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 2rbe_1_B DATA FIRST_RESID 27 DATA SEQUENCE FRPEMLQGKK VIVTGASKGI GREMAYHLAK MGAHVVVTAR SKETLQKVVS DATA SEQUENCE HCLELGAASA HYIAGTMEDM TFAEQFVAQA GKLMGGLDML ILNHITNTSL DATA SEQUENCE NLFHDDIHHV RKSMEVNFLS YVVLTVAALP MLKQSNGSIV VVSSLAGKVA DATA SEQUENCE YPMVAAYSAS KFALDGFFSS IRKEYSVSRV NVSITLCVLG LIDTETAMKA DATA SEQUENCE VSGIVHMQAA PKEECALEII KGGALRQEEV YYDSSLWTTL LIRNPSRKIL DATA SEQUENCE EFLYS 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.797 175.800 -0.005 0.000 0.967 27 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 27 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 28 R N 5.727 125.634 120.500 -0.988 0.000 2.515 28 R HA 0.425 4.765 4.340 0.000 0.000 0.291 28 R C -2.453 173.247 176.300 -1.000 0.000 1.046 28 R CA -1.753 53.901 56.100 -0.742 0.000 0.914 28 R CB 1.814 31.911 30.300 -0.338 0.000 1.191 28 R HN 0.266 nan 8.270 nan 0.000 0.435 29 P HA -0.258 nan 4.420 nan 0.000 0.220 29 P C 0.696 177.858 177.300 -0.230 0.000 1.144 29 P CA 1.067 63.945 63.100 -0.370 0.000 0.800 29 P CB 0.369 32.004 31.700 -0.110 0.000 0.772 30 E N -0.536 119.527 120.200 -0.227 0.000 2.265 30 E HA -0.174 4.176 4.350 0.000 0.000 0.196 30 E C 1.658 178.186 176.600 -0.121 0.000 0.996 30 E CA 0.822 57.141 56.400 -0.137 0.000 0.832 30 E CB -0.431 29.198 29.700 -0.117 0.000 0.756 30 E HN 0.213 nan 8.360 nan 0.000 0.491 31 M N 0.003 119.494 119.600 -0.180 0.000 2.202 31 M HA -0.154 4.326 4.480 0.000 0.000 0.262 31 M C 1.469 177.752 176.300 -0.029 0.000 1.063 31 M CA 0.947 56.186 55.300 -0.102 0.000 1.097 31 M CB 0.111 32.639 32.600 -0.119 0.000 1.382 31 M HN 0.193 nan 8.290 nan 0.000 0.413 32 L N -0.803 120.410 121.223 -0.018 0.000 2.616 32 L HA 0.071 4.411 4.340 0.000 0.000 0.229 32 L C 2.021 178.894 176.870 0.004 0.000 1.110 32 L CA 0.655 55.511 54.840 0.026 0.000 0.884 32 L CB -1.089 41.014 42.059 0.073 0.000 1.115 32 L HN 0.412 nan 8.230 nan 0.000 0.481 33 Q N 1.258 121.044 119.800 -0.023 0.000 2.293 33 Q HA -0.247 4.093 4.340 0.000 0.000 0.218 33 Q C 1.095 177.070 176.000 -0.041 0.000 1.015 33 Q CA 2.115 57.898 55.803 -0.033 0.000 0.941 33 Q CB 0.028 28.743 28.738 -0.038 0.000 0.979 33 Q HN 0.527 nan 8.270 nan 0.000 0.416 34 G N -0.818 107.971 108.800 -0.018 0.000 5.253 34 G HA2 0.132 4.092 3.960 0.000 0.000 0.238 34 G HA3 0.132 4.092 3.960 0.000 0.000 0.238 34 G C -0.833 174.120 174.900 0.089 0.000 0.867 34 G CA -0.585 44.505 45.100 -0.017 0.000 0.717 34 G HN -0.110 nan 8.290 nan 0.000 0.405 35 K N 1.240 121.682 120.400 0.070 0.000 2.154 35 K HA 0.359 4.679 4.320 0.000 0.000 0.264 35 K C -0.033 176.655 176.600 0.146 0.000 1.008 35 K CA -0.346 55.999 56.287 0.097 0.000 0.937 35 K CB 1.264 33.802 32.500 0.063 0.000 1.002 35 K HN 0.027 nan 8.250 nan 0.000 0.469 36 K N 2.023 122.496 120.400 0.121 0.000 2.267 36 K HA 0.294 4.614 4.320 0.000 0.000 0.282 36 K C -0.308 176.336 176.600 0.073 0.000 1.078 36 K CA -0.549 55.803 56.287 0.108 0.000 0.903 36 K CB 0.672 33.189 32.500 0.029 0.000 1.111 36 K HN 0.195 nan 8.250 nan 0.000 0.475 37 V N 4.670 124.637 119.914 0.089 0.000 2.656 37 V HA 0.469 4.589 4.120 0.000 0.000 0.307 37 V C 0.134 176.273 176.094 0.075 0.000 1.051 37 V CA -0.932 61.409 62.300 0.069 0.000 0.893 37 V CB 2.110 33.975 31.823 0.072 0.000 0.999 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 I N 3.963 124.571 120.570 0.064 0.000 2.377 38 I HA 0.543 4.713 4.170 0.000 0.000 0.293 38 I C -0.868 175.316 176.117 0.112 0.000 0.987 38 I CA -0.707 60.657 61.300 0.107 0.000 1.185 38 I CB 2.021 40.074 38.000 0.089 0.000 1.341 38 I HN 0.309 nan 8.210 nan 0.000 0.455 39 V N 4.818 124.816 119.914 0.140 0.000 2.443 39 V HA 0.304 4.424 4.120 0.000 0.000 0.293 39 V C 0.224 176.375 176.094 0.096 0.000 1.021 39 V CA -0.637 61.715 62.300 0.087 0.000 0.848 39 V CB 1.757 33.612 31.823 0.054 0.000 0.998 39 V HN 0.855 nan 8.190 nan 0.000 0.424 40 T N 0.660 115.261 114.554 0.078 0.000 2.902 40 T HA 0.595 4.945 4.350 0.000 0.000 0.280 40 T C 1.016 175.769 174.700 0.089 0.000 0.992 40 T CA 0.251 62.395 62.100 0.073 0.000 1.015 40 T CB 1.500 70.481 68.868 0.187 0.000 1.044 40 T HN 1.976 nan 8.240 nan 0.000 0.520 41 G N 0.260 109.110 108.800 0.083 0.000 2.366 41 G HA2 0.013 3.973 3.960 0.000 0.000 0.299 41 G HA3 0.013 3.973 3.960 0.000 0.000 0.299 41 G C 0.521 175.440 174.900 0.031 0.000 1.020 41 G CA 0.054 45.210 45.100 0.093 0.000 1.026 41 G HN 1.565 nan 8.290 nan 0.000 0.512 42 A N -0.239 122.583 122.820 0.002 0.000 2.545 42 A HA 0.633 4.953 4.320 0.000 0.000 0.277 42 A C 1.982 179.529 177.584 -0.061 0.000 1.301 42 A CA 1.226 53.243 52.037 -0.035 0.000 0.935 42 A CB -0.060 18.926 19.000 -0.023 0.000 1.093 42 A HN 1.468 nan 8.150 nan 0.000 0.519 43 S N 0.209 115.883 115.700 -0.043 0.000 2.528 43 S HA 0.165 4.635 4.470 0.000 0.000 0.219 43 S C 0.651 175.221 174.600 -0.051 0.000 0.985 43 S CA 0.488 58.658 58.200 -0.050 0.000 0.914 43 S CB -0.309 62.865 63.200 -0.045 0.000 0.776 43 S HN 0.745 nan 8.310 nan 0.000 0.526 44 K N -1.652 118.717 120.400 -0.051 0.000 2.670 44 K HA 0.562 4.882 4.320 0.000 0.000 0.289 44 K C 0.440 177.016 176.600 -0.039 0.000 1.045 44 K CA -0.686 55.575 56.287 -0.043 0.000 0.834 44 K CB -0.008 32.481 32.500 -0.019 0.000 1.531 44 K HN 0.442 nan 8.250 nan 0.000 0.376 45 G N 0.604 109.389 108.800 -0.025 0.000 2.564 45 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 45 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 45 G C 0.720 175.603 174.900 -0.028 0.000 1.242 45 G CA 0.183 45.275 45.100 -0.014 0.000 0.951 45 G HN 0.534 nan 8.290 nan 0.000 0.564 46 I N 1.833 122.395 120.570 -0.014 0.000 2.226 46 I HA -0.120 4.050 4.170 0.000 0.000 0.245 46 I C 3.141 179.234 176.117 -0.040 0.000 1.100 46 I CA 2.525 63.812 61.300 -0.021 0.000 1.374 46 I CB -2.025 35.968 38.000 -0.011 0.000 1.057 46 I HN 0.740 nan 8.210 nan 0.000 0.413 47 G N 0.595 109.374 108.800 -0.035 0.000 2.422 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 47 G C 1.922 176.755 174.900 -0.111 0.000 1.146 47 G CA 0.717 45.789 45.100 -0.045 0.000 0.769 47 G HN 0.315 nan 8.290 nan 0.000 0.547 48 R N 0.225 120.625 120.500 -0.166 0.000 2.081 48 R HA -0.069 4.271 4.340 0.000 0.000 0.235 48 R C 2.383 178.361 176.300 -0.537 0.000 1.131 48 R CA 1.439 57.322 56.100 -0.362 0.000 0.960 48 R CB -0.132 29.984 30.300 -0.306 0.000 0.856 48 R HN 0.223 nan 8.270 nan 0.000 0.436 49 E N 0.404 120.442 120.200 -0.270 0.000 2.106 49 E HA -0.197 4.153 4.350 0.000 0.000 0.192 49 E C 2.007 178.571 176.600 -0.060 0.000 0.984 49 E CA 1.247 57.553 56.400 -0.156 0.000 0.806 49 E CB -0.175 29.510 29.700 -0.025 0.000 0.750 49 E HN 0.488 nan 8.360 nan 0.000 0.458 50 M N 0.254 119.838 119.600 -0.026 0.000 2.132 50 M HA -0.094 4.386 4.480 0.000 0.000 0.263 50 M C 2.406 178.728 176.300 0.037 0.000 1.065 50 M CA 1.396 56.728 55.300 0.054 0.000 1.122 50 M CB -0.328 32.278 32.600 0.010 0.000 1.365 50 M HN 0.060 nan 8.290 nan 0.000 0.411 51 A N -0.058 122.724 122.820 -0.064 0.000 1.908 51 A HA -0.190 4.130 4.320 0.000 0.000 0.218 51 A C 1.821 179.450 177.584 0.075 0.000 1.181 51 A CA 1.544 53.564 52.037 -0.028 0.000 0.627 51 A CB -0.980 17.953 19.000 -0.111 0.000 0.818 51 A HN 0.433 nan 8.150 nan 0.000 0.445 52 Y N -0.375 119.897 120.300 -0.045 0.000 2.181 52 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 52 Y C 2.383 178.219 175.900 -0.108 0.000 1.146 52 Y CA 1.112 59.131 58.100 -0.135 0.000 1.164 52 Y CB -1.455 36.888 38.460 -0.195 0.000 0.982 52 Y HN 0.560 nan 8.280 nan 0.000 0.515 53 H N -0.665 118.482 119.070 0.128 0.000 2.319 53 H HA -0.143 4.413 4.556 0.000 0.000 0.299 53 H C 2.242 177.604 175.328 0.056 0.000 1.092 53 H CA 1.563 57.653 56.048 0.069 0.000 1.302 53 H CB -0.317 29.468 29.762 0.039 0.000 1.373 53 H HN 0.177 nan 8.280 nan 0.000 0.497 54 L N -0.159 121.173 121.223 0.181 0.000 2.083 54 L HA -0.197 4.143 4.340 0.000 0.000 0.209 54 L C 2.789 179.704 176.870 0.074 0.000 1.083 54 L CA 0.770 55.678 54.840 0.113 0.000 0.752 54 L CB -0.445 41.668 42.059 0.091 0.000 0.899 54 L HN 0.363 nan 8.230 nan 0.000 0.433 55 A N 0.062 122.924 122.820 0.070 0.000 1.877 55 A HA -0.255 4.065 4.320 0.000 0.000 0.216 55 A C 2.357 179.937 177.584 -0.007 0.000 1.186 55 A CA 1.834 53.883 52.037 0.019 0.000 0.620 55 A CB -0.448 18.557 19.000 0.008 0.000 0.822 55 A HN 0.297 nan 8.150 nan 0.000 0.443 56 K N -1.096 119.307 120.400 0.006 0.000 2.442 56 K HA 0.051 4.371 4.320 0.000 0.000 0.198 56 K C 1.399 178.014 176.600 0.025 0.000 1.042 56 K CA 0.926 57.215 56.287 0.003 0.000 0.958 56 K CB -0.177 32.334 32.500 0.019 0.000 0.766 56 K HN 0.539 nan 8.250 nan 0.000 0.474 57 M N -1.026 118.598 119.600 0.041 0.000 2.428 57 M HA 0.132 4.612 4.480 0.000 0.000 0.239 57 M C 0.688 176.985 176.300 -0.006 0.000 1.121 57 M CA 0.508 55.829 55.300 0.034 0.000 1.019 57 M CB 1.158 33.801 32.600 0.071 0.000 1.485 57 M HN 0.317 nan 8.290 nan 0.000 0.484 58 G N 1.304 110.088 108.800 -0.028 0.000 2.137 58 G HA2 -0.180 3.780 3.960 0.000 0.000 0.237 58 G HA3 -0.180 3.780 3.960 0.000 0.000 0.237 58 G C 0.056 174.883 174.900 -0.121 0.000 1.002 58 G CA 0.102 45.158 45.100 -0.074 0.000 0.702 58 G HN 0.647 nan 8.290 nan 0.000 0.515 59 A N -0.021 122.753 122.820 -0.077 0.000 2.271 59 A HA 0.729 5.049 4.320 0.000 0.000 0.288 59 A C 0.300 177.816 177.584 -0.113 0.000 1.094 59 A CA -0.528 51.464 52.037 -0.074 0.000 0.828 59 A CB 0.473 19.485 19.000 0.019 0.000 1.091 59 A HN 0.435 nan 8.150 nan 0.000 0.493 60 H N -0.230 118.864 119.070 0.040 0.000 2.580 60 H HA 0.467 5.023 4.556 -0.000 0.000 0.322 60 H C -0.827 174.537 175.328 0.061 0.000 1.082 60 H CA 0.075 56.154 56.048 0.051 0.000 1.383 60 H CB 1.464 31.256 29.762 0.049 0.000 1.450 60 H HN 0.353 nan 8.280 nan 0.000 0.505 61 V N 4.766 124.793 119.914 0.189 0.000 2.760 61 V HA 0.326 4.446 4.120 0.000 0.000 0.309 61 V C -1.088 175.112 176.094 0.177 0.000 1.077 61 V CA -0.606 61.785 62.300 0.152 0.000 0.910 61 V CB 2.185 34.076 31.823 0.114 0.000 1.008 61 V HN 0.464 nan 8.190 nan 0.000 0.424 62 V N 7.004 127.023 119.914 0.175 0.000 2.444 62 V HA 0.577 4.697 4.120 0.000 0.000 0.294 62 V C -0.192 176.057 176.094 0.260 0.000 1.022 62 V CA -0.445 61.987 62.300 0.222 0.000 0.850 62 V CB 1.855 33.771 31.823 0.155 0.000 0.992 62 V HN 0.877 nan 8.190 nan 0.000 0.426 63 V N 2.070 122.147 119.914 0.271 0.000 2.769 63 V HA 0.962 5.082 4.120 0.000 0.000 0.312 63 V C -0.248 175.986 176.094 0.234 0.000 1.058 63 V CA -0.289 62.142 62.300 0.219 0.000 0.952 63 V CB 1.871 33.778 31.823 0.141 0.000 1.019 63 V HN 0.829 nan 8.190 nan 0.000 0.445 64 T N 1.260 115.867 114.554 0.088 0.000 2.883 64 T HA 0.915 5.265 4.350 0.000 0.000 0.301 64 T C -0.585 174.070 174.700 -0.074 0.000 1.158 64 T CA 0.404 62.474 62.100 -0.050 0.000 1.007 64 T CB 1.659 70.210 68.868 -0.528 0.000 1.186 64 T HN 2.348 nan 8.240 nan 0.000 0.499 65 A N 2.106 124.876 122.820 -0.084 0.000 2.351 65 A HA 0.549 4.869 4.320 0.000 0.000 0.296 65 A C 0.146 177.664 177.584 -0.110 0.000 1.028 65 A CA -0.462 51.521 52.037 -0.090 0.000 0.575 65 A CB 0.159 19.130 19.000 -0.048 0.000 1.461 65 A HN 0.759 nan 8.150 nan 0.000 0.589 66 R N 0.098 120.534 120.500 -0.106 0.000 2.156 66 R HA 0.163 4.503 4.340 0.000 0.000 0.207 66 R C 0.816 177.068 176.300 -0.079 0.000 1.040 66 R CA 1.007 57.033 56.100 -0.122 0.000 1.013 66 R CB 0.118 30.352 30.300 -0.111 0.000 0.931 66 R HN 0.545 nan 8.270 nan 0.000 0.465 67 S N 1.630 117.291 115.700 -0.064 0.000 2.423 67 S HA 0.052 4.522 4.470 0.000 0.000 0.302 67 S C 1.002 175.550 174.600 -0.088 0.000 1.143 67 S CA -0.226 57.936 58.200 -0.063 0.000 1.080 67 S CB 0.559 63.724 63.200 -0.058 0.000 1.081 67 S HN 0.180 nan 8.310 nan 0.000 0.522 68 K N 3.726 124.086 120.400 -0.067 0.000 2.009 68 K HA -0.170 4.150 4.320 0.000 0.000 0.210 68 K C 1.506 177.975 176.600 -0.218 0.000 1.049 68 K CA 2.096 58.324 56.287 -0.100 0.000 0.929 68 K CB -0.120 32.398 32.500 0.031 0.000 0.714 68 K HN 0.629 nan 8.250 nan 0.000 0.440 69 E N -0.159 119.971 120.200 -0.117 0.000 2.097 69 E HA -0.181 4.169 4.350 0.000 0.000 0.196 69 E C 1.945 178.465 176.600 -0.134 0.000 1.000 69 E CA 2.188 58.524 56.400 -0.106 0.000 0.804 69 E CB -0.473 29.193 29.700 -0.057 0.000 0.740 69 E HN 0.335 nan 8.360 nan 0.000 0.454 70 T N 0.723 115.203 114.554 -0.122 0.000 2.812 70 T HA -0.006 4.344 4.350 0.000 0.000 0.264 70 T C 1.860 176.475 174.700 -0.142 0.000 1.042 70 T CA 0.688 62.727 62.100 -0.101 0.000 1.140 70 T CB -0.199 68.628 68.868 -0.068 0.000 0.870 70 T HN 0.047 nan 8.240 nan 0.000 0.445 71 L N 0.827 121.907 121.223 -0.239 0.000 2.131 71 L HA -0.136 4.204 4.340 0.000 0.000 0.210 71 L C 2.862 179.481 176.870 -0.418 0.000 1.092 71 L CA 1.236 55.896 54.840 -0.301 0.000 0.759 71 L CB -0.573 41.262 42.059 -0.373 0.000 0.903 71 L HN 0.327 nan 8.230 nan 0.000 0.435 72 Q N -0.070 119.399 119.800 -0.552 0.000 2.061 72 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 72 Q C 2.236 178.177 176.000 -0.097 0.000 0.984 72 Q CA 1.732 57.326 55.803 -0.348 0.000 0.846 72 Q CB -0.101 28.502 28.738 -0.225 0.000 0.902 72 Q HN 0.363 nan 8.270 nan 0.000 0.421 73 K N 0.441 120.798 120.400 -0.073 0.000 2.057 73 K HA -0.149 4.171 4.320 0.000 0.000 0.206 73 K C 2.102 178.758 176.600 0.093 0.000 1.050 73 K CA 1.394 57.685 56.287 0.006 0.000 0.935 73 K CB -0.029 32.470 32.500 -0.003 0.000 0.715 73 K HN 0.226 nan 8.250 nan 0.000 0.439 74 V N -1.710 118.266 119.914 0.102 0.000 2.343 74 V HA -0.175 3.945 4.120 0.000 0.000 0.247 74 V C 2.080 178.327 176.094 0.255 0.000 1.051 74 V CA 1.608 64.054 62.300 0.244 0.000 1.036 74 V CB -0.782 31.099 31.823 0.096 0.000 0.654 74 V HN 0.061 nan 8.190 nan 0.000 0.451 75 V N 0.720 120.722 119.914 0.146 0.000 2.332 75 V HA -0.256 3.864 4.120 0.000 0.000 0.248 75 V C 2.985 179.150 176.094 0.118 0.000 1.055 75 V CA 2.556 64.942 62.300 0.143 0.000 1.038 75 V CB -0.798 31.132 31.823 0.178 0.000 0.651 75 V HN 0.728 nan 8.190 nan 0.000 0.450 76 S N -1.138 114.626 115.700 0.108 0.000 2.365 76 S HA -0.324 4.146 4.470 0.000 0.000 0.225 76 S C 2.096 176.762 174.600 0.110 0.000 1.039 76 S CA 2.194 60.446 58.200 0.085 0.000 1.033 76 S CB -0.564 62.673 63.200 0.063 0.000 0.887 76 S HN 0.802 nan 8.310 nan 0.000 0.447 77 H N -0.809 118.263 119.070 0.003 0.000 2.387 77 H HA -0.092 4.464 4.556 0.000 0.000 0.299 77 H C 2.329 177.599 175.328 -0.096 0.000 1.090 77 H CA 1.511 57.497 56.048 -0.103 0.000 1.332 77 H CB -0.235 29.379 29.762 -0.246 0.000 1.386 77 H HN 0.515 nan 8.280 nan 0.000 0.516 78 C N 0.514 119.834 119.300 0.033 0.000 2.413 78 C HA -0.148 4.312 4.460 0.000 0.000 0.276 78 C C 2.789 177.752 174.990 -0.045 0.000 1.248 78 C CA 0.433 59.447 59.018 -0.006 0.000 1.742 78 C CB -1.001 26.805 27.740 0.109 0.000 2.017 78 C HN 0.497 nan 8.230 nan 0.000 0.481 79 L N 0.772 121.988 121.223 -0.011 0.000 2.046 79 L HA -0.103 4.237 4.340 0.000 0.000 0.208 79 L C 2.483 179.334 176.870 -0.033 0.000 1.077 79 L CA 1.732 56.560 54.840 -0.020 0.000 0.747 79 L CB -1.082 40.974 42.059 -0.005 0.000 0.896 79 L HN 0.421 nan 8.230 nan 0.000 0.432 80 E N -0.522 119.661 120.200 -0.027 0.000 2.110 80 E HA -0.214 4.136 4.350 0.000 0.000 0.193 80 E C 2.182 178.736 176.600 -0.077 0.000 0.988 80 E CA 0.982 57.368 56.400 -0.022 0.000 0.804 80 E CB -0.077 29.657 29.700 0.056 0.000 0.745 80 E HN 0.456 nan 8.360 nan 0.000 0.458 81 L N -0.957 120.161 121.223 -0.175 0.000 2.465 81 L HA 0.063 4.403 4.340 0.000 0.000 0.224 81 L C 1.405 178.213 176.870 -0.104 0.000 1.145 81 L CA 0.666 55.388 54.840 -0.196 0.000 0.834 81 L CB 0.126 41.983 42.059 -0.337 0.000 0.944 81 L HN 0.443 nan 8.230 nan 0.000 0.451 82 G N -0.421 108.333 108.800 -0.077 0.000 2.141 82 G HA2 -0.135 3.825 3.960 0.000 0.000 0.164 82 G HA3 -0.135 3.825 3.960 0.000 0.000 0.164 82 G C 0.275 175.141 174.900 -0.056 0.000 1.009 82 G CA -0.266 44.801 45.100 -0.055 0.000 0.677 82 G HN 0.411 nan 8.290 nan 0.000 0.508 83 A N 0.212 123.000 122.820 -0.054 0.000 2.498 83 A HA 0.726 5.046 4.320 0.000 0.000 0.239 83 A C 1.788 179.321 177.584 -0.084 0.000 1.068 83 A CA 1.093 53.096 52.037 -0.056 0.000 0.766 83 A CB 0.463 19.450 19.000 -0.021 0.000 1.003 83 A HN 1.814 nan 8.150 nan 0.000 0.497 84 A N 1.648 124.361 122.820 -0.178 0.000 2.019 84 A HA 0.327 4.647 4.320 0.000 0.000 0.219 84 A C 1.172 178.706 177.584 -0.084 0.000 1.164 84 A CA 1.753 53.630 52.037 -0.266 0.000 0.644 84 A CB -0.278 18.285 19.000 -0.729 0.000 0.805 84 A HN 1.797 nan 8.150 nan 0.000 0.449 85 S N -3.128 112.584 115.700 0.020 0.000 2.580 85 S HA 0.563 5.033 4.470 0.000 0.000 0.281 85 S C -1.509 173.135 174.600 0.072 0.000 1.129 85 S CA 0.138 58.435 58.200 0.162 0.000 0.862 85 S CB 0.992 64.511 63.200 0.531 0.000 1.090 85 S HN 1.609 nan 8.310 nan 0.000 0.451 86 A N 2.998 125.739 122.820 -0.131 0.000 2.465 86 A HA 0.798 5.118 4.320 0.000 0.000 0.292 86 A C -1.481 175.884 177.584 -0.364 0.000 1.041 86 A CA -0.472 51.503 52.037 -0.103 0.000 0.718 86 A CB 0.893 19.882 19.000 -0.018 0.000 1.266 86 A HN 0.918 nan 8.150 nan 0.000 0.403 87 H N -0.371 118.782 119.070 0.137 0.000 2.949 87 H HA 0.732 5.288 4.556 -0.000 0.000 0.356 87 H C -1.063 174.391 175.328 0.211 0.000 1.212 87 H CA -0.405 55.720 56.048 0.128 0.000 1.136 87 H CB 1.822 31.608 29.762 0.040 0.000 1.869 87 H HN 0.854 nan 8.280 nan 0.000 0.556 88 Y N -0.875 119.570 120.300 0.242 0.000 2.553 88 Y HA 0.772 5.322 4.550 -0.000 0.000 0.347 88 Y C -1.739 174.292 175.900 0.217 0.000 1.019 88 Y CA -1.273 56.947 58.100 0.201 0.000 1.032 88 Y CB 1.449 39.988 38.460 0.132 0.000 1.284 88 Y HN 0.484 nan 8.280 nan 0.000 0.466 89 I N 3.178 123.953 120.570 0.342 0.000 2.529 89 I HA 0.603 4.773 4.170 0.000 0.000 0.284 89 I C -0.645 175.693 176.117 0.368 0.000 1.088 89 I CA -1.126 60.348 61.300 0.290 0.000 1.062 89 I CB 1.824 40.087 38.000 0.438 0.000 1.218 89 I HN 0.959 nan 8.210 nan 0.000 0.442 90 A N 4.565 127.587 122.820 0.336 0.000 2.316 90 A HA 0.951 5.271 4.320 0.000 0.000 0.284 90 A C 0.259 177.779 177.584 -0.106 0.000 1.115 90 A CA 0.005 52.133 52.037 0.152 0.000 0.812 90 A CB 0.966 20.059 19.000 0.156 0.000 1.064 90 A HN 0.971 nan 8.150 nan 0.000 0.489 91 G N -0.769 107.758 108.800 -0.455 0.000 2.325 91 G HA2 0.477 4.437 3.960 0.000 0.000 0.297 91 G HA3 0.477 4.437 3.960 0.000 0.000 0.297 91 G C -0.783 173.546 174.900 -0.952 0.000 1.448 91 G CA 0.107 44.493 45.100 -1.190 0.000 0.838 91 G HN 1.095 nan 8.290 nan 0.000 0.579 92 T N 0.744 114.822 114.554 -0.794 0.000 2.795 92 T HA 0.451 4.801 4.350 0.000 0.000 0.282 92 T C 1.411 175.983 174.700 -0.214 0.000 0.980 92 T CA -0.622 61.255 62.100 -0.372 0.000 1.012 92 T CB 0.697 69.443 68.868 -0.203 0.000 0.936 92 T HN 0.357 nan 8.240 nan 0.000 0.457 93 M N 3.461 122.991 119.600 -0.116 0.000 2.682 93 M HA 0.119 4.599 4.480 0.000 0.000 0.235 93 M C 1.472 177.815 176.300 0.072 0.000 1.114 93 M CA 0.677 55.975 55.300 -0.002 0.000 1.053 93 M CB -0.819 31.657 32.600 -0.207 0.000 1.599 93 M HN 0.752 nan 8.290 nan 0.000 0.520 94 E N -0.032 120.189 120.200 0.036 0.000 2.371 94 E HA -0.076 4.274 4.350 0.000 0.000 0.194 94 E C 0.247 176.882 176.600 0.058 0.000 1.012 94 E CA 0.194 56.625 56.400 0.052 0.000 0.860 94 E CB 0.320 30.039 29.700 0.031 0.000 0.811 94 E HN 0.283 nan 8.360 nan 0.000 0.502 95 D N 0.468 120.909 120.400 0.068 0.000 2.428 95 D HA 0.034 4.674 4.640 0.000 0.000 0.221 95 D C 0.969 177.360 176.300 0.152 0.000 1.123 95 D CA -0.175 53.885 54.000 0.099 0.000 0.869 95 D CB 0.813 41.670 40.800 0.095 0.000 1.032 95 D HN -0.120 nan 8.370 nan 0.000 0.506 96 M N 1.992 121.654 119.600 0.104 0.000 2.279 96 M HA -0.111 4.369 4.480 0.000 0.000 0.264 96 M C 2.022 178.374 176.300 0.088 0.000 1.062 96 M CA 1.014 56.367 55.300 0.089 0.000 1.099 96 M CB -1.470 31.161 32.600 0.051 0.000 1.394 96 M HN 0.482 nan 8.290 nan 0.000 0.426 97 T N -1.648 112.965 114.554 0.098 0.000 2.812 97 T HA -0.150 4.200 4.350 0.000 0.000 0.264 97 T C 1.765 176.527 174.700 0.103 0.000 1.042 97 T CA 0.951 63.100 62.100 0.082 0.000 1.140 97 T CB -1.000 67.915 68.868 0.079 0.000 0.870 97 T HN 0.325 nan 8.240 nan 0.000 0.445 98 F N 2.828 122.798 119.950 0.033 0.000 2.134 98 F HA 0.134 4.661 4.527 0.000 0.000 0.299 98 F C 2.589 178.441 175.800 0.087 0.000 1.097 98 F CA 0.984 59.013 58.000 0.047 0.000 1.264 98 F CB -0.781 38.228 39.000 0.015 0.000 1.001 98 F HN 0.269 nan 8.300 nan 0.000 0.479 99 A N 0.184 123.023 122.820 0.031 0.000 1.883 99 A HA -0.272 4.048 4.320 0.000 0.000 0.217 99 A C 2.275 179.831 177.584 -0.047 0.000 1.186 99 A CA 1.972 53.995 52.037 -0.022 0.000 0.624 99 A CB -1.164 17.896 19.000 0.101 0.000 0.822 99 A HN 0.607 nan 8.150 nan 0.000 0.444 100 E N -0.510 119.674 120.200 -0.026 0.000 2.051 100 E HA -0.249 4.101 4.350 0.000 0.000 0.192 100 E C 2.225 178.775 176.600 -0.084 0.000 0.991 100 E CA 1.443 57.822 56.400 -0.033 0.000 0.799 100 E CB -0.163 29.529 29.700 -0.012 0.000 0.748 100 E HN 0.766 nan 8.360 nan 0.000 0.449 101 Q N -0.498 119.238 119.800 -0.107 0.000 2.167 101 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 101 Q C 2.022 177.903 176.000 -0.199 0.000 0.970 101 Q CA 1.106 56.833 55.803 -0.126 0.000 0.855 101 Q CB -0.218 28.473 28.738 -0.077 0.000 0.911 101 Q HN 0.328 nan 8.270 nan 0.000 0.438 102 F N 1.599 121.256 119.950 -0.488 0.000 2.095 102 F HA -0.241 4.286 4.527 0.000 0.000 0.298 102 F C 2.048 177.689 175.800 -0.265 0.000 1.104 102 F CA 1.636 59.323 58.000 -0.520 0.000 1.232 102 F CB -0.591 37.901 39.000 -0.848 0.000 0.987 102 F HN -0.052 nan 8.300 nan 0.000 0.475 103 V N -0.316 119.268 119.914 -0.549 0.000 2.427 103 V HA -0.092 4.028 4.120 0.000 0.000 0.248 103 V C 2.480 178.337 176.094 -0.395 0.000 1.051 103 V CA 1.585 63.549 62.300 -0.560 0.000 1.048 103 V CB -2.087 29.592 31.823 -0.240 0.000 0.666 103 V HN 0.415 nan 8.190 nan 0.000 0.456 104 A N 0.125 122.783 122.820 -0.270 0.000 1.902 104 A HA -0.216 4.104 4.320 0.000 0.000 0.217 104 A C 2.242 179.697 177.584 -0.215 0.000 1.181 104 A CA 1.998 53.917 52.037 -0.195 0.000 0.623 104 A CB -0.595 18.324 19.000 -0.135 0.000 0.818 104 A HN 0.684 nan 8.150 nan 0.000 0.443 105 Q N -0.724 118.928 119.800 -0.247 0.000 2.172 105 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 105 Q C 2.356 178.195 176.000 -0.268 0.000 0.964 105 Q CA 1.077 56.751 55.803 -0.216 0.000 0.855 105 Q CB -0.335 28.305 28.738 -0.162 0.000 0.918 105 Q HN 0.672 nan 8.270 nan 0.000 0.444 106 A N 0.998 123.567 122.820 -0.417 0.000 1.930 106 A HA -0.081 4.239 4.320 0.000 0.000 0.217 106 A C 2.257 179.683 177.584 -0.263 0.000 1.175 106 A CA 1.531 53.330 52.037 -0.398 0.000 0.627 106 A CB -1.022 17.556 19.000 -0.704 0.000 0.815 106 A HN 0.460 nan 8.150 nan 0.000 0.443 107 G N -0.406 108.242 108.800 -0.253 0.000 2.402 107 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 107 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 107 G C 1.610 176.414 174.900 -0.158 0.000 1.162 107 G CA 1.245 46.239 45.100 -0.177 0.000 0.777 107 G HN 0.466 nan 8.290 nan 0.000 0.539 108 K N 0.054 120.354 120.400 -0.165 0.000 2.148 108 K HA 0.159 4.479 4.320 0.000 0.000 0.204 108 K C 2.419 178.915 176.600 -0.174 0.000 1.050 108 K CA 0.443 56.640 56.287 -0.149 0.000 0.942 108 K CB -0.375 32.042 32.500 -0.139 0.000 0.724 108 K HN 0.309 nan 8.250 nan 0.000 0.446 109 L N -0.129 120.967 121.223 -0.213 0.000 2.093 109 L HA -0.108 4.232 4.340 0.000 0.000 0.208 109 L C 1.890 178.635 176.870 -0.209 0.000 1.085 109 L CA 1.167 55.835 54.840 -0.287 0.000 0.755 109 L CB -0.230 41.612 42.059 -0.363 0.000 0.904 109 L HN 0.237 nan 8.230 nan 0.000 0.435 110 M N -1.705 117.796 119.600 -0.166 0.000 2.337 110 M HA 0.371 4.851 4.480 0.000 0.000 0.256 110 M C 1.154 177.315 176.300 -0.231 0.000 1.075 110 M CA 0.642 55.817 55.300 -0.208 0.000 1.024 110 M CB 0.762 33.274 32.600 -0.147 0.000 1.429 110 M HN 0.189 nan 8.290 nan 0.000 0.497 111 G N 1.328 110.029 108.800 -0.165 0.000 2.149 111 G HA2 0.056 4.016 3.960 0.000 0.000 0.235 111 G HA3 0.056 4.016 3.960 0.000 0.000 0.235 111 G C 0.228 175.064 174.900 -0.106 0.000 1.018 111 G CA 0.021 45.042 45.100 -0.131 0.000 0.728 111 G HN 1.011 nan 8.290 nan 0.000 0.508 112 G N -1.806 106.932 108.800 -0.104 0.000 2.340 112 G HA2 0.535 4.495 3.960 0.000 0.000 0.282 112 G HA3 0.535 4.495 3.960 0.000 0.000 0.282 112 G C -1.585 173.273 174.900 -0.070 0.000 1.312 112 G CA -0.029 45.024 45.100 -0.078 0.000 0.942 112 G HN 1.717 nan 8.290 nan 0.000 0.495 113 L N -0.204 120.991 121.223 -0.048 0.000 2.526 113 L HA 0.743 5.083 4.340 0.000 0.000 0.263 113 L C -0.432 176.432 176.870 -0.009 0.000 0.943 113 L CA -0.455 54.365 54.840 -0.033 0.000 0.859 113 L CB 2.105 44.135 42.059 -0.049 0.000 1.313 113 L HN 0.631 nan 8.230 nan 0.000 0.406 114 D N 3.548 123.954 120.400 0.009 0.000 2.470 114 D HA 0.220 4.860 4.640 0.000 0.000 0.238 114 D C -0.105 176.210 176.300 0.025 0.000 1.054 114 D CA 0.626 54.638 54.000 0.020 0.000 0.896 114 D CB 0.932 41.752 40.800 0.033 0.000 1.118 114 D HN 0.458 nan 8.370 nan 0.000 0.497 115 M N 1.343 120.959 119.600 0.026 0.000 2.322 115 M HA 0.310 4.790 4.480 0.000 0.000 0.286 115 M C -2.196 174.116 176.300 0.021 0.000 1.111 115 M CA -0.784 54.532 55.300 0.027 0.000 0.941 115 M CB 2.637 35.257 32.600 0.033 0.000 1.671 115 M HN -0.180 nan 8.290 nan 0.000 0.470 116 L N 6.905 128.137 121.223 0.014 0.000 2.294 116 L HA 0.607 4.947 4.340 0.000 0.000 0.283 116 L C -1.583 175.272 176.870 -0.025 0.000 1.015 116 L CA -0.077 54.767 54.840 0.007 0.000 0.831 116 L CB 1.029 43.097 42.059 0.014 0.000 1.217 116 L HN 0.682 nan 8.230 nan 0.000 0.420 117 I N 6.698 127.255 120.570 -0.022 0.000 2.306 117 I HA 0.250 4.420 4.170 0.000 0.000 0.288 117 I C -0.620 175.431 176.117 -0.111 0.000 1.036 117 I CA -0.439 60.825 61.300 -0.060 0.000 1.221 117 I CB 0.898 38.883 38.000 -0.027 0.000 1.385 117 I HN 0.462 nan 8.210 nan 0.000 0.472 118 L N 6.519 127.592 121.223 -0.250 0.000 2.268 118 L HA 0.300 4.640 4.340 0.000 0.000 0.289 118 L C 0.639 177.276 176.870 -0.387 0.000 1.064 118 L CA 0.025 54.529 54.840 -0.560 0.000 0.824 118 L CB 0.475 41.870 42.059 -1.107 0.000 1.202 118 L HN 0.600 nan 8.230 nan 0.000 0.433 119 N N 0.669 119.253 118.700 -0.193 0.000 2.266 119 N HA -0.035 4.705 4.740 0.000 0.000 0.217 119 N C 0.472 176.029 175.510 0.078 0.000 1.211 119 N CA -0.289 52.758 53.050 -0.005 0.000 0.881 119 N CB 0.374 38.867 38.487 0.009 0.000 1.153 119 N HN 0.700 nan 8.380 nan 0.000 0.489 120 H N 0.516 119.659 119.070 0.121 0.000 2.852 120 H HA 0.401 4.957 4.556 0.000 0.000 0.362 120 H C 0.372 175.859 175.328 0.265 0.000 1.122 120 H CA 0.105 56.249 56.048 0.161 0.000 1.419 120 H CB 0.444 30.269 29.762 0.105 0.000 1.401 120 H HN 0.242 nan 8.280 nan 0.000 0.609 121 I N -1.926 118.788 120.570 0.241 0.000 3.006 121 I HA 0.410 4.580 4.170 0.000 0.000 0.306 121 I C -0.362 175.880 176.117 0.209 0.000 1.250 121 I CA -1.274 60.144 61.300 0.197 0.000 0.996 121 I CB 2.356 40.477 38.000 0.202 0.000 1.261 121 I HN 0.718 nan 8.210 nan 0.000 0.442 122 T N 2.033 116.698 114.554 0.186 0.000 2.898 122 T HA 0.256 4.606 4.350 0.000 0.000 0.301 122 T C 0.164 174.963 174.700 0.165 0.000 1.049 122 T CA -0.069 62.129 62.100 0.163 0.000 1.095 122 T CB -0.070 68.883 68.868 0.141 0.000 0.976 122 T HN 0.715 nan 8.240 nan 0.000 0.539 123 N N 2.336 121.118 118.700 0.136 0.000 2.411 123 N HA 0.235 4.975 4.740 0.000 0.000 0.261 123 N C -0.441 175.157 175.510 0.146 0.000 1.248 123 N CA 0.358 53.471 53.050 0.105 0.000 0.885 123 N CB 0.626 39.153 38.487 0.067 0.000 1.062 123 N HN 0.507 nan 8.380 nan 0.000 0.471 124 T N 0.253 114.855 114.554 0.079 0.000 2.937 124 T HA 0.535 4.885 4.350 0.000 0.000 0.297 124 T C -0.732 173.935 174.700 -0.055 0.000 0.991 124 T CA -0.770 61.364 62.100 0.056 0.000 0.990 124 T CB 0.220 69.157 68.868 0.114 0.000 0.991 124 T HN 0.481 nan 8.240 nan 0.000 0.440 125 S N 4.664 120.312 115.700 -0.087 0.000 2.704 125 S HA 0.751 5.221 4.470 0.000 0.000 0.305 125 S C -0.262 174.301 174.600 -0.062 0.000 1.107 125 S CA -1.081 57.075 58.200 -0.074 0.000 0.993 125 S CB 0.891 64.053 63.200 -0.063 0.000 1.110 125 S HN 0.733 nan 8.310 nan 0.000 0.534 126 L N 2.343 123.544 121.223 -0.037 0.000 2.315 126 L HA 0.472 4.812 4.340 0.000 0.000 0.283 126 L C -0.658 176.220 176.870 0.013 0.000 1.089 126 L CA -0.311 54.528 54.840 -0.002 0.000 0.833 126 L CB -0.508 41.556 42.059 0.008 0.000 1.170 126 L HN 0.713 nan 8.230 nan 0.000 0.442 127 N N 2.627 121.346 118.700 0.032 0.000 2.484 127 N HA 0.525 5.265 4.740 0.000 0.000 0.269 127 N C -1.067 174.477 175.510 0.056 0.000 1.237 127 N CA -0.852 52.227 53.050 0.048 0.000 0.838 127 N CB 1.662 40.177 38.487 0.047 0.000 1.593 127 N HN 0.317 nan 8.380 nan 0.000 0.485 128 L N 0.614 121.851 121.223 0.023 0.000 2.464 128 L HA 0.347 4.687 4.340 0.000 0.000 0.264 128 L C -0.190 176.587 176.870 -0.155 0.000 1.199 128 L CA -0.273 54.516 54.840 -0.084 0.000 0.818 128 L CB 0.217 42.154 42.059 -0.204 0.000 1.102 128 L HN 0.528 nan 8.230 nan 0.000 0.473 129 F N 0.474 120.273 119.950 -0.251 0.000 2.424 129 F HA 0.252 4.779 4.527 0.000 0.000 0.356 129 F C 0.512 176.127 175.800 -0.309 0.000 1.110 129 F CA -0.042 57.854 58.000 -0.173 0.000 1.161 129 F CB 0.462 39.424 39.000 -0.063 0.000 1.115 129 F HN 0.415 nan 8.300 nan 0.000 0.507 130 H N 2.174 120.773 119.070 -0.785 0.000 2.329 130 H HA 0.208 4.764 4.556 0.000 0.000 0.285 130 H C 0.086 174.865 175.328 -0.914 0.000 1.062 130 H CA 0.776 56.435 56.048 -0.648 0.000 1.511 130 H CB 0.357 29.941 29.762 -0.297 0.000 1.471 130 H HN 0.569 nan 8.280 nan 0.000 0.613 131 D N -1.465 118.634 120.400 -0.502 0.000 2.755 131 D HA -0.003 4.637 4.640 0.000 0.000 0.293 131 D C -0.616 175.658 176.300 -0.045 0.000 1.642 131 D CA -0.178 53.647 54.000 -0.293 0.000 0.825 131 D CB -0.305 40.429 40.800 -0.110 0.000 1.303 131 D HN 0.091 nan 8.370 nan 0.000 0.434 132 D N 1.389 121.796 120.400 0.011 0.000 2.671 132 D HA 0.012 4.652 4.640 0.000 0.000 0.228 132 D C 1.101 177.597 176.300 0.326 0.000 1.102 132 D CA -0.224 53.902 54.000 0.209 0.000 1.044 132 D CB 0.113 41.048 40.800 0.224 0.000 1.113 132 D HN 0.224 nan 8.370 nan 0.000 0.480 133 I N 2.002 122.716 120.570 0.240 0.000 2.423 133 I HA -0.256 3.914 4.170 0.000 0.000 0.254 133 I C 1.421 177.589 176.117 0.084 0.000 1.151 133 I CA 1.659 63.055 61.300 0.160 0.000 1.421 133 I CB -0.187 37.831 38.000 0.029 0.000 1.079 133 I HN 0.297 nan 8.210 nan 0.000 0.431 134 H N -1.628 117.527 119.070 0.141 0.000 2.353 134 H HA -0.205 4.351 4.556 0.000 0.000 0.300 134 H C 2.119 177.536 175.328 0.148 0.000 1.090 134 H CA 2.169 58.289 56.048 0.121 0.000 1.327 134 H CB -0.354 29.471 29.762 0.105 0.000 1.383 134 H HN 0.509 nan 8.280 nan 0.000 0.508 135 H N 0.057 119.261 119.070 0.224 0.000 2.395 135 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 135 H C 2.038 177.447 175.328 0.134 0.000 1.070 135 H CA 1.259 57.407 56.048 0.168 0.000 1.356 135 H CB -0.220 29.643 29.762 0.169 0.000 1.401 135 H HN 0.119 nan 8.280 nan 0.000 0.524 136 V N 0.824 120.788 119.914 0.083 0.000 2.261 136 V HA -0.245 3.875 4.120 0.000 0.000 0.246 136 V C 2.665 178.720 176.094 -0.064 0.000 1.047 136 V CA 2.261 64.541 62.300 -0.035 0.000 1.015 136 V CB -0.596 31.233 31.823 0.009 0.000 0.642 136 V HN 0.414 nan 8.190 nan 0.000 0.446 137 R N 0.428 120.920 120.500 -0.013 0.000 2.081 137 R HA -0.214 4.126 4.340 0.000 0.000 0.235 137 R C 2.383 178.680 176.300 -0.004 0.000 1.131 137 R CA 2.068 58.162 56.100 -0.011 0.000 0.960 137 R CB -0.231 30.064 30.300 -0.007 0.000 0.856 137 R HN 0.482 nan 8.270 nan 0.000 0.436 138 K N -0.171 120.232 120.400 0.005 0.000 2.148 138 K HA -0.036 4.284 4.320 0.000 0.000 0.204 138 K C 1.884 178.469 176.600 -0.026 0.000 1.050 138 K CA 1.671 57.970 56.287 0.019 0.000 0.942 138 K CB 0.078 32.619 32.500 0.069 0.000 0.724 138 K HN 0.078 nan 8.250 nan 0.000 0.446 139 S N 0.428 116.046 115.700 -0.137 0.000 2.368 139 S HA -0.085 4.385 4.470 0.000 0.000 0.224 139 S C 1.767 176.338 174.600 -0.048 0.000 1.029 139 S CA 1.113 59.231 58.200 -0.137 0.000 0.988 139 S CB -0.097 62.941 63.200 -0.270 0.000 0.838 139 S HN 0.273 nan 8.310 nan 0.000 0.462 140 M N 1.052 120.632 119.600 -0.034 0.000 2.175 140 M HA -0.005 4.475 4.480 0.000 0.000 0.264 140 M C 2.175 178.531 176.300 0.094 0.000 1.063 140 M CA 1.328 56.651 55.300 0.040 0.000 1.119 140 M CB -1.325 31.291 32.600 0.027 0.000 1.377 140 M HN 0.212 nan 8.290 nan 0.000 0.415 141 E N 0.213 120.445 120.200 0.053 0.000 2.028 141 E HA -0.093 4.257 4.350 0.000 0.000 0.191 141 E C 2.037 178.682 176.600 0.075 0.000 0.988 141 E CA 1.275 57.708 56.400 0.054 0.000 0.799 141 E CB -0.004 29.726 29.700 0.049 0.000 0.755 141 E HN 0.237 nan 8.360 nan 0.000 0.447 142 V N 1.233 121.202 119.914 0.092 0.000 2.446 142 V HA -0.129 3.991 4.120 0.000 0.000 0.244 142 V C 1.562 177.744 176.094 0.147 0.000 1.039 142 V CA 1.698 64.101 62.300 0.171 0.000 1.045 142 V CB -0.545 31.384 31.823 0.177 0.000 0.681 142 V HN 0.249 nan 8.190 nan 0.000 0.459 143 N N -0.800 117.899 118.700 -0.003 0.000 2.409 143 N HA -0.017 4.723 4.740 0.000 0.000 0.179 143 N C 1.279 176.501 175.510 -0.481 0.000 1.032 143 N CA 1.061 53.967 53.050 -0.240 0.000 0.898 143 N CB 0.024 38.419 38.487 -0.152 0.000 0.971 143 N HN 0.573 nan 8.380 nan 0.000 0.441 144 F N 0.092 119.841 119.950 -0.336 0.000 2.423 144 F HA 0.342 4.869 4.527 -0.000 0.000 0.269 144 F C 1.665 177.397 175.800 -0.115 0.000 0.880 144 F CA -0.097 57.733 58.000 -0.284 0.000 1.134 144 F CB -0.486 38.396 39.000 -0.197 0.000 1.143 144 F HN -0.222 nan 8.300 nan 0.000 0.802 145 L N 0.931 121.917 121.223 -0.395 0.000 2.042 145 L HA -0.224 4.116 4.340 0.000 0.000 0.210 145 L C 2.681 179.426 176.870 -0.209 0.000 1.076 145 L CA 1.890 56.454 54.840 -0.461 0.000 0.749 145 L CB -0.964 40.993 42.059 -0.169 0.000 0.893 145 L HN 0.451 nan 8.230 nan 0.000 0.432 146 S N -1.239 114.478 115.700 0.028 0.000 2.399 146 S HA -0.223 4.247 4.470 0.000 0.000 0.231 146 S C 1.921 176.689 174.600 0.280 0.000 1.022 146 S CA 0.919 59.231 58.200 0.186 0.000 0.983 146 S CB -0.799 62.607 63.200 0.343 0.000 0.803 146 S HN 0.464 nan 8.310 nan 0.000 0.480 147 Y N 1.229 121.529 120.300 -0.000 0.000 2.242 147 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 147 Y C 2.736 178.688 175.900 0.087 0.000 1.137 147 Y CA 0.747 58.891 58.100 0.074 0.000 1.181 147 Y CB -0.171 38.350 38.460 0.101 0.000 0.989 147 Y HN 0.182 nan 8.280 nan 0.000 0.527 148 V N -1.027 118.867 119.914 -0.034 0.000 2.307 148 V HA -0.261 3.859 4.120 0.000 0.000 0.245 148 V C 2.148 178.214 176.094 -0.046 0.000 1.045 148 V CA 1.407 63.580 62.300 -0.212 0.000 1.024 148 V CB -0.692 30.684 31.823 -0.746 0.000 0.651 148 V HN 0.209 nan 8.190 nan 0.000 0.449 149 V N -0.319 119.568 119.914 -0.046 0.000 2.287 149 V HA -0.253 3.867 4.120 0.000 0.000 0.248 149 V C 2.439 178.566 176.094 0.054 0.000 1.053 149 V CA 1.683 63.986 62.300 0.005 0.000 1.027 149 V CB -0.641 31.191 31.823 0.015 0.000 0.646 149 V HN 0.367 nan 8.190 nan 0.000 0.447 150 L N -0.010 121.269 121.223 0.094 0.000 2.042 150 L HA -0.166 4.174 4.340 0.000 0.000 0.210 150 L C 2.602 179.535 176.870 0.104 0.000 1.076 150 L CA 2.342 57.244 54.840 0.104 0.000 0.749 150 L CB -1.696 40.437 42.059 0.122 0.000 0.893 150 L HN 0.368 nan 8.230 nan 0.000 0.432 151 T N -1.103 113.546 114.554 0.159 0.000 2.746 151 T HA -0.132 4.218 4.350 0.000 0.000 0.267 151 T C 2.101 176.893 174.700 0.154 0.000 1.039 151 T CA 1.329 63.553 62.100 0.207 0.000 1.142 151 T CB -0.230 68.866 68.868 0.380 0.000 0.866 151 T HN 0.088 nan 8.240 nan 0.000 0.444 152 V N 1.698 121.684 119.914 0.121 0.000 2.332 152 V HA -0.195 3.925 4.120 0.000 0.000 0.248 152 V C 2.828 178.954 176.094 0.053 0.000 1.055 152 V CA 1.821 64.174 62.300 0.088 0.000 1.038 152 V CB -1.078 30.781 31.823 0.059 0.000 0.651 152 V HN 0.539 nan 8.190 nan 0.000 0.450 153 A N -0.598 122.244 122.820 0.036 0.000 2.014 153 A HA 0.111 4.431 4.320 0.000 0.000 0.218 153 A C 2.242 179.820 177.584 -0.011 0.000 1.163 153 A CA 1.633 53.671 52.037 0.002 0.000 0.652 153 A CB -0.413 18.578 19.000 -0.015 0.000 0.808 153 A HN 0.564 nan 8.150 nan 0.000 0.449 154 A N -1.122 121.705 122.820 0.011 0.000 2.147 154 A HA 0.295 4.615 4.320 0.000 0.000 0.211 154 A C 1.848 179.439 177.584 0.012 0.000 1.160 154 A CA 0.809 52.844 52.037 -0.003 0.000 0.781 154 A CB -0.367 18.637 19.000 0.008 0.000 0.842 154 A HN 0.420 nan 8.150 nan 0.000 0.475 155 L N 0.739 121.985 121.223 0.038 0.000 2.013 155 L HA -0.095 4.245 4.340 0.000 0.000 0.212 155 L C -0.749 176.114 176.870 -0.013 0.000 1.073 155 L CA 2.448 57.306 54.840 0.029 0.000 0.753 155 L CB -1.177 40.913 42.059 0.051 0.000 0.890 155 L HN 0.157 nan 8.230 nan 0.000 0.432 156 P HA -0.197 nan 4.420 nan 0.000 0.215 156 P C 2.008 179.288 177.300 -0.035 0.000 1.157 156 P CA 1.845 64.926 63.100 -0.031 0.000 0.874 156 P CB -0.089 31.593 31.700 -0.029 0.000 0.790 157 M N -1.957 117.622 119.600 -0.035 0.000 2.319 157 M HA -0.074 4.406 4.480 0.000 0.000 0.265 157 M C 1.990 178.273 176.300 -0.028 0.000 1.068 157 M CA 1.411 56.689 55.300 -0.037 0.000 1.118 157 M CB -0.673 31.897 32.600 -0.049 0.000 1.395 157 M HN -0.053 nan 8.290 nan 0.000 0.435 158 L N -0.205 121.006 121.223 -0.019 0.000 2.156 158 L HA -0.162 4.178 4.340 0.000 0.000 0.208 158 L C 2.282 179.138 176.870 -0.024 0.000 1.095 158 L CA 1.127 55.961 54.840 -0.009 0.000 0.770 158 L CB -0.475 41.593 42.059 0.014 0.000 0.914 158 L HN 0.264 nan 8.230 nan 0.000 0.439 159 K N -0.129 120.245 120.400 -0.043 0.000 2.148 159 K HA -0.154 4.166 4.320 0.000 0.000 0.204 159 K C 2.094 178.669 176.600 -0.042 0.000 1.050 159 K CA 0.999 57.250 56.287 -0.059 0.000 0.942 159 K CB -0.037 32.415 32.500 -0.080 0.000 0.724 159 K HN 0.397 nan 8.250 nan 0.000 0.446 160 Q N 0.106 119.885 119.800 -0.035 0.000 2.170 160 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 160 Q C 1.495 177.481 176.000 -0.022 0.000 0.976 160 Q CA 1.672 57.458 55.803 -0.029 0.000 0.858 160 Q CB 0.065 28.785 28.738 -0.030 0.000 0.907 160 Q HN 0.265 nan 8.270 nan 0.000 0.433 161 S N -0.777 114.912 115.700 -0.018 0.000 2.650 161 S HA 0.144 4.614 4.470 0.000 0.000 0.240 161 S C -0.048 174.550 174.600 -0.004 0.000 1.007 161 S CA -0.610 57.584 58.200 -0.009 0.000 0.984 161 S CB 0.267 63.465 63.200 -0.005 0.000 0.910 161 S HN 0.217 nan 8.310 nan 0.000 0.509 162 N N 2.012 120.705 118.700 -0.010 0.000 2.705 162 N HA -0.115 4.625 4.740 0.000 0.000 0.255 162 N C 0.518 176.034 175.510 0.009 0.000 1.008 162 N CA 0.965 54.012 53.050 -0.005 0.000 0.742 162 N CB -1.479 37.008 38.487 -0.001 0.000 0.906 162 N HN 0.734 nan 8.380 nan 0.000 0.541 163 G N -0.777 108.029 108.800 0.010 0.000 2.485 163 G HA2 0.570 4.530 3.960 0.000 0.000 0.260 163 G HA3 0.570 4.530 3.960 0.000 0.000 0.260 163 G C -0.222 174.702 174.900 0.040 0.000 1.459 163 G CA -0.000 45.114 45.100 0.023 0.000 1.060 163 G HN 0.269 nan 8.290 nan 0.000 0.546 164 S N -1.389 114.337 115.700 0.044 0.000 2.541 164 S HA 0.535 5.005 4.470 0.000 0.000 0.271 164 S C -0.913 173.716 174.600 0.048 0.000 1.133 164 S CA -0.399 57.832 58.200 0.053 0.000 0.876 164 S CB 1.802 65.027 63.200 0.041 0.000 1.105 164 S HN 0.471 nan 8.310 nan 0.000 0.470 165 I N 1.932 122.536 120.570 0.056 0.000 2.406 165 I HA 0.495 4.665 4.170 0.000 0.000 0.290 165 I C -1.058 175.034 176.117 -0.041 0.000 0.999 165 I CA -0.913 60.401 61.300 0.023 0.000 1.124 165 I CB 1.790 39.840 38.000 0.083 0.000 1.289 165 I HN 0.263 nan 8.210 nan 0.000 0.441 166 V N 6.850 126.714 119.914 -0.083 0.000 2.378 166 V HA 0.287 4.407 4.120 0.000 0.000 0.288 166 V C -0.103 175.891 176.094 -0.166 0.000 1.016 166 V CA -0.754 61.482 62.300 -0.106 0.000 0.840 166 V CB 1.769 33.547 31.823 -0.074 0.000 0.994 166 V HN 0.508 nan 8.190 nan 0.000 0.431 167 V N 3.835 123.631 119.914 -0.196 0.000 2.347 167 V HA 0.624 4.744 4.120 0.000 0.000 0.280 167 V C -0.148 175.904 176.094 -0.070 0.000 1.021 167 V CA -0.663 61.526 62.300 -0.185 0.000 0.847 167 V CB 1.299 32.901 31.823 -0.368 0.000 0.990 167 V HN 0.450 nan 8.190 nan 0.000 0.444 168 V N 4.829 124.749 119.914 0.010 0.000 2.432 168 V HA 0.491 4.611 4.120 0.000 0.000 0.271 168 V C 0.675 176.788 176.094 0.031 0.000 1.046 168 V CA 0.694 63.003 62.300 0.015 0.000 0.945 168 V CB 0.585 32.426 31.823 0.030 0.000 0.992 168 V HN 1.127 nan 8.190 nan 0.000 0.471 169 S N 3.361 119.055 115.700 -0.010 0.000 2.993 169 S HA 0.845 5.315 4.470 0.000 0.000 0.281 169 S C -0.191 174.413 174.600 0.007 0.000 1.033 169 S CA 0.097 58.277 58.200 -0.034 0.000 0.950 169 S CB 1.973 65.128 63.200 -0.076 0.000 1.349 169 S HN 0.882 nan 8.310 nan 0.000 0.652 170 S N -1.032 114.661 115.700 -0.011 0.000 2.625 170 S HA 0.455 4.925 4.470 0.000 0.000 0.271 170 S C 0.534 175.156 174.600 0.037 0.000 1.161 170 S CA -0.625 57.610 58.200 0.058 0.000 0.820 170 S CB 0.385 63.688 63.200 0.172 0.000 1.137 170 S HN 0.594 nan 8.310 nan 0.000 0.470 171 L N 1.754 123.017 121.223 0.067 0.000 2.127 171 L HA -0.005 4.335 4.340 0.000 0.000 0.211 171 L C 2.616 179.533 176.870 0.079 0.000 1.089 171 L CA 1.657 56.537 54.840 0.067 0.000 0.757 171 L CB -0.694 41.403 42.059 0.064 0.000 0.899 171 L HN 0.807 nan 8.230 nan 0.000 0.434 172 A N 0.011 122.897 122.820 0.111 0.000 2.239 172 A HA 0.079 4.399 4.320 0.000 0.000 0.209 172 A C 2.033 179.737 177.584 0.200 0.000 1.171 172 A CA 1.087 53.245 52.037 0.200 0.000 0.768 172 A CB -0.665 18.502 19.000 0.278 0.000 0.790 172 A HN 0.438 nan 8.150 nan 0.000 0.478 173 G N -1.718 107.068 108.800 -0.023 0.000 3.126 173 G HA2 0.190 4.150 3.960 0.000 0.000 0.224 173 G HA3 0.190 4.150 3.960 0.000 0.000 0.224 173 G C 1.194 175.617 174.900 -0.795 0.000 1.142 173 G CA 0.043 44.981 45.100 -0.270 0.000 0.759 173 G HN 0.269 nan 8.290 nan 0.000 0.550 174 K N -0.483 119.642 120.400 -0.458 0.000 2.511 174 K HA 0.348 4.668 4.320 0.000 0.000 0.209 174 K C -0.199 176.328 176.600 -0.121 0.000 1.301 174 K CA 0.184 56.221 56.287 -0.417 0.000 0.967 174 K CB 1.737 34.163 32.500 -0.123 0.000 1.109 174 K HN 0.136 nan 8.250 nan 0.000 0.561 175 V N 0.771 120.766 119.914 0.134 0.000 3.078 175 V HA 0.570 4.690 4.120 0.000 0.000 0.311 175 V C -0.915 175.431 176.094 0.421 0.000 1.138 175 V CA -1.357 61.117 62.300 0.289 0.000 1.007 175 V CB 2.039 33.977 31.823 0.190 0.000 1.045 175 V HN 0.190 nan 8.190 nan 0.000 0.432 176 A N 2.400 125.405 122.820 0.309 0.000 2.322 176 A HA 0.777 5.097 4.320 0.000 0.000 0.269 176 A C -1.317 176.421 177.584 0.256 0.000 1.094 176 A CA -0.014 52.146 52.037 0.205 0.000 0.807 176 A CB 0.415 19.452 19.000 0.062 0.000 1.047 176 A HN 0.958 nan 8.150 nan 0.000 0.487 177 Y N 1.721 122.068 120.300 0.078 0.000 2.436 177 Y HA 0.459 5.009 4.550 -0.000 0.000 0.327 177 Y C -2.438 173.495 175.900 0.054 0.000 1.138 177 Y CA -1.492 56.653 58.100 0.074 0.000 1.042 177 Y CB 2.161 40.684 38.460 0.105 0.000 1.302 177 Y HN 0.627 nan 8.280 nan 0.000 0.439 178 P HA 0.219 nan 4.420 nan 0.000 0.272 178 P C -0.153 177.236 177.300 0.148 0.000 1.230 178 P CA 0.147 63.250 63.100 0.004 0.000 0.788 178 P CB 1.283 32.915 31.700 -0.114 0.000 0.949 179 M N -1.273 118.394 119.600 0.112 0.000 2.961 179 M HA -0.198 4.282 4.480 0.000 0.000 0.198 179 M C 0.404 176.793 176.300 0.149 0.000 0.610 179 M CA 1.304 56.676 55.300 0.121 0.000 0.755 179 M CB -2.260 30.411 32.600 0.118 0.000 2.707 179 M HN 0.281 nan 8.290 nan 0.000 0.299 180 V N -3.825 116.207 119.914 0.196 0.000 2.872 180 V HA 0.759 4.879 4.120 0.000 0.000 0.367 180 V C 1.344 177.573 176.094 0.225 0.000 1.343 180 V CA 0.199 62.636 62.300 0.228 0.000 1.219 180 V CB 0.107 32.087 31.823 0.262 0.000 1.308 180 V HN 0.348 nan 8.190 nan 0.000 0.610 181 A N 1.699 124.600 122.820 0.135 0.000 1.859 181 A HA -0.052 4.268 4.320 0.000 0.000 0.217 181 A C 2.463 180.038 177.584 -0.015 0.000 1.198 181 A CA 2.963 55.009 52.037 0.015 0.000 0.629 181 A CB -0.884 18.070 19.000 -0.077 0.000 0.830 181 A HN 1.345 nan 8.150 nan 0.000 0.446 182 A N -1.682 121.164 122.820 0.043 0.000 1.883 182 A HA -0.137 4.183 4.320 0.000 0.000 0.217 182 A C 2.192 179.797 177.584 0.034 0.000 1.186 182 A CA 1.880 53.918 52.037 0.001 0.000 0.624 182 A CB -0.933 18.108 19.000 0.069 0.000 0.822 182 A HN 0.834 nan 8.150 nan 0.000 0.444 183 Y N 0.861 121.178 120.300 0.029 0.000 2.128 183 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 183 Y C 2.920 178.840 175.900 0.033 0.000 1.154 183 Y CA 1.920 60.040 58.100 0.033 0.000 1.149 183 Y CB -0.659 37.854 38.460 0.088 0.000 0.976 183 Y HN 0.322 nan 8.280 nan 0.000 0.505 184 S N 0.134 115.859 115.700 0.043 0.000 2.370 184 S HA -0.227 4.243 4.470 0.000 0.000 0.226 184 S C 2.284 176.870 174.600 -0.023 0.000 1.033 184 S CA 1.473 59.681 58.200 0.013 0.000 1.011 184 S CB -0.953 62.309 63.200 0.102 0.000 0.852 184 S HN 0.657 nan 8.310 nan 0.000 0.457 185 A N 1.330 124.075 122.820 -0.125 0.000 1.908 185 A HA -0.099 4.221 4.320 0.000 0.000 0.218 185 A C 2.504 180.001 177.584 -0.146 0.000 1.181 185 A CA 2.465 54.396 52.037 -0.177 0.000 0.627 185 A CB -1.325 17.557 19.000 -0.198 0.000 0.818 185 A HN 0.886 nan 8.150 nan 0.000 0.445 186 S N -0.799 114.801 115.700 -0.167 0.000 2.402 186 S HA -0.095 4.375 4.470 0.000 0.000 0.229 186 S C 1.814 176.289 174.600 -0.208 0.000 1.021 186 S CA 1.231 59.315 58.200 -0.194 0.000 0.974 186 S CB -0.158 62.950 63.200 -0.154 0.000 0.800 186 S HN 0.432 nan 8.310 nan 0.000 0.484 187 K N 0.566 120.830 120.400 -0.226 0.000 2.116 187 K HA 0.201 4.521 4.320 0.000 0.000 0.203 187 K C 1.618 178.170 176.600 -0.081 0.000 1.052 187 K CA 0.632 56.794 56.287 -0.208 0.000 0.952 187 K CB -0.704 31.596 32.500 -0.333 0.000 0.729 187 K HN 0.441 nan 8.250 nan 0.000 0.446 188 F N 1.667 121.500 119.950 -0.194 0.000 2.102 188 F HA -0.161 4.366 4.527 0.000 0.000 0.298 188 F C 2.448 178.148 175.800 -0.167 0.000 1.105 188 F CA 1.276 59.193 58.000 -0.138 0.000 1.239 188 F CB -0.757 38.167 39.000 -0.127 0.000 0.991 188 F HN 0.009 nan 8.300 nan 0.000 0.474 189 A N 0.191 122.946 122.820 -0.108 0.000 1.917 189 A HA -0.204 4.116 4.320 0.000 0.000 0.219 189 A C 2.293 179.710 177.584 -0.279 0.000 1.182 189 A CA 1.752 53.528 52.037 -0.435 0.000 0.633 189 A CB -1.206 17.192 19.000 -1.004 0.000 0.819 189 A HN 0.404 nan 8.150 nan 0.000 0.448 190 L N -0.663 120.532 121.223 -0.046 0.000 2.042 190 L HA -0.232 4.108 4.340 0.000 0.000 0.210 190 L C 2.505 179.587 176.870 0.353 0.000 1.076 190 L CA 1.759 56.818 54.840 0.364 0.000 0.749 190 L CB -0.590 41.599 42.059 0.216 0.000 0.893 190 L HN 0.441 nan 8.230 nan 0.000 0.432 191 D N 0.035 120.506 120.400 0.118 0.000 2.084 191 D HA -0.153 4.487 4.640 0.000 0.000 0.194 191 D C 2.088 178.446 176.300 0.097 0.000 0.990 191 D CA 1.616 55.658 54.000 0.070 0.000 0.826 191 D CB -0.239 40.514 40.800 -0.078 0.000 0.971 191 D HN 0.215 nan 8.370 nan 0.000 0.453 192 G N -0.626 108.215 108.800 0.069 0.000 2.446 192 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 192 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 192 G C 1.687 176.632 174.900 0.074 0.000 1.168 192 G CA 0.790 45.924 45.100 0.056 0.000 0.771 192 G HN 0.368 nan 8.290 nan 0.000 0.551 193 F N 0.420 120.382 119.950 0.020 0.000 2.060 193 F HA 0.106 4.633 4.527 0.000 0.000 0.295 193 F C 2.342 178.052 175.800 -0.149 0.000 1.120 193 F CA 1.349 59.334 58.000 -0.025 0.000 1.205 193 F CB -0.162 38.918 39.000 0.133 0.000 0.986 193 F HN 0.101 nan 8.300 nan 0.000 0.470 194 F N 0.113 120.183 119.950 0.199 0.000 2.293 194 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 194 F C 2.571 178.311 175.800 -0.100 0.000 1.086 194 F CA 1.343 59.362 58.000 0.032 0.000 1.375 194 F CB -0.870 38.222 39.000 0.154 0.000 1.045 194 F HN -0.095 nan 8.300 nan 0.000 0.516 195 S N -1.091 114.651 115.700 0.070 0.000 2.414 195 S HA -0.112 4.358 4.470 0.000 0.000 0.227 195 S C 2.219 176.770 174.600 -0.082 0.000 1.022 195 S CA 1.129 59.333 58.200 0.008 0.000 0.958 195 S CB -0.235 62.980 63.200 0.025 0.000 0.797 195 S HN 0.246 nan 8.310 nan 0.000 0.493 196 S N 1.600 117.203 115.700 -0.161 0.000 2.371 196 S HA 0.067 4.537 4.470 0.000 0.000 0.224 196 S C 1.760 176.170 174.600 -0.316 0.000 1.029 196 S CA 0.615 58.688 58.200 -0.213 0.000 0.978 196 S CB -0.221 62.835 63.200 -0.241 0.000 0.833 196 S HN 0.321 nan 8.310 nan 0.000 0.466 197 I N 2.028 122.296 120.570 -0.504 0.000 2.226 197 I HA -0.111 4.059 4.170 0.000 0.000 0.245 197 I C 2.488 178.223 176.117 -0.635 0.000 1.100 197 I CA 1.234 62.129 61.300 -0.675 0.000 1.374 197 I CB -1.161 36.315 38.000 -0.873 0.000 1.057 197 I HN 0.292 nan 8.210 nan 0.000 0.413 198 R N 1.214 121.496 120.500 -0.364 0.000 2.091 198 R HA -0.192 4.148 4.340 0.000 0.000 0.238 198 R C 2.214 178.463 176.300 -0.084 0.000 1.136 198 R CA 1.353 57.348 56.100 -0.176 0.000 0.959 198 R CB 0.066 30.342 30.300 -0.040 0.000 0.856 198 R HN 0.218 nan 8.270 nan 0.000 0.437 199 K N 0.792 121.136 120.400 -0.094 0.000 2.057 199 K HA -0.156 4.164 4.320 0.000 0.000 0.207 199 K C 1.960 178.547 176.600 -0.023 0.000 1.049 199 K CA 1.714 57.977 56.287 -0.040 0.000 0.931 199 K CB -0.225 32.245 32.500 -0.049 0.000 0.714 199 K HN 0.465 nan 8.250 nan 0.000 0.440 200 E N -0.134 120.025 120.200 -0.069 0.000 2.072 200 E HA -0.164 4.186 4.350 0.000 0.000 0.191 200 E C 2.060 178.763 176.600 0.171 0.000 0.985 200 E CA 0.920 57.325 56.400 0.008 0.000 0.801 200 E CB -0.208 29.465 29.700 -0.045 0.000 0.750 200 E HN 0.249 nan 8.360 nan 0.000 0.452 201 Y N 1.263 121.550 120.300 -0.023 0.000 2.181 201 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 201 Y C 2.863 178.763 175.900 0.000 0.000 1.146 201 Y CA 1.192 59.288 58.100 -0.006 0.000 1.164 201 Y CB -1.102 37.364 38.460 0.008 0.000 0.982 201 Y HN 0.086 nan 8.280 nan 0.000 0.515 202 S N -0.980 114.822 115.700 0.170 0.000 2.402 202 S HA -0.095 4.375 4.470 0.000 0.000 0.229 202 S C 2.009 176.646 174.600 0.062 0.000 1.021 202 S CA 1.231 59.488 58.200 0.096 0.000 0.974 202 S CB -0.978 62.265 63.200 0.072 0.000 0.800 202 S HN 0.153 nan 8.310 nan 0.000 0.484 203 V N 1.576 121.525 119.914 0.059 0.000 2.649 203 V HA 0.051 4.171 4.120 0.000 0.000 0.248 203 V C 2.228 178.342 176.094 0.033 0.000 1.054 203 V CA 1.605 63.925 62.300 0.034 0.000 1.073 203 V CB -0.518 31.317 31.823 0.021 0.000 0.699 203 V HN 0.525 nan 8.190 nan 0.000 0.463 204 S N -0.482 115.250 115.700 0.053 0.000 2.575 204 S HA 0.150 4.620 4.470 0.000 0.000 0.215 204 S C 0.781 175.382 174.600 0.002 0.000 0.966 204 S CA -0.238 57.981 58.200 0.031 0.000 0.911 204 S CB 0.033 63.263 63.200 0.050 0.000 0.780 204 S HN 0.498 nan 8.310 nan 0.000 0.514 205 R N -0.213 120.293 120.500 0.010 0.000 3.776 205 R HA -0.112 4.228 4.340 0.000 0.000 0.312 205 R C -0.895 175.378 176.300 -0.046 0.000 1.181 205 R CA 0.224 56.318 56.100 -0.009 0.000 0.836 205 R CB -2.809 27.482 30.300 -0.014 0.000 1.324 205 R HN 0.272 nan 8.270 nan 0.000 0.501 206 V N 2.160 122.027 119.914 -0.077 0.000 2.339 206 V HA 0.070 4.190 4.120 0.000 0.000 0.261 206 V C 1.080 177.099 176.094 -0.126 0.000 1.058 206 V CA -0.264 61.904 62.300 -0.220 0.000 0.897 206 V CB 1.148 32.592 31.823 -0.631 0.000 1.052 206 V HN 0.151 nan 8.190 nan 0.000 0.480 207 N N 4.965 123.616 118.700 -0.081 0.000 3.243 207 N HA 0.129 4.869 4.740 0.000 0.000 0.310 207 N C -0.727 174.778 175.510 -0.008 0.000 1.313 207 N CA 0.119 53.157 53.050 -0.020 0.000 1.204 207 N CB 0.134 38.614 38.487 -0.012 0.000 1.483 207 N HN 0.429 nan 8.380 nan 0.000 0.553 208 V N 1.201 121.121 119.914 0.011 0.000 2.407 208 V HA 0.350 4.470 4.120 0.000 0.000 0.291 208 V C 0.065 176.259 176.094 0.168 0.000 1.018 208 V CA -0.997 61.343 62.300 0.066 0.000 0.842 208 V CB 1.335 33.184 31.823 0.042 0.000 0.996 208 V HN 0.494 nan 8.190 nan 0.000 0.426 209 S N 5.851 121.624 115.700 0.121 0.000 2.592 209 S HA 0.729 5.199 4.470 0.000 0.000 0.271 209 S C -0.515 174.160 174.600 0.125 0.000 1.326 209 S CA -0.507 57.764 58.200 0.118 0.000 1.024 209 S CB 1.061 64.305 63.200 0.074 0.000 0.921 209 S HN 0.519 nan 8.310 nan 0.000 0.527 210 I N 1.858 122.493 120.570 0.107 0.000 2.439 210 I HA 0.278 4.448 4.170 0.000 0.000 0.285 210 I C -0.593 175.540 176.117 0.026 0.000 1.021 210 I CA -0.401 60.950 61.300 0.086 0.000 1.091 210 I CB 2.162 40.245 38.000 0.139 0.000 1.242 210 I HN 0.627 nan 8.210 nan 0.000 0.439 211 T N 6.970 121.512 114.554 -0.021 0.000 2.772 211 T HA 0.431 4.781 4.350 0.000 0.000 0.288 211 T C -0.528 174.115 174.700 -0.094 0.000 0.994 211 T CA -0.365 61.703 62.100 -0.054 0.000 0.951 211 T CB 1.302 70.135 68.868 -0.057 0.000 0.933 211 T HN 0.220 nan 8.240 nan 0.000 0.447 212 L N 4.224 125.385 121.223 -0.103 0.000 2.264 212 L HA 0.534 4.874 4.340 0.000 0.000 0.289 212 L C -0.722 176.047 176.870 -0.168 0.000 1.044 212 L CA -0.446 54.322 54.840 -0.120 0.000 0.807 212 L CB 0.248 42.253 42.059 -0.090 0.000 1.192 212 L HN 0.726 nan 8.230 nan 0.000 0.425 213 C N 5.193 124.411 119.300 -0.136 0.000 2.239 213 C HA 0.476 4.936 4.460 0.000 0.000 0.325 213 C C 0.157 175.086 174.990 -0.101 0.000 1.231 213 C CA -1.113 57.824 59.018 -0.135 0.000 1.652 213 C CB 0.231 27.915 27.740 -0.094 0.000 2.284 213 C HN 0.544 nan 8.230 nan 0.000 0.499 214 V N 5.925 125.759 119.914 -0.133 0.000 2.339 214 V HA 0.267 4.387 4.120 0.000 0.000 0.261 214 V C -0.099 176.042 176.094 0.078 0.000 1.058 214 V CA -0.068 62.219 62.300 -0.021 0.000 0.897 214 V CB 0.144 31.989 31.823 0.037 0.000 1.052 214 V HN 0.586 nan 8.190 nan 0.000 0.480 215 L N 4.520 125.796 121.223 0.087 0.000 2.322 215 L HA 0.776 5.116 4.340 0.000 0.000 0.279 215 L C 0.931 177.874 176.870 0.122 0.000 1.036 215 L CA 0.475 55.400 54.840 0.141 0.000 0.807 215 L CB 1.363 43.495 42.059 0.122 0.000 1.226 215 L HN 0.620 nan 8.230 nan 0.000 0.433 216 G N 1.249 110.125 108.800 0.128 0.000 2.510 216 G HA2 0.405 4.365 3.960 0.000 0.000 0.280 216 G HA3 0.405 4.365 3.960 0.000 0.000 0.280 216 G C -0.670 174.268 174.900 0.063 0.000 1.386 216 G CA -0.720 44.422 45.100 0.069 0.000 1.047 216 G HN 0.518 nan 8.290 nan 0.000 0.527 217 L N 0.336 121.574 121.223 0.025 0.000 2.513 217 L HA 0.247 4.587 4.340 0.000 0.000 0.272 217 L C -0.309 176.594 176.870 0.054 0.000 1.187 217 L CA 0.067 54.916 54.840 0.015 0.000 0.895 217 L CB -0.003 42.052 42.059 -0.008 0.000 1.147 217 L HN 0.136 nan 8.230 nan 0.000 0.483 218 I N 4.176 124.779 120.570 0.055 0.000 2.530 218 I HA 0.159 4.329 4.170 0.000 0.000 0.297 218 I C 0.620 176.767 176.117 0.050 0.000 1.011 218 I CA -0.528 60.819 61.300 0.079 0.000 1.107 218 I CB 1.400 39.451 38.000 0.085 0.000 1.285 218 I HN 0.541 nan 8.210 nan 0.000 0.436 219 D N 2.941 123.376 120.400 0.059 0.000 2.387 219 D HA -0.080 4.560 4.640 0.000 0.000 0.257 219 D C 0.701 177.020 176.300 0.031 0.000 1.198 219 D CA 0.283 54.309 54.000 0.043 0.000 0.945 219 D CB 0.025 40.857 40.800 0.053 0.000 0.907 219 D HN 0.682 nan 8.370 nan 0.000 0.518 220 T N -3.609 110.960 114.554 0.024 0.000 2.860 220 T HA 0.041 4.391 4.350 0.000 0.000 0.299 220 T C 1.267 175.973 174.700 0.009 0.000 1.045 220 T CA -0.583 61.526 62.100 0.016 0.000 1.071 220 T CB 1.554 70.428 68.868 0.011 0.000 0.985 220 T HN 0.166 nan 8.240 nan 0.000 0.537 221 E N 0.761 120.966 120.200 0.007 0.000 2.058 221 E HA -0.202 4.148 4.350 0.000 0.000 0.194 221 E C 2.216 178.815 176.600 -0.002 0.000 0.997 221 E CA 1.907 58.310 56.400 0.004 0.000 0.801 221 E CB -0.473 29.229 29.700 0.004 0.000 0.746 221 E HN 0.951 nan 8.360 nan 0.000 0.450 222 T N -1.384 113.167 114.554 -0.004 0.000 2.777 222 T HA -0.026 4.324 4.350 0.000 0.000 0.266 222 T C 1.978 176.666 174.700 -0.021 0.000 1.040 222 T CA 1.182 63.276 62.100 -0.011 0.000 1.141 222 T CB -0.348 68.515 68.868 -0.008 0.000 0.868 222 T HN 0.219 nan 8.240 nan 0.000 0.444 223 A N 1.265 124.073 122.820 -0.022 0.000 1.898 223 A HA 0.163 4.483 4.320 0.000 0.000 0.216 223 A C 2.356 179.923 177.584 -0.027 0.000 1.181 223 A CA 1.694 53.710 52.037 -0.035 0.000 0.620 223 A CB -0.793 18.189 19.000 -0.029 0.000 0.819 223 A HN 0.426 nan 8.150 nan 0.000 0.442 224 M N -0.910 118.683 119.600 -0.012 0.000 2.213 224 M HA -0.040 4.440 4.480 0.000 0.000 0.263 224 M C 1.706 178.002 176.300 -0.007 0.000 1.062 224 M CA 1.527 56.824 55.300 -0.005 0.000 1.105 224 M CB -0.303 32.300 32.600 0.005 0.000 1.385 224 M HN 0.191 nan 8.290 nan 0.000 0.417 225 K N -0.855 119.539 120.400 -0.010 0.000 2.243 225 K HA 0.262 4.582 4.320 0.000 0.000 0.201 225 K C 1.816 178.406 176.600 -0.017 0.000 1.051 225 K CA 1.074 57.355 56.287 -0.010 0.000 0.970 225 K CB -0.478 32.017 32.500 -0.008 0.000 0.755 225 K HN 0.281 nan 8.250 nan 0.000 0.465 226 A N 0.313 123.117 122.820 -0.027 0.000 1.968 226 A HA -0.069 4.251 4.320 0.000 0.000 0.217 226 A C 1.898 179.459 177.584 -0.037 0.000 1.169 226 A CA 1.628 53.643 52.037 -0.036 0.000 0.638 226 A CB -0.433 18.534 19.000 -0.055 0.000 0.812 226 A HN 0.133 nan 8.150 nan 0.000 0.446 227 V N -2.941 116.950 119.914 -0.039 0.000 3.647 227 V HA 0.207 4.327 4.120 0.000 0.000 0.279 227 V C 0.991 177.063 176.094 -0.037 0.000 1.314 227 V CA 0.380 62.654 62.300 -0.044 0.000 1.125 227 V CB -0.997 30.793 31.823 -0.054 0.000 0.907 227 V HN 0.331 nan 8.190 nan 0.000 0.434 228 S N 1.866 117.556 115.700 -0.017 0.000 2.673 228 S HA 0.337 4.807 4.470 0.000 0.000 0.308 228 S C 1.553 176.157 174.600 0.007 0.000 1.246 228 S CA 1.155 59.356 58.200 0.002 0.000 1.077 228 S CB -0.607 62.597 63.200 0.007 0.000 0.814 228 S HN 2.165 nan 8.310 nan 0.000 0.503 229 G N 4.054 112.874 108.800 0.033 0.000 2.155 229 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 229 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 229 G C 0.471 175.371 174.900 -0.001 0.000 0.983 229 G CA 0.678 45.818 45.100 0.067 0.000 0.676 229 G HN 0.733 nan 8.290 nan 0.000 0.528 230 I N -1.585 118.909 120.570 -0.126 0.000 3.746 230 I HA 0.182 4.352 4.170 0.000 0.000 0.262 230 I C 0.653 176.537 176.117 -0.388 0.000 1.153 230 I CA 0.061 61.255 61.300 -0.177 0.000 1.395 230 I CB 0.455 38.416 38.000 -0.066 0.000 1.589 230 I HN -0.035 nan 8.210 nan 0.000 0.441 231 V N 2.917 122.652 119.914 -0.299 0.000 2.407 231 V HA 0.244 4.364 4.120 0.000 0.000 0.278 231 V C -0.541 175.371 176.094 -0.303 0.000 1.037 231 V CA -0.439 61.715 62.300 -0.243 0.000 0.900 231 V CB 0.761 32.544 31.823 -0.068 0.000 0.983 231 V HN 0.254 nan 8.190 nan 0.000 0.459 232 H N 5.439 124.545 119.070 0.061 0.000 2.482 232 H HA 0.500 5.056 4.556 -0.000 0.000 0.231 232 H C -0.337 175.010 175.328 0.032 0.000 1.612 232 H CA -0.366 55.704 56.048 0.037 0.000 1.279 232 H CB 0.621 30.400 29.762 0.028 0.000 1.562 232 H HN 0.378 nan 8.280 nan 0.000 0.553 233 M N 1.031 120.690 119.600 0.099 0.000 2.619 233 M HA 0.216 4.696 4.480 0.000 0.000 0.297 233 M C -0.270 176.055 176.300 0.043 0.000 1.229 233 M CA -0.814 54.525 55.300 0.064 0.000 0.860 233 M CB 2.802 35.430 32.600 0.047 0.000 1.741 233 M HN 0.374 nan 8.290 nan 0.000 0.462 234 Q N 1.701 121.517 119.800 0.027 0.000 2.297 234 Q HA 0.537 4.877 4.340 0.000 0.000 0.267 234 Q C -0.824 175.187 176.000 0.018 0.000 1.006 234 Q CA -0.219 55.595 55.803 0.019 0.000 0.896 234 Q CB 0.823 29.564 28.738 0.005 0.000 1.186 234 Q HN 0.702 nan 8.270 nan 0.000 0.392 235 A N 3.461 126.296 122.820 0.026 0.000 2.320 235 A HA 0.603 4.923 4.320 0.000 0.000 0.287 235 A C -0.243 177.370 177.584 0.049 0.000 1.181 235 A CA -0.082 51.975 52.037 0.035 0.000 0.831 235 A CB 0.623 19.643 19.000 0.034 0.000 1.102 235 A HN 0.874 nan 8.150 nan 0.000 0.513 236 A N 4.519 127.383 122.820 0.073 0.000 2.332 236 A HA 0.664 4.984 4.320 0.000 0.000 0.258 236 A C -2.245 175.436 177.584 0.162 0.000 1.087 236 A CA -1.539 50.570 52.037 0.120 0.000 0.802 236 A CB -0.184 18.916 19.000 0.168 0.000 1.042 236 A HN 0.675 nan 8.150 nan 0.000 0.489 237 P HA 0.083 nan 4.420 nan 0.000 0.271 237 P C 0.041 177.415 177.300 0.123 0.000 1.220 237 P CA -0.143 63.037 63.100 0.134 0.000 0.768 237 P CB 0.901 32.676 31.700 0.125 0.000 0.848 238 K N 2.489 122.936 120.400 0.078 0.000 2.148 238 K HA -0.199 4.121 4.320 0.000 0.000 0.204 238 K C 1.624 178.246 176.600 0.036 0.000 1.050 238 K CA 1.192 57.505 56.287 0.043 0.000 0.942 238 K CB -0.331 32.190 32.500 0.034 0.000 0.724 238 K HN 0.193 nan 8.250 nan 0.000 0.446 239 E N 1.905 122.148 120.200 0.071 0.000 2.038 239 E HA -0.233 4.117 4.350 0.000 0.000 0.195 239 E C 2.039 178.735 176.600 0.160 0.000 1.000 239 E CA 1.802 58.277 56.400 0.125 0.000 0.803 239 E CB -0.081 29.685 29.700 0.111 0.000 0.750 239 E HN 0.519 nan 8.360 nan 0.000 0.448 240 E N -0.703 119.542 120.200 0.075 0.000 2.106 240 E HA -0.183 4.167 4.350 0.000 0.000 0.192 240 E C 2.146 178.580 176.600 -0.277 0.000 0.984 240 E CA 1.072 57.467 56.400 -0.007 0.000 0.806 240 E CB -0.275 29.491 29.700 0.110 0.000 0.750 240 E HN 0.453 nan 8.360 nan 0.000 0.458 241 C N 0.408 119.467 119.300 -0.401 0.000 2.413 241 C HA -0.055 4.405 4.460 0.000 0.000 0.276 241 C C 2.886 177.622 174.990 -0.423 0.000 1.236 241 C CA 1.457 60.004 59.018 -0.784 0.000 1.735 241 C CB -1.133 26.356 27.740 -0.418 0.000 2.031 241 C HN 0.583 nan 8.230 nan 0.000 0.474 242 A N 0.021 122.732 122.820 -0.181 0.000 1.933 242 A HA -0.086 4.234 4.320 0.000 0.000 0.218 242 A C 2.327 179.814 177.584 -0.161 0.000 1.175 242 A CA 1.814 53.803 52.037 -0.080 0.000 0.628 242 A CB -0.816 18.240 19.000 0.092 0.000 0.814 242 A HN 0.736 nan 8.150 nan 0.000 0.444 243 L N -0.663 120.383 121.223 -0.294 0.000 2.027 243 L HA -0.150 4.190 4.340 0.000 0.000 0.206 243 L C 2.518 179.151 176.870 -0.394 0.000 1.074 243 L CA 1.583 56.110 54.840 -0.522 0.000 0.745 243 L CB -0.393 41.310 42.059 -0.593 0.000 0.898 243 L HN 0.395 nan 8.230 nan 0.000 0.433 244 E N 0.142 120.132 120.200 -0.350 0.000 2.110 244 E HA -0.214 4.136 4.350 0.000 0.000 0.193 244 E C 2.175 178.621 176.600 -0.257 0.000 0.988 244 E CA 1.216 57.438 56.400 -0.297 0.000 0.804 244 E CB -0.172 29.372 29.700 -0.260 0.000 0.745 244 E HN 0.589 nan 8.360 nan 0.000 0.458 245 I N 0.966 121.391 120.570 -0.240 0.000 2.179 245 I HA -0.259 3.911 4.170 0.000 0.000 0.242 245 I C 2.266 178.287 176.117 -0.160 0.000 1.088 245 I CA 0.699 61.896 61.300 -0.173 0.000 1.357 245 I CB -0.268 37.649 38.000 -0.139 0.000 1.051 245 I HN 0.061 nan 8.210 nan 0.000 0.409 246 I N 1.231 121.695 120.570 -0.177 0.000 2.127 246 I HA -0.291 3.879 4.170 0.000 0.000 0.241 246 I C 2.462 178.461 176.117 -0.197 0.000 1.075 246 I CA 1.823 63.038 61.300 -0.141 0.000 1.334 246 I CB -1.302 36.621 38.000 -0.128 0.000 1.040 246 I HN 0.272 nan 8.210 nan 0.000 0.405 247 K N 0.704 120.851 120.400 -0.422 0.000 2.032 247 K HA -0.143 4.177 4.320 0.000 0.000 0.209 247 K C 2.195 178.634 176.600 -0.269 0.000 1.048 247 K CA 1.586 57.469 56.287 -0.673 0.000 0.927 247 K CB -0.692 31.266 32.500 -0.903 0.000 0.712 247 K HN 0.454 nan 8.250 nan 0.000 0.441 248 G N 0.730 109.413 108.800 -0.196 0.000 2.432 248 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 248 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 248 G C 1.538 176.405 174.900 -0.056 0.000 1.135 248 G CA 0.953 45.990 45.100 -0.104 0.000 0.767 248 G HN 0.430 nan 8.290 nan 0.000 0.550 249 G N 0.908 109.674 108.800 -0.057 0.000 2.394 249 G HA2 0.130 4.090 3.960 0.000 0.000 0.215 249 G HA3 0.130 4.090 3.960 0.000 0.000 0.215 249 G C 2.029 176.947 174.900 0.029 0.000 1.165 249 G CA 1.349 46.438 45.100 -0.017 0.000 0.784 249 G HN 0.580 nan 8.290 nan 0.000 0.535 250 A N 0.652 123.511 122.820 0.065 0.000 1.902 250 A HA 0.134 4.454 4.320 0.000 0.000 0.217 250 A C 2.270 179.936 177.584 0.137 0.000 1.181 250 A CA 0.996 53.123 52.037 0.150 0.000 0.623 250 A CB -0.362 18.852 19.000 0.357 0.000 0.818 250 A HN 0.338 nan 8.150 nan 0.000 0.443 251 L N -1.689 119.608 121.223 0.123 0.000 2.610 251 L HA 0.043 4.383 4.340 0.000 0.000 0.232 251 L C 0.513 177.418 176.870 0.060 0.000 1.149 251 L CA 0.228 55.128 54.840 0.101 0.000 0.872 251 L CB -0.249 41.864 42.059 0.090 0.000 0.992 251 L HN 0.421 nan 8.230 nan 0.000 0.447 252 R N -0.022 120.506 120.500 0.047 0.000 3.531 252 R HA -0.180 4.160 4.340 0.000 0.000 0.280 252 R C -0.129 176.188 176.300 0.029 0.000 1.130 252 R CA 0.305 56.428 56.100 0.039 0.000 0.757 252 R CB -2.092 28.236 30.300 0.047 0.000 1.218 252 R HN 0.497 nan 8.270 nan 0.000 0.454 253 Q N 0.631 120.438 119.800 0.012 0.000 2.314 253 Q HA 0.044 4.384 4.340 0.000 0.000 0.258 253 Q C 0.927 176.920 176.000 -0.012 0.000 0.954 253 Q CA -0.082 55.722 55.803 0.002 0.000 0.890 253 Q CB 0.788 29.517 28.738 -0.015 0.000 1.210 253 Q HN 0.261 nan 8.270 nan 0.000 0.410 254 E N 1.746 121.945 120.200 -0.002 0.000 2.110 254 E HA -0.167 4.183 4.350 0.000 0.000 0.193 254 E C -0.090 176.473 176.600 -0.062 0.000 0.988 254 E CA 1.003 57.398 56.400 -0.008 0.000 0.804 254 E CB 0.241 29.951 29.700 0.017 0.000 0.745 254 E HN 0.575 nan 8.360 nan 0.000 0.458 255 E N -0.090 120.046 120.200 -0.106 0.000 2.331 255 E HA 0.467 4.817 4.350 0.000 0.000 0.275 255 E C -1.202 175.189 176.600 -0.348 0.000 0.895 255 E CA -0.630 55.605 56.400 -0.274 0.000 0.753 255 E CB 2.258 31.739 29.700 -0.366 0.000 1.216 255 E HN -0.209 nan 8.360 nan 0.000 0.434 256 V N 2.779 122.441 119.914 -0.420 0.000 2.448 256 V HA 0.331 4.451 4.120 0.000 0.000 0.295 256 V C -1.448 174.417 176.094 -0.383 0.000 1.025 256 V CA -0.686 61.445 62.300 -0.281 0.000 0.859 256 V CB 0.833 32.567 31.823 -0.147 0.000 0.988 256 V HN 0.584 nan 8.190 nan 0.000 0.431 257 Y N 4.512 124.842 120.300 0.050 0.000 2.328 257 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 257 Y C -0.616 175.359 175.900 0.124 0.000 0.966 257 Y CA -0.811 57.325 58.100 0.061 0.000 1.136 257 Y CB 1.555 40.030 38.460 0.025 0.000 1.170 257 Y HN 0.648 nan 8.280 nan 0.000 0.470 258 Y N 3.049 123.419 120.300 0.116 0.000 2.315 258 Y HA 0.513 5.063 4.550 -0.000 0.000 0.324 258 Y C -1.618 174.322 175.900 0.066 0.000 1.062 258 Y CA -0.923 57.218 58.100 0.068 0.000 1.159 258 Y CB 1.339 39.812 38.460 0.022 0.000 1.145 258 Y HN 0.737 nan 8.280 nan 0.000 0.442 259 D N 1.773 121.963 120.400 -0.351 0.000 2.736 259 D HA 0.253 4.893 4.640 0.000 0.000 0.223 259 D C 0.253 176.354 176.300 -0.331 0.000 1.231 259 D CA -0.013 53.839 54.000 -0.246 0.000 0.818 259 D CB 1.935 42.703 40.800 -0.054 0.000 1.587 259 D HN 0.373 nan 8.370 nan 0.000 0.463 260 S N 1.053 116.613 115.700 -0.233 0.000 2.447 260 S HA -0.036 4.434 4.470 0.000 0.000 0.233 260 S C 1.056 175.601 174.600 -0.092 0.000 1.006 260 S CA 0.278 58.377 58.200 -0.169 0.000 0.957 260 S CB -0.113 63.034 63.200 -0.087 0.000 0.773 260 S HN 0.313 nan 8.310 nan 0.000 0.507 261 S N 0.111 115.779 115.700 -0.053 0.000 2.525 261 S HA 0.489 4.959 4.470 0.000 0.000 0.278 261 S C 0.710 175.333 174.600 0.038 0.000 1.234 261 S CA -0.845 57.356 58.200 0.001 0.000 1.058 261 S CB 0.736 63.953 63.200 0.029 0.000 0.983 261 S HN 0.204 nan 8.310 nan 0.000 0.495 262 L N 4.120 125.396 121.223 0.088 0.000 2.156 262 L HA 0.167 4.507 4.340 0.000 0.000 0.208 262 L C 1.704 178.697 176.870 0.205 0.000 1.095 262 L CA 1.235 56.150 54.840 0.125 0.000 0.770 262 L CB -0.694 41.454 42.059 0.149 0.000 0.914 262 L HN 0.740 nan 8.230 nan 0.000 0.439 263 W N -0.000 121.279 121.300 -0.034 0.000 2.381 263 W HA -0.096 4.564 4.660 0.000 0.000 0.301 263 W C 2.696 179.195 176.519 -0.034 0.000 1.205 263 W CA 1.451 58.778 57.345 -0.030 0.000 1.285 263 W CB -1.175 28.275 29.460 -0.017 0.000 1.133 263 W HN 0.025 nan 8.180 nan 0.000 0.521 264 T N -0.710 113.965 114.554 0.201 0.000 2.777 264 T HA -0.165 4.185 4.350 0.000 0.000 0.266 264 T C 1.690 176.407 174.700 0.028 0.000 1.040 264 T CA 2.165 64.327 62.100 0.104 0.000 1.141 264 T CB -0.667 68.251 68.868 0.083 0.000 0.868 264 T HN 0.025 nan 8.240 nan 0.000 0.444 265 T N 2.209 116.771 114.554 0.013 0.000 2.759 265 T HA -0.048 4.302 4.350 0.000 0.000 0.269 265 T C 1.844 176.463 174.700 -0.135 0.000 1.042 265 T CA 0.870 62.945 62.100 -0.041 0.000 1.140 265 T CB -0.346 68.510 68.868 -0.020 0.000 0.864 265 T HN 0.123 nan 8.240 nan 0.000 0.455 266 L N 0.569 121.728 121.223 -0.108 0.000 2.068 266 L HA 0.236 4.576 4.340 0.000 0.000 0.204 266 L C 2.035 178.796 176.870 -0.182 0.000 1.076 266 L CA 1.473 56.214 54.840 -0.165 0.000 0.753 266 L CB -0.503 41.453 42.059 -0.173 0.000 0.910 266 L HN 0.196 nan 8.230 nan 0.000 0.439 267 L N -0.713 120.431 121.223 -0.131 0.000 2.456 267 L HA -0.120 4.220 4.340 0.000 0.000 0.224 267 L C 2.169 178.985 176.870 -0.091 0.000 1.148 267 L CA 0.387 55.164 54.840 -0.104 0.000 0.825 267 L CB -0.311 41.719 42.059 -0.048 0.000 0.937 267 L HN 0.321 nan 8.230 nan 0.000 0.450 268 I N -0.357 120.142 120.570 -0.119 0.000 3.111 268 I HA -0.052 4.118 4.170 0.000 0.000 0.272 268 I C 1.424 177.424 176.117 -0.195 0.000 1.268 268 I CA 0.497 61.737 61.300 -0.100 0.000 1.467 268 I CB -0.165 37.810 38.000 -0.041 0.000 1.087 268 I HN 0.052 nan 8.210 nan 0.000 0.467 269 R N 0.602 120.904 120.500 -0.330 0.000 2.560 269 R HA 0.221 4.561 4.340 0.000 0.000 0.270 269 R C 0.128 176.345 176.300 -0.139 0.000 1.074 269 R CA -0.204 55.693 56.100 -0.338 0.000 1.140 269 R CB 0.227 30.288 30.300 -0.399 0.000 1.073 269 R HN 0.156 nan 8.270 nan 0.000 0.527 270 N N 2.045 120.702 118.700 -0.071 0.000 2.804 270 N HA 0.167 4.907 4.740 0.000 0.000 0.251 270 N C -1.853 173.638 175.510 -0.032 0.000 1.250 270 N CA -1.592 51.435 53.050 -0.038 0.000 0.820 270 N CB 1.024 39.507 38.487 -0.008 0.000 1.156 270 N HN 0.371 nan 8.380 nan 0.000 0.512 271 P HA -0.107 nan 4.420 nan 0.000 0.218 271 P C 0.922 178.200 177.300 -0.037 0.000 1.148 271 P CA 1.067 64.138 63.100 -0.047 0.000 0.822 271 P CB 0.431 32.094 31.700 -0.061 0.000 0.784 272 S N 0.121 115.800 115.700 -0.034 0.000 2.368 272 S HA -0.121 4.349 4.470 0.000 0.000 0.224 272 S C 2.178 176.760 174.600 -0.029 0.000 1.029 272 S CA 1.030 59.211 58.200 -0.032 0.000 0.988 272 S CB -0.646 62.539 63.200 -0.026 0.000 0.838 272 S HN 0.226 nan 8.310 nan 0.000 0.462 273 R N 1.535 122.027 120.500 -0.014 0.000 2.075 273 R HA -0.016 4.324 4.340 0.000 0.000 0.232 273 R C 1.992 178.294 176.300 0.003 0.000 1.126 273 R CA 1.175 57.273 56.100 -0.002 0.000 0.963 273 R CB -0.079 30.230 30.300 0.015 0.000 0.858 273 R HN 0.230 nan 8.270 nan 0.000 0.435 274 K N 0.390 120.795 120.400 0.008 0.000 2.057 274 K HA -0.127 4.193 4.320 0.000 0.000 0.207 274 K C 2.159 178.778 176.600 0.032 0.000 1.049 274 K CA 1.534 57.837 56.287 0.026 0.000 0.931 274 K CB -0.180 32.326 32.500 0.010 0.000 0.714 274 K HN 0.294 nan 8.250 nan 0.000 0.440 275 I N 1.004 121.571 120.570 -0.005 0.000 2.142 275 I HA -0.288 3.882 4.170 0.000 0.000 0.240 275 I C 2.462 178.564 176.117 -0.025 0.000 1.078 275 I CA 0.726 62.026 61.300 -0.000 0.000 1.343 275 I CB -0.332 37.649 38.000 -0.032 0.000 1.046 275 I HN 0.058 nan 8.210 nan 0.000 0.405 276 L N 1.057 122.212 121.223 -0.113 0.000 2.043 276 L HA -0.247 4.093 4.340 0.000 0.000 0.212 276 L C 2.355 178.977 176.870 -0.414 0.000 1.075 276 L CA 1.960 56.613 54.840 -0.312 0.000 0.752 276 L CB -0.671 41.226 42.059 -0.270 0.000 0.891 276 L HN 0.224 nan 8.230 nan 0.000 0.432 277 E N -1.566 118.561 120.200 -0.123 0.000 2.072 277 E HA -0.236 4.114 4.350 0.000 0.000 0.190 277 E C 2.063 178.698 176.600 0.058 0.000 0.982 277 E CA 1.278 57.688 56.400 0.017 0.000 0.803 277 E CB -0.320 29.429 29.700 0.082 0.000 0.755 277 E HN 0.523 nan 8.360 nan 0.000 0.453 278 F N 1.618 121.540 119.950 -0.046 0.000 2.126 278 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 278 F C 1.879 177.667 175.800 -0.021 0.000 1.096 278 F CA 1.239 59.228 58.000 -0.019 0.000 1.255 278 F CB -0.085 38.900 39.000 -0.026 0.000 0.997 278 F HN -0.079 nan 8.300 nan 0.000 0.479 279 L N -1.175 120.038 121.223 -0.015 0.000 2.046 279 L HA -0.262 4.078 4.340 0.000 0.000 0.208 279 L C 2.396 179.228 176.870 -0.064 0.000 1.077 279 L CA 1.090 55.874 54.840 -0.093 0.000 0.747 279 L CB -0.942 41.053 42.059 -0.106 0.000 0.896 279 L HN 0.150 nan 8.230 nan 0.000 0.432 280 Y N 0.432 120.691 120.300 -0.067 0.000 2.163 280 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 280 Y C 2.338 178.171 175.900 -0.111 0.000 1.136 280 Y CA 0.139 58.197 58.100 -0.069 0.000 1.147 280 Y CB -1.135 37.302 38.460 -0.038 0.000 0.987 280 Y HN 0.236 nan 8.280 nan 0.000 0.509 281 S N 0.000 115.713 115.700 0.022 0.000 2.498 281 S HA 0.000 4.470 4.470 0.000 0.000 0.327 281 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 281 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517