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 1r1z_1_B DATA FIRST_RESID 25 DATA SEQUENCE HHHHSSGLVP RGSHMAGTQA XXXXXXHRRF EYKYSFKGPH LVQSDGTVPF DATA SEQUENCE WAHAGNAIPS ADQIRIAPSL KSQRGSVWTK TKAAFENWEV EVTFRVTGRG DATA SEQUENCE RIGADGLAIW YTENQGLDGP VFGSADMWNG VGIFFDSFDN DGKKNNPAIV DATA SEQUENCE VVGNNGQINY DHQNDGATQA LAScQRDFRN KPYPVRAKIT YYQKTLTVMI DATA SEQUENCE NNGFTPDKND YEFcAKVENM VIPTQGHFGI SAATGGLADD HDVLSFLTFQ DATA SEQUENCE LTE 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 25 H HA 0.000 nan 4.556 nan 0.000 0.296 25 H C 0.000 175.451 175.328 0.206 0.000 0.993 25 H CA 0.000 56.097 56.048 0.082 0.000 1.023 25 H CB 0.000 29.807 29.762 0.074 0.000 1.292 26 H N 2.151 121.260 119.070 0.066 0.000 4.624 26 H HA -0.147 4.409 4.556 0.001 0.000 0.308 26 H C -1.765 173.580 175.328 0.028 0.000 0.677 26 H CA -0.118 55.949 56.048 0.032 0.000 0.838 26 H CB -1.074 28.713 29.762 0.040 0.000 1.079 26 H HN 0.730 nan 8.280 nan 0.000 0.326 27 H N 3.590 122.528 119.070 -0.220 0.000 2.790 27 H HA 0.063 4.619 4.556 0.001 0.000 0.358 27 H C 0.778 175.931 175.328 -0.291 0.000 1.103 27 H CA 0.404 56.345 56.048 -0.178 0.000 1.426 27 H CB 0.499 30.238 29.762 -0.037 0.000 1.424 27 H HN 0.499 nan 8.280 nan 0.000 0.599 28 H N 1.597 120.667 119.070 -0.001 0.000 2.886 28 H HA -0.014 4.542 4.556 0.001 0.000 0.329 28 H C 0.418 175.753 175.328 0.013 0.000 1.044 28 H CA 0.537 56.566 56.048 -0.032 0.000 1.456 28 H CB 1.003 30.775 29.762 0.017 0.000 1.464 28 H HN 0.521 nan 8.280 nan 0.000 0.573 29 S N 1.700 117.587 115.700 0.312 0.000 2.539 29 S HA -0.036 4.434 4.470 0.001 0.000 0.226 29 S C 1.015 175.737 174.600 0.205 0.000 1.054 29 S CA -0.079 58.238 58.200 0.194 0.000 0.910 29 S CB 0.416 63.701 63.200 0.141 0.000 0.818 29 S HN 0.542 nan 8.310 nan 0.000 0.490 30 S N 1.901 117.795 115.700 0.324 0.000 4.120 30 S HA 0.557 5.027 4.470 0.001 0.000 0.196 30 S C -0.064 174.632 174.600 0.160 0.000 1.447 30 S CA -0.266 58.064 58.200 0.216 0.000 0.939 30 S CB -0.709 62.633 63.200 0.235 0.000 1.496 30 S HN 0.481 nan 8.310 nan 0.000 0.460 31 G N 2.687 111.533 108.800 0.076 0.000 2.753 31 G HA2 0.505 4.466 3.960 0.001 0.000 0.297 31 G HA3 0.505 4.466 3.960 0.001 0.000 0.297 31 G C -0.694 174.200 174.900 -0.010 0.000 1.430 31 G CA -0.994 44.080 45.100 -0.043 0.000 1.040 31 G HN 0.615 nan 8.290 nan 0.000 0.530 32 L N 1.158 122.395 121.223 0.024 0.000 2.466 32 L HA 0.516 4.856 4.340 0.001 0.000 0.257 32 L C 1.736 178.605 176.870 -0.002 0.000 1.189 32 L CA -1.014 53.844 54.840 0.030 0.000 0.813 32 L CB 0.315 42.412 42.059 0.063 0.000 1.118 32 L HN 0.385 nan 8.230 nan 0.000 0.471 33 V N -2.918 117.002 119.914 0.010 0.000 2.343 33 V HA -0.073 4.047 4.120 0.001 0.000 0.247 33 V C -0.411 175.694 176.094 0.018 0.000 1.051 33 V CA 1.108 63.411 62.300 0.005 0.000 1.036 33 V CB -2.401 29.427 31.823 0.007 0.000 0.654 33 V HN 0.798 nan 8.190 nan 0.000 0.451 34 P HA -0.090 nan 4.420 nan 0.000 0.217 34 P C 1.861 179.227 177.300 0.109 0.000 1.150 34 P CA 1.381 64.515 63.100 0.057 0.000 0.832 34 P CB -0.143 31.586 31.700 0.049 0.000 0.787 35 R N -0.852 119.705 120.500 0.095 0.000 2.119 35 R HA 0.046 4.387 4.340 0.001 0.000 0.222 35 R C 2.428 178.716 176.300 -0.020 0.000 1.088 35 R CA 1.351 57.511 56.100 0.099 0.000 0.984 35 R CB -1.278 29.070 30.300 0.078 0.000 0.884 35 R HN 0.231 nan 8.270 nan 0.000 0.447 36 G N 0.243 109.007 108.800 -0.060 0.000 2.446 36 G HA2 -0.318 3.642 3.960 0.001 0.000 0.217 36 G HA3 -0.318 3.642 3.960 0.001 0.000 0.217 36 G C 1.498 176.401 174.900 0.005 0.000 1.168 36 G CA 1.110 46.176 45.100 -0.056 0.000 0.771 36 G HN 0.311 nan 8.290 nan 0.000 0.551 37 S N -0.360 115.364 115.700 0.039 0.000 2.348 37 S HA -0.220 4.251 4.470 0.001 0.000 0.221 37 S C 2.225 176.897 174.600 0.119 0.000 1.033 37 S CA 1.662 59.898 58.200 0.060 0.000 1.010 37 S CB -0.564 62.668 63.200 0.053 0.000 0.891 37 S HN 0.584 nan 8.310 nan 0.000 0.442 38 H N 1.272 120.358 119.070 0.028 0.000 2.321 38 H HA -0.040 4.517 4.556 0.001 0.000 0.295 38 H C 1.241 176.593 175.328 0.041 0.000 1.102 38 H CA 1.975 58.057 56.048 0.056 0.000 1.266 38 H CB -0.326 29.491 29.762 0.092 0.000 1.363 38 H HN 0.352 nan 8.280 nan 0.000 0.492 39 M N -0.091 119.548 119.600 0.065 0.000 2.637 39 M HA 0.265 4.746 4.480 0.001 0.000 0.286 39 M C 1.905 178.151 176.300 -0.091 0.000 1.246 39 M CA 0.392 55.647 55.300 -0.076 0.000 0.978 39 M CB -0.166 32.382 32.600 -0.087 0.000 1.417 39 M HN 0.308 nan 8.290 nan 0.000 0.487 40 A N 0.919 123.731 122.820 -0.012 0.000 1.883 40 A HA -0.053 4.267 4.320 0.001 0.000 0.217 40 A C 2.220 179.785 177.584 -0.032 0.000 1.186 40 A CA 2.207 54.236 52.037 -0.013 0.000 0.624 40 A CB -1.190 17.816 19.000 0.011 0.000 0.822 40 A HN 0.552 nan 8.150 nan 0.000 0.444 41 G N -1.588 107.191 108.800 -0.034 0.000 2.498 41 G HA2 -0.045 3.915 3.960 0.001 0.000 0.219 41 G HA3 -0.045 3.915 3.960 0.001 0.000 0.219 41 G C 1.349 176.214 174.900 -0.060 0.000 1.119 41 G CA 1.633 46.713 45.100 -0.034 0.000 0.766 41 G HN 0.506 nan 8.290 nan 0.000 0.552 42 T N 0.088 114.543 114.554 -0.165 0.000 3.031 42 T HA 0.029 4.379 4.350 0.001 0.000 0.254 42 T C 2.319 176.905 174.700 -0.190 0.000 1.060 42 T CA 0.520 62.440 62.100 -0.299 0.000 1.135 42 T CB 0.067 68.400 68.868 -0.891 0.000 0.896 42 T HN 0.211 nan 8.240 nan 0.000 0.472 43 Q N 1.188 120.921 119.800 -0.112 0.000 2.137 43 Q HA 0.261 4.601 4.340 0.001 0.000 0.198 43 Q C 1.536 177.626 176.000 0.149 0.000 0.960 43 Q CA 0.534 56.405 55.803 0.113 0.000 0.847 43 Q CB -0.256 28.573 28.738 0.151 0.000 0.915 43 Q HN 0.540 nan 8.270 nan 0.000 0.448 52 R N 2.010 122.616 120.500 0.176 0.000 2.265 52 R HA 0.401 4.742 4.340 0.001 0.000 0.319 52 R C 0.050 176.468 176.300 0.197 0.000 1.006 52 R CA -0.468 55.719 56.100 0.145 0.000 0.880 52 R CB 2.120 32.421 30.300 0.002 0.000 1.077 52 R HN 0.127 nan 8.270 nan 0.000 0.454 53 R N 4.020 124.650 120.500 0.217 0.000 2.439 53 R HA 0.169 4.509 4.340 0.001 0.000 0.310 53 R C -1.063 175.365 176.300 0.212 0.000 0.955 53 R CA -0.670 55.520 56.100 0.151 0.000 0.853 53 R CB 0.885 31.189 30.300 0.007 0.000 1.171 53 R HN 0.418 nan 8.270 nan 0.000 0.449 54 F N 3.916 123.907 119.950 0.070 0.000 2.578 54 F HA 0.077 4.605 4.527 0.001 0.000 0.381 54 F C 0.057 175.802 175.800 -0.091 0.000 1.069 54 F CA 0.127 58.005 58.000 -0.204 0.000 1.231 54 F CB 0.733 39.656 39.000 -0.130 0.000 1.086 54 F HN 0.442 nan 8.300 nan 0.000 0.564 55 E N 7.662 127.402 120.200 -0.768 0.000 2.206 55 E HA -0.056 4.295 4.350 0.001 0.000 0.244 55 E C 0.801 176.958 176.600 -0.738 0.000 1.055 55 E CA -0.199 55.938 56.400 -0.439 0.000 0.970 55 E CB -0.080 29.579 29.700 -0.067 0.000 1.256 55 E HN 0.940 nan 8.360 nan 0.000 0.456 56 Y N 3.024 122.621 120.300 -1.171 0.000 2.132 56 Y HA -0.345 4.206 4.550 0.001 0.000 0.280 56 Y C 1.589 177.206 175.900 -0.473 0.000 1.193 56 Y CA 1.600 59.181 58.100 -0.865 0.000 1.157 56 Y CB 0.396 38.477 38.460 -0.631 0.000 0.966 56 Y HN 0.079 nan 8.280 nan 0.000 0.511 57 K N -0.277 119.691 120.400 -0.720 0.000 2.486 57 K HA -0.085 4.236 4.320 0.001 0.000 0.194 57 K C -0.245 175.840 176.600 -0.860 0.000 1.033 57 K CA 0.865 56.480 56.287 -1.121 0.000 1.004 57 K CB -0.221 31.677 32.500 -1.002 0.000 0.798 57 K HN 0.517 nan 8.250 nan 0.000 0.495 58 Y N -0.174 120.052 120.300 -0.123 0.000 2.734 58 Y HA 0.270 4.820 4.550 0.001 0.000 0.278 58 Y C 0.144 176.256 175.900 0.354 0.000 1.108 58 Y CA -0.440 57.679 58.100 0.032 0.000 1.211 58 Y CB 0.862 39.365 38.460 0.072 0.000 1.182 58 Y HN -0.243 nan 8.280 nan 0.000 0.547 59 S N 0.605 116.646 115.700 0.568 0.000 2.588 59 S HA 0.788 5.258 4.470 0.001 0.000 0.275 59 S C -1.287 173.593 174.600 0.467 0.000 1.130 59 S CA -0.706 57.777 58.200 0.471 0.000 0.855 59 S CB 2.025 65.391 63.200 0.276 0.000 1.116 59 S HN 0.237 nan 8.310 nan 0.000 0.472 60 F N 0.064 120.102 119.950 0.146 0.000 2.678 60 F HA 0.868 5.395 4.527 0.001 0.000 0.308 60 F C -1.125 174.703 175.800 0.047 0.000 1.118 60 F CA -0.995 57.004 58.000 -0.002 0.000 0.959 60 F CB 1.130 39.941 39.000 -0.316 0.000 1.305 60 F HN 0.660 nan 8.300 nan 0.000 0.443 61 K N 1.050 121.653 120.400 0.339 0.000 2.607 61 K HA 0.726 5.047 4.320 0.001 0.000 0.287 61 K C -1.052 175.728 176.600 0.299 0.000 0.996 61 K CA -0.864 55.590 56.287 0.278 0.000 0.876 61 K CB 1.642 34.249 32.500 0.178 0.000 1.496 61 K HN 1.193 nan 8.250 nan 0.000 0.415 62 G N 1.023 109.944 108.800 0.202 0.000 2.562 62 G HA2 0.528 4.489 3.960 0.001 0.000 0.275 62 G HA3 0.528 4.489 3.960 0.001 0.000 0.275 62 G C -2.272 172.693 174.900 0.107 0.000 1.196 62 G CA -1.252 43.918 45.100 0.117 0.000 0.908 62 G HN 0.539 nan 8.290 nan 0.000 0.524 63 P HA 0.167 nan 4.420 nan 0.000 0.277 63 P C -0.535 176.675 177.300 -0.149 0.000 1.271 63 P CA -0.251 62.743 63.100 -0.177 0.000 0.795 63 P CB 0.419 31.928 31.700 -0.318 0.000 1.101 64 H N -1.389 117.661 119.070 -0.034 0.000 2.692 64 H HA -0.132 4.425 4.556 0.001 0.000 0.316 64 H C 1.096 176.453 175.328 0.048 0.000 1.176 64 H CA 0.372 56.410 56.048 -0.016 0.000 1.142 64 H CB -1.921 27.811 29.762 -0.049 0.000 1.475 64 H HN 0.387 nan 8.280 nan 0.000 0.423 65 L N -0.734 120.550 121.223 0.102 0.000 2.131 65 L HA -0.026 4.315 4.340 0.001 0.000 0.210 65 L C 1.019 177.912 176.870 0.038 0.000 1.092 65 L CA 1.202 56.104 54.840 0.104 0.000 0.759 65 L CB 0.317 42.399 42.059 0.038 0.000 0.903 65 L HN 0.196 nan 8.230 nan 0.000 0.435 66 V N -0.429 119.493 119.914 0.013 0.000 2.850 66 V HA 0.243 4.364 4.120 0.001 0.000 0.315 66 V C -0.119 175.980 176.094 0.009 0.000 1.064 66 V CA -0.786 61.496 62.300 -0.029 0.000 0.979 66 V CB 1.966 33.749 31.823 -0.066 0.000 1.039 66 V HN 0.216 nan 8.190 nan 0.000 0.452 67 Q N 0.912 120.702 119.800 -0.016 0.000 2.249 67 Q HA 0.225 4.565 4.340 0.001 0.000 0.226 67 Q C 1.278 177.276 176.000 -0.003 0.000 0.983 67 Q CA 0.286 56.084 55.803 -0.009 0.000 0.930 67 Q CB 1.077 29.798 28.738 -0.029 0.000 1.193 67 Q HN 0.949 nan 8.270 nan 0.000 0.508 68 S N -0.085 115.614 115.700 -0.001 0.000 2.469 68 S HA -0.152 4.318 4.470 0.001 0.000 0.238 68 S C 0.901 175.501 174.600 -0.000 0.000 0.998 68 S CA 1.536 59.736 58.200 0.001 0.000 0.957 68 S CB -0.119 63.080 63.200 -0.002 0.000 0.764 68 S HN 0.768 nan 8.310 nan 0.000 0.514 69 D N 0.066 120.465 120.400 -0.002 0.000 2.340 69 D HA 0.238 4.879 4.640 0.001 0.000 0.217 69 D C 1.351 177.655 176.300 0.007 0.000 1.081 69 D CA 0.519 54.520 54.000 0.003 0.000 0.842 69 D CB -0.417 40.385 40.800 0.003 0.000 0.934 69 D HN 0.545 nan 8.370 nan 0.000 0.511 70 G N 0.360 109.159 108.800 -0.002 0.000 2.176 70 G HA2 -0.255 3.706 3.960 0.001 0.000 0.253 70 G HA3 -0.255 3.706 3.960 0.001 0.000 0.253 70 G C 0.445 175.340 174.900 -0.008 0.000 0.979 70 G CA 0.550 45.644 45.100 -0.010 0.000 0.641 70 G HN 0.799 nan 8.290 nan 0.000 0.530 71 T N -1.662 112.896 114.554 0.007 0.000 2.929 71 T HA 0.691 5.041 4.350 0.001 0.000 0.284 71 T C 0.134 174.810 174.700 -0.040 0.000 1.014 71 T CA -0.335 61.784 62.100 0.031 0.000 1.051 71 T CB 2.578 71.473 68.868 0.045 0.000 1.028 71 T HN 0.801 nan 8.240 nan 0.000 0.485 72 V N 3.917 123.803 119.914 -0.046 0.000 2.432 72 V HA 0.314 4.435 4.120 0.001 0.000 0.271 72 V C -2.135 173.907 176.094 -0.088 0.000 1.046 72 V CA -1.869 60.362 62.300 -0.115 0.000 0.945 72 V CB 0.427 32.102 31.823 -0.247 0.000 0.992 72 V HN 0.814 nan 8.190 nan 0.000 0.471 73 P HA 0.190 nan 4.420 nan 0.000 0.265 73 P C -0.026 176.943 177.300 -0.551 0.000 1.193 73 P CA 0.200 62.920 63.100 -0.634 0.000 0.765 73 P CB 0.008 31.088 31.700 -1.034 0.000 0.823 74 F N -1.342 118.651 119.950 0.072 0.000 2.748 74 F HA -0.188 4.339 4.527 0.001 0.000 0.370 74 F C -0.215 175.566 175.800 -0.032 0.000 0.620 74 F CA 0.512 58.495 58.000 -0.028 0.000 1.233 74 F CB -2.871 36.031 39.000 -0.163 0.000 1.708 74 F HN 0.308 nan 8.300 nan 0.000 0.298 75 W N 0.167 121.496 121.300 0.047 0.000 2.936 75 W HA 0.809 5.470 4.660 0.001 0.000 0.338 75 W C -0.288 176.258 176.519 0.046 0.000 1.121 75 W CA -1.099 56.286 57.345 0.065 0.000 1.209 75 W CB 1.656 31.136 29.460 0.032 0.000 1.420 75 W HN 0.160 nan 8.180 nan 0.000 0.516 76 A N 1.728 124.729 122.820 0.302 0.000 2.337 76 A HA 0.825 5.146 4.320 0.001 0.000 0.329 76 A C -1.243 176.475 177.584 0.222 0.000 1.146 76 A CA -0.577 51.556 52.037 0.160 0.000 0.800 76 A CB 0.391 19.429 19.000 0.063 0.000 1.220 76 A HN 0.773 nan 8.150 nan 0.000 0.472 77 H N -0.572 118.560 119.070 0.104 0.000 2.621 77 H HA 0.901 5.458 4.556 0.001 0.000 0.360 77 H C -0.405 174.966 175.328 0.072 0.000 1.163 77 H CA -0.425 55.673 56.048 0.085 0.000 1.194 77 H CB 1.743 31.509 29.762 0.006 0.000 1.649 77 H HN 0.853 nan 8.280 nan 0.000 0.532 78 A N 1.121 124.029 122.820 0.146 0.000 2.593 78 A HA 0.800 5.121 4.320 0.001 0.000 0.290 78 A C 0.746 178.388 177.584 0.097 0.000 1.126 78 A CA -0.372 51.707 52.037 0.069 0.000 0.695 78 A CB 0.756 19.789 19.000 0.056 0.000 1.290 78 A HN 1.689 nan 8.150 nan 0.000 0.414 79 G N 0.688 109.521 108.800 0.054 0.000 2.583 79 G HA2 -0.329 3.631 3.960 0.001 0.000 0.292 79 G HA3 -0.329 3.631 3.960 0.001 0.000 0.292 79 G C 0.361 175.295 174.900 0.057 0.000 1.203 79 G CA 0.933 46.061 45.100 0.047 0.000 0.987 79 G HN 1.211 nan 8.290 nan 0.000 0.554 80 N N 1.883 120.613 118.700 0.050 0.000 2.383 80 N HA 0.486 5.226 4.740 0.001 0.000 0.192 80 N C 0.802 176.341 175.510 0.048 0.000 1.141 80 N CA 0.447 53.523 53.050 0.044 0.000 0.851 80 N CB 0.391 38.896 38.487 0.031 0.000 0.976 80 N HN 0.899 nan 8.380 nan 0.000 0.465 81 A N 1.123 123.985 122.820 0.069 0.000 2.520 81 A HA 0.260 4.580 4.320 0.001 0.000 0.245 81 A C -0.077 177.500 177.584 -0.011 0.000 1.072 81 A CA 0.240 52.302 52.037 0.042 0.000 0.761 81 A CB -0.078 18.966 19.000 0.073 0.000 1.004 81 A HN 0.237 nan 8.150 nan 0.000 0.499 82 I N 5.199 125.720 120.570 -0.082 0.000 2.439 82 I HA 0.302 4.472 4.170 0.001 0.000 0.283 82 I C -2.375 173.614 176.117 -0.214 0.000 1.023 82 I CA -2.078 59.130 61.300 -0.154 0.000 1.100 82 I CB 2.326 40.282 38.000 -0.074 0.000 1.238 82 I HN 0.459 nan 8.210 nan 0.000 0.445 83 P HA 0.315 nan 4.420 nan 0.000 0.282 83 P C -0.657 176.526 177.300 -0.194 0.000 1.249 83 P CA -0.147 62.770 63.100 -0.304 0.000 0.806 83 P CB 1.662 33.107 31.700 -0.425 0.000 0.984 84 S N 0.441 116.056 115.700 -0.141 0.000 2.840 84 S HA 0.656 5.127 4.470 0.001 0.000 0.307 84 S C 1.167 175.724 174.600 -0.071 0.000 1.180 84 S CA -0.133 58.013 58.200 -0.090 0.000 0.846 84 S CB 0.570 63.730 63.200 -0.067 0.000 1.233 84 S HN 0.314 nan 8.310 nan 0.000 0.548 85 A N 0.516 123.306 122.820 -0.050 0.000 1.933 85 A HA -0.005 4.315 4.320 0.001 0.000 0.218 85 A C 1.397 178.945 177.584 -0.060 0.000 1.175 85 A CA 1.908 53.916 52.037 -0.049 0.000 0.628 85 A CB -0.939 18.022 19.000 -0.064 0.000 0.814 85 A HN 0.774 nan 8.150 nan 0.000 0.444 86 D N -1.428 118.940 120.400 -0.052 0.000 2.388 86 D HA 0.092 4.733 4.640 0.001 0.000 0.208 86 D C 0.841 177.139 176.300 -0.003 0.000 1.035 86 D CA 0.795 54.773 54.000 -0.036 0.000 0.875 86 D CB 0.276 41.052 40.800 -0.041 0.000 0.984 86 D HN 0.825 nan 8.370 nan 0.000 0.508 87 Q N -0.359 119.432 119.800 -0.016 0.000 2.756 87 Q HA 0.385 4.725 4.340 0.001 0.000 0.295 87 Q C -1.646 174.318 176.000 -0.059 0.000 0.903 87 Q CA -0.716 55.088 55.803 0.000 0.000 0.768 87 Q CB 1.027 29.775 28.738 0.017 0.000 1.472 87 Q HN -0.108 nan 8.270 nan 0.000 0.416 88 I N 1.335 121.866 120.570 -0.066 0.000 2.339 88 I HA 0.425 4.596 4.170 0.001 0.000 0.290 88 I C -0.159 175.933 176.117 -0.042 0.000 0.994 88 I CA -0.653 60.573 61.300 -0.123 0.000 1.191 88 I CB 1.518 39.374 38.000 -0.239 0.000 1.343 88 I HN 0.529 nan 8.210 nan 0.000 0.458 89 R N 6.458 126.935 120.500 -0.039 0.000 2.248 89 R HA 0.279 4.619 4.340 0.001 0.000 0.337 89 R C 0.809 177.117 176.300 0.012 0.000 1.106 89 R CA -0.278 55.828 56.100 0.009 0.000 0.959 89 R CB 0.361 30.666 30.300 0.007 0.000 1.075 89 R HN 0.643 nan 8.270 nan 0.000 0.480 90 I N 2.173 122.767 120.570 0.040 0.000 2.286 90 I HA -0.020 4.150 4.170 0.001 0.000 0.245 90 I C 0.784 176.927 176.117 0.043 0.000 1.104 90 I CA 0.931 62.252 61.300 0.034 0.000 1.397 90 I CB -0.724 37.297 38.000 0.035 0.000 1.072 90 I HN 0.565 nan 8.210 nan 0.000 0.417 91 A N 2.651 125.519 122.820 0.079 0.000 2.446 91 A HA 0.627 4.947 4.320 0.001 0.000 0.282 91 A C -2.629 175.049 177.584 0.157 0.000 1.102 91 A CA -1.046 51.039 52.037 0.081 0.000 0.737 91 A CB 1.089 20.085 19.000 -0.006 0.000 1.212 91 A HN -0.097 nan 8.150 nan 0.000 0.434 92 P HA 0.173 nan 4.420 nan 0.000 0.276 92 P C 0.498 177.860 177.300 0.103 0.000 1.261 92 P CA -0.212 62.942 63.100 0.090 0.000 0.800 92 P CB 0.819 32.550 31.700 0.051 0.000 1.066 93 S N -0.310 115.437 115.700 0.078 0.000 3.227 93 S HA 0.206 4.677 4.470 0.001 0.000 0.249 93 S C 0.450 175.081 174.600 0.052 0.000 1.322 93 S CA -0.348 57.895 58.200 0.071 0.000 1.253 93 S CB -1.515 61.713 63.200 0.046 0.000 1.076 93 S HN 0.239 nan 8.310 nan 0.000 0.471 94 L N 0.627 121.880 121.223 0.051 0.000 2.358 94 L HA 0.503 4.844 4.340 0.001 0.000 0.268 94 L C 0.419 177.309 176.870 0.033 0.000 1.032 94 L CA -1.180 53.680 54.840 0.034 0.000 0.805 94 L CB 1.076 43.150 42.059 0.026 0.000 1.253 94 L HN 0.144 nan 8.230 nan 0.000 0.452 95 K N 0.144 120.555 120.400 0.019 0.000 2.237 95 K HA 0.174 4.494 4.320 0.001 0.000 0.270 95 K C 0.444 177.044 176.600 0.002 0.000 1.015 95 K CA 0.240 56.532 56.287 0.008 0.000 0.949 95 K CB 0.707 33.206 32.500 -0.001 0.000 0.976 95 K HN 0.731 nan 8.250 nan 0.000 0.472 96 S N 0.917 116.612 115.700 -0.009 0.000 3.550 96 S HA -0.188 4.283 4.470 0.001 0.000 0.372 96 S C -0.237 174.355 174.600 -0.013 0.000 0.966 96 S CA 0.575 58.762 58.200 -0.021 0.000 1.229 96 S CB -1.442 61.741 63.200 -0.028 0.000 0.917 96 S HN 0.560 nan 8.310 nan 0.000 0.496 97 Q N 0.754 120.552 119.800 -0.003 0.000 2.214 97 Q HA 0.637 4.977 4.340 0.001 0.000 0.251 97 Q C 0.423 176.416 176.000 -0.011 0.000 0.936 97 Q CA -0.342 55.462 55.803 0.002 0.000 0.894 97 Q CB 1.215 29.966 28.738 0.022 0.000 1.252 97 Q HN 0.683 nan 8.270 nan 0.000 0.448 98 R N -0.279 120.219 120.500 -0.002 0.000 2.574 98 R HA 0.769 5.110 4.340 0.001 0.000 0.288 98 R C -0.600 175.716 176.300 0.026 0.000 1.004 98 R CA -0.593 55.509 56.100 0.003 0.000 0.895 98 R CB 2.202 32.502 30.300 0.001 0.000 1.191 98 R HN 0.791 nan 8.270 nan 0.000 0.444 99 G N 0.230 109.054 108.800 0.040 0.000 2.704 99 G HA2 0.584 4.544 3.960 0.001 0.000 0.293 99 G HA3 0.584 4.544 3.960 0.001 0.000 0.293 99 G C -1.331 173.628 174.900 0.099 0.000 1.421 99 G CA -0.519 44.622 45.100 0.067 0.000 0.870 99 G HN 0.569 nan 8.290 nan 0.000 0.492 100 S N -1.609 114.173 115.700 0.136 0.000 2.588 100 S HA 0.795 5.266 4.470 0.001 0.000 0.269 100 S C -1.528 173.174 174.600 0.170 0.000 1.157 100 S CA -0.745 57.552 58.200 0.161 0.000 0.824 100 S CB 1.908 65.306 63.200 0.330 0.000 1.126 100 S HN 1.275 nan 8.310 nan 0.000 0.464 101 V N 1.029 120.970 119.914 0.046 0.000 2.686 101 V HA 0.670 4.790 4.120 0.001 0.000 0.306 101 V C -1.629 174.509 176.094 0.072 0.000 1.065 101 V CA -0.415 61.978 62.300 0.154 0.000 0.894 101 V CB 1.354 33.209 31.823 0.054 0.000 1.004 101 V HN 0.971 nan 8.190 nan 0.000 0.424 102 W N 1.473 123.000 121.300 0.379 0.000 2.915 102 W HA 0.592 5.253 4.660 0.001 0.000 0.337 102 W C 0.503 176.957 176.519 -0.108 0.000 1.102 102 W CA -0.715 56.724 57.345 0.157 0.000 1.224 102 W CB 1.856 31.284 29.460 -0.053 0.000 1.416 102 W HN 0.687 nan 8.180 nan 0.000 0.503 103 T N -0.660 113.631 114.554 -0.439 0.000 2.946 103 T HA 0.056 4.407 4.350 0.001 0.000 0.311 103 T C 0.835 175.518 174.700 -0.028 0.000 1.063 103 T CA -0.047 61.681 62.100 -0.619 0.000 1.139 103 T CB 1.069 69.628 68.868 -0.514 0.000 0.994 103 T HN 0.568 nan 8.240 nan 0.000 0.547 104 K N 1.113 121.462 120.400 -0.084 0.000 2.155 104 K HA 0.020 4.341 4.320 0.001 0.000 0.203 104 K C 1.414 178.065 176.600 0.085 0.000 1.052 104 K CA 1.161 57.464 56.287 0.028 0.000 0.948 104 K CB -0.069 32.435 32.500 0.007 0.000 0.728 104 K HN 0.910 nan 8.250 nan 0.000 0.448 105 T N -1.516 113.030 114.554 -0.012 0.000 2.910 105 T HA 0.350 4.701 4.350 0.001 0.000 0.287 105 T C -0.492 174.030 174.700 -0.296 0.000 1.050 105 T CA -1.102 60.945 62.100 -0.088 0.000 1.011 105 T CB 2.015 70.839 68.868 -0.074 0.000 1.195 105 T HN -0.182 nan 8.240 nan 0.000 0.540 106 K N 0.551 120.673 120.400 -0.463 0.000 2.185 106 K HA 0.625 4.945 4.320 0.001 0.000 0.271 106 K C -0.032 176.370 176.600 -0.331 0.000 1.013 106 K CA -0.695 55.256 56.287 -0.560 0.000 0.943 106 K CB 1.142 33.343 32.500 -0.497 0.000 0.998 106 K HN 0.800 nan 8.250 nan 0.000 0.468 107 A N 1.131 123.606 122.820 -0.575 0.000 2.304 107 A HA 0.597 4.918 4.320 0.001 0.000 0.301 107 A C -0.486 176.651 177.584 -0.744 0.000 1.132 107 A CA -0.560 50.864 52.037 -1.022 0.000 0.819 107 A CB 0.916 19.054 19.000 -1.437 0.000 1.094 107 A HN 0.725 nan 8.150 nan 0.000 0.492 108 A N 2.073 124.405 122.820 -0.814 0.000 2.978 108 A HA 0.644 4.965 4.320 0.001 0.000 0.341 108 A C -1.178 176.306 177.584 -0.167 0.000 1.105 108 A CA -0.310 51.517 52.037 -0.349 0.000 0.819 108 A CB -0.316 18.597 19.000 -0.145 0.000 1.080 108 A HN 0.531 nan 8.150 nan 0.000 0.476 109 F N 0.256 120.276 119.950 0.116 0.000 2.482 109 F HA 0.591 5.119 4.527 0.001 0.000 0.331 109 F C 1.348 177.307 175.800 0.266 0.000 1.115 109 F CA -0.595 57.526 58.000 0.200 0.000 0.955 109 F CB 1.013 40.190 39.000 0.294 0.000 1.136 109 F HN 0.552 nan 8.300 nan 0.000 0.452 110 E N 2.300 122.722 120.200 0.371 0.000 2.031 110 E HA -0.109 4.241 4.350 0.001 0.000 0.193 110 E C 0.196 176.979 176.600 0.305 0.000 0.994 110 E CA 1.544 58.104 56.400 0.267 0.000 0.800 110 E CB -0.340 nan 29.700 nan 0.000 0.752 110 E HN 0.572 nan 8.360 nan 0.000 0.447 111 N N -0.397 118.471 118.700 0.280 0.000 2.284 111 N HA 0.506 5.247 4.740 0.001 0.000 0.300 111 N C -0.676 175.020 175.510 0.310 0.000 1.047 111 N CA -0.360 52.811 53.050 0.201 0.000 0.821 111 N CB 1.679 40.297 38.487 0.219 0.000 1.337 111 N HN 0.688 nan 8.380 nan 0.000 0.482 112 W N 0.030 121.508 121.300 0.296 0.000 3.025 112 W HA 0.596 5.256 4.660 0.001 0.000 0.343 112 W C -1.419 175.209 176.519 0.181 0.000 1.246 112 W CA -0.669 56.811 57.345 0.224 0.000 1.178 112 W CB 1.432 31.097 29.460 0.341 0.000 1.463 112 W HN 0.396 nan 8.180 nan 0.000 0.578 113 E N 1.706 122.272 120.200 0.609 0.000 2.291 113 E HA 0.414 4.765 4.350 0.001 0.000 0.276 113 E C -1.508 175.320 176.600 0.379 0.000 0.896 113 E CA -0.628 56.021 56.400 0.414 0.000 0.774 113 E CB 2.832 32.622 29.700 0.150 0.000 1.227 113 E HN 0.507 nan 8.360 nan 0.000 0.413 114 V N 0.937 121.007 119.914 0.260 0.000 2.547 114 V HA 0.654 4.774 4.120 0.001 0.000 0.299 114 V C -0.552 175.502 176.094 -0.068 0.000 1.040 114 V CA -0.537 61.751 62.300 -0.021 0.000 0.913 114 V CB 1.721 33.334 31.823 -0.349 0.000 0.992 114 V HN 0.700 nan 8.190 nan 0.000 0.449 115 E N 3.194 123.337 120.200 -0.096 0.000 2.186 115 E HA 0.566 4.916 4.350 0.001 0.000 0.255 115 E C -1.408 175.074 176.600 -0.197 0.000 0.881 115 E CA -0.563 55.803 56.400 -0.057 0.000 0.752 115 E CB 2.256 32.012 29.700 0.093 0.000 1.176 115 E HN 0.709 nan 8.360 nan 0.000 0.421 116 V N 2.705 122.489 119.914 -0.216 0.000 2.398 116 V HA 0.355 4.475 4.120 0.001 0.000 0.286 116 V C 0.116 176.211 176.094 0.001 0.000 1.026 116 V CA -0.603 61.560 62.300 -0.228 0.000 0.868 116 V CB 1.734 33.372 31.823 -0.308 0.000 0.982 116 V HN 0.593 nan 8.190 nan 0.000 0.443 117 T N 6.557 121.115 114.554 0.008 0.000 2.779 117 T HA 0.784 5.134 4.350 0.001 0.000 0.280 117 T C -0.636 174.115 174.700 0.085 0.000 0.987 117 T CA -0.159 61.931 62.100 -0.016 0.000 0.966 117 T CB 0.614 69.460 68.868 -0.035 0.000 0.933 117 T HN 0.619 nan 8.240 nan 0.000 0.442 118 F N 0.390 120.277 119.950 -0.105 0.000 2.711 118 F HA 0.808 5.335 4.527 0.001 0.000 0.313 118 F C -1.146 174.613 175.800 -0.069 0.000 1.141 118 F CA -1.540 56.406 58.000 -0.091 0.000 0.941 118 F CB 1.551 40.460 39.000 -0.152 0.000 1.349 118 F HN 0.228 nan 8.300 nan 0.000 0.464 119 R N 1.111 121.722 120.500 0.185 0.000 2.628 119 R HA 0.736 5.076 4.340 0.001 0.000 0.288 119 R C -2.029 174.392 176.300 0.202 0.000 0.980 119 R CA -1.219 54.937 56.100 0.094 0.000 0.891 119 R CB 2.744 33.061 30.300 0.027 0.000 1.188 119 R HN 0.614 nan 8.270 nan 0.000 0.450 120 V N 2.388 122.407 119.914 0.174 0.000 2.376 120 V HA 0.367 4.487 4.120 0.001 0.000 0.287 120 V C -0.483 175.614 176.094 0.005 0.000 1.015 120 V CA -0.535 61.813 62.300 0.079 0.000 0.834 120 V CB 1.796 33.772 31.823 0.255 0.000 1.001 120 V HN 0.767 nan 8.190 nan 0.000 0.428 121 T N 3.393 117.916 114.554 -0.051 0.000 2.841 121 T HA 0.811 5.162 4.350 0.001 0.000 0.285 121 T C 0.181 174.860 174.700 -0.037 0.000 0.991 121 T CA -0.538 61.542 62.100 -0.034 0.000 0.966 121 T CB 1.833 70.688 68.868 -0.023 0.000 0.962 121 T HN 0.966 nan 8.240 nan 0.000 0.438 122 G N 0.844 109.631 108.800 -0.020 0.000 2.704 122 G HA2 0.663 4.624 3.960 0.001 0.000 0.293 122 G HA3 0.663 4.624 3.960 0.001 0.000 0.293 122 G C -0.719 174.182 174.900 0.002 0.000 1.421 122 G CA -0.956 44.141 45.100 -0.005 0.000 0.870 122 G HN 0.876 nan 8.290 nan 0.000 0.492 123 R N -0.482 120.023 120.500 0.008 0.000 2.491 123 R HA 0.762 5.103 4.340 0.001 0.000 0.283 123 R C 1.063 177.372 176.300 0.016 0.000 1.072 123 R CA 1.016 57.121 56.100 0.009 0.000 1.048 123 R CB 0.052 30.358 30.300 0.011 0.000 0.983 123 R HN 2.831 nan 8.270 nan 0.000 0.450 124 G N -1.043 107.766 108.800 0.014 0.000 2.733 124 G HA2 0.267 4.227 3.960 0.001 0.000 0.686 124 G HA3 0.267 4.227 3.960 0.001 0.000 0.686 124 G C 0.749 175.661 174.900 0.019 0.000 1.373 124 G CA 0.561 45.673 45.100 0.020 0.000 0.838 124 G HN 1.810 nan 8.290 nan 0.000 0.588 125 R N -0.768 119.743 120.500 0.020 0.000 2.276 125 R HA 0.702 5.043 4.340 0.001 0.000 0.203 125 R C 1.910 178.222 176.300 0.019 0.000 1.017 125 R CA 2.620 58.728 56.100 0.012 0.000 1.010 125 R CB -0.641 29.664 30.300 0.009 0.000 0.900 125 R HN 2.541 nan 8.270 nan 0.000 0.469 126 I N -0.634 119.965 120.570 0.048 0.000 2.433 126 I HA 0.874 5.044 4.170 0.001 0.000 0.292 126 I C 0.560 176.753 176.117 0.127 0.000 1.001 126 I CA -0.897 60.458 61.300 0.091 0.000 1.119 126 I CB 1.438 39.511 38.000 0.123 0.000 1.289 126 I HN 0.485 nan 8.210 nan 0.000 0.438 127 G N 2.416 111.316 108.800 0.166 0.000 2.866 127 G HA2 1.105 5.065 3.960 0.001 0.000 0.289 127 G HA3 1.105 5.065 3.960 0.001 0.000 0.289 127 G C -0.679 174.388 174.900 0.279 0.000 1.396 127 G CA -0.201 45.005 45.100 0.177 0.000 0.848 127 G HN 2.407 nan 8.290 nan 0.000 0.515 128 A N -1.025 121.944 122.820 0.247 0.000 2.608 128 A HA 0.681 5.002 4.320 0.001 0.000 0.292 128 A C -0.348 177.438 177.584 0.336 0.000 1.066 128 A CA -0.287 51.910 52.037 0.268 0.000 0.676 128 A CB 1.367 20.373 19.000 0.009 0.000 1.277 128 A HN 0.417 nan 8.150 nan 0.000 0.413 129 D N -0.166 120.432 120.400 0.329 0.000 2.323 129 D HA 0.403 5.044 4.640 0.001 0.000 0.218 129 D C 0.992 177.660 176.300 0.613 0.000 0.973 129 D CA 2.100 56.312 54.000 0.353 0.000 0.890 129 D CB 0.974 41.876 40.800 0.171 0.000 1.011 129 D HN 1.305 nan 8.370 nan 0.000 0.499 130 G N 0.053 109.235 108.800 0.637 0.000 2.340 130 G HA2 0.211 4.171 3.960 0.001 0.000 0.282 130 G HA3 0.211 4.171 3.960 0.001 0.000 0.282 130 G C -2.085 172.991 174.900 0.293 0.000 1.312 130 G CA -0.539 44.944 45.100 0.638 0.000 0.942 130 G HN 0.180 nan 8.290 nan 0.000 0.495 131 L N -0.236 120.987 121.223 0.001 0.000 2.370 131 L HA 0.953 5.293 4.340 0.001 0.000 0.266 131 L C -0.038 176.612 176.870 -0.367 0.000 1.002 131 L CA -0.407 54.314 54.840 -0.200 0.000 0.818 131 L CB 1.989 43.822 42.059 -0.376 0.000 1.325 131 L HN 1.796 nan 8.230 nan 0.000 0.418 132 A N 4.795 127.454 122.820 -0.269 0.000 2.371 132 A HA 0.765 5.085 4.320 0.001 0.000 0.311 132 A C -1.143 176.246 177.584 -0.325 0.000 1.068 132 A CA -0.521 51.315 52.037 -0.335 0.000 0.744 132 A CB 1.111 19.843 19.000 -0.447 0.000 1.239 132 A HN 0.645 nan 8.150 nan 0.000 0.435 133 I N 1.189 121.570 120.570 -0.314 0.000 2.359 133 I HA 0.435 4.605 4.170 0.001 0.000 0.294 133 I C -1.021 174.948 176.117 -0.246 0.000 0.987 133 I CA -0.165 61.058 61.300 -0.129 0.000 1.225 133 I CB 1.352 39.382 38.000 0.050 0.000 1.366 133 I HN 0.721 nan 8.210 nan 0.000 0.466 134 W N 5.806 127.185 121.300 0.132 0.000 2.819 134 W HA 0.435 5.096 4.660 0.001 0.000 0.337 134 W C -1.050 175.629 176.519 0.266 0.000 1.077 134 W CA -0.729 56.694 57.345 0.132 0.000 1.226 134 W CB 1.351 30.842 29.460 0.052 0.000 1.419 134 W HN 0.258 nan 8.180 nan 0.000 0.502 135 Y N 3.752 124.263 120.300 0.353 0.000 2.426 135 Y HA 0.570 5.120 4.550 0.001 0.000 0.325 135 Y C -0.329 175.681 175.900 0.184 0.000 0.989 135 Y CA -0.741 57.398 58.100 0.066 0.000 1.284 135 Y CB 0.759 39.148 38.460 -0.118 0.000 1.104 135 Y HN 0.386 nan 8.280 nan 0.000 0.481 136 T N 0.891 115.327 114.554 -0.197 0.000 2.901 136 T HA 0.259 4.610 4.350 0.001 0.000 0.293 136 T C 0.576 175.105 174.700 -0.286 0.000 1.084 136 T CA -0.736 61.288 62.100 -0.126 0.000 1.008 136 T CB 1.895 70.850 68.868 0.145 0.000 1.170 136 T HN 0.617 nan 8.240 nan 0.000 0.509 137 E N 0.976 121.063 120.200 -0.190 0.000 2.077 137 E HA -0.105 4.246 4.350 0.001 0.000 0.193 137 E C 0.116 176.669 176.600 -0.079 0.000 0.989 137 E CA 0.946 57.247 56.400 -0.166 0.000 0.800 137 E CB 0.080 29.717 29.700 -0.106 0.000 0.746 137 E HN 0.570 nan 8.360 nan 0.000 0.452 138 N N 0.601 119.213 118.700 -0.147 0.000 2.483 138 N HA 0.145 4.886 4.740 0.001 0.000 0.285 138 N C -0.761 174.367 175.510 -0.638 0.000 1.210 138 N CA -0.393 52.488 53.050 -0.281 0.000 0.931 138 N CB 1.229 39.548 38.487 -0.280 0.000 1.220 138 N HN 0.053 nan 8.380 nan 0.000 0.542 139 Q N 0.027 119.236 119.800 -0.985 0.000 2.293 139 Q HA 0.281 4.621 4.340 0.001 0.000 0.263 139 Q C 0.412 175.537 176.000 -1.458 0.000 1.002 139 Q CA -0.182 54.685 55.803 -1.561 0.000 0.910 139 Q CB 0.580 28.581 28.738 -1.228 0.000 1.185 139 Q HN 0.610 nan 8.270 nan 0.000 0.401 140 G N 3.767 111.336 108.800 -2.052 0.000 3.161 140 G HA2 0.204 4.165 3.960 0.001 0.000 0.293 140 G HA3 0.204 4.165 3.960 0.001 0.000 0.293 140 G C 0.696 175.233 174.900 -0.605 0.000 0.893 140 G CA -0.249 44.254 45.100 -0.995 0.000 1.756 140 G HN 0.660 nan 8.290 nan 0.000 0.549 141 L N 0.303 121.208 121.223 -0.530 0.000 1.989 141 L HA 0.025 4.366 4.340 0.001 0.000 0.211 141 L C 0.980 177.831 176.870 -0.031 0.000 1.071 141 L CA 1.325 56.038 54.840 -0.211 0.000 0.749 141 L CB 0.032 41.963 42.059 -0.213 0.000 0.890 141 L HN 0.394 nan 8.230 nan 0.000 0.431 142 D N -2.058 118.293 120.400 -0.082 0.000 2.819 142 D HA 0.582 5.222 4.640 0.001 0.000 0.232 142 D C -0.498 175.773 176.300 -0.050 0.000 1.160 142 D CA 0.098 54.077 54.000 -0.035 0.000 0.858 142 D CB 2.141 42.919 40.800 -0.037 0.000 1.610 142 D HN 0.171 nan 8.370 nan 0.000 0.481 143 G N 1.519 110.306 108.800 -0.022 0.000 2.342 143 G HA2 0.255 4.215 3.960 0.001 0.000 0.297 143 G HA3 0.255 4.215 3.960 0.001 0.000 0.297 143 G C -2.558 172.335 174.900 -0.013 0.000 1.313 143 G CA -0.835 44.254 45.100 -0.019 0.000 0.830 143 G HN 0.288 nan 8.290 nan 0.000 0.506 144 P HA 0.206 nan 4.420 nan 0.000 0.249 144 P C 0.168 177.427 177.300 -0.068 0.000 1.229 144 P CA 0.198 63.268 63.100 -0.050 0.000 0.788 144 P CB 0.476 32.158 31.700 -0.029 0.000 1.072 145 V N 1.560 121.478 119.914 0.007 0.000 2.259 145 V HA 0.248 4.368 4.120 0.001 0.000 0.267 145 V C 0.196 176.332 176.094 0.070 0.000 1.051 145 V CA -0.617 61.670 62.300 -0.022 0.000 0.830 145 V CB -1.333 30.567 31.823 0.127 0.000 1.080 145 V HN 0.007 nan 8.190 nan 0.000 0.467 146 F N 3.683 123.565 119.950 -0.113 0.000 3.019 146 F HA -0.235 4.293 4.527 0.001 0.000 0.259 146 F C 1.666 177.476 175.800 0.016 0.000 0.976 146 F CA 1.290 59.244 58.000 -0.077 0.000 0.876 146 F CB -1.481 37.414 39.000 -0.175 0.000 0.784 146 F HN 0.820 nan 8.300 nan 0.000 0.786 147 G N -1.415 107.440 108.800 0.092 0.000 2.213 147 G HA2 -0.170 3.790 3.960 0.001 0.000 0.236 147 G HA3 -0.170 3.790 3.960 0.001 0.000 0.236 147 G C 0.255 175.217 174.900 0.103 0.000 0.991 147 G CA 0.234 45.386 45.100 0.087 0.000 0.629 147 G HN 0.938 nan 8.290 nan 0.000 0.517 148 S N -0.503 115.270 115.700 0.122 0.000 2.715 148 S HA 0.843 5.313 4.470 0.001 0.000 0.307 148 S C 0.530 175.084 174.600 -0.077 0.000 1.119 148 S CA 0.672 58.877 58.200 0.007 0.000 0.937 148 S CB 1.368 64.502 63.200 -0.110 0.000 1.150 148 S HN 1.797 nan 8.310 nan 0.000 0.521 149 A N 1.966 124.674 122.820 -0.188 0.000 2.477 149 A HA 0.349 4.670 4.320 0.001 0.000 0.246 149 A C 0.155 177.788 177.584 0.083 0.000 1.078 149 A CA -0.135 51.850 52.037 -0.086 0.000 0.770 149 A CB -0.201 18.708 19.000 -0.152 0.000 1.011 149 A HN 0.838 nan 8.150 nan 0.000 0.494 150 D N 1.275 121.790 120.400 0.191 0.000 2.371 150 D HA 0.251 4.891 4.640 0.001 0.000 0.242 150 D C 0.833 177.339 176.300 0.343 0.000 1.218 150 D CA 0.359 54.594 54.000 0.391 0.000 0.945 150 D CB 0.226 41.185 40.800 0.266 0.000 1.137 150 D HN 0.569 nan 8.370 nan 0.000 0.464 151 M N -0.438 119.327 119.600 0.274 0.000 2.297 151 M HA -0.236 4.245 4.480 0.001 0.000 0.200 151 M C -0.840 175.461 176.300 0.002 0.000 0.414 151 M CA 0.231 55.519 55.300 -0.019 0.000 0.449 151 M CB -1.967 30.629 32.600 -0.006 0.000 1.436 151 M HN 0.368 nan 8.290 nan 0.000 0.912 152 W N 0.088 121.437 121.300 0.081 0.000 2.183 152 W HA 0.627 5.287 4.660 0.001 0.000 0.348 152 W C 0.132 176.690 176.519 0.065 0.000 1.257 152 W CA -0.801 56.566 57.345 0.037 0.000 1.324 152 W CB 0.253 29.762 29.460 0.081 0.000 1.144 152 W HN 0.241 nan 8.180 nan 0.000 0.622 153 N N 1.305 120.120 118.700 0.192 0.000 2.621 153 N HA 0.523 5.264 4.740 0.001 0.000 0.237 153 N C -0.052 175.601 175.510 0.238 0.000 0.997 153 N CA 0.570 53.684 53.050 0.107 0.000 0.918 153 N CB 0.798 39.296 38.487 0.018 0.000 1.122 153 N HN 0.988 nan 8.380 nan 0.000 0.510 154 G N 0.378 109.403 108.800 0.375 0.000 2.292 154 G HA2 0.100 4.060 3.960 0.001 0.000 0.194 154 G HA3 0.100 4.060 3.960 0.001 0.000 0.194 154 G C -1.914 173.348 174.900 0.603 0.000 1.329 154 G CA -0.115 45.228 45.100 0.405 0.000 1.100 154 G HN 0.556 nan 8.290 nan 0.000 0.470 155 V N 0.870 121.099 119.914 0.524 0.000 2.656 155 V HA 0.850 4.970 4.120 0.001 0.000 0.307 155 V C 0.314 176.495 176.094 0.144 0.000 1.051 155 V CA 0.568 63.095 62.300 0.379 0.000 0.893 155 V CB 1.487 33.489 31.823 0.299 0.000 0.999 155 V HN 1.977 nan 8.190 nan 0.000 0.426 156 G N 5.764 114.394 108.800 -0.285 0.000 2.461 156 G HA2 0.688 4.648 3.960 0.001 0.000 0.323 156 G HA3 0.688 4.648 3.960 0.001 0.000 0.323 156 G C -1.415 172.849 174.900 -1.059 0.000 1.229 156 G CA -0.589 43.903 45.100 -1.012 0.000 0.941 156 G HN 0.644 nan 8.290 nan 0.000 0.477 157 I N 2.078 122.179 120.570 -0.780 0.000 2.354 157 I HA 0.356 4.527 4.170 0.001 0.000 0.286 157 I C -0.981 174.822 176.117 -0.523 0.000 1.007 157 I CA -0.487 60.453 61.300 -0.600 0.000 1.167 157 I CB 1.217 39.056 38.000 -0.269 0.000 1.320 157 I HN 0.171 nan 8.210 nan 0.000 0.458 158 F N 6.231 125.829 119.950 -0.587 0.000 2.404 158 F HA 0.426 4.954 4.527 0.001 0.000 0.354 158 F C -0.200 175.191 175.800 -0.682 0.000 1.122 158 F CA -1.290 56.284 58.000 -0.710 0.000 1.080 158 F CB 0.512 39.130 39.000 -0.637 0.000 1.131 158 F HN 0.193 nan 8.300 nan 0.000 0.471 159 F N 2.222 121.890 119.950 -0.470 0.000 2.329 159 F HA 0.200 4.727 4.527 0.001 0.000 0.362 159 F C 0.431 176.175 175.800 -0.093 0.000 1.113 159 F CA -0.931 56.783 58.000 -0.475 0.000 1.212 159 F CB 0.172 38.542 39.000 -1.050 0.000 1.509 159 F HN 0.276 nan 8.300 nan 0.000 0.546 160 D N 1.157 121.739 120.400 0.303 0.000 2.359 160 D HA 0.116 4.756 4.640 0.001 0.000 0.230 160 D C 0.975 177.615 176.300 0.567 0.000 1.118 160 D CA -0.048 54.233 54.000 0.468 0.000 0.844 160 D CB 1.289 42.352 40.800 0.437 0.000 1.059 160 D HN 0.407 nan 8.370 nan 0.000 0.493 161 S N 3.277 119.342 115.700 0.608 0.000 2.478 161 S HA 0.070 4.541 4.470 0.001 0.000 0.222 161 S C 0.652 175.433 174.600 0.302 0.000 1.008 161 S CA -0.295 58.131 58.200 0.376 0.000 0.928 161 S CB -0.015 63.379 63.200 0.324 0.000 0.781 161 S HN 0.382 nan 8.310 nan 0.000 0.518 162 F N 2.898 122.975 119.950 0.210 0.000 2.436 162 F HA 0.502 5.030 4.527 0.001 0.000 0.340 162 F C -0.434 175.420 175.800 0.090 0.000 1.113 162 F CA -1.374 56.703 58.000 0.129 0.000 1.022 162 F CB 1.435 40.511 39.000 0.128 0.000 1.128 162 F HN -0.086 nan 8.300 nan 0.000 0.466 163 D N 4.325 124.323 120.400 -0.669 0.000 2.508 163 D HA 0.105 4.745 4.640 0.001 0.000 0.224 163 D C 0.530 176.583 176.300 -0.413 0.000 1.171 163 D CA 0.317 54.060 54.000 -0.428 0.000 1.006 163 D CB -0.079 40.497 40.800 -0.374 0.000 1.073 163 D HN 0.600 nan 8.370 nan 0.000 0.513 164 N N 1.245 119.895 118.700 -0.084 0.000 2.331 164 N HA -0.111 4.630 4.740 0.001 0.000 0.180 164 N C 0.733 176.250 175.510 0.012 0.000 1.019 164 N CA 0.993 54.082 53.050 0.065 0.000 0.881 164 N CB 0.233 38.736 38.487 0.027 0.000 0.972 164 N HN 0.434 nan 8.380 nan 0.000 0.435 165 D N -1.157 119.228 120.400 -0.026 0.000 2.349 165 D HA 0.154 4.794 4.640 0.001 0.000 0.214 165 D C 1.100 177.385 176.300 -0.025 0.000 1.063 165 D CA 0.124 54.116 54.000 -0.013 0.000 0.847 165 D CB -0.439 40.357 40.800 -0.006 0.000 0.933 165 D HN 0.120 nan 8.370 nan 0.000 0.513 166 G N -0.002 108.762 108.800 -0.059 0.000 2.179 166 G HA2 -0.346 3.614 3.960 0.001 0.000 0.257 166 G HA3 -0.346 3.614 3.960 0.001 0.000 0.257 166 G C 1.038 175.911 174.900 -0.046 0.000 1.010 166 G CA 0.734 45.797 45.100 -0.062 0.000 0.736 166 G HN 0.824 nan 8.290 nan 0.000 0.513 167 K N 0.129 120.504 120.400 -0.042 0.000 2.458 167 K HA 0.430 4.750 4.320 0.001 0.000 0.194 167 K C 1.498 178.081 176.600 -0.028 0.000 1.024 167 K CA 1.079 57.351 56.287 -0.024 0.000 1.108 167 K CB -0.398 32.096 32.500 -0.009 0.000 0.846 167 K HN 0.796 nan 8.250 nan 0.000 0.518 168 K N 0.810 121.180 120.400 -0.049 0.000 3.077 168 K HA -0.142 4.178 4.320 0.001 0.000 0.264 168 K C -0.604 175.977 176.600 -0.032 0.000 1.008 168 K CA 1.188 57.446 56.287 -0.048 0.000 0.740 168 K CB -2.313 30.168 32.500 -0.033 0.000 1.273 168 K HN 0.889 nan 8.250 nan 0.000 0.477 169 N N -0.160 118.522 118.700 -0.030 0.000 2.588 169 N HA 0.153 4.893 4.740 0.001 0.000 0.298 169 N C -0.756 174.757 175.510 0.005 0.000 1.718 169 N CA -0.587 52.460 53.050 -0.006 0.000 0.888 169 N CB 0.304 38.795 38.487 0.008 0.000 1.389 169 N HN 0.095 nan 8.380 nan 0.000 0.491 170 N N 0.122 118.813 118.700 -0.016 0.000 2.380 170 N HA 0.611 5.351 4.740 0.001 0.000 0.290 170 N C -2.821 172.670 175.510 -0.032 0.000 1.236 170 N CA -1.381 51.669 53.050 0.001 0.000 0.780 170 N CB 1.325 39.806 38.487 -0.010 0.000 1.438 170 N HN -0.017 nan 8.380 nan 0.000 0.491 171 P HA 0.342 nan 4.420 nan 0.000 0.269 171 P C -1.388 175.982 177.300 0.118 0.000 1.209 171 P CA -0.255 62.830 63.100 -0.026 0.000 0.776 171 P CB 0.650 32.079 31.700 -0.453 0.000 0.876 172 A N 2.171 125.144 122.820 0.255 0.000 2.515 172 A HA 0.741 5.061 4.320 0.001 0.000 0.296 172 A C -1.126 176.548 177.584 0.149 0.000 1.094 172 A CA -0.655 51.492 52.037 0.183 0.000 0.718 172 A CB 1.030 20.099 19.000 0.114 0.000 1.307 172 A HN 0.435 nan 8.150 nan 0.000 0.408 173 I N 1.335 121.891 120.570 -0.023 0.000 2.362 173 I HA 0.549 4.720 4.170 0.001 0.000 0.289 173 I C -0.552 175.435 176.117 -0.217 0.000 0.994 173 I CA -0.859 60.263 61.300 -0.296 0.000 1.158 173 I CB 1.816 39.528 38.000 -0.480 0.000 1.315 173 I HN 0.457 nan 8.210 nan 0.000 0.451 174 V N 7.422 127.202 119.914 -0.223 0.000 2.638 174 V HA 0.559 4.679 4.120 0.001 0.000 0.306 174 V C -0.943 174.993 176.094 -0.262 0.000 1.052 174 V CA -0.430 61.794 62.300 -0.127 0.000 0.885 174 V CB 2.229 34.088 31.823 0.060 0.000 0.999 174 V HN 0.385 nan 8.190 nan 0.000 0.424 175 V N 7.020 126.814 119.914 -0.200 0.000 2.364 175 V HA 0.501 4.622 4.120 0.001 0.000 0.272 175 V C -0.140 175.863 176.094 -0.151 0.000 1.036 175 V CA -0.341 61.819 62.300 -0.234 0.000 0.880 175 V CB 1.367 33.114 31.823 -0.126 0.000 0.991 175 V HN 0.733 nan 8.190 nan 0.000 0.460 176 V N 4.502 124.259 119.914 -0.263 0.000 2.407 176 V HA 0.671 4.792 4.120 0.001 0.000 0.291 176 V C 0.755 176.994 176.094 0.242 0.000 1.018 176 V CA -0.411 61.911 62.300 0.037 0.000 0.842 176 V CB 1.509 33.455 31.823 0.206 0.000 0.996 176 V HN 0.893 nan 8.190 nan 0.000 0.426 177 G N 2.838 111.792 108.800 0.257 0.000 2.476 177 G HA2 0.560 4.521 3.960 0.001 0.000 0.286 177 G HA3 0.560 4.521 3.960 0.001 0.000 0.286 177 G C -0.681 174.376 174.900 0.262 0.000 1.177 177 G CA -0.288 44.994 45.100 0.304 0.000 0.870 177 G HN 0.583 nan 8.290 nan 0.000 0.528 178 N N -0.791 117.989 118.700 0.133 0.000 2.504 178 N HA 0.138 4.878 4.740 0.001 0.000 0.268 178 N C -0.585 174.810 175.510 -0.192 0.000 1.184 178 N CA -0.703 52.160 53.050 -0.311 0.000 0.875 178 N CB 1.810 39.434 38.487 -1.439 0.000 1.630 178 N HN 0.456 nan 8.380 nan 0.000 0.486 179 N N 1.081 119.667 118.700 -0.191 0.000 2.282 179 N HA 0.249 4.989 4.740 0.001 0.000 0.240 179 N C 0.787 176.225 175.510 -0.121 0.000 1.182 179 N CA 0.419 53.407 53.050 -0.103 0.000 0.874 179 N CB 0.226 38.683 38.487 -0.050 0.000 1.126 179 N HN 0.800 nan 8.380 nan 0.000 0.516 180 G N 0.095 108.774 108.800 -0.202 0.000 2.175 180 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 180 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 180 G C 0.787 175.609 174.900 -0.131 0.000 0.982 180 G CA 0.371 45.382 45.100 -0.148 0.000 0.641 180 G HN 0.345 nan 8.290 nan 0.000 0.527 181 Q N -0.412 119.301 119.800 -0.146 0.000 2.349 181 Q HA 0.361 4.701 4.340 0.001 0.000 0.209 181 Q C 1.475 177.415 176.000 -0.099 0.000 0.920 181 Q CA 0.557 56.301 55.803 -0.098 0.000 0.901 181 Q CB 0.557 29.252 28.738 -0.071 0.000 1.021 181 Q HN 0.670 nan 8.270 nan 0.000 0.519 182 I N 2.352 122.825 120.570 -0.162 0.000 2.396 182 I HA 0.092 4.262 4.170 0.001 0.000 0.292 182 I C 0.121 176.196 176.117 -0.071 0.000 0.999 182 I CA -0.387 60.846 61.300 -0.112 0.000 1.310 182 I CB 0.745 38.669 38.000 -0.126 0.000 1.404 182 I HN -0.135 nan 8.210 nan 0.000 0.496 183 N N 5.335 124.054 118.700 0.032 0.000 2.419 183 N HA 0.066 4.806 4.740 0.001 0.000 0.264 183 N C -0.662 174.986 175.510 0.230 0.000 1.031 183 N CA -0.449 52.677 53.050 0.128 0.000 0.951 183 N CB 0.949 39.493 38.487 0.095 0.000 1.101 183 N HN 0.435 nan 8.380 nan 0.000 0.488 184 Y N 1.915 122.389 120.300 0.289 0.000 2.721 184 Y HA -0.115 4.436 4.550 0.001 0.000 0.329 184 Y C 0.415 176.483 175.900 0.279 0.000 1.211 184 Y CA 0.024 58.367 58.100 0.405 0.000 1.512 184 Y CB 0.211 39.035 38.460 0.606 0.000 1.249 184 Y HN 0.401 nan 8.280 nan 0.000 0.549 185 D N 4.912 125.115 120.400 -0.328 0.000 2.508 185 D HA 0.020 4.660 4.640 0.001 0.000 0.224 185 D C 0.930 176.834 176.300 -0.660 0.000 1.171 185 D CA 0.272 54.066 54.000 -0.344 0.000 1.006 185 D CB -0.278 40.441 40.800 -0.135 0.000 1.073 185 D HN 0.825 nan 8.370 nan 0.000 0.513 186 H N 1.937 120.628 119.070 -0.632 0.000 2.387 186 H HA -0.098 4.459 4.556 0.001 0.000 0.299 186 H C 1.417 176.671 175.328 -0.123 0.000 1.090 186 H CA 1.681 57.513 56.048 -0.361 0.000 1.332 186 H CB 0.554 30.279 29.762 -0.062 0.000 1.386 186 H HN 0.265 nan 8.280 nan 0.000 0.516 187 Q N -0.011 119.753 119.800 -0.059 0.000 2.297 187 Q HA -0.017 4.323 4.340 0.001 0.000 0.204 187 Q C 0.970 176.941 176.000 -0.047 0.000 0.962 187 Q CA 0.776 56.563 55.803 -0.027 0.000 0.879 187 Q CB 0.076 28.829 28.738 0.026 0.000 0.947 187 Q HN 0.580 nan 8.270 nan 0.000 0.462 188 N N 0.916 119.574 118.700 -0.070 0.000 2.235 188 N HA -0.019 4.721 4.740 0.001 0.000 0.209 188 N C -0.738 174.766 175.510 -0.010 0.000 1.122 188 N CA 0.087 53.118 53.050 -0.032 0.000 0.845 188 N CB 0.671 39.148 38.487 -0.015 0.000 1.004 188 N HN 0.056 nan 8.380 nan 0.000 0.499 189 D N 0.242 120.623 120.400 -0.032 0.000 2.751 189 D HA -0.176 4.464 4.640 0.001 0.000 0.233 189 D C 0.996 177.425 176.300 0.215 0.000 1.149 189 D CA 1.197 55.260 54.000 0.105 0.000 0.682 189 D CB -1.580 39.292 40.800 0.121 0.000 1.068 189 D HN 0.495 nan 8.370 nan 0.000 0.429 190 G N -0.790 108.062 108.800 0.088 0.000 2.212 190 G HA2 -0.300 3.661 3.960 0.001 0.000 0.267 190 G HA3 -0.300 3.661 3.960 0.001 0.000 0.267 190 G C 1.369 176.392 174.900 0.205 0.000 1.002 190 G CA 1.165 46.405 45.100 0.234 0.000 0.729 190 G HN 1.012 nan 8.290 nan 0.000 0.517 191 A N -0.273 122.621 122.820 0.124 0.000 1.972 191 A HA 0.108 4.428 4.320 0.001 0.000 0.219 191 A C 2.571 180.207 177.584 0.086 0.000 1.169 191 A CA 2.651 54.748 52.037 0.099 0.000 0.635 191 A CB -0.727 18.313 19.000 0.067 0.000 0.810 191 A HN 1.413 nan 8.150 nan 0.000 0.446 192 T N -2.910 111.689 114.554 0.075 0.000 3.085 192 T HA 0.033 4.383 4.350 0.001 0.000 0.263 192 T C 1.376 176.127 174.700 0.085 0.000 1.127 192 T CA 1.251 63.391 62.100 0.066 0.000 1.103 192 T CB -0.039 68.857 68.868 0.047 0.000 0.921 192 T HN 0.611 nan 8.240 nan 0.000 0.510 193 Q N 0.290 120.165 119.800 0.124 0.000 2.189 193 Q HA 0.518 4.858 4.340 0.001 0.000 0.223 193 Q C 0.551 176.650 176.000 0.165 0.000 0.828 193 Q CA -0.310 55.584 55.803 0.153 0.000 0.967 193 Q CB 0.822 29.690 28.738 0.217 0.000 1.139 193 Q HN 0.563 nan 8.270 nan 0.000 0.497 194 A N 0.834 123.743 122.820 0.147 0.000 2.409 194 A HA 0.239 4.559 4.320 0.001 0.000 0.262 194 A C 0.704 178.336 177.584 0.081 0.000 1.113 194 A CA -0.146 51.962 52.037 0.120 0.000 0.790 194 A CB 0.240 19.304 19.000 0.108 0.000 1.046 194 A HN 0.372 nan 8.150 nan 0.000 0.496 195 L N 1.440 122.702 121.223 0.065 0.000 2.179 195 L HA 0.241 4.582 4.340 0.001 0.000 0.208 195 L C 1.186 178.079 176.870 0.038 0.000 1.096 195 L CA 1.261 56.134 54.840 0.054 0.000 0.779 195 L CB -0.326 41.769 42.059 0.059 0.000 0.922 195 L HN 0.816 nan 8.230 nan 0.000 0.443 196 A N -0.994 121.836 122.820 0.016 0.000 2.610 196 A HA 0.697 5.017 4.320 0.001 0.000 0.291 196 A C -0.917 176.650 177.584 -0.029 0.000 1.086 196 A CA 0.004 52.042 52.037 0.001 0.000 0.677 196 A CB 1.619 20.616 19.000 -0.004 0.000 1.278 196 A HN 0.020 nan 8.150 nan 0.000 0.414 197 S N -1.141 114.539 115.700 -0.033 0.000 2.567 197 S HA 0.766 5.237 4.470 0.001 0.000 0.270 197 S C -0.632 173.937 174.600 -0.051 0.000 1.152 197 S CA -0.200 57.972 58.200 -0.047 0.000 0.835 197 S CB 0.813 64.013 63.200 -0.001 0.000 1.115 197 S HN 2.645 nan 8.310 nan 0.000 0.459 198 c N 0.453 119.018 118.600 -0.058 0.000 3.170 198 c HA 0.734 5.304 4.570 0.001 0.000 0.319 198 c C -1.004 173.091 174.090 0.007 0.000 1.260 198 c CA -0.481 55.828 56.329 -0.033 0.000 1.374 198 c CB 0.822 43.286 42.510 -0.077 0.000 1.739 198 c HN 1.068 nan 8.230 nan 0.000 0.479 199 Q N 1.995 121.815 119.800 0.033 0.000 2.349 199 Q HA 0.558 4.899 4.340 0.001 0.000 0.254 199 Q C -0.674 175.374 176.000 0.080 0.000 0.980 199 Q CA 0.062 55.899 55.803 0.057 0.000 0.924 199 Q CB 0.504 29.269 28.738 0.045 0.000 1.209 199 Q HN 0.651 nan 8.270 nan 0.000 0.445 200 R N 2.497 123.074 120.500 0.127 0.000 2.564 200 R HA 0.205 4.545 4.340 0.001 0.000 0.284 200 R C -1.424 174.974 176.300 0.163 0.000 1.031 200 R CA -0.815 55.383 56.100 0.165 0.000 0.904 200 R CB 1.551 31.978 30.300 0.212 0.000 1.199 200 R HN 0.599 nan 8.270 nan 0.000 0.443 201 D N 3.497 123.942 120.400 0.074 0.000 2.352 201 D HA 0.082 4.723 4.640 0.001 0.000 0.245 201 D C 0.461 176.733 176.300 -0.047 0.000 1.224 201 D CA -0.331 53.620 54.000 -0.082 0.000 0.879 201 D CB 0.305 41.086 40.800 -0.033 0.000 1.057 201 D HN 0.479 nan 8.370 nan 0.000 0.491 202 F N 1.636 121.650 119.950 0.106 0.000 2.664 202 F HA 0.405 4.933 4.527 0.001 0.000 0.303 202 F C 0.654 176.472 175.800 0.031 0.000 1.092 202 F CA -0.881 57.162 58.000 0.071 0.000 1.305 202 F CB -0.001 39.153 39.000 0.256 0.000 1.054 202 F HN -0.110 nan 8.300 nan 0.000 0.565 203 R N 1.374 121.783 120.500 -0.152 0.000 2.428 203 R HA 0.249 4.590 4.340 0.001 0.000 0.294 203 R C -0.078 176.188 176.300 -0.055 0.000 1.000 203 R CA -0.736 55.322 56.100 -0.070 0.000 0.960 203 R CB 0.431 30.642 30.300 -0.147 0.000 1.076 203 R HN 0.107 nan 8.270 nan 0.000 0.475 204 N N 1.576 120.255 118.700 -0.035 0.000 2.738 204 N HA -0.159 4.582 4.740 0.001 0.000 0.249 204 N C -1.125 174.347 175.510 -0.064 0.000 1.047 204 N CA 1.141 54.165 53.050 -0.043 0.000 0.707 204 N CB -0.554 37.915 38.487 -0.030 0.000 0.937 204 N HN 0.428 nan 8.380 nan 0.000 0.545 205 K N 0.337 120.676 120.400 -0.101 0.000 2.110 205 K HA 0.341 4.661 4.320 0.001 0.000 0.263 205 K C -1.013 175.489 176.600 -0.163 0.000 0.975 205 K CA -1.584 54.609 56.287 -0.155 0.000 0.895 205 K CB 0.907 33.248 32.500 -0.264 0.000 1.060 205 K HN -0.065 nan 8.250 nan 0.000 0.448 206 P HA -0.130 nan 4.420 nan 0.000 0.216 206 P C -0.184 176.791 177.300 -0.541 0.000 1.150 206 P CA 1.507 64.392 63.100 -0.359 0.000 0.837 206 P CB 0.154 31.621 31.700 -0.388 0.000 0.786 207 Y N -1.323 118.912 120.300 -0.109 0.000 2.549 207 Y HA 0.480 5.031 4.550 0.001 0.000 0.339 207 Y C -2.094 173.702 175.900 -0.174 0.000 1.053 207 Y CA -3.143 54.884 58.100 -0.121 0.000 1.105 207 Y CB -0.040 38.352 38.460 -0.113 0.000 1.258 207 Y HN -0.277 nan 8.280 nan 0.000 0.478 208 P HA 0.018 nan 4.420 nan 0.000 0.266 208 P C -0.741 176.409 177.300 -0.251 0.000 1.195 208 P CA 0.014 63.034 63.100 -0.135 0.000 0.768 208 P CB 0.457 32.099 31.700 -0.097 0.000 0.838 209 V N 5.151 124.795 119.914 -0.451 0.000 2.649 209 V HA 0.245 4.366 4.120 0.001 0.000 0.292 209 V C 0.858 176.563 176.094 -0.649 0.000 1.055 209 V CA 0.010 61.951 62.300 -0.600 0.000 1.023 209 V CB 0.433 31.768 31.823 -0.812 0.000 0.992 209 V HN 0.485 nan 8.190 nan 0.000 0.480 210 R N 2.772 123.042 120.500 -0.385 0.000 2.621 210 R HA 0.787 5.127 4.340 0.001 0.000 0.292 210 R C -0.877 175.474 176.300 0.086 0.000 0.969 210 R CA -0.611 55.389 56.100 -0.167 0.000 0.887 210 R CB 2.131 32.352 30.300 -0.131 0.000 1.180 210 R HN 0.751 nan 8.270 nan 0.000 0.450 211 A N 2.691 125.625 122.820 0.190 0.000 2.304 211 A HA 0.396 4.716 4.320 0.001 0.000 0.314 211 A C -0.757 176.925 177.584 0.164 0.000 1.187 211 A CA -0.688 51.516 52.037 0.279 0.000 0.810 211 A CB 0.958 20.184 19.000 0.377 0.000 1.183 211 A HN 0.677 nan 8.150 nan 0.000 0.487 212 K N 3.420 123.853 120.400 0.054 0.000 2.265 212 K HA 0.658 4.979 4.320 0.001 0.000 0.267 212 K C -1.401 175.160 176.600 -0.065 0.000 0.994 212 K CA -0.310 55.884 56.287 -0.154 0.000 0.860 212 K CB 0.567 32.685 32.500 -0.636 0.000 1.099 212 K HN 0.665 nan 8.250 nan 0.000 0.448 213 I N 3.846 124.432 120.570 0.027 0.000 2.389 213 I HA 0.232 4.403 4.170 0.001 0.000 0.288 213 I C -0.634 175.583 176.117 0.167 0.000 0.999 213 I CA -0.779 60.593 61.300 0.121 0.000 1.129 213 I CB 2.153 40.294 38.000 0.236 0.000 1.288 213 I HN 0.541 nan 8.210 nan 0.000 0.444 214 T N 4.908 119.483 114.554 0.036 0.000 2.792 214 T HA 0.339 4.689 4.350 0.001 0.000 0.280 214 T C -1.062 173.513 174.700 -0.208 0.000 0.990 214 T CA -0.465 61.600 62.100 -0.058 0.000 0.960 214 T CB 1.084 69.904 68.868 -0.080 0.000 0.939 214 T HN 0.313 nan 8.240 nan 0.000 0.439 215 Y N 3.887 123.773 120.300 -0.691 0.000 2.356 215 Y HA 0.577 5.128 4.550 0.001 0.000 0.334 215 Y C -1.566 174.113 175.900 -0.370 0.000 0.958 215 Y CA -1.384 56.254 58.100 -0.771 0.000 1.196 215 Y CB 0.625 38.125 38.460 -1.599 0.000 1.137 215 Y HN 0.688 nan 8.280 nan 0.000 0.485 216 Y N 5.140 124.988 120.300 -0.752 0.000 2.362 216 Y HA 0.258 4.808 4.550 0.001 0.000 0.326 216 Y C -0.415 175.200 175.900 -0.475 0.000 1.083 216 Y CA -1.359 56.453 58.100 -0.480 0.000 1.073 216 Y CB 1.204 39.520 38.460 -0.240 0.000 1.211 216 Y HN 0.746 nan 8.280 nan 0.000 0.433 217 Q N 5.773 125.059 119.800 -0.857 0.000 2.435 217 Q HA -0.304 4.036 4.340 0.001 0.000 0.312 217 Q C 0.050 175.755 176.000 -0.491 0.000 1.333 217 Q CA 1.038 56.443 55.803 -0.663 0.000 0.883 217 Q CB -0.644 27.655 28.738 -0.732 0.000 1.170 217 Q HN 0.772 nan 8.270 nan 0.000 0.443 218 K N -3.763 116.259 120.400 -0.630 0.000 3.553 218 K HA -0.120 4.201 4.320 0.001 0.000 0.303 218 K C -0.336 176.031 176.600 -0.388 0.000 1.327 218 K CA 1.635 57.657 56.287 -0.442 0.000 0.983 218 K CB -2.024 30.384 32.500 -0.154 0.000 1.275 218 K HN 0.488 nan 8.250 nan 0.000 0.453 219 T N 1.425 115.690 114.554 -0.480 0.000 2.771 219 T HA 0.548 4.898 4.350 0.001 0.000 0.281 219 T C -0.156 174.426 174.700 -0.198 0.000 0.982 219 T CA -0.637 61.328 62.100 -0.224 0.000 0.978 219 T CB 1.468 70.257 68.868 -0.131 0.000 0.930 219 T HN 0.126 nan 8.240 nan 0.000 0.447 220 L N 4.175 125.394 121.223 -0.007 0.000 2.264 220 L HA 0.552 4.893 4.340 0.001 0.000 0.289 220 L C -0.195 176.697 176.870 0.038 0.000 1.044 220 L CA 0.222 55.094 54.840 0.053 0.000 0.807 220 L CB 1.042 43.190 42.059 0.147 0.000 1.192 220 L HN 0.604 nan 8.230 nan 0.000 0.425 221 T N 4.129 118.696 114.554 0.021 0.000 2.841 221 T HA 0.623 4.973 4.350 0.001 0.000 0.283 221 T C -0.895 173.802 174.700 -0.006 0.000 1.000 221 T CA -0.470 61.654 62.100 0.040 0.000 0.977 221 T CB 1.739 70.646 68.868 0.066 0.000 0.979 221 T HN 0.263 nan 8.240 nan 0.000 0.446 222 V N 4.800 124.671 119.914 -0.071 0.000 2.409 222 V HA 0.552 4.672 4.120 0.001 0.000 0.291 222 V C -0.400 175.613 176.094 -0.135 0.000 1.020 222 V CA -0.754 61.487 62.300 -0.098 0.000 0.848 222 V CB 1.438 33.176 31.823 -0.141 0.000 0.990 222 V HN 0.789 nan 8.190 nan 0.000 0.430 223 M N 5.895 125.461 119.600 -0.056 0.000 2.465 223 M HA 0.636 5.117 4.480 0.001 0.000 0.316 223 M C -1.159 175.252 176.300 0.184 0.000 1.121 223 M CA -0.520 54.791 55.300 0.018 0.000 0.934 223 M CB 2.332 34.892 32.600 -0.066 0.000 1.692 223 M HN 0.319 nan 8.290 nan 0.000 0.444 224 I N 2.613 123.336 120.570 0.255 0.000 2.465 224 I HA 0.315 4.486 4.170 0.001 0.000 0.291 224 I C -0.240 175.996 176.117 0.197 0.000 1.014 224 I CA -0.537 60.924 61.300 0.268 0.000 1.093 224 I CB 1.708 39.822 38.000 0.190 0.000 1.267 224 I HN 0.627 nan 8.210 nan 0.000 0.431 225 N N 5.215 123.921 118.700 0.011 0.000 2.462 225 N HA 0.156 4.896 4.740 0.001 0.000 0.242 225 N C 0.364 175.767 175.510 -0.178 0.000 1.010 225 N CA 0.133 53.044 53.050 -0.233 0.000 0.939 225 N CB 0.552 38.674 38.487 -0.609 0.000 1.127 225 N HN 0.577 nan 8.380 nan 0.000 0.509 226 N N 2.248 120.871 118.700 -0.129 0.000 2.521 226 N HA -0.004 4.736 4.740 0.001 0.000 0.188 226 N C 0.543 175.742 175.510 -0.518 0.000 1.146 226 N CA 0.445 53.346 53.050 -0.248 0.000 0.893 226 N CB 0.022 38.422 38.487 -0.144 0.000 0.975 226 N HN 0.804 nan 8.380 nan 0.000 0.451 227 G N 0.228 108.819 108.800 -0.349 0.000 2.176 227 G HA2 -0.259 3.701 3.960 0.001 0.000 0.252 227 G HA3 -0.259 3.701 3.960 0.001 0.000 0.252 227 G C 0.256 175.045 174.900 -0.186 0.000 1.024 227 G CA -0.004 44.944 45.100 -0.253 0.000 0.755 227 G HN 0.347 nan 8.290 nan 0.000 0.507 228 F N 0.130 120.132 119.950 0.086 0.000 2.664 228 F HA 0.345 4.872 4.527 0.001 0.000 0.296 228 F C 1.787 177.705 175.800 0.196 0.000 1.125 228 F CA 1.089 59.165 58.000 0.127 0.000 1.444 228 F CB 0.440 39.471 39.000 0.052 0.000 1.114 228 F HN 0.245 nan 8.300 nan 0.000 0.576 229 T N 0.782 115.445 114.554 0.182 0.000 2.908 229 T HA 0.297 4.648 4.350 0.001 0.000 0.290 229 T C -1.824 172.527 174.700 -0.581 0.000 1.034 229 T CA -2.199 59.852 62.100 -0.082 0.000 1.010 229 T CB 1.733 70.575 68.868 -0.044 0.000 1.068 229 T HN -0.256 nan 8.240 nan 0.000 0.481 230 P HA 0.020 nan 4.420 nan 0.000 0.226 230 P C 0.145 177.194 177.300 -0.417 0.000 1.153 230 P CA 0.422 63.029 63.100 -0.823 0.000 0.777 230 P CB 0.090 31.485 31.700 -0.508 0.000 0.794 231 D N 1.270 121.496 120.400 -0.291 0.000 2.339 231 D HA 0.001 4.642 4.640 0.001 0.000 0.256 231 D C 1.244 177.413 176.300 -0.219 0.000 1.214 231 D CA 0.042 53.922 54.000 -0.201 0.000 0.877 231 D CB 1.088 41.802 40.800 -0.143 0.000 1.111 231 D HN 0.163 nan 8.370 nan 0.000 0.478 232 K N 2.300 122.583 120.400 -0.194 0.000 2.432 232 K HA 0.028 4.349 4.320 0.001 0.000 0.196 232 K C 0.610 177.046 176.600 -0.274 0.000 1.038 232 K CA 0.672 56.830 56.287 -0.214 0.000 0.986 232 K CB 0.371 32.788 32.500 -0.138 0.000 0.782 232 K HN 0.068 nan 8.250 nan 0.000 0.485 233 N N 1.263 119.842 118.700 -0.202 0.000 2.238 233 N HA -0.013 4.728 4.740 0.001 0.000 0.222 233 N C -0.761 174.662 175.510 -0.144 0.000 1.133 233 N CA 0.114 53.085 53.050 -0.131 0.000 0.854 233 N CB 0.516 39.003 38.487 -0.001 0.000 1.041 233 N HN 0.241 nan 8.380 nan 0.000 0.510 234 D N 0.887 121.136 120.400 -0.253 0.000 2.608 234 D HA -0.006 4.635 4.640 0.001 0.000 0.224 234 D C -0.642 175.555 176.300 -0.172 0.000 1.123 234 D CA -0.056 53.855 54.000 -0.148 0.000 1.030 234 D CB -0.229 40.502 40.800 -0.114 0.000 1.093 234 D HN 0.085 nan 8.370 nan 0.000 0.497 235 Y N 0.706 121.005 120.300 -0.001 0.000 2.308 235 Y HA 0.395 4.946 4.550 0.001 0.000 0.329 235 Y C 1.145 177.071 175.900 0.043 0.000 1.111 235 Y CA -0.370 57.739 58.100 0.014 0.000 1.179 235 Y CB 1.080 39.541 38.460 0.003 0.000 1.201 235 Y HN 0.209 nan 8.280 nan 0.000 0.483 236 E N 3.572 123.916 120.200 0.240 0.000 2.222 236 E HA 0.447 4.798 4.350 0.001 0.000 0.267 236 E C -1.365 175.359 176.600 0.207 0.000 0.884 236 E CA -1.062 55.456 56.400 0.197 0.000 0.764 236 E CB 1.289 31.081 29.700 0.154 0.000 1.169 236 E HN 0.535 nan 8.360 nan 0.000 0.413 237 F N 1.961 121.953 119.950 0.071 0.000 2.607 237 F HA 0.285 4.813 4.527 0.001 0.000 0.374 237 F C 1.310 177.141 175.800 0.052 0.000 1.104 237 F CA 0.519 58.546 58.000 0.046 0.000 1.296 237 F CB 0.905 39.919 39.000 0.024 0.000 1.085 237 F HN 0.646 nan 8.300 nan 0.000 0.584 238 c N 5.107 123.223 118.600 -0.808 0.000 2.403 238 c HA 0.847 5.418 4.570 0.001 0.000 0.380 238 c C 0.476 173.985 174.090 -0.968 0.000 1.490 238 c CA 0.690 56.641 56.329 -0.629 0.000 2.457 238 c CB -0.585 41.749 42.510 -0.294 0.000 2.341 238 c HN 1.080 nan 8.230 nan 0.000 0.626 239 A N 0.513 122.691 122.820 -1.070 0.000 2.609 239 A HA 0.746 5.067 4.320 0.001 0.000 0.291 239 A C -1.406 176.013 177.584 -0.275 0.000 1.096 239 A CA -0.434 51.252 52.037 -0.585 0.000 0.684 239 A CB 1.066 19.906 19.000 -0.266 0.000 1.282 239 A HN 0.555 nan 8.150 nan 0.000 0.412 240 K N 0.648 121.085 120.400 0.061 0.000 2.525 240 K HA 0.634 4.955 4.320 0.001 0.000 0.254 240 K C -2.114 174.547 176.600 0.102 0.000 0.934 240 K CA -0.489 55.897 56.287 0.165 0.000 0.802 240 K CB 2.260 34.975 32.500 0.360 0.000 1.295 240 K HN 0.570 nan 8.250 nan 0.000 0.433 241 V N 2.082 122.040 119.914 0.074 0.000 2.376 241 V HA 0.408 4.529 4.120 0.001 0.000 0.287 241 V C 0.080 176.206 176.094 0.053 0.000 1.015 241 V CA -0.692 61.647 62.300 0.065 0.000 0.834 241 V CB 0.760 32.625 31.823 0.069 0.000 1.001 241 V HN 0.929 nan 8.190 nan 0.000 0.428 242 E N 3.092 123.316 120.200 0.040 0.000 2.366 242 E HA 0.344 4.695 4.350 0.001 0.000 0.266 242 E C 0.747 177.358 176.600 0.018 0.000 1.051 242 E CA -0.340 56.068 56.400 0.013 0.000 0.884 242 E CB 0.117 29.820 29.700 0.006 0.000 1.006 242 E HN 0.816 nan 8.360 nan 0.000 0.417 243 N N -0.127 118.569 118.700 -0.005 0.000 2.721 243 N HA -0.167 4.573 4.740 0.001 0.000 0.249 243 N C 0.025 175.572 175.510 0.061 0.000 1.072 243 N CA 1.117 54.173 53.050 0.010 0.000 0.710 243 N CB -1.173 37.318 38.487 0.006 0.000 0.993 243 N HN 0.802 nan 8.380 nan 0.000 0.547 244 M N 0.930 120.593 119.600 0.106 0.000 2.211 244 M HA 0.229 4.709 4.480 0.001 0.000 0.356 244 M C 0.337 176.772 176.300 0.226 0.000 1.216 244 M CA -0.429 54.970 55.300 0.164 0.000 1.134 244 M CB 1.194 33.912 32.600 0.196 0.000 1.564 244 M HN 0.043 nan 8.290 nan 0.000 0.463 245 V N 6.900 126.911 119.914 0.162 0.000 2.483 245 V HA 0.794 4.914 4.120 0.001 0.000 0.295 245 V C -0.777 175.391 176.094 0.123 0.000 1.035 245 V CA -0.503 61.886 62.300 0.147 0.000 0.896 245 V CB 1.427 33.312 31.823 0.104 0.000 0.986 245 V HN 0.916 nan 8.190 nan 0.000 0.447 246 I N 2.283 122.908 120.570 0.091 0.000 2.994 246 I HA 0.799 4.969 4.170 0.001 0.000 0.306 246 I C -2.756 173.445 176.117 0.141 0.000 1.195 246 I CA -2.522 58.849 61.300 0.119 0.000 1.001 246 I CB 1.780 39.828 38.000 0.081 0.000 1.244 246 I HN 0.415 nan 8.210 nan 0.000 0.437 247 P HA 0.152 nan 4.420 nan 0.000 0.269 247 P C 0.749 178.145 177.300 0.161 0.000 1.215 247 P CA -0.227 62.934 63.100 0.102 0.000 0.780 247 P CB 0.586 32.284 31.700 -0.003 0.000 0.898 248 T N -2.058 112.552 114.554 0.092 0.000 3.023 248 T HA -0.016 4.334 4.350 0.001 0.000 0.266 248 T C 0.531 175.279 174.700 0.080 0.000 1.093 248 T CA 0.763 62.921 62.100 0.097 0.000 1.129 248 T CB -0.137 68.765 68.868 0.056 0.000 0.899 248 T HN 0.431 nan 8.240 nan 0.000 0.491 249 Q N -0.356 119.455 119.800 0.018 0.000 2.359 249 Q HA 0.660 5.000 4.340 0.001 0.000 0.274 249 Q C -0.718 175.143 176.000 -0.232 0.000 1.074 249 Q CA -0.809 54.944 55.803 -0.083 0.000 0.810 249 Q CB 2.511 31.172 28.738 -0.129 0.000 1.342 249 Q HN 0.503 nan 8.270 nan 0.000 0.427 250 G N 0.644 109.201 108.800 -0.406 0.000 2.576 250 G HA2 0.301 4.261 3.960 0.001 0.000 0.290 250 G HA3 0.301 4.261 3.960 0.001 0.000 0.290 250 G C -1.698 172.796 174.900 -0.677 0.000 1.442 250 G CA -0.616 44.047 45.100 -0.727 0.000 0.792 250 G HN 0.504 nan 8.290 nan 0.000 0.491 251 H N -0.256 118.544 119.070 -0.450 0.000 2.487 251 H HA 0.420 4.976 4.556 0.001 0.000 0.333 251 H C -0.531 174.671 175.328 -0.210 0.000 1.114 251 H CA 0.197 56.119 56.048 -0.210 0.000 1.310 251 H CB 1.471 31.252 29.762 0.032 0.000 1.462 251 H HN 0.195 nan 8.280 nan 0.000 0.516 252 F N 0.412 120.437 119.950 0.125 0.000 2.375 252 F HA 0.449 4.977 4.527 0.001 0.000 0.333 252 F C 1.063 176.811 175.800 -0.087 0.000 1.104 252 F CA -0.046 58.000 58.000 0.076 0.000 1.149 252 F CB 1.640 40.627 39.000 -0.021 0.000 1.190 252 F HN 0.551 nan 8.300 nan 0.000 0.533 253 G N 2.085 110.864 108.800 -0.035 0.000 2.704 253 G HA2 0.648 4.608 3.960 0.001 0.000 0.293 253 G HA3 0.648 4.608 3.960 0.001 0.000 0.293 253 G C -2.212 172.563 174.900 -0.210 0.000 1.421 253 G CA -0.645 43.953 45.100 -0.837 0.000 0.870 253 G HN 0.713 nan 8.290 nan 0.000 0.492 254 I N 0.818 121.238 120.570 -0.249 0.000 2.656 254 I HA 0.731 4.902 4.170 0.001 0.000 0.292 254 I C -0.345 175.778 176.117 0.010 0.000 1.144 254 I CA -0.568 60.755 61.300 0.038 0.000 1.038 254 I CB 2.160 40.253 38.000 0.155 0.000 1.244 254 I HN 0.804 nan 8.210 nan 0.000 0.420 255 S N 5.565 121.348 115.700 0.138 0.000 2.651 255 S HA 1.017 5.488 4.470 0.001 0.000 0.279 255 S C -0.951 173.702 174.600 0.089 0.000 1.148 255 S CA -0.345 57.952 58.200 0.162 0.000 0.837 255 S CB 2.067 65.470 63.200 0.339 0.000 1.138 255 S HN 1.128 nan 8.310 nan 0.000 0.478 256 A N 0.048 122.895 122.820 0.045 0.000 2.599 256 A HA 1.028 5.349 4.320 0.001 0.000 0.290 256 A C -0.893 176.634 177.584 -0.095 0.000 1.101 256 A CA -0.517 51.466 52.037 -0.090 0.000 0.674 256 A CB 0.860 19.678 19.000 -0.303 0.000 1.277 256 A HN 2.293 nan 8.150 nan 0.000 0.419 257 A N -0.321 122.383 122.820 -0.193 0.000 2.612 257 A HA 0.911 5.232 4.320 0.001 0.000 0.293 257 A C -0.367 177.161 177.584 -0.094 0.000 1.075 257 A CA 0.183 52.154 52.037 -0.110 0.000 0.680 257 A CB 1.066 20.021 19.000 -0.074 0.000 1.279 257 A HN 2.237 nan 8.150 nan 0.000 0.411 258 T N -0.997 113.548 114.554 -0.014 0.000 2.912 258 T HA 0.810 5.161 4.350 0.001 0.000 0.288 258 T C 0.505 175.204 174.700 -0.001 0.000 1.030 258 T CA 0.099 62.233 62.100 0.056 0.000 1.020 258 T CB 1.744 70.665 68.868 0.089 0.000 1.056 258 T HN 1.595 nan 8.240 nan 0.000 0.480 259 G N 0.406 109.196 108.800 -0.017 0.000 3.410 259 G HA2 0.545 4.506 3.960 0.001 0.000 0.189 259 G HA3 0.545 4.506 3.960 0.001 0.000 0.189 259 G C 1.120 175.979 174.900 -0.068 0.000 1.404 259 G CA -0.078 44.978 45.100 -0.074 0.000 0.898 259 G HN 0.986 nan 8.290 nan 0.000 0.650 260 G N -0.247 108.484 108.800 -0.114 0.000 2.394 260 G HA2 0.119 4.079 3.960 0.001 0.000 0.214 260 G HA3 0.119 4.079 3.960 0.001 0.000 0.214 260 G C 0.757 175.627 174.900 -0.049 0.000 1.176 260 G CA 0.229 45.282 45.100 -0.079 0.000 0.786 260 G HN 0.322 nan 8.290 nan 0.000 0.533 261 L N 0.753 121.934 121.223 -0.070 0.000 2.375 261 L HA 0.617 4.958 4.340 0.001 0.000 0.271 261 L C 0.074 176.962 176.870 0.030 0.000 1.107 261 L CA -0.592 54.245 54.840 -0.004 0.000 0.806 261 L CB 1.773 43.848 42.059 0.026 0.000 1.146 261 L HN 0.156 nan 8.230 nan 0.000 0.447 262 A N 1.826 124.681 122.820 0.059 0.000 2.414 262 A HA 0.567 4.888 4.320 0.001 0.000 0.286 262 A C -1.386 176.250 177.584 0.088 0.000 1.073 262 A CA -0.757 51.335 52.037 0.092 0.000 0.727 262 A CB 0.830 19.872 19.000 0.069 0.000 1.215 262 A HN 0.600 nan 8.150 nan 0.000 0.430 263 D N 1.070 121.536 120.400 0.110 0.000 2.277 263 D HA 0.312 4.952 4.640 0.001 0.000 0.250 263 D C -0.746 175.551 176.300 -0.004 0.000 1.032 263 D CA -0.070 53.917 54.000 -0.022 0.000 0.947 263 D CB 1.264 41.941 40.800 -0.205 0.000 1.159 263 D HN 0.482 nan 8.370 nan 0.000 0.460 264 D N 0.747 121.124 120.400 -0.039 0.000 2.312 264 D HA 0.103 4.743 4.640 0.001 0.000 0.252 264 D C -0.163 176.100 176.300 -0.061 0.000 1.150 264 D CA 0.219 54.231 54.000 0.021 0.000 0.870 264 D CB 0.609 41.420 40.800 0.018 0.000 1.153 264 D HN 0.259 nan 8.370 nan 0.000 0.457 265 H N 2.422 121.537 119.070 0.076 0.000 2.638 265 H HA 0.253 4.809 4.556 0.001 0.000 0.303 265 H C -0.733 174.630 175.328 0.058 0.000 1.034 265 H CA -0.649 55.446 56.048 0.079 0.000 1.225 265 H CB 1.215 31.013 29.762 0.061 0.000 1.394 265 H HN 0.264 nan 8.280 nan 0.000 0.477 266 D N 2.722 123.220 120.400 0.163 0.000 2.498 266 D HA 0.164 4.805 4.640 0.001 0.000 0.247 266 D C -0.410 175.983 176.300 0.154 0.000 1.070 266 D CA -0.549 53.523 54.000 0.120 0.000 0.842 266 D CB 3.432 44.281 40.800 0.081 0.000 1.361 266 D HN 0.214 nan 8.370 nan 0.000 0.484 267 V N 3.119 123.115 119.914 0.136 0.000 2.417 267 V HA 0.150 4.271 4.120 0.001 0.000 0.291 267 V C 0.289 176.501 176.094 0.195 0.000 1.024 267 V CA -0.342 62.073 62.300 0.192 0.000 0.861 267 V CB 1.271 33.228 31.823 0.224 0.000 0.985 267 V HN 0.427 nan 8.190 nan 0.000 0.436 268 L N 5.340 126.660 121.223 0.161 0.000 2.202 268 L HA 0.351 4.691 4.340 0.001 0.000 0.205 268 L C 0.951 177.919 176.870 0.163 0.000 1.083 268 L CA 1.469 56.387 54.840 0.131 0.000 0.790 268 L CB -0.125 41.973 42.059 0.064 0.000 0.942 268 L HN 0.928 nan 8.230 nan 0.000 0.452 269 S N -2.391 113.355 115.700 0.078 0.000 2.567 269 S HA 0.550 5.021 4.470 0.001 0.000 0.270 269 S C -1.282 173.098 174.600 -0.366 0.000 1.152 269 S CA -0.726 57.400 58.200 -0.124 0.000 0.835 269 S CB 1.582 64.760 63.200 -0.037 0.000 1.115 269 S HN -0.098 nan 8.310 nan 0.000 0.459 270 F N 1.757 121.136 119.950 -0.953 0.000 2.659 270 F HA 0.628 5.156 4.527 0.001 0.000 0.342 270 F C -1.706 173.861 175.800 -0.387 0.000 1.168 270 F CA -0.900 56.661 58.000 -0.732 0.000 1.003 270 F CB 0.971 39.262 39.000 -1.182 0.000 1.267 270 F HN 0.679 nan 8.300 nan 0.000 0.463 271 L N 5.734 126.949 121.223 -0.013 0.000 2.319 271 L HA 0.550 4.890 4.340 0.001 0.000 0.281 271 L C -0.206 176.740 176.870 0.127 0.000 1.005 271 L CA -0.531 54.404 54.840 0.159 0.000 0.828 271 L CB 1.926 44.102 42.059 0.195 0.000 1.227 271 L HN 0.453 nan 8.230 nan 0.000 0.415 272 T N 2.610 117.198 114.554 0.057 0.000 2.829 272 T HA 0.668 5.019 4.350 0.001 0.000 0.282 272 T C -0.692 173.838 174.700 -0.282 0.000 0.990 272 T CA -0.215 61.867 62.100 -0.031 0.000 1.028 272 T CB 0.947 69.809 68.868 -0.010 0.000 0.951 272 T HN 0.105 nan 8.240 nan 0.000 0.460 273 F N 1.397 121.390 119.950 0.072 0.000 2.540 273 F HA 0.448 4.976 4.527 0.001 0.000 0.317 273 F C 0.300 176.053 175.800 -0.078 0.000 1.104 273 F CA -1.085 56.938 58.000 0.040 0.000 0.913 273 F CB 2.071 41.124 39.000 0.089 0.000 1.170 273 F HN 0.381 nan 8.300 nan 0.000 0.450 274 Q N 3.729 123.475 119.800 -0.090 0.000 2.243 274 Q HA 0.645 4.985 4.340 0.001 0.000 0.252 274 Q C -1.634 174.366 176.000 0.001 0.000 0.909 274 Q CA -0.539 55.108 55.803 -0.260 0.000 0.922 274 Q CB 1.101 29.460 28.738 -0.632 0.000 1.215 274 Q HN 0.721 nan 8.270 nan 0.000 0.427 275 L N 3.036 124.298 121.223 0.066 0.000 2.322 275 L HA 0.575 4.915 4.340 0.001 0.000 0.281 275 L C -0.341 176.540 176.870 0.019 0.000 1.014 275 L CA -0.823 54.068 54.840 0.084 0.000 0.815 275 L CB 1.936 44.073 42.059 0.129 0.000 1.247 275 L HN 0.634 nan 8.230 nan 0.000 0.421 276 T N 0.921 115.415 114.554 -0.099 0.000 2.912 276 T HA 0.499 4.850 4.350 0.001 0.000 0.288 276 T C -0.377 174.184 174.700 -0.231 0.000 1.030 276 T CA -0.474 61.507 62.100 -0.199 0.000 1.020 276 T CB 2.235 70.868 68.868 -0.393 0.000 1.056 276 T HN 0.799 nan 8.240 nan 0.000 0.480 277 E N 0.000 120.107 120.200 -0.154 0.000 2.725 277 E HA 0.000 4.351 4.350 0.001 0.000 0.291 277 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 277 E CB 0.000 29.642 29.700 -0.098 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440