 1.245 177.556 176.300 0.019 0.000 1.167 61 D CA 1.412 55.422 54.000 0.015 0.000 0.656 61 D CB -0.775 40.031 40.800 0.010 0.000 1.025 61 D HN 1.126 nan 8.370 nan 0.000 0.419 62 G N -0.602 108.213 108.800 0.024 0.000 2.155 62 G HA2 -0.307 3.600 3.960 -0.088 0.000 0.257 62 G HA3 -0.307 3.600 3.960 -0.088 0.000 0.257 62 G C 0.451 175.367 174.900 0.025 0.000 0.983 62 G CA 0.335 45.450 45.100 0.024 0.000 0.676 62 G HN 0.624 nan 8.290 nan 0.000 0.528 63 I N 1.025 121.611 120.570 0.026 0.000 2.354 63 I HA 0.245 4.362 4.170 -0.088 0.000 0.286 63 I C 0.123 176.265 176.117 0.041 0.000 1.007 63 I CA -0.932 60.386 61.300 0.029 0.000 1.167 63 I CB 1.408 39.422 38.000 0.023 0.000 1.320 63 I HN 0.052 nan 8.210 nan 0.000 0.458 64 N N 6.876 125.604 118.700 0.048 0.000 2.431 64 N HA 0.121 4.809 4.740 -0.088 0.000 0.265 64 N C 0.891 176.448 175.510 0.078 0.000 1.184 64 N CA 0.096 53.188 53.050 0.070 0.000 0.943 64 N CB 1.085 39.612 38.487 0.067 0.000 1.080 64 N HN 0.616 nan 8.380 nan 0.000 0.477 65 L N 2.312 123.605 121.223 0.117 0.000 2.362 65 L HA -0.090 4.197 4.340 -0.088 0.000 0.219 65 L C 1.624 178.550 176.870 0.092 0.000 1.134 65 L CA 0.831 55.746 54.840 0.125 0.000 0.807 65 L CB -0.182 42.002 42.059 0.210 0.000 0.927 65 L HN 0.349 nan 8.230 nan 0.000 0.447 66 K N 0.515 120.969 120.400 0.090 0.000 2.348 66 K HA 0.274 4.541 4.320 -0.088 0.000 0.194 66 K C 0.801 177.403 176.600 0.002 0.000 1.052 66 K CA 0.168 56.458 56.287 0.005 0.000 1.004 66 K CB 0.125 32.624 32.500 -0.001 0.000 0.873 66 K HN 0.130 nan 8.250 nan 0.000 0.523 67 A N 1.378 124.214 122.820 0.027 0.000 2.520 67 A HA 0.061 4.328 4.320 -0.088 0.000 0.235 67 A C -0.333 177.256 177.584 0.008 0.000 1.065 67 A CA -0.050 51.998 52.037 0.019 0.000 0.764 67 A CB -0.037 18.979 19.000 0.027 0.000 1.002 67 A HN 0.120 nan 8.150 nan 0.000 0.502 68 K N 1.893 122.295 120.400 0.004 0.000 2.405 68 K HA 0.095 4.362 4.320 -0.088 0.000 0.276 68 K C -0.561 176.042 176.600 0.004 0.000 1.099 68 K CA 0.918 57.205 56.287 0.000 0.000 1.120 68 K CB -0.598 31.902 32.500 0.000 0.000 0.877 68 K HN 0.696 nan 8.250 nan 0.000 0.472 69 D N 1.860 122.261 120.400 0.002 0.000 7.523 69 D HA -0.211 4.376 4.640 -0.088 0.000 0.161 69 D C -0.287 176.018 176.300 0.008 0.000 1.058 69 D CA 1.207 55.209 54.000 0.004 0.000 0.928 69 D CB -0.288 40.513 40.800 0.002 0.000 1.565 69 D HN 0.583 nan 8.370 nan 0.000 0.890 70 T N -0.495 114.066 114.554 0.011 0.000 2.952 70 T HA 0.324 4.621 4.350 -0.088 0.000 0.286 70 T C 0.263 174.970 174.700 0.012 0.000 1.024 70 T CA -1.193 60.916 62.100 0.014 0.000 1.029 70 T CB 1.444 70.324 68.868 0.020 0.000 1.094 70 T HN 0.363 nan 8.240 nan 0.000 0.515 71 N N 1.462 120.169 118.700 0.012 0.000 2.508 71 N HA 0.128 4.816 4.740 -0.088 0.000 0.253 71 N C 1.041 176.557 175.510 0.011 0.000 1.145 71 N CA -0.415 52.642 53.050 0.010 0.000 0.973 71 N CB 0.048 38.542 38.487 0.010 0.000 1.305 71 N HN 0.544 nan 8.380 nan 0.000 0.506 72 L N 2.613 123.843 121.223 0.011 0.000 2.187 72 L HA -0.173 4.114 4.340 -0.088 0.000 0.213 72 L C 1.791 178.666 176.870 0.008 0.000 1.100 72 L CA 0.774 55.621 54.840 0.012 0.000 0.765 72 L CB -0.302 41.764 42.059 0.013 0.000 0.904 72 L HN 0.620 nan 8.230 nan 0.000 0.437 73 N N 0.030 118.733 118.700 0.006 0.000 2.396 73 N HA -0.156 4.532 4.740 -0.088 0.000 0.180 73 N C 1.725 177.235 175.510 -0.001 0.000 1.028 73 N CA 0.873 53.925 53.050 0.003 0.000 0.893 73 N CB 0.064 38.552 38.487 0.003 0.000 0.967 73 N HN 0.362 nan 8.380 nan 0.000 0.440 74 K N 0.674 121.076 120.400 0.002 0.000 2.167 74 K HA 0.056 4.323 4.320 -0.088 0.000 0.203 74 K C 1.766 178.364 176.600 -0.003 0.000 1.052 74 K CA 0.354 56.642 56.287 0.001 0.000 0.956 74 K CB 0.257 32.761 32.500 0.007 0.000 0.735 74 K HN -0.149 nan 8.250 nan 0.000 0.451 75 V N 1.445 121.359 119.914 -0.001 0.000 2.358 75 V HA -0.198 3.869 4.120 -0.088 0.000 0.246 75 V C 2.188 178.272 176.094 -0.017 0.000 1.047 75 V CA 1.595 63.892 62.300 -0.006 0.000 1.035 75 V CB -0.388 31.436 31.823 0.001 0.000 0.658 75 V HN 0.321 nan 8.190 nan 0.000 0.452 76 R N -0.192 120.300 120.500 -0.012 0.000 2.105 76 R HA -0.234 4.053 4.340 -0.088 0.000 0.239 76 R C 2.299 178.582 176.300 -0.028 0.000 1.135 76 R CA 1.801 57.890 56.100 -0.017 0.000 0.967 76 R CB -0.305 29.991 30.300 -0.006 0.000 0.861 76 R HN 0.624 nan 8.270 nan 0.000 0.442 77 E N 1.071 121.255 120.200 -0.027 0.000 2.072 77 E HA -0.196 4.101 4.350 -0.088 0.000 0.191 77 E C 1.368 177.940 176.600 -0.046 0.000 0.985 77 E CA 1.250 57.626 56.400 -0.040 0.000 0.801 77 E CB 0.202 29.884 29.700 -0.031 0.000 0.750 77 E HN 0.370 nan 8.360 nan 0.000 0.452 78 E N -0.480 119.699 120.200 -0.035 0.000 2.371 78 E HA 0.016 4.313 4.350 -0.088 0.000 0.194 78 E C -0.339 176.232 176.600 -0.048 0.000 1.012 78 E CA -0.001 56.379 56.400 -0.034 0.000 0.860 78 E CB 0.886 30.576 29.700 -0.018 0.000 0.811 78 E HN 0.008 nan 8.360 nan 0.000 0.502 79 V N 1.010 120.889 119.914 -0.059 0.000 2.427 79 V HA 0.483 4.551 4.120 -0.088 0.000 0.286 79 V C 0.428 176.457 176.094 -0.108 0.000 1.034 79 V CA -0.685 61.564 62.300 -0.085 0.000 0.893 79 V CB 1.462 33.231 31.823 -0.090 0.000 0.982 79 V HN 0.111 nan 8.190 nan 0.000 0.452 80 G N 3.796 112.506 108.800 -0.149 0.000 2.420 80 G HA2 0.742 4.649 3.960 -0.088 0.000 0.331 80 G HA3 0.742 4.649 3.960 -0.088 0.000 0.331 80 G C -1.092 173.620 174.900 -0.313 0.000 1.168 80 G CA -0.661 44.325 45.100 -0.191 0.000 0.936 80 G HN 0.620 nan 8.290 nan 0.000 0.479 81 M N 1.780 121.165 119.600 -0.359 0.000 2.446 81 M HA 0.593 5.020 4.480 -0.088 0.000 0.294 81 M C -1.587 174.291 176.300 -0.704 0.000 1.158 81 M CA -0.655 54.283 55.300 -0.602 0.000 0.899 81 M CB 2.506 34.722 32.600 -0.640 0.000 1.687 81 M HN 0.288 nan 8.290 nan 0.000 0.455 82 V N 4.727 124.138 119.914 -0.838 0.000 2.540 82 V HA 0.583 4.650 4.120 -0.088 0.000 0.302 82 V C -0.948 174.842 176.094 -0.507 0.000 1.035 82 V CA -0.443 61.551 62.300 -0.509 0.000 0.873 82 V CB 1.741 33.346 31.823 -0.364 0.000 0.992 82 V HN 0.748 nan 8.190 nan 0.000 0.428 83 F N 1.361 121.319 119.950 0.013 0.000 2.518 83 F HA 0.423 4.891 4.527 -0.097 0.000 0.338 83 F C 1.402 177.277 175.800 0.125 0.000 1.065 83 F CA -0.548 57.480 58.000 0.047 0.000 1.012 83 F CB 1.303 40.314 39.000 0.018 0.000 1.297 83 F HN 0.476 nan 8.300 nan 0.000 0.489 84 Q N 0.173 120.154 119.800 0.302 0.000 2.062 84 Q HA 0.043 4.330 4.340 -0.088 0.000 0.196 84 Q C 0.419 176.518 176.000 0.164 0.000 0.967 84 Q CA 1.016 56.950 55.803 0.218 0.000 0.832 84 Q CB 0.245 29.061 28.738 0.131 0.000 0.899 84 Q HN 0.348 nan 8.270 nan 0.000 0.442 85 R N 2.036 122.565 120.500 0.049 0.000 2.565 85 R HA 0.168 4.455 4.340 -0.088 0.000 0.286 85 R C -0.684 175.516 176.300 -0.167 0.000 1.256 85 R CA -0.302 55.683 56.100 -0.192 0.000 1.238 85 R CB -0.291 29.914 30.300 -0.157 0.000 1.153 85 R HN 0.130 nan 8.270 nan 0.000 0.553 86 F N -0.335 119.628 119.950 0.022 0.000 2.485 86 F HA 0.157 4.629 4.527 -0.091 0.000 0.327 86 F C 0.787 176.555 175.800 -0.054 0.000 1.203 86 F CA -0.890 57.121 58.000 0.019 0.000 1.295 86 F CB 0.186 39.212 39.000 0.042 0.000 1.191 86 F HN 0.186 nan 8.300 nan 0.000 0.588 87 N N 1.099 119.914 118.700 0.191 0.000 2.747 87 N HA 0.180 4.867 4.740 -0.088 0.000 0.252 87 N C -1.177 174.280 175.510 -0.090 0.000 1.352 87 N CA 0.195 53.242 53.050 -0.004 0.000 0.960 87 N CB -0.562 37.949 38.487 0.040 0.000 1.303 87 N HN 0.407 nan 8.380 nan 0.000 0.518 88 L N 0.007 121.186 121.223 -0.074 0.000 2.365 88 L HA 0.450 4.737 4.340 -0.088 0.000 0.273 88 L C -0.270 176.516 176.870 -0.141 0.000 1.000 88 L CA -0.994 53.788 54.840 -0.097 0.000 0.819 88 L CB 1.329 43.409 42.059 0.034 0.000 1.284 88 L HN 0.056 nan 8.230 nan 0.000 0.418 89 F N 4.387 124.316 119.950 -0.035 0.000 2.504 89 F HA 0.074 4.541 4.527 -0.101 0.000 0.365 89 F C -0.931 174.800 175.800 -0.115 0.000 1.140 89 F CA -0.960 56.981 58.000 -0.098 0.000 1.077 89 F CB 0.406 39.239 39.000 -0.277 0.000 1.106 89 F HN 0.391 nan 8.300 nan 0.000 0.578 90 P HA -0.198 nan 4.420 nan 0.000 0.228 90 P C 0.556 177.861 177.300 0.009 0.000 1.151 90 P CA 1.587 64.726 63.100 0.066 0.000 0.770 90 P CB -0.287 31.450 31.700 0.060 0.000 0.786 91 H N -3.067 116.009 119.070 0.010 0.000 2.575 91 H HA 0.396 4.898 4.556 -0.089 0.000 0.267 91 H C 0.848 176.156 175.328 -0.033 0.000 0.966 91 H CA -0.313 55.675 56.048 -0.101 0.000 1.165 91 H CB -0.420 29.310 29.762 -0.054 0.000 1.433 91 H HN 0.035 nan 8.280 nan 0.000 0.544 92 M N 1.230 120.699 119.600 -0.218 0.000 2.664 92 M HA 0.312 4.739 4.480 -0.088 0.000 0.314 92 M C -0.092 176.333 176.300 0.208 0.000 1.200 92 M CA -1.095 54.194 55.300 -0.019 0.000 0.916 92 M CB 2.296 34.798 32.600 -0.164 0.000 1.717 92 M HN 0.229 nan 8.290 nan 0.000 0.470 93 T N -1.314 113.378 114.554 0.230 0.000 2.766 93 T HA 0.230 4.527 4.350 -0.088 0.000 0.295 93 T C 1.155 175.904 174.700 0.081 0.000 1.024 93 T CA -0.872 61.322 62.100 0.158 0.000 1.018 93 T CB 0.692 69.588 68.868 0.048 0.000 1.002 93 T HN 0.412 nan 8.240 nan 0.000 0.532 94 V N 1.395 121.330 119.914 0.035 0.000 2.231 94 V HA -0.149 3.918 4.120 -0.088 0.000 0.248 94 V C 2.602 178.691 176.094 -0.007 0.000 1.054 94 V CA 2.115 64.421 62.300 0.011 0.000 1.015 94 V CB -1.154 30.655 31.823 -0.023 0.000 0.638 94 V HN 0.831 nan 8.190 nan 0.000 0.444 95 L N 0.827 122.017 121.223 -0.055 0.000 1.990 95 L HA -0.259 4.029 4.340 -0.088 0.000 0.213 95 L C 2.107 178.977 176.870 -0.000 0.000 1.072 95 L CA 2.452 57.261 54.840 -0.052 0.000 0.755 95 L CB -1.116 40.877 42.059 -0.110 0.000 0.889 95 L HN 0.424 nan 8.230 nan 0.000 0.432 96 N N -0.927 117.783 118.700 0.017 0.000 2.166 96 N HA -0.195 4.492 4.740 -0.088 0.000 0.186 96 N C 1.588 177.114 175.510 0.027 0.000 1.019 96 N CA 1.012 54.077 53.050 0.024 0.000 0.856 96 N CB -0.214 38.290 38.487 0.028 0.000 0.993 96 N HN 0.465 nan 8.380 nan 0.000 0.426 97 N N 1.227 119.958 118.700 0.052 0.000 2.120 97 N HA -0.089 4.599 4.740 -0.088 0.000 0.188 97 N C 1.709 177.271 175.510 0.087 0.000 1.024 97 N CA 0.936 54.052 53.050 0.111 0.000 0.852 97 N CB -0.005 38.553 38.487 0.118 0.000 1.003 97 N HN 0.295 nan 8.380 nan 0.000 0.424 98 I N 0.608 121.204 120.570 0.044 0.000 2.286 98 I HA -0.179 3.938 4.170 -0.088 0.000 0.245 98 I C 2.226 178.351 176.117 0.012 0.000 1.104 98 I CA 1.207 62.521 61.300 0.024 0.000 1.397 98 I CB -0.471 37.536 38.000 0.012 0.000 1.072 98 I HN 0.199 nan 8.210 nan 0.000 0.417 99 T N -0.764 113.801 114.554 0.019 0.000 3.067 99 T HA -0.027 4.270 4.350 -0.088 0.000 0.261 99 T C 1.806 176.507 174.700 0.002 0.000 1.110 99 T CA 0.156 62.267 62.100 0.017 0.000 1.113 99 T CB -0.355 68.539 68.868 0.043 0.000 0.917 99 T HN 0.116 nan 8.240 nan 0.000 0.499 100 L N 2.118 123.344 121.223 0.005 0.000 1.976 100 L HA -0.090 4.197 4.340 -0.088 0.000 0.223 100 L C 2.915 179.774 176.870 -0.019 0.000 1.081 100 L CA 2.357 57.192 54.840 -0.009 0.000 0.784 100 L CB -1.185 40.871 42.059 -0.006 0.000 0.896 100 L HN 0.369 nan 8.230 nan 0.000 0.438 101 A N -0.874 121.935 122.820 -0.019 0.000 1.873 101 A HA -0.080 4.188 4.320 -0.088 0.000 0.215 101 A C 0.122 177.630 177.584 -0.127 0.000 1.186 101 A CA 1.732 53.738 52.037 -0.052 0.000 0.616 101 A CB -2.027 16.946 19.000 -0.046 0.000 0.823 101 A HN 0.426 nan 8.150 nan 0.000 0.442 102 P HA -0.179 nan 4.420 nan 0.000 0.216 102 P C 1.611 178.778 177.300 -0.223 0.000 1.150 102 P CA 1.571 64.442 63.100 -0.381 0.000 0.843 102 P CB -0.120 31.362 31.700 -0.363 0.000 0.787 103 M N -1.975 117.592 119.600 -0.055 0.000 2.216 103 M HA -0.057 4.371 4.480 -0.088 0.000 0.264 103 M C 2.183 178.490 176.300 0.011 0.000 1.080 103 M CA 1.391 56.710 55.300 0.032 0.000 1.153 103 M CB -0.395 32.235 32.600 0.051 0.000 1.356 103 M HN -0.274 nan 8.290 nan 0.000 0.432 104 K N 0.487 120.878 120.400 -0.014 0.000 2.057 104 K HA -0.044 4.223 4.320 -0.088 0.000 0.206 104 K C 1.460 178.051 176.600 -0.015 0.000 1.050 104 K CA 1.398 57.679 56.287 -0.010 0.000 0.935 104 K CB -0.139 32.352 32.500 -0.015 0.000 0.715 104 K HN 0.131 nan 8.250 nan 0.000 0.439 105 V N 0.281 120.170 119.914 -0.042 0.000 2.575 105 V HA 0.057 4.124 4.120 -0.088 0.000 0.242 105 V C 1.900 177.960 176.094 -0.057 0.000 1.045 105 V CA 1.146 63.418 62.300 -0.047 0.000 1.065 105 V CB -0.249 31.538 31.823 -0.060 0.000 0.717 105 V HN 0.191 nan 8.190 nan 0.000 0.467 106 R N 0.023 120.448 120.500 -0.126 0.000 2.317 106 R HA 0.138 4.425 4.340 -0.088 0.000 0.208 106 R C 0.281 176.623 176.300 0.070 0.000 0.914 106 R CA -0.138 55.889 56.100 -0.123 0.000 1.060 106 R CB 0.116 30.122 30.300 -0.490 0.000 1.015 106 R HN 0.228 nan 8.270 nan 0.000 0.498 107 K N 0.038 120.480 120.400 0.070 0.000 3.071 107 K HA -0.165 4.102 4.320 -0.088 0.000 0.265 107 K C -1.004 175.772 176.600 0.293 0.000 1.060 107 K CA 0.730 57.105 56.287 0.146 0.000 0.767 107 K CB -1.288 31.281 32.500 0.115 0.000 1.241 107 K HN 0.175 nan 8.250 nan 0.000 0.486 108 W N 1.227 122.532 121.300 0.008 0.000 2.202 108 W HA 0.244 4.917 4.660 0.021 0.000 0.332 108 W C -1.572 174.951 176.519 0.008 0.000 1.263 108 W CA -2.025 55.325 57.345 0.008 0.000 1.223 108 W CB -0.399 29.066 29.460 0.009 0.000 1.128 108 W HN -0.012 nan 8.180 nan 0.000 0.573 109 P HA 0.099 nan 4.420 nan 0.000 0.272 109 P C 1.082 178.450 177.300 0.114 0.000 1.223 109 P CA -0.178 62.980 63.100 0.095 0.000 0.784 109 P CB 0.677 32.393 31.700 0.026 0.000 0.923 110 R N 1.711 122.262 120.500 0.085 0.000 2.103 110 R HA -0.251 4.036 4.340 -0.088 0.000 0.242 110 R C 1.336 177.683 176.300 0.078 0.000 1.142 110 R CA 1.994 58.144 56.100 0.083 0.000 0.960 110 R CB -0.264 30.071 30.300 0.059 0.000 0.858 110 R HN 0.413 nan 8.270 nan 0.000 0.439 111 E N 0.414 120.645 120.200 0.052 0.000 2.077 111 E HA -0.187 4.110 4.350 -0.088 0.000 0.193 111 E C 1.817 178.440 176.600 0.038 0.000 0.989 111 E CA 1.494 57.916 56.400 0.038 0.000 0.800 111 E CB -0.131 29.578 29.700 0.015 0.000 0.746 111 E HN 0.329 nan 8.360 nan 0.000 0.452 112 K N 0.198 120.610 120.400 0.021 0.000 2.097 112 K HA -0.040 4.227 4.320 -0.088 0.000 0.205 112 K C 2.004 178.688 176.600 0.139 0.000 1.050 112 K CA 1.101 57.376 56.287 -0.019 0.000 0.938 112 K CB -0.078 32.309 32.500 -0.189 0.000 0.718 112 K HN 0.145 nan 8.250 nan 0.000 0.442 113 A N 1.448 124.418 122.820 0.251 0.000 1.873 113 A HA -0.150 4.117 4.320 -0.088 0.000 0.215 113 A C 1.791 179.492 177.584 0.195 0.000 1.186 113 A CA 1.488 53.731 52.037 0.343 0.000 0.616 113 A CB -0.379 18.776 19.000 0.260 0.000 0.823 113 A HN 0.440 nan 8.150 nan 0.000 0.442 114 E N -0.154 120.121 120.200 0.125 0.000 2.106 114 E HA -0.057 4.241 4.350 -0.088 0.000 0.192 114 E C 2.268 178.913 176.600 0.075 0.000 0.984 114 E CA 0.770 57.220 56.400 0.083 0.000 0.806 114 E CB -0.266 29.475 29.700 0.068 0.000 0.750 114 E HN 0.606 nan 8.360 nan 0.000 0.458 115 A N 2.038 124.904 122.820 0.076 0.000 1.902 115 A HA -0.192 4.075 4.320 -0.088 0.000 0.217 115 A C 1.999 179.627 177.584 0.074 0.000 1.181 115 A CA 1.224 53.295 52.037 0.057 0.000 0.623 115 A CB -0.190 18.830 19.000 0.034 0.000 0.818 115 A HN 0.009 nan 8.150 nan 0.000 0.443 116 K N -0.298 120.177 120.400 0.126 0.000 2.155 116 K HA 0.008 4.275 4.320 -0.088 0.000 0.203 116 K C 2.279 178.943 176.600 0.107 0.000 1.052 116 K CA 1.048 57.428 56.287 0.156 0.000 0.948 116 K CB -0.345 32.350 32.500 0.324 0.000 0.728 116 K HN 0.446 nan 8.250 nan 0.000 0.448 117 A N 1.580 124.455 122.820 0.091 0.000 1.873 117 A HA -0.127 4.140 4.320 -0.088 0.000 0.215 117 A C 2.192 179.791 177.584 0.024 0.000 1.186 117 A CA 1.205 53.271 52.037 0.048 0.000 0.616 117 A CB -0.287 18.735 19.000 0.036 0.000 0.823 117 A HN 0.082 nan 8.150 nan 0.000 0.442 118 M N -0.381 119.232 119.600 0.023 0.000 2.108 118 M HA -0.161 4.266 4.480 -0.088 0.000 0.261 118 M C 1.996 178.304 176.300 0.015 0.000 1.066 118 M CA 1.971 57.275 55.300 0.007 0.000 1.107 118 M CB -1.411 31.197 32.600 0.014 0.000 1.356 118 M HN 0.726 nan 8.290 nan 0.000 0.406 119 E N 0.495 120.713 120.200 0.029 0.000 2.058 119 E HA -0.189 4.108 4.350 -0.088 0.000 0.194 119 E C 2.107 178.724 176.600 0.028 0.000 0.997 119 E CA 1.295 57.714 56.400 0.031 0.000 0.801 119 E CB -0.097 29.629 29.700 0.044 0.000 0.746 119 E HN 0.481 nan 8.360 nan 0.000 0.450 120 L N 0.355 121.597 121.223 0.032 0.000 2.056 120 L HA -0.156 4.131 4.340 -0.088 0.000 0.207 120 L C 2.647 179.525 176.870 0.013 0.000 1.078 120 L CA 0.708 55.564 54.840 0.026 0.000 0.749 120 L CB -0.357 41.719 42.059 0.028 0.000 0.901 120 L HN 0.275 nan 8.230 nan 0.000 0.433 121 L N -0.179 121.046 121.223 0.004 0.000 2.012 121 L HA -0.290 3.997 4.340 -0.088 0.000 0.210 121 L C 2.279 179.146 176.870 -0.004 0.000 1.073 121 L CA 1.618 56.454 54.840 -0.008 0.000 0.748 121 L CB -0.514 41.531 42.059 -0.023 0.000 0.891 121 L HN 0.307 nan 8.230 nan 0.000 0.431 122 D N 0.031 120.431 120.400 0.001 0.000 2.117 122 D HA -0.201 4.386 4.640 -0.088 0.000 0.197 122 D C 2.158 178.462 176.300 0.006 0.000 0.987 122 D CA 1.296 55.298 54.000 0.003 0.000 0.829 122 D CB 0.106 40.910 40.800 0.007 0.000 0.961 122 D HN 0.068 nan 8.370 nan 0.000 0.460 123 K N -0.572 119.834 120.400 0.010 0.000 2.209 123 K HA -0.083 4.184 4.320 -0.088 0.000 0.204 123 K C 1.567 178.173 176.600 0.009 0.000 1.048 123 K CA 1.228 57.523 56.287 0.013 0.000 0.940 123 K CB 0.143 32.654 32.500 0.020 0.000 0.729 123 K HN 0.235 nan 8.250 nan 0.000 0.451 124 V N -3.441 116.476 119.914 0.004 0.000 3.342 124 V HA 0.385 4.452 4.120 -0.088 0.000 0.322 124 V C 0.682 176.772 176.094 -0.006 0.000 1.370 124 V CA 0.151 62.450 62.300 -0.001 0.000 1.170 124 V CB -0.129 31.691 31.823 -0.005 0.000 1.101 124 V HN 0.321 nan 8.190 nan 0.000 0.442 125 G N 1.394 110.192 108.800 -0.003 0.000 2.160 125 G HA2 -0.242 3.665 3.960 -0.088 0.000 0.251 125 G HA3 -0.242 3.665 3.960 -0.088 0.000 0.251 125 G C 0.121 175.017 174.900 -0.007 0.000 1.008 125 G CA 0.653 45.750 45.100 -0.004 0.000 0.724 125 G HN 0.686 nan 8.290 nan 0.000 0.514 126 L N 0.028 121.245 121.223 -0.011 0.000 3.347 126 L HA 0.271 4.558 4.340 -0.088 0.000 0.306 126 L C 2.031 178.888 176.870 -0.022 0.000 1.301 126 L CA 0.120 54.951 54.840 -0.015 0.000 0.985 126 L CB 0.463 42.511 42.059 -0.020 0.000 1.400 126 L HN 0.230 nan 8.230 nan 0.000 0.601 127 K N -0.000 120.390 120.400 -0.017 0.000 2.280 127 K HA -0.178 4.089 4.320 -0.088 0.000 0.202 127 K C 0.631 177.213 176.600 -0.030 0.000 1.047 127 K CA 1.453 57.725 56.287 -0.025 0.000 0.942 127 K CB 0.240 32.734 32.500 -0.010 0.000 0.739 127 K HN 0.213 nan 8.250 nan 0.000 0.457 128 D N 1.241 121.633 120.400 -0.015 0.000 2.219 128 D HA -0.062 4.526 4.640 -0.088 0.000 0.205 128 D C 1.309 177.600 176.300 -0.014 0.000 0.970 128 D CA 0.783 54.781 54.000 -0.004 0.000 0.851 128 D CB 0.234 41.035 40.800 0.003 0.000 0.943 128 D HN 0.198 nan 8.370 nan 0.000 0.488 129 K N 0.346 120.726 120.400 -0.033 0.000 2.426 129 K HA 0.206 4.473 4.320 -0.088 0.000 0.193 129 K C 1.813 178.357 176.600 -0.093 0.000 1.028 129 K CA 0.226 56.489 56.287 -0.040 0.000 1.047 129 K CB 0.128 32.614 32.500 -0.025 0.000 0.821 129 K HN -0.013 nan 8.250 nan 0.000 0.513 130 A N 1.898 124.618 122.820 -0.166 0.000 1.923 130 A HA -0.239 4.028 4.320 -0.088 0.000 0.222 130 A C 1.544 178.868 177.584 -0.434 0.000 1.258 130 A CA 1.798 53.631 52.037 -0.339 0.000 0.670 130 A CB -0.804 17.883 19.000 -0.521 0.000 0.834 130 A HN 0.395 nan 8.150 nan 0.000 0.470 131 H N -0.954 118.089 119.070 -0.044 0.000 2.524 131 H HA 0.533 5.037 4.556 -0.088 0.000 0.280 131 H C 0.795 176.027 175.328 -0.161 0.000 1.018 131 H CA 0.354 56.351 56.048 -0.085 0.000 1.165 131 H CB -0.699 29.016 29.762 -0.078 0.000 1.411 131 H HN 0.575 nan 8.280 nan 0.000 0.569 132 A N 0.589 123.362 122.820 -0.079 0.000 2.264 132 A HA 0.449 4.716 4.320 -0.088 0.000 0.304 132 A C -0.825 176.709 177.584 -0.083 0.000 1.100 132 A CA -0.460 51.507 52.037 -0.117 0.000 0.839 132 A CB 0.647 19.626 19.000 -0.035 0.000 1.121 132 A HN 0.085 nan 8.150 nan 0.000 0.496 133 Y N 0.401 120.725 120.300 0.041 0.000 2.307 133 Y HA 0.353 4.848 4.550 -0.091 0.000 0.324 133 Y C -1.462 174.461 175.900 0.037 0.000 1.238 133 Y CA -1.785 56.338 58.100 0.039 0.000 1.280 133 Y CB 0.308 38.795 38.460 0.046 0.000 1.248 133 Y HN 0.491 nan 8.280 nan 0.000 0.508 134 P HA -0.190 nan 4.420 nan 0.000 0.216 134 P C 0.972 178.347 177.300 0.126 0.000 1.150 134 P CA 2.033 65.216 63.100 0.138 0.000 0.843 134 P CB 0.175 31.944 31.700 0.114 0.000 0.787 135 D N -0.556 119.923 120.400 0.133 0.000 2.351 135 D HA -0.125 4.462 4.640 -0.088 0.000 0.216 135 D C 1.384 177.742 176.300 0.098 0.000 0.968 135 D CA 1.458 55.520 54.000 0.102 0.000 0.899 135 D CB -0.990 39.862 40.800 0.087 0.000 0.907 135 D HN 0.239 nan 8.370 nan 0.000 0.514 136 S N -0.672 115.093 115.700 0.108 0.000 2.558 136 S HA 0.125 4.543 4.470 -0.088 0.000 0.217 136 S C 0.932 175.569 174.600 0.063 0.000 0.975 136 S CA -0.597 57.651 58.200 0.080 0.000 0.912 136 S CB -0.382 62.862 63.200 0.073 0.000 0.776 136 S HN 0.219 nan 8.310 nan 0.000 0.526 137 L N 2.789 124.054 121.223 0.070 0.000 2.357 137 L HA 0.488 4.775 4.340 -0.088 0.000 0.273 137 L C 0.837 177.748 176.870 0.068 0.000 1.080 137 L CA -0.787 54.088 54.840 0.058 0.000 0.803 137 L CB 1.419 43.510 42.059 0.054 0.000 1.174 137 L HN 0.265 nan 8.230 nan 0.000 0.443 138 S N 0.800 116.531 115.700 0.052 0.000 2.641 138 S HA 0.232 4.649 4.470 -0.088 0.000 0.261 138 S C 1.146 175.797 174.600 0.085 0.000 1.257 138 S CA -0.148 58.089 58.200 0.062 0.000 0.983 138 S CB 1.142 64.365 63.200 0.038 0.000 0.990 138 S HN 0.765 nan 8.310 nan 0.000 0.572 139 G N 0.056 108.929 108.800 0.123 0.000 2.402 139 G HA2 0.095 4.002 3.960 -0.088 0.000 0.216 139 G HA3 0.095 4.002 3.960 -0.088 0.000 0.216 139 G C 1.384 176.238 174.900 -0.076 0.000 1.162 139 G CA 0.466 45.688 45.100 0.202 0.000 0.777 139 G HN 0.959 nan 8.290 nan 0.000 0.539 140 G N 0.337 109.111 108.800 -0.043 0.000 2.442 140 G HA2 -0.191 3.717 3.960 -0.088 0.000 0.219 140 G HA3 -0.191 3.717 3.960 -0.088 0.000 0.219 140 G C 1.810 176.634 174.900 -0.127 0.000 1.141 140 G CA 1.123 46.165 45.100 -0.097 0.000 0.763 140 G HN 0.527 nan 8.290 nan 0.000 0.554 141 Q N 0.045 119.797 119.800 -0.080 0.000 2.096 141 Q HA 0.180 4.467 4.340 -0.088 0.000 0.197 141 Q C 3.012 178.951 176.000 -0.103 0.000 0.964 141 Q CA 0.913 56.675 55.803 -0.068 0.000 0.838 141 Q CB -0.191 28.534 28.738 -0.022 0.000 0.906 141 Q HN 0.452 nan 8.270 nan 0.000 0.444 142 A N 1.014 123.764 122.820 -0.117 0.000 1.902 142 A HA -0.270 3.997 4.320 -0.088 0.000 0.217 142 A C 2.074 179.453 177.584 -0.341 0.000 1.181 142 A CA 1.753 53.719 52.037 -0.118 0.000 0.623 142 A CB -0.494 18.564 19.000 0.097 0.000 0.818 142 A HN 0.242 nan 8.150 nan 0.000 0.443 143 Q N -0.143 119.221 119.800 -0.728 0.000 2.119 143 Q HA -0.064 4.223 4.340 -0.088 0.000 0.201 143 Q C 2.116 177.951 176.000 -0.276 0.000 0.972 143 Q CA 1.670 57.052 55.803 -0.701 0.000 0.847 143 Q CB -0.277 27.972 28.738 -0.815 0.000 0.903 143 Q HN 0.651 nan 8.270 nan 0.000 0.433 144 R N -1.026 119.353 120.500 -0.202 0.000 2.115 144 R HA -0.038 4.249 4.340 -0.088 0.000 0.230 144 R C 2.107 178.368 176.300 -0.065 0.000 1.111 144 R CA 1.202 57.243 56.100 -0.099 0.000 0.976 144 R CB -0.096 30.159 30.300 -0.076 0.000 0.870 144 R HN 0.159 nan 8.270 nan 0.000 0.445 145 V N 0.623 120.493 119.914 -0.073 0.000 2.453 145 V HA -0.170 3.897 4.120 -0.088 0.000 0.247 145 V C 2.332 178.413 176.094 -0.022 0.000 1.048 145 V CA 1.834 64.113 62.300 -0.035 0.000 1.049 145 V CB -0.441 31.371 31.823 -0.019 0.000 0.672 145 V HN 0.365 nan 8.190 nan 0.000 0.457 146 A N -0.203 122.596 122.820 -0.035 0.000 1.969 146 A HA -0.101 4.167 4.320 -0.088 0.000 0.218 146 A C 2.154 179.734 177.584 -0.006 0.000 1.169 146 A CA 1.484 53.520 52.037 -0.000 0.000 0.635 146 A CB -0.441 18.579 19.000 0.033 0.000 0.810 146 A HN 0.517 nan 8.150 nan 0.000 0.445 147 I N -0.529 120.036 120.570 -0.009 0.000 2.286 147 I HA -0.202 3.916 4.170 -0.088 0.000 0.245 147 I C 2.944 179.066 176.117 0.008 0.000 1.104 147 I CA 0.897 62.209 61.300 0.020 0.000 1.397 147 I CB -0.334 37.714 38.000 0.081 0.000 1.072 147 I HN 0.344 nan 8.210 nan 0.000 0.417 148 A N 0.875 123.697 122.820 0.004 0.000 1.902 148 A HA -0.242 4.026 4.320 -0.088 0.000 0.217 148 A C 2.443 180.024 177.584 -0.005 0.000 1.181 148 A CA 1.668 53.707 52.037 0.004 0.000 0.623 148 A CB -0.639 18.361 19.000 0.000 0.000 0.818 148 A HN 0.325 nan 8.150 nan 0.000 0.443 149 R N -0.456 120.040 120.500 -0.006 0.000 2.096 149 R HA -0.099 4.189 4.340 -0.088 0.000 0.235 149 R C 2.271 178.555 176.300 -0.027 0.000 1.127 149 R CA 1.384 57.480 56.100 -0.007 0.000 0.968 149 R CB -0.361 29.947 30.300 0.013 0.000 0.861 149 R HN 0.456 nan 8.270 nan 0.000 0.440 150 A N 0.895 123.693 122.820 -0.037 0.000 1.898 150 A HA -0.098 4.170 4.320 -0.088 0.000 0.216 150 A C 2.145 179.686 177.584 -0.071 0.000 1.181 150 A CA 1.044 53.039 52.037 -0.070 0.000 0.620 150 A CB -0.464 18.462 19.000 -0.124 0.000 0.819 150 A HN 0.331 nan 8.150 nan 0.000 0.442 151 L N -0.680 120.518 121.223 -0.043 0.000 2.201 151 L HA -0.147 4.140 4.340 -0.088 0.000 0.212 151 L C 2.990 179.838 176.870 -0.037 0.000 1.105 151 L CA 0.700 55.525 54.840 -0.025 0.000 0.775 151 L CB -0.541 41.524 42.059 0.011 0.000 0.913 151 L HN 0.440 nan 8.230 nan 0.000 0.440 152 A N -0.159 122.631 122.820 -0.050 0.000 1.986 152 A HA -0.236 4.032 4.320 -0.088 0.000 0.220 152 A C 2.197 179.659 177.584 -0.204 0.000 1.171 152 A CA 1.579 53.567 52.037 -0.083 0.000 0.640 152 A CB -0.355 18.601 19.000 -0.074 0.000 0.811 152 A HN 0.318 nan 8.150 nan 0.000 0.451 153 M N -0.669 118.818 119.600 -0.188 0.000 2.619 153 M HA 0.019 4.446 4.480 -0.088 0.000 0.251 153 M C 0.050 176.240 176.300 -0.183 0.000 1.106 153 M CA 0.520 55.672 55.300 -0.248 0.000 1.086 153 M CB -1.175 31.325 32.600 -0.167 0.000 1.465 153 M HN 0.557 nan 8.290 nan 0.000 0.506 154 E N 0.477 120.619 120.200 -0.097 0.000 2.271 154 E HA -0.156 4.142 4.350 -0.088 0.000 0.223 154 E C -2.074 174.516 176.600 -0.017 0.000 1.223 154 E CA -0.117 56.274 56.400 -0.015 0.000 0.704 154 E CB -1.615 28.116 29.700 0.053 0.000 1.194 154 E HN 0.392 nan 8.360 nan 0.000 0.375 155 P HA 0.010 nan 4.420 nan 0.000 0.273 155 P C 0.132 177.426 177.300 -0.011 0.000 1.250 155 P CA -0.011 63.068 63.100 -0.035 0.000 0.793 155 P CB 0.740 32.404 31.700 -0.061 0.000 1.011 156 K N 0.046 120.439 120.400 -0.011 0.000 2.354 156 K HA 0.317 4.584 4.320 -0.088 0.000 0.194 156 K C 0.478 177.078 176.600 -0.000 0.000 1.038 156 K CA 0.353 56.642 56.287 0.003 0.000 1.052 156 K CB 0.295 32.798 32.500 0.005 0.000 0.861 156 K HN 0.406 nan 8.250 nan 0.000 0.535 157 I N 1.467 122.025 120.570 -0.021 0.000 2.569 157 I HA 0.278 4.395 4.170 -0.088 0.000 0.290 157 I C -1.027 175.050 176.117 -0.066 0.000 1.088 157 I CA -0.717 60.566 61.300 -0.028 0.000 1.047 157 I CB 2.091 40.065 38.000 -0.044 0.000 1.237 157 I HN -0.113 nan 8.210 nan 0.000 0.421 158 M N 6.989 126.561 119.600 -0.047 0.000 2.125 158 M HA 0.517 4.944 4.480 -0.088 0.000 0.321 158 M C -0.899 175.266 176.300 -0.224 0.000 0.983 158 M CA -0.445 54.756 55.300 -0.165 0.000 0.934 158 M CB 1.747 34.327 32.600 -0.032 0.000 1.542 158 M HN 0.378 nan 8.290 nan 0.000 0.424 159 L N 3.836 124.799 121.223 -0.433 0.000 2.309 159 L HA 0.608 4.895 4.340 -0.088 0.000 0.282 159 L C -1.121 175.364 176.870 -0.643 0.000 1.036 159 L CA -0.440 54.187 54.840 -0.355 0.000 0.806 159 L CB 1.056 42.931 42.059 -0.308 0.000 1.220 159 L HN 0.499 nan 8.230 nan 0.000 0.429 160 F N 0.854 120.710 119.950 -0.157 0.000 2.539 160 F HA 0.232 4.711 4.527 -0.081 0.000 0.328 160 F C -0.051 175.664 175.800 -0.141 0.000 1.148 160 F CA -0.766 57.132 58.000 -0.171 0.000 0.940 160 F CB 1.609 40.522 39.000 -0.145 0.000 1.194 160 F HN 0.347 nan 8.300 nan 0.000 0.438 161 D N 4.586 124.969 120.400 -0.030 0.000 2.499 161 D HA 0.143 4.730 4.640 -0.088 0.000 0.225 161 D C -0.039 176.290 176.300 0.049 0.000 1.124 161 D CA 0.001 54.005 54.000 0.008 0.000 0.938 161 D CB 0.130 40.921 40.800 -0.014 0.000 1.014 161 D HN 0.699 nan 8.370 nan 0.000 0.517 162 E N 1.959 122.178 120.200 0.032 0.000 2.210 162 E HA -0.184 4.114 4.350 -0.088 0.000 0.201 162 E C -1.604 175.009 176.600 0.021 0.000 1.339 162 E CA 0.076 56.469 56.400 -0.012 0.000 0.699 162 E CB -0.500 29.205 29.700 0.009 0.000 1.126 162 E HN 0.517 nan 8.360 nan 0.000 0.355 163 P HA -0.218 nan 4.420 nan 0.000 0.223 163 P C 1.141 178.473 177.300 0.053 0.000 1.144 163 P CA 1.926 65.077 63.100 0.086 0.000 0.783 163 P CB 0.097 31.867 31.700 0.116 0.000 0.771 164 T N -6.057 108.477 114.554 -0.033 0.000 3.044 164 T HA 0.214 4.511 4.350 -0.088 0.000 0.260 164 T C 1.654 176.360 174.700 0.011 0.000 1.019 164 T CA 0.032 62.119 62.100 -0.021 0.000 0.921 164 T CB -0.816 67.997 68.868 -0.092 0.000 1.053 164 T HN -0.149 nan 8.240 nan 0.000 0.533 165 S N 1.229 116.927 115.700 -0.004 0.000 2.500 165 S HA 0.229 4.646 4.470 -0.088 0.000 0.239 165 S C 1.759 176.434 174.600 0.126 0.000 0.989 165 S CA 0.852 59.092 58.200 0.067 0.000 0.951 165 S CB -0.291 62.955 63.200 0.076 0.000 0.759 165 S HN 0.812 nan 8.310 nan 0.000 0.523 166 A N 0.164 123.061 122.820 0.127 0.000 2.538 166 A HA 0.498 4.766 4.320 -0.088 0.000 0.269 166 A C 0.190 177.860 177.584 0.142 0.000 1.231 166 A CA -0.353 51.751 52.037 0.112 0.000 0.948 166 A CB 0.287 19.323 19.000 0.060 0.000 1.110 166 A HN 0.330 nan 8.150 nan 0.000 0.529 167 L N 0.845 122.159 121.223 0.153 0.000 2.325 167 L HA 0.357 4.644 4.340 -0.088 0.000 0.279 167 L C -0.643 176.284 176.870 0.095 0.000 1.054 167 L CA -1.105 53.821 54.840 0.144 0.000 0.804 167 L CB 1.072 43.200 42.059 0.114 0.000 1.200 167 L HN 0.116 nan 8.230 nan 0.000 0.436 168 D N 2.860 123.309 120.400 0.081 0.000 2.423 168 D HA 0.040 4.627 4.640 -0.088 0.000 0.238 168 D C -1.464 174.867 176.300 0.052 0.000 1.142 168 D CA -1.309 52.727 54.000 0.060 0.000 0.884 168 D CB 0.842 41.672 40.800 0.050 0.000 1.199 168 D HN 0.264 nan 8.370 nan 0.000 0.438 169 P HA -0.210 nan 4.420 nan 0.000 0.218 169 P C 1.173 178.492 177.300 0.031 0.000 1.154 169 P CA 1.422 64.547 63.100 0.040 0.000 0.872 169 P CB 0.116 31.837 31.700 0.035 0.000 0.790 170 E N -0.740 119.476 120.200 0.027 0.000 2.472 170 E HA -0.118 4.179 4.350 -0.088 0.000 0.200 170 E C 1.317 177.927 176.600 0.017 0.000 1.046 170 E CA 1.065 57.477 56.400 0.021 0.000 0.871 170 E CB -0.705 29.007 29.700 0.019 0.000 0.806 170 E HN 0.317 nan 8.360 nan 0.000 0.533 171 M N 0.256 119.868 119.600 0.021 0.000 2.337 171 M HA 0.111 4.538 4.480 -0.088 0.000 0.256 171 M C 1.958 178.257 176.300 -0.002 0.000 1.075 171 M CA 0.058 55.364 55.300 0.011 0.000 1.024 171 M CB 0.499 33.113 32.600 0.023 0.000 1.429 171 M HN -0.063 nan 8.290 nan 0.000 0.497 172 V N 1.128 121.046 119.914 0.007 0.000 2.261 172 V HA -0.161 3.906 4.120 -0.088 0.000 0.246 172 V C 2.687 178.769 176.094 -0.021 0.000 1.047 172 V CA 2.493 64.788 62.300 -0.008 0.000 1.015 172 V CB -1.471 30.358 31.823 0.010 0.000 0.642 172 V HN 0.569 nan 8.190 nan 0.000 0.446 173 G N 0.782 109.579 108.800 -0.004 0.000 2.505 173 G HA2 -0.324 3.583 3.960 -0.088 0.000 0.220 173 G HA3 -0.324 3.583 3.960 -0.088 0.000 0.220 173 G C 1.395 176.290 174.900 -0.009 0.000 1.145 173 G CA 1.226 46.326 45.100 0.000 0.000 0.761 173 G HN 0.743 nan 8.290 nan 0.000 0.571 174 E N 0.157 120.346 120.200 -0.017 0.000 2.150 174 E HA -0.056 4.241 4.350 -0.088 0.000 0.193 174 E C 2.396 178.972 176.600 -0.039 0.000 0.985 174 E CA 1.196 57.582 56.400 -0.023 0.000 0.814 174 E CB -0.369 29.316 29.700 -0.025 0.000 0.752 174 E HN 0.345 nan 8.360 nan 0.000 0.466 175 V N 1.894 121.771 119.914 -0.061 0.000 2.302 175 V HA -0.188 3.880 4.120 -0.088 0.000 0.243 175 V C 2.531 178.558 176.094 -0.112 0.000 1.036 175 V CA 1.210 63.455 62.300 -0.092 0.000 1.020 175 V CB -0.485 31.267 31.823 -0.117 0.000 0.657 175 V HN 0.248 nan 8.190 nan 0.000 0.453 176 L N -0.052 121.104 121.223 -0.112 0.000 2.127 176 L HA -0.195 4.093 4.340 -0.088 0.000 0.211 176 L C 2.647 179.530 176.870 0.021 0.000 1.089 176 L CA 1.527 56.301 54.840 -0.109 0.000 0.757 176 L CB -0.634 41.409 42.059 -0.027 0.000 0.899 176 L HN 0.332 nan 8.230 nan 0.000 0.434 177 S N -0.437 115.271 115.700 0.014 0.000 2.353 177 S HA -0.165 4.252 4.470 -0.088 0.000 0.222 177 S C 2.031 176.645 174.600 0.024 0.000 1.035 177 S CA 1.380 59.598 58.200 0.030 0.000 1.025 177 S CB -0.217 62.990 63.200 0.012 0.000 0.902 177 S HN 0.177 nan 8.310 nan 0.000 0.440 178 V N 2.138 122.050 119.914 -0.003 0.000 2.287 178 V HA -0.255 3.812 4.120 -0.088 0.000 0.248 178 V C 2.238 178.333 176.094 0.002 0.000 1.053 178 V CA 1.957 64.258 62.300 0.001 0.000 1.027 178 V CB -0.698 31.121 31.823 -0.007 0.000 0.646 178 V HN 0.474 nan 8.190 nan 0.000 0.447 179 M N -0.861 118.707 119.600 -0.054 0.000 2.149 179 M HA -0.212 4.215 4.480 -0.088 0.000 0.261 179 M C 2.286 178.645 176.300 0.099 0.000 1.064 179 M CA 1.824 57.055 55.300 -0.116 0.000 1.102 179 M CB -0.485 31.862 32.600 -0.422 0.000 1.369 179 M HN 0.194 nan 8.290 nan 0.000 0.408 180 K N -0.056 120.449 120.400 0.174 0.000 2.097 180 K HA -0.207 4.060 4.320 -0.088 0.000 0.205 180 K C 2.069 178.692 176.600 0.038 0.000 1.050 180 K CA 1.312 57.664 56.287 0.107 0.000 0.938 180 K CB -0.164 32.383 32.500 0.078 0.000 0.718 180 K HN 0.404 nan 8.250 nan 0.000 0.442 181 Q N 0.610 120.433 119.800 0.038 0.000 2.224 181 Q HA -0.145 4.142 4.340 -0.088 0.000 0.203 181 Q C 1.985 178.006 176.000 0.035 0.000 0.970 181 Q CA 0.733 56.553 55.803 0.027 0.000 0.865 181 Q CB 0.142 28.895 28.738 0.025 0.000 0.922 181 Q HN 0.126 nan 8.270 nan 0.000 0.445 182 L N 0.275 121.527 121.223 0.048 0.000 2.044 182 L HA -0.031 4.256 4.340 -0.088 0.000 0.205 182 L C 2.224 179.130 176.870 0.060 0.000 1.075 182 L CA 2.099 56.979 54.840 0.067 0.000 0.747 182 L CB -0.910 41.210 42.059 0.102 0.000 0.903 182 L HN 0.232 nan 8.230 nan 0.000 0.435 183 A N -0.658 122.192 122.820 0.050 0.000 1.933 183 A HA -0.200 4.068 4.320 -0.088 0.000 0.218 183 A C 2.048 179.637 177.584 0.009 0.000 1.175 183 A CA 1.750 53.805 52.037 0.029 0.000 0.628 183 A CB -0.691 18.305 19.000 -0.006 0.000 0.814 183 A HN 0.572 nan 8.150 nan 0.000 0.444 184 N N 0.220 118.921 118.700 0.002 0.000 2.188 184 N HA -0.119 4.569 4.740 -0.088 0.000 0.184 184 N C 1.274 176.790 175.510 0.009 0.000 1.018 184 N CA 1.359 54.407 53.050 -0.003 0.000 0.858 184 N CB -0.372 38.112 38.487 -0.005 0.000 0.989 184 N HN 0.665 nan 8.380 nan 0.000 0.426 185 E N -0.395 119.817 120.200 0.020 0.000 2.511 185 E HA 0.111 4.408 4.350 -0.088 0.000 0.196 185 E C 0.739 177.355 176.600 0.027 0.000 1.066 185 E CA 0.242 56.656 56.400 0.024 0.000 0.871 185 E CB 0.053 29.771 29.700 0.030 0.000 0.863 185 E HN 0.434 nan 8.360 nan 0.000 0.520 186 G N 1.505 110.321 108.800 0.027 0.000 2.176 186 G HA2 -0.299 3.608 3.960 -0.088 0.000 0.232 186 G HA3 -0.299 3.608 3.960 -0.088 0.000 0.232 186 G C 0.237 175.160 174.900 0.038 0.000 0.986 186 G CA 0.153 45.270 45.100 0.028 0.000 0.643 186 G HN 0.200 nan 8.290 nan 0.000 0.522 187 M N 2.882 122.512 119.600 0.051 0.000 2.248 187 M HA 0.517 4.944 4.480 -0.088 0.000 0.345 187 M C 0.757 177.098 176.300 0.070 0.000 1.243 187 M CA 0.446 55.784 55.300 0.064 0.000 1.090 187 M CB 0.313 32.968 32.600 0.090 0.000 1.683 187 M HN 0.121 nan 8.290 nan 0.000 0.450 188 T N 8.085 122.675 114.554 0.060 0.000 2.799 188 T HA 0.450 4.747 4.350 -0.088 0.000 0.296 188 T C -0.200 174.552 174.700 0.087 0.000 0.947 188 T CA 0.091 62.226 62.100 0.060 0.000 1.141 188 T CB -0.279 68.613 68.868 0.040 0.000 0.891 188 T HN 0.668 nan 8.240 nan 0.000 0.533 189 M N 2.821 122.488 119.600 0.111 0.000 2.518 189 M HA 0.599 5.026 4.480 -0.088 0.000 0.300 189 M C -1.115 175.280 176.300 0.157 0.000 1.175 189 M CA -1.050 54.355 55.300 0.176 0.000 0.890 189 M CB 2.675 35.419 32.600 0.240 0.000 1.710 189 M HN 0.183 nan 8.290 nan 0.000 0.453 190 V N 2.557 122.579 119.914 0.180 0.000 2.483 190 V HA 0.623 4.690 4.120 -0.088 0.000 0.297 190 V C -1.014 175.211 176.094 0.217 0.000 1.027 190 V CA -0.710 61.681 62.300 0.150 0.000 0.855 190 V CB 2.101 33.967 31.823 0.072 0.000 0.995 190 V HN 0.654 nan 8.190 nan 0.000 0.424 191 V N 5.441 125.475 119.914 0.200 0.000 2.482 191 V HA 0.436 4.503 4.120 -0.088 0.000 0.295 191 V C -0.285 175.890 176.094 0.135 0.000 1.026 191 V CA -0.673 61.734 62.300 0.179 0.000 0.856 191 V CB 2.035 33.934 31.823 0.127 0.000 1.001 191 V HN 0.578 nan 8.190 nan 0.000 0.424 192 V N 4.362 124.339 119.914 0.104 0.000 2.406 192 V HA 0.752 4.819 4.120 -0.088 0.000 0.272 192 V C 0.298 176.421 176.094 0.048 0.000 1.043 192 V CA 0.328 62.682 62.300 0.090 0.000 0.915 192 V CB 1.394 33.264 31.823 0.079 0.000 0.988 192 V HN 1.028 nan 8.190 nan 0.000 0.466 193 T N 2.367 116.962 114.554 0.069 0.000 2.733 193 T HA 0.355 4.652 4.350 -0.088 0.000 0.312 193 T C -0.099 174.670 174.700 0.114 0.000 1.590 193 T CA -0.312 61.781 62.100 -0.013 0.000 1.005 193 T CB 1.452 70.273 68.868 -0.078 0.000 1.528 193 T HN 0.898 nan 8.240 nan 0.000 0.496 194 H N 0.243 119.393 119.070 0.133 0.000 2.923 194 H HA 0.411 4.914 4.556 -0.087 0.000 0.268 194 H C -0.498 174.894 175.328 0.107 0.000 1.148 194 H CA -0.491 55.653 56.048 0.159 0.000 1.146 194 H CB 0.533 30.384 29.762 0.149 0.000 1.607 194 H HN 0.289 nan 8.280 nan 0.000 0.566 195 E N 2.222 122.495 120.200 0.122 0.000 1.856 195 E HA 0.073 4.370 4.350 -0.088 0.000 0.263 195 E C 0.933 177.641 176.600 0.181 0.000 1.137 195 E CA -0.299 56.182 56.400 0.136 0.000 1.007 195 E CB 0.733 30.451 29.700 0.030 0.000 1.117 195 E HN 0.414 nan 8.360 nan 0.000 0.438 196 M N 0.060 119.725 119.600 0.108 0.000 2.279 196 M HA -0.073 4.354 4.480 -0.088 0.000 0.264 196 M C 1.920 178.243 176.300 0.038 0.000 1.062 196 M CA 0.984 56.272 55.300 -0.019 0.000 1.099 196 M CB -1.378 30.997 32.600 -0.375 0.000 1.394 196 M HN 0.381 nan 8.290 nan 0.000 0.426 197 G N -0.272 108.566 108.800 0.062 0.000 2.446 197 G HA2 -0.265 3.643 3.960 -0.088 0.000 0.217 197 G HA3 -0.265 3.643 3.960 -0.088 0.000 0.217 197 G C 1.520 176.492 174.900 0.119 0.000 1.168 197 G CA 0.630 45.771 45.100 0.069 0.000 0.771 197 G HN 0.446 nan 8.290 nan 0.000 0.551 198 F N 2.457 122.424 119.950 0.028 0.000 2.126 198 F HA 0.028 4.502 4.527 -0.088 0.000 0.299 198 F C 2.774 178.613 175.800 0.065 0.000 1.096 198 F CA 1.497 59.510 58.000 0.021 0.000 1.255 198 F CB -0.251 38.742 39.000 -0.012 0.000 0.997 198 F HN 0.237 nan 8.300 nan 0.000 0.479 199 A N 1.091 124.069 122.820 0.263 0.000 1.865 199 A HA -0.220 4.048 4.320 -0.088 0.000 0.217 199 A C 2.314 179.985 177.584 0.146 0.000 1.191 199 A CA 1.961 54.144 52.037 0.243 0.000 0.623 199 A CB -0.828 18.497 19.000 0.541 0.000 0.826 199 A HN 0.501 nan 8.150 nan 0.000 0.444 200 R N -0.731 119.925 120.500 0.259 0.000 2.096 200 R HA -0.114 4.173 4.340 -0.088 0.000 0.235 200 R C 2.171 178.483 176.300 0.020 0.000 1.127 200 R CA 1.409 57.625 56.100 0.193 0.000 0.968 200 R CB -0.262 30.156 30.300 0.196 0.000 0.861 200 R HN 0.693 nan 8.270 nan 0.000 0.440 201 E N 0.243 120.405 120.200 -0.063 0.000 2.170 201 E HA -0.067 4.230 4.350 -0.088 0.000 0.191 201 E C 1.412 177.879 176.600 -0.222 0.000 0.981 201 E CA 0.865 57.189 56.400 -0.127 0.000 0.830 201 E CB 0.543 30.171 29.700 -0.121 0.000 0.775 201 E HN 0.146 nan 8.360 nan 0.000 0.470 202 V N -0.609 119.063 119.914 -0.402 0.000 3.219 202 V HA 0.199 4.266 4.120 -0.088 0.000 0.240 202 V C 1.255 177.177 176.094 -0.286 0.000 1.222 202 V CA 0.438 62.463 62.300 -0.459 0.000 1.181 202 V CB 0.350 31.575 31.823 -0.996 0.000 0.941 202 V HN 0.151 nan 8.190 nan 0.000 0.471 203 G N 0.321 108.976 108.800 -0.243 0.000 2.491 203 G HA2 0.173 4.080 3.960 -0.088 0.000 0.238 203 G HA3 0.173 4.080 3.960 -0.088 0.000 0.238 203 G C 0.143 175.008 174.900 -0.058 0.000 1.277 203 G CA 0.029 45.076 45.100 -0.089 0.000 0.851 203 G HN 0.239 nan 8.290 nan 0.000 0.573 204 D N 0.662 121.045 120.400 -0.029 0.000 2.277 204 D HA 0.063 4.650 4.640 -0.088 0.000 0.209 204 D C 1.015 177.301 176.300 -0.024 0.000 0.970 204 D CA 0.879 54.865 54.000 -0.023 0.000 0.874 204 D CB 0.560 41.356 40.800 -0.006 0.000 0.982 204 D HN 0.362 nan 8.370 nan 0.000 0.504 205 R N -0.271 120.219 120.500 -0.016 0.000 2.626 205 R HA 0.516 4.803 4.340 -0.088 0.000 0.274 205 R C -1.345 174.942 176.300 -0.022 0.000 1.031 205 R CA -0.567 55.518 56.100 -0.025 0.000 0.898 205 R CB 2.978 33.277 30.300 -0.001 0.000 1.222 205 R HN -0.243 nan 8.270 nan 0.000 0.455 206 V N 4.059 123.935 119.914 -0.063 0.000 2.459 206 V HA 0.479 4.547 4.120 -0.088 0.000 0.295 206 V C -0.472 175.618 176.094 -0.007 0.000 1.029 206 V CA -0.754 61.519 62.300 -0.045 0.000 0.874 206 V CB 1.755 33.461 31.823 -0.194 0.000 0.985 206 V HN 0.499 nan 8.190 nan 0.000 0.438 207 L N 5.132 126.376 121.223 0.034 0.000 2.305 207 L HA 0.518 4.806 4.340 -0.088 0.000 0.284 207 L C -0.817 176.087 176.870 0.056 0.000 1.013 207 L CA -0.366 54.485 54.840 0.018 0.000 0.819 207 L CB 1.453 43.493 42.059 -0.031 0.000 1.227 207 L HN 0.587 nan 8.230 nan 0.000 0.417 208 F N 5.048 124.952 119.950 -0.075 0.000 2.391 208 F HA 0.530 5.004 4.527 -0.088 0.000 0.359 208 F C -0.211 175.503 175.800 -0.144 0.000 1.122 208 F CA -0.527 57.414 58.000 -0.098 0.000 1.120 208 F CB 0.834 39.797 39.000 -0.062 0.000 1.142 208 F HN 0.382 nan 8.300 nan 0.000 0.483 209 M N 4.930 124.027 119.600 -0.838 0.000 2.423 209 M HA 0.342 4.769 4.480 -0.088 0.000 0.335 209 M C -1.416 174.264 176.300 -1.033 0.000 1.177 209 M CA -0.575 54.279 55.300 -0.744 0.000 1.038 209 M CB 1.789 34.127 32.600 -0.436 0.000 1.641 209 M HN 0.595 nan 8.290 nan 0.000 0.455 210 D N 0.224 120.239 120.400 -0.641 0.000 2.812 210 D HA 0.330 4.918 4.640 -0.088 0.000 0.210 210 D C 0.254 176.445 176.300 -0.182 0.000 1.260 210 D CA 0.776 54.508 54.000 -0.447 0.000 0.817 210 D CB 1.264 41.780 40.800 -0.473 0.000 1.694 210 D HN 0.812 nan 8.370 nan 0.000 0.530 211 G N 1.938 110.661 108.800 -0.128 0.000 2.203 211 G HA2 0.047 3.954 3.960 -0.088 0.000 0.263 211 G HA3 0.047 3.954 3.960 -0.088 0.000 0.263 211 G C 1.150 175.907 174.900 -0.238 0.000 1.012 211 G CA 1.228 46.276 45.100 -0.087 0.000 0.749 211 G HN 1.765 nan 8.290 nan 0.000 0.512 212 G N -2.927 105.711 108.800 -0.269 0.000 2.176 212 G HA2 -0.199 3.708 3.960 -0.088 0.000 0.253 212 G HA3 -0.199 3.708 3.960 -0.088 0.000 0.253 212 G C 0.201 174.815 174.900 -0.478 0.000 0.979 212 G CA 0.842 45.719 45.100 -0.372 0.000 0.641 212 G HN 1.345 nan 8.290 nan 0.000 0.530 213 Y N -0.510 119.671 120.300 -0.198 0.000 2.549 213 Y HA 0.716 5.214 4.550 -0.088 0.000 0.339 213 Y C 0.847 176.580 175.900 -0.278 0.000 1.053 213 Y CA -1.406 56.569 58.100 -0.209 0.000 1.105 213 Y CB 1.241 39.601 38.460 -0.167 0.000 1.258 213 Y HN 0.048 nan 8.280 nan 0.000 0.478 214 I N 3.490 124.012 120.570 -0.080 0.000 2.291 214 I HA 0.061 4.178 4.170 -0.088 0.000 0.292 214 I C 0.334 176.377 176.117 -0.122 0.000 1.064 214 I CA -0.080 61.115 61.300 -0.175 0.000 1.269 214 I CB 0.718 38.604 38.000 -0.189 0.000 1.418 214 I HN 0.676 nan 8.210 nan 0.000 0.485 215 I N 4.211 124.684 120.570 -0.163 0.000 2.333 215 I HA 0.031 4.148 4.170 -0.088 0.000 0.246 215 I C 1.004 177.080 176.117 -0.068 0.000 1.106 215 I CA 1.303 62.502 61.300 -0.169 0.000 1.411 215 I CB -0.482 37.413 38.000 -0.174 0.000 1.082 215 I HN 0.640 nan 8.210 nan 0.000 0.420 216 E N 0.404 120.646 120.200 0.070 0.000 2.392 216 E HA 0.383 4.680 4.350 -0.088 0.000 0.279 216 E C -1.416 175.229 176.600 0.074 0.000 0.964 216 E CA -0.512 55.940 56.400 0.087 0.000 0.777 216 E CB 2.180 31.959 29.700 0.133 0.000 1.249 216 E HN 0.221 nan 8.360 nan 0.000 0.449 217 E N 1.083 121.304 120.200 0.035 0.000 2.429 217 E HA 0.826 5.123 4.350 -0.088 0.000 0.276 217 E C -0.431 176.164 176.600 -0.009 0.000 0.953 217 E CA -1.412 54.994 56.400 0.010 0.000 0.787 217 E CB 2.432 32.133 29.700 0.002 0.000 1.307 217 E HN 0.668 nan 8.360 nan 0.000 0.458 218 G N 0.541 109.318 108.800 -0.037 0.000 2.316 218 G HA2 0.171 4.078 3.960 -0.088 0.000 0.296 218 G HA3 0.171 4.078 3.960 -0.088 0.000 0.296 218 G C -1.415 173.433 174.900 -0.086 0.000 1.399 218 G CA -1.110 43.960 45.100 -0.051 0.000 0.833 218 G HN 0.293 nan 8.290 nan 0.000 0.565 219 K N 0.787 121.142 120.400 -0.075 0.000 2.380 219 K HA 0.171 4.439 4.320 -0.088 0.000 0.267 219 K C -1.584 174.917 176.600 -0.166 0.000 0.990 219 K CA -0.947 55.288 56.287 -0.086 0.000 0.946 219 K CB 1.222 33.691 32.500 -0.052 0.000 0.937 219 K HN 0.068 nan 8.250 nan 0.000 0.491 220 P HA -0.262 nan 4.420 nan 0.000 0.216 220 P C 1.168 178.306 177.300 -0.270 0.000 1.157 220 P CA 1.406 64.289 63.100 -0.361 0.000 0.880 220 P CB 0.174 31.817 31.700 -0.094 0.000 0.791 221 E N -0.447 119.728 120.200 -0.041 0.000 2.038 221 E HA -0.234 4.063 4.350 -0.088 0.000 0.195 221 E C 1.569 178.184 176.600 0.024 0.000 1.000 221 E CA 1.495 57.927 56.400 0.054 0.000 0.803 221 E CB -0.440 29.285 29.700 0.042 0.000 0.750 221 E HN 0.154 nan 8.360 nan 0.000 0.448 222 D N 0.793 121.176 120.400 -0.029 0.000 2.104 222 D HA -0.194 4.393 4.640 -0.088 0.000 0.194 222 D C 2.160 178.441 176.300 -0.032 0.000 0.994 222 D CA 0.873 54.861 54.000 -0.021 0.000 0.830 222 D CB -0.373 40.410 40.800 -0.029 0.000 0.959 222 D HN 0.251 nan 8.370 nan 0.000 0.452 223 L N -0.252 120.897 121.223 -0.123 0.000 2.093 223 L HA -0.160 4.128 4.340 -0.088 0.000 0.208 223 L C 2.166 179.029 176.870 -0.012 0.000 1.085 223 L CA 1.023 55.785 54.840 -0.129 0.000 0.755 223 L CB -0.066 41.841 42.059 -0.252 0.000 0.904 223 L HN -0.134 nan 8.230 nan 0.000 0.435 224 F N -0.008 119.971 119.950 0.048 0.000 2.149 224 F HA -0.113 4.360 4.527 -0.089 0.000 0.294 224 F C 2.273 178.105 175.800 0.054 0.000 1.095 224 F CA 0.846 58.881 58.000 0.058 0.000 1.276 224 F CB -0.799 38.249 39.000 0.079 0.000 1.023 224 F HN 0.137 nan 8.300 nan 0.000 0.480 225 D N -0.210 120.336 120.400 0.244 0.000 2.289 225 D HA -0.000 4.587 4.640 -0.088 0.000 0.207 225 D C 0.761 177.118 176.300 0.095 0.000 0.966 225 D CA 0.590 54.681 54.000 0.151 0.000 0.868 225 D CB 0.010 40.880 40.800 0.117 0.000 0.943 225 D HN 0.330 nan 8.370 nan 0.000 0.514 226 R N 0.303 120.847 120.500 0.074 0.000 2.684 226 R HA 0.263 4.550 4.340 -0.088 0.000 0.252 226 R C -3.037 173.282 176.300 0.032 0.000 1.628 226 R CA -1.178 54.949 56.100 0.045 0.000 1.622 226 R CB 0.447 30.767 30.300 0.032 0.000 1.418 226 R HN -0.160 nan 8.270 nan 0.000 0.697 227 P HA -0.023 nan 4.420 nan 0.000 0.263 227 P C -0.098 177.214 177.300 0.021 0.000 1.195 227 P CA 0.156 63.267 63.100 0.018 0.000 0.762 227 P CB 1.276 32.978 31.700 0.002 0.000 0.799 228 Q N 1.206 121.026 119.800 0.034 0.000 2.212 228 Q HA -0.051 4.236 4.340 -0.088 0.000 0.199 228 Q C 0.655 176.683 176.000 0.046 0.000 0.950 228 Q CA 1.126 56.950 55.803 0.036 0.000 0.863 228 Q CB -0.318 28.445 28.738 0.041 0.000 0.944 228 Q HN 0.690 nan 8.270 nan 0.000 0.465 229 H N 0.981 120.048 119.070 -0.005 0.000 2.473 229 H HA 0.079 4.582 4.556 -0.087 0.000 0.327 229 H C 1.012 176.337 175.328 -0.005 0.000 1.105 229 H CA -0.213 55.840 56.048 0.008 0.000 1.280 229 H CB 1.055 30.844 29.762 0.046 0.000 1.450 229 H HN -0.140 nan 8.280 nan 0.000 0.492 230 E N 3.771 123.894 120.200 -0.129 0.000 2.085 230 E HA -0.193 4.104 4.350 -0.088 0.000 0.194 230 E C 1.834 178.528 176.600 0.157 0.000 0.994 230 E CA 1.093 57.493 56.400 0.000 0.000 0.801 230 E CB 0.070 29.725 29.700 -0.076 0.000 0.743 230 E HN 0.676 nan 8.360 nan 0.000 0.453 231 R N -0.073 120.686 120.500 0.431 0.000 2.092 231 R HA -0.050 4.237 4.340 -0.088 0.000 0.231 231 R C 2.371 178.739 176.300 0.115 0.000 1.119 231 R CA 1.477 57.784 56.100 0.345 0.000 0.970 231 R CB -0.477 30.088 30.300 0.441 0.000 0.864 231 R HN 0.161 nan 8.270 nan 0.000 0.440 232 T N 1.377 115.875 114.554 -0.092 0.000 2.746 232 T HA -0.125 4.172 4.350 -0.088 0.000 0.267 232 T C 1.705 176.235 174.700 -0.284 0.000 1.039 232 T CA 1.304 62.988 62.100 -0.693 0.000 1.142 232 T CB -0.045 68.583 68.868 -0.400 0.000 0.866 232 T HN 0.293 nan 8.240 nan 0.000 0.444 233 K N 1.384 121.731 120.400 -0.087 0.000 2.026 233 K HA 0.014 4.281 4.320 -0.088 0.000 0.208 233 K C 2.761 179.338 176.600 -0.039 0.000 1.048 233 K CA 1.265 57.524 56.287 -0.048 0.000 0.929 233 K CB -0.409 32.080 32.500 -0.019 0.000 0.713 233 K HN 0.289 nan 8.250 nan 0.000 0.439 234 A N 1.130 123.957 122.820 0.012 0.000 1.908 234 A HA -0.206 4.061 4.320 -0.088 0.000 0.218 234 A C 2.047 179.663 177.584 0.054 0.000 1.181 234 A CA 1.467 53.527 52.037 0.039 0.000 0.627 234 A CB -0.742 18.315 19.000 0.095 0.000 0.818 234 A HN 0.421 nan 8.150 nan 0.000 0.445 235 F N -0.461 119.457 119.950 -0.054 0.000 2.163 235 F HA -0.041 4.433 4.527 -0.088 0.000 0.297 235 F C 1.708 177.464 175.800 -0.074 0.000 1.094 235 F CA 1.302 59.294 58.000 -0.012 0.000 1.290 235 F CB -0.068 38.985 39.000 0.089 0.000 1.017 235 F HN 0.142 nan 8.300 nan 0.000 0.483 236 L N 0.157 121.256 121.223 -0.207 0.000 2.376 236 L HA -0.080 4.207 4.340 -0.088 0.000 0.219 236 L C 2.369 179.020 176.870 -0.366 0.000 1.133 236 L CA 1.239 55.901 54.840 -0.296 0.000 0.816 236 L CB -1.069 40.939 42.059 -0.086 0.000 0.933 236 L HN 0.087 nan 8.230 nan 0.000 0.449 237 S N -0.658 114.875 115.700 -0.279 0.000 2.423 237 S HA -0.139 4.278 4.470 -0.088 0.000 0.231 237 S C 1.652 176.038 174.600 -0.357 0.000 1.014 237 S CA 1.011 59.044 58.200 -0.278 0.000 0.965 237 S CB -0.117 62.989 63.200 -0.158 0.000 0.785 237 S HN 0.477 nan 8.310 nan 0.000 0.495 238 K N 1.361 121.538 120.400 -0.372 0.000 2.444 238 K HA 0.117 4.384 4.320 -0.088 0.000 0.193 238 K C 0.180 176.532 176.600 -0.413 0.000 1.024 238 K CA 0.058 56.138 56.287 -0.345 0.000 1.077 238 K CB 0.251 32.585 32.500 -0.276 0.000 0.833 238 K HN 0.329 nan 8.250 nan 0.000 0.517 239 V N -0.087 119.499 119.914 -0.546 0.000 2.427 239 V HA 0.547 4.614 4.120 -0.088 0.000 0.286 239 V C -0.219 175.530 176.094 -0.575 0.000 1.034 239 V CA -1.120 60.902 62.300 -0.462 0.000 0.893 239 V CB -0.435 31.145 31.823 -0.404 0.000 0.982 239 V HN 0.410 nan 8.190 nan 0.000 0.452 240 F N 0.000 119.871 119.950 -0.132 0.000 2.286 240 F HA 0.000 4.474 4.527 -0.088 0.000 0.279 240 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 240 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574