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 2ddd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSVITSEMKI EVRMEGAVNG HKFVITGKGS GQPFEGIQNV DLTVIEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFVK YPEEIVDYFK QSFPEGYSWE RSMSYEDGGI DATA SEQUENCE CLATNNITMK KDGSNCFVNE IRFDGVNFPA NGPVMQRKTV KWESSTEKMY DATA SEQUENCE VRDGVLKGDV NMALLLQGGG HYRCDFRTTY KAKKVVQLPD YHFVDHLMEI DATA SEQUENCE TSHDKDYNKV KLYEHAKAHS GLPRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 S N 2.226 117.960 115.700 0.056 0.000 2.525 2 S HA 0.569 5.048 4.470 0.015 0.000 0.278 2 S C 0.666 175.328 174.600 0.103 0.000 1.234 2 S CA 0.144 58.401 58.200 0.094 0.000 1.058 2 S CB 1.574 64.853 63.200 0.132 0.000 0.983 2 S HN 1.622 nan 8.310 nan 0.000 0.495 3 V N 3.622 123.601 119.914 0.108 0.000 3.483 3 V HA 0.473 4.602 4.120 0.015 0.000 0.301 3 V C 0.355 176.485 176.094 0.060 0.000 1.389 3 V CA -0.445 61.903 62.300 0.080 0.000 1.101 3 V CB -0.549 31.314 31.823 0.067 0.000 0.971 3 V HN 0.683 nan 8.190 nan 0.000 0.434 4 I N 1.755 122.377 120.570 0.087 0.000 2.754 4 I HA 0.347 4.526 4.170 0.015 0.000 0.285 4 I C 0.540 176.704 176.117 0.077 0.000 1.166 4 I CA 1.170 62.467 61.300 -0.004 0.000 1.417 4 I CB 0.942 38.897 38.000 -0.076 0.000 1.382 4 I HN 0.321 nan 8.210 nan 0.000 0.588 5 T N 2.383 116.909 114.554 -0.046 0.000 2.916 5 T HA 0.255 4.614 4.350 0.015 0.000 0.292 5 T C 1.121 175.829 174.700 0.014 0.000 1.055 5 T CA -0.051 62.113 62.100 0.106 0.000 1.009 5 T CB 1.274 70.178 68.868 0.061 0.000 1.118 5 T HN 0.747 nan 8.240 nan 0.000 0.497 6 S N 1.886 117.737 115.700 0.251 0.000 2.402 6 S HA -0.033 4.446 4.470 0.015 0.000 0.233 6 S C 0.406 175.076 174.600 0.116 0.000 1.030 6 S CA 0.965 59.305 58.200 0.234 0.000 1.003 6 S CB -0.378 63.010 63.200 0.314 0.000 0.813 6 S HN 0.758 nan 8.310 nan 0.000 0.477 7 E N 0.671 120.925 120.200 0.091 0.000 2.216 7 E HA 0.596 4.955 4.350 0.015 0.000 0.260 7 E C -1.168 175.471 176.600 0.066 0.000 0.880 7 E CA -0.147 56.306 56.400 0.089 0.000 0.765 7 E CB 1.651 31.396 29.700 0.075 0.000 1.174 7 E HN 0.379 nan 8.360 nan 0.000 0.417 8 M N 2.079 121.752 119.600 0.121 0.000 2.518 8 M HA 0.439 4.928 4.480 0.015 0.000 0.300 8 M C -0.491 175.908 176.300 0.165 0.000 1.175 8 M CA -1.199 54.152 55.300 0.085 0.000 0.890 8 M CB 2.126 34.749 32.600 0.038 0.000 1.710 8 M HN 0.056 nan 8.290 nan 0.000 0.453 9 K N 1.947 122.397 120.400 0.084 0.000 2.090 9 K HA 0.712 5.042 4.320 0.015 0.000 0.250 9 K C -0.828 175.903 176.600 0.219 0.000 1.004 9 K CA -0.236 56.120 56.287 0.115 0.000 0.919 9 K CB 1.139 33.670 32.500 0.052 0.000 1.045 9 K HN 0.631 nan 8.250 nan 0.000 0.471 10 I N 1.156 121.844 120.570 0.196 0.000 2.533 10 I HA 0.244 4.423 4.170 0.015 0.000 0.290 10 I C -0.419 175.800 176.117 0.169 0.000 1.056 10 I CA -0.473 60.976 61.300 0.248 0.000 1.057 10 I CB 2.212 40.339 38.000 0.212 0.000 1.240 10 I HN 0.362 nan 8.210 nan 0.000 0.423 11 E N 5.286 125.596 120.200 0.184 0.000 2.224 11 E HA 0.631 4.990 4.350 0.015 0.000 0.265 11 E C -1.372 175.330 176.600 0.169 0.000 0.878 11 E CA -0.685 55.800 56.400 0.143 0.000 0.759 11 E CB 3.138 32.906 29.700 0.114 0.000 1.164 11 E HN 0.425 nan 8.360 nan 0.000 0.414 12 V N 0.477 120.493 119.914 0.171 0.000 3.007 12 V HA 0.741 4.870 4.120 0.015 0.000 0.311 12 V C -0.868 175.356 176.094 0.216 0.000 1.120 12 V CA -0.968 61.466 62.300 0.222 0.000 0.980 12 V CB 2.158 34.192 31.823 0.351 0.000 1.033 12 V HN 0.698 nan 8.190 nan 0.000 0.429 13 R N 3.839 124.467 120.500 0.213 0.000 2.515 13 R HA 0.680 5.029 4.340 0.015 0.000 0.291 13 R C -1.546 174.867 176.300 0.189 0.000 1.046 13 R CA -0.610 55.605 56.100 0.193 0.000 0.914 13 R CB 2.054 32.423 30.300 0.115 0.000 1.191 13 R HN 1.063 nan 8.270 nan 0.000 0.435 14 M N 3.714 123.471 119.600 0.260 0.000 2.311 14 M HA 0.429 4.918 4.480 0.015 0.000 0.325 14 M C -1.372 174.995 176.300 0.111 0.000 1.061 14 M CA -0.319 55.084 55.300 0.172 0.000 0.957 14 M CB 1.905 34.632 32.600 0.213 0.000 1.646 14 M HN 0.614 nan 8.290 nan 0.000 0.434 15 E N 2.836 123.027 120.200 -0.015 0.000 2.248 15 E HA 0.771 5.130 4.350 0.015 0.000 0.267 15 E C -0.688 175.742 176.600 -0.284 0.000 0.877 15 E CA -0.735 55.583 56.400 -0.136 0.000 0.759 15 E CB 2.505 32.151 29.700 -0.090 0.000 1.182 15 E HN 0.955 nan 8.360 nan 0.000 0.418 16 G N 0.751 109.151 108.800 -0.667 0.000 2.490 16 G HA2 0.705 4.674 3.960 0.015 0.000 0.308 16 G HA3 0.705 4.674 3.960 0.015 0.000 0.308 16 G C -1.815 172.599 174.900 -0.809 0.000 1.286 16 G CA -0.143 44.556 45.100 -0.669 0.000 0.825 16 G HN 0.581 nan 8.290 nan 0.000 0.479 17 A N -1.243 121.416 122.820 -0.268 0.000 2.566 17 A HA 0.739 5.068 4.320 0.015 0.000 0.297 17 A C -1.626 176.125 177.584 0.279 0.000 1.059 17 A CA -0.437 51.639 52.037 0.066 0.000 0.691 17 A CB 1.879 20.888 19.000 0.015 0.000 1.282 17 A HN 1.618 nan 8.150 nan 0.000 0.401 18 V N 2.582 122.695 119.914 0.332 0.000 2.482 18 V HA 0.402 4.531 4.120 0.015 0.000 0.295 18 V C 0.098 176.303 176.094 0.184 0.000 1.026 18 V CA -0.512 61.857 62.300 0.115 0.000 0.856 18 V CB 1.260 32.750 31.823 -0.554 0.000 1.001 18 V HN 1.030 nan 8.190 nan 0.000 0.424 19 N N 3.843 122.655 118.700 0.188 0.000 2.725 19 N HA -0.212 4.537 4.740 0.015 0.000 0.249 19 N C 1.161 176.772 175.510 0.169 0.000 1.103 19 N CA 1.970 55.125 53.050 0.175 0.000 0.707 19 N CB -1.043 37.556 38.487 0.187 0.000 1.043 19 N HN 1.534 nan 8.380 nan 0.000 0.553 20 G N -1.652 107.244 108.800 0.159 0.000 2.199 20 G HA2 -0.372 3.597 3.960 0.015 0.000 0.254 20 G HA3 -0.372 3.597 3.960 0.015 0.000 0.254 20 G C -0.109 174.898 174.900 0.178 0.000 0.982 20 G CA 0.544 45.725 45.100 0.136 0.000 0.632 20 G HN 0.858 nan 8.290 nan 0.000 0.529 21 H N 1.830 121.012 119.070 0.187 0.000 2.782 21 H HA 0.590 5.155 4.556 0.015 0.000 0.285 21 H C 0.751 176.276 175.328 0.329 0.000 1.093 21 H CA -0.164 56.033 56.048 0.249 0.000 1.410 21 H CB 0.351 30.304 29.762 0.319 0.000 1.439 21 H HN 0.306 nan 8.280 nan 0.000 0.469 22 K N 4.997 125.331 120.400 -0.110 0.000 2.202 22 K HA 0.317 4.646 4.320 0.015 0.000 0.264 22 K C -0.928 175.717 176.600 0.075 0.000 1.010 22 K CA -0.341 55.906 56.287 -0.067 0.000 0.940 22 K CB 0.925 33.358 32.500 -0.111 0.000 0.983 22 K HN 0.532 nan 8.250 nan 0.000 0.475 23 F N -2.555 117.430 119.950 0.059 0.000 2.719 23 F HA 0.561 5.096 4.527 0.013 0.000 0.309 23 F C -1.609 174.255 175.800 0.107 0.000 1.138 23 F CA -1.324 56.741 58.000 0.108 0.000 0.943 23 F CB 0.908 40.044 39.000 0.225 0.000 1.304 23 F HN 0.109 nan 8.300 nan 0.000 0.445 24 V N 2.829 122.927 119.914 0.308 0.000 2.686 24 V HA 0.618 4.747 4.120 0.015 0.000 0.306 24 V C -0.682 175.600 176.094 0.313 0.000 1.065 24 V CA -0.653 61.777 62.300 0.218 0.000 0.894 24 V CB 1.927 33.819 31.823 0.115 0.000 1.004 24 V HN 0.771 nan 8.190 nan 0.000 0.424 25 I N 3.750 124.528 120.570 0.346 0.000 2.533 25 I HA 0.650 4.829 4.170 0.015 0.000 0.290 25 I C -0.031 176.252 176.117 0.277 0.000 1.056 25 I CA -0.332 61.172 61.300 0.340 0.000 1.057 25 I CB 2.733 41.034 38.000 0.502 0.000 1.240 25 I HN 0.772 nan 8.210 nan 0.000 0.423 26 T N 1.377 116.034 114.554 0.172 0.000 2.930 26 T HA 0.951 5.310 4.350 0.015 0.000 0.290 26 T C -0.299 174.439 174.700 0.064 0.000 1.052 26 T CA -0.933 61.247 62.100 0.134 0.000 1.017 26 T CB 2.365 71.293 68.868 0.101 0.000 1.137 26 T HN 0.905 nan 8.240 nan 0.000 0.511 27 G N 0.376 109.213 108.800 0.062 0.000 2.601 27 G HA2 0.617 4.586 3.960 0.015 0.000 0.291 27 G HA3 0.617 4.586 3.960 0.015 0.000 0.291 27 G C -2.122 172.805 174.900 0.045 0.000 1.456 27 G CA -1.112 43.996 45.100 0.012 0.000 0.804 27 G HN 0.780 nan 8.290 nan 0.000 0.499 28 K N -0.516 119.901 120.400 0.028 0.000 2.464 28 K HA 0.776 5.105 4.320 0.015 0.000 0.253 28 K C -0.158 176.461 176.600 0.032 0.000 0.933 28 K CA -0.611 55.702 56.287 0.043 0.000 0.801 28 K CB 2.792 35.314 32.500 0.035 0.000 1.271 28 K HN 1.006 nan 8.250 nan 0.000 0.430 29 G N 0.077 108.904 108.800 0.046 0.000 2.650 29 G HA2 0.639 4.608 3.960 0.015 0.000 0.310 29 G HA3 0.639 4.608 3.960 0.015 0.000 0.310 29 G C -1.479 173.442 174.900 0.035 0.000 1.270 29 G CA -0.567 44.549 45.100 0.026 0.000 0.810 29 G HN 0.626 nan 8.290 nan 0.000 0.493 30 S N -2.105 113.595 115.700 0.000 0.000 2.588 30 S HA 0.895 5.374 4.470 0.015 0.000 0.269 30 S C -0.418 174.132 174.600 -0.084 0.000 1.157 30 S CA 0.063 58.275 58.200 0.019 0.000 0.824 30 S CB 1.627 64.851 63.200 0.040 0.000 1.126 30 S HN 2.265 nan 8.310 nan 0.000 0.464 31 G N -0.227 108.565 108.800 -0.014 0.000 2.660 31 G HA2 0.611 4.580 3.960 0.015 0.000 0.290 31 G HA3 0.611 4.580 3.960 0.015 0.000 0.290 31 G C -2.128 172.920 174.900 0.248 0.000 1.432 31 G CA -0.789 44.244 45.100 -0.113 0.000 0.807 31 G HN 0.695 nan 8.290 nan 0.000 0.485 32 Q N 0.787 120.740 119.800 0.255 0.000 2.523 32 Q HA 0.247 4.596 4.340 0.015 0.000 0.251 32 Q C -1.996 174.166 176.000 0.270 0.000 1.033 32 Q CA -1.770 54.172 55.803 0.231 0.000 0.746 32 Q CB 2.854 31.693 28.738 0.168 0.000 1.189 32 Q HN 0.218 nan 8.270 nan 0.000 0.508 33 P HA -0.214 nan 4.420 nan 0.000 0.216 33 P C 0.413 177.653 177.300 -0.100 0.000 1.154 33 P CA 1.545 64.546 63.100 -0.165 0.000 0.865 33 P CB 0.150 31.507 31.700 -0.571 0.000 0.789 34 F N -1.095 118.941 119.950 0.144 0.000 2.407 34 F HA -0.062 4.475 4.527 0.017 0.000 0.299 34 F C 1.906 177.787 175.800 0.135 0.000 1.097 34 F CA 0.610 58.685 58.000 0.126 0.000 1.422 34 F CB -0.453 38.606 39.000 0.098 0.000 1.067 34 F HN -0.095 nan 8.300 nan 0.000 0.539 35 E N -0.348 120.023 120.200 0.285 0.000 2.472 35 E HA 0.176 4.535 4.350 0.015 0.000 0.196 35 E C 1.516 178.252 176.600 0.226 0.000 1.033 35 E CA 0.518 57.052 56.400 0.223 0.000 0.886 35 E CB 0.237 30.039 29.700 0.169 0.000 0.944 35 E HN 0.232 nan 8.360 nan 0.000 0.492 36 G N 1.561 110.503 108.800 0.236 0.000 2.198 36 G HA2 -0.276 3.693 3.960 0.015 0.000 0.257 36 G HA3 -0.276 3.693 3.960 0.015 0.000 0.257 36 G C 0.222 175.256 174.900 0.223 0.000 1.042 36 G CA 0.694 45.938 45.100 0.240 0.000 0.791 36 G HN 0.367 nan 8.290 nan 0.000 0.502 37 I N -3.119 117.543 120.570 0.154 0.000 2.785 37 I HA 0.946 5.125 4.170 0.015 0.000 0.302 37 I C -0.476 175.571 176.117 -0.116 0.000 1.069 37 I CA -1.338 59.955 61.300 -0.011 0.000 1.045 37 I CB 2.309 40.318 38.000 0.016 0.000 1.236 37 I HN 0.362 nan 8.210 nan 0.000 0.429 38 Q N 3.123 122.765 119.800 -0.263 0.000 2.575 38 Q HA 0.574 4.923 4.340 0.015 0.000 0.290 38 Q C -2.182 173.723 176.000 -0.159 0.000 0.963 38 Q CA -1.037 54.546 55.803 -0.366 0.000 0.783 38 Q CB 2.364 30.581 28.738 -0.867 0.000 1.467 38 Q HN 0.862 nan 8.270 nan 0.000 0.402 39 N N -0.290 118.348 118.700 -0.104 0.000 2.284 39 N HA 0.770 5.519 4.740 0.015 0.000 0.289 39 N C -2.032 173.468 175.510 -0.017 0.000 1.179 39 N CA -0.828 52.232 53.050 0.017 0.000 0.774 39 N CB 2.922 41.451 38.487 0.069 0.000 1.548 39 N HN 0.363 nan 8.380 nan 0.000 0.473 40 V N 0.869 120.791 119.914 0.014 0.000 2.891 40 V HA 0.312 4.441 4.120 0.015 0.000 0.304 40 V C -1.808 174.275 176.094 -0.018 0.000 1.171 40 V CA -0.643 61.657 62.300 0.000 0.000 0.943 40 V CB 2.253 34.083 31.823 0.012 0.000 1.037 40 V HN 0.656 nan 8.190 nan 0.000 0.427 41 D N 6.303 126.685 120.400 -0.030 0.000 2.349 41 D HA 0.520 5.169 4.640 0.015 0.000 0.232 41 D C -0.574 175.681 176.300 -0.077 0.000 1.071 41 D CA 0.041 54.012 54.000 -0.048 0.000 0.832 41 D CB 2.017 42.798 40.800 -0.031 0.000 1.086 41 D HN 0.397 nan 8.370 nan 0.000 0.504 42 L N 1.261 122.414 121.223 -0.117 0.000 2.331 42 L HA 0.544 4.893 4.340 0.015 0.000 0.275 42 L C 0.332 177.163 176.870 -0.066 0.000 1.022 42 L CA -0.531 54.225 54.840 -0.140 0.000 0.812 42 L CB 1.859 43.768 42.059 -0.250 0.000 1.257 42 L HN 0.129 nan 8.230 nan 0.000 0.435 43 T N 1.079 115.628 114.554 -0.008 0.000 2.928 43 T HA 0.327 4.686 4.350 0.015 0.000 0.296 43 T C -0.430 174.328 174.700 0.096 0.000 1.000 43 T CA -0.450 61.667 62.100 0.028 0.000 0.989 43 T CB 1.931 70.812 68.868 0.022 0.000 1.005 43 T HN 0.166 nan 8.240 nan 0.000 0.442 44 V N 5.469 125.454 119.914 0.119 0.000 2.439 44 V HA 0.189 4.318 4.120 0.015 0.000 0.271 44 V C 1.485 177.656 176.094 0.129 0.000 1.040 44 V CA -0.002 62.400 62.300 0.170 0.000 1.002 44 V CB -0.047 31.878 31.823 0.171 0.000 1.000 44 V HN 0.906 nan 8.190 nan 0.000 0.477 45 I N 0.907 121.561 120.570 0.139 0.000 3.941 45 I HA 0.471 4.650 4.170 0.015 0.000 0.321 45 I C 0.514 176.693 176.117 0.104 0.000 1.284 45 I CA 0.373 61.735 61.300 0.104 0.000 1.226 45 I CB 0.373 38.427 38.000 0.090 0.000 1.045 45 I HN 0.498 nan 8.210 nan 0.000 0.420 46 E N 0.746 121.031 120.200 0.140 0.000 2.321 46 E HA 0.478 4.837 4.350 0.015 0.000 0.278 46 E C -0.028 176.686 176.600 0.190 0.000 0.902 46 E CA -0.211 56.266 56.400 0.129 0.000 0.758 46 E CB 2.111 31.871 29.700 0.099 0.000 1.213 46 E HN 0.240 nan 8.360 nan 0.000 0.426 47 G N 1.815 110.710 108.800 0.158 0.000 2.176 47 G HA2 -0.232 3.737 3.960 0.015 0.000 0.253 47 G HA3 -0.232 3.737 3.960 0.015 0.000 0.253 47 G C 0.465 175.553 174.900 0.313 0.000 0.979 47 G CA -0.192 45.047 45.100 0.232 0.000 0.641 47 G HN 0.730 nan 8.290 nan 0.000 0.530 48 G N 0.740 109.648 108.800 0.180 0.000 2.444 48 G HA2 0.635 4.604 3.960 0.015 0.000 0.268 48 G HA3 0.635 4.604 3.960 0.015 0.000 0.268 48 G C -1.234 173.718 174.900 0.086 0.000 1.203 48 G CA -0.247 44.919 45.100 0.109 0.000 0.835 48 G HN 0.361 nan 8.290 nan 0.000 0.543 49 P HA 0.245 nan 4.420 nan 0.000 0.280 49 P C -0.069 177.163 177.300 -0.113 0.000 1.244 49 P CA -0.425 62.662 63.100 -0.021 0.000 0.784 49 P CB 1.361 33.044 31.700 -0.028 0.000 0.913 50 L N 5.562 126.649 121.223 -0.227 0.000 2.499 50 L HA 0.074 4.423 4.340 0.015 0.000 0.273 50 L C -0.678 175.825 176.870 -0.610 0.000 1.195 50 L CA -1.153 53.344 54.840 -0.572 0.000 0.882 50 L CB 0.175 41.655 42.059 -0.965 0.000 1.133 50 L HN 0.344 nan 8.230 nan 0.000 0.483 51 P HA -0.015 nan 4.420 nan 0.000 0.245 51 P C -0.304 176.830 177.300 -0.278 0.000 1.206 51 P CA 0.481 63.355 63.100 -0.378 0.000 0.781 51 P CB 0.088 31.597 31.700 -0.319 0.000 0.994 52 F N -1.057 118.711 119.950 -0.303 0.000 2.575 52 F HA 0.811 5.346 4.527 0.014 0.000 0.330 52 F C -0.115 175.470 175.800 -0.357 0.000 1.056 52 F CA -2.433 55.369 58.000 -0.330 0.000 0.964 52 F CB 0.211 38.993 39.000 -0.364 0.000 1.258 52 F HN -0.205 nan 8.300 nan 0.000 0.484 53 A N 1.773 124.514 122.820 -0.132 0.000 2.522 53 A HA 0.123 4.452 4.320 0.015 0.000 0.256 53 A C 0.620 178.119 177.584 -0.142 0.000 1.086 53 A CA -0.241 51.654 52.037 -0.237 0.000 0.763 53 A CB -0.866 18.000 19.000 -0.223 0.000 1.024 53 A HN 0.939 nan 8.150 nan 0.000 0.502 54 F N 1.791 121.460 119.950 -0.468 0.000 2.250 54 F HA -0.190 4.345 4.527 0.012 0.000 0.301 54 F C 1.627 177.404 175.800 -0.038 0.000 1.077 54 F CA 2.231 60.061 58.000 -0.283 0.000 1.348 54 F CB 0.152 38.929 39.000 -0.371 0.000 1.040 54 F HN 0.714 nan 8.300 nan 0.000 0.509 55 D N 0.739 121.199 120.400 0.101 0.000 2.190 55 D HA -0.233 4.416 4.640 0.015 0.000 0.200 55 D C 2.296 178.832 176.300 0.394 0.000 0.992 55 D CA 1.837 55.953 54.000 0.193 0.000 0.854 55 D CB -0.534 40.189 40.800 -0.129 0.000 0.936 55 D HN 0.566 nan 8.370 nan 0.000 0.462 56 I N -2.081 118.632 120.570 0.237 0.000 2.614 56 I HA -0.152 4.027 4.170 0.015 0.000 0.258 56 I C 1.855 178.195 176.117 0.371 0.000 1.189 56 I CA 0.956 62.530 61.300 0.457 0.000 1.462 56 I CB -0.293 37.840 38.000 0.221 0.000 1.092 56 I HN -0.085 nan 8.210 nan 0.000 0.442 57 L N 1.248 122.464 121.223 -0.012 0.000 2.354 57 L HA -0.005 4.344 4.340 0.015 0.000 0.212 57 L C 2.855 179.785 176.870 0.100 0.000 1.091 57 L CA 1.103 55.761 54.840 -0.303 0.000 0.828 57 L CB -0.888 40.782 42.059 -0.649 0.000 0.973 57 L HN 0.380 nan 8.230 nan 0.000 0.461 58 T N -2.736 112.038 114.554 0.366 0.000 2.699 58 T HA -0.257 4.102 4.350 0.015 0.000 0.268 58 T C 1.856 176.777 174.700 0.369 0.000 1.036 58 T CA 2.009 64.415 62.100 0.511 0.000 1.147 58 T CB -1.057 68.146 68.868 0.558 0.000 0.862 58 T HN 0.460 nan 8.240 nan 0.000 0.446 59 T N -0.500 114.196 114.554 0.236 0.000 3.113 59 T HA 0.386 4.745 4.350 0.015 0.000 0.263 59 T C 2.089 176.875 174.700 0.143 0.000 1.143 59 T CA 0.670 62.830 62.100 0.099 0.000 1.090 59 T CB -0.522 68.345 68.868 -0.002 0.000 0.922 59 T HN 0.559 nan 8.240 nan 0.000 0.521 60 A N 0.327 123.267 122.820 0.201 0.000 2.016 60 A HA 0.401 4.730 4.320 0.015 0.000 0.217 60 A C 0.741 178.440 177.584 0.193 0.000 1.162 60 A CA -0.006 52.202 52.037 0.284 0.000 0.662 60 A CB -0.448 18.657 19.000 0.175 0.000 0.812 60 A HN 0.529 nan 8.150 nan 0.000 0.450 66 R N 2.109 122.525 120.500 -0.139 0.000 2.346 66 R HA 0.162 4.511 4.340 0.015 0.000 0.199 66 R C 1.343 177.315 176.300 -0.547 0.000 1.015 66 R CA 0.473 56.195 56.100 -0.630 0.000 1.058 66 R CB -0.485 28.783 30.300 -1.721 0.000 0.921 66 R HN 0.439 nan 8.270 nan 0.000 0.475 67 V N -0.219 119.504 119.914 -0.318 0.000 2.809 67 V HA 0.014 4.143 4.120 0.015 0.000 0.256 67 V C 0.087 175.931 176.094 -0.416 0.000 1.080 67 V CA 0.973 63.087 62.300 -0.311 0.000 1.102 67 V CB -0.220 31.285 31.823 -0.530 0.000 0.705 67 V HN 0.177 nan 8.190 nan 0.000 0.475 68 F N 0.537 120.425 119.950 -0.103 0.000 2.573 68 F HA 0.483 5.018 4.527 0.013 0.000 0.349 68 F C -0.179 175.609 175.800 -0.019 0.000 1.213 68 F CA -0.211 57.757 58.000 -0.053 0.000 1.300 68 F CB 0.336 39.304 39.000 -0.054 0.000 1.661 68 F HN -0.170 nan 8.300 nan 0.000 0.616 69 V N 1.493 121.491 119.914 0.140 0.000 2.777 69 V HA 0.193 4.322 4.120 0.015 0.000 0.306 69 V C -0.375 175.832 176.094 0.187 0.000 1.112 69 V CA -1.532 60.832 62.300 0.107 0.000 0.917 69 V CB 2.348 34.214 31.823 0.072 0.000 1.018 69 V HN 0.302 nan 8.190 nan 0.000 0.426 70 K N 3.690 124.163 120.400 0.122 0.000 2.292 70 K HA 0.344 4.674 4.320 0.015 0.000 0.290 70 K C -1.438 175.219 176.600 0.095 0.000 1.083 70 K CA -0.191 56.198 56.287 0.169 0.000 0.918 70 K CB 0.195 32.789 32.500 0.156 0.000 1.089 70 K HN 0.606 nan 8.250 nan 0.000 0.473 71 Y N 4.916 125.278 120.300 0.103 0.000 2.320 71 Y HA 0.264 4.823 4.550 0.015 0.000 0.334 71 Y C -1.793 174.143 175.900 0.059 0.000 1.055 71 Y CA -2.032 56.108 58.100 0.065 0.000 1.143 71 Y CB 1.133 39.624 38.460 0.052 0.000 1.193 71 Y HN 0.633 nan 8.280 nan 0.000 0.477 72 P HA 0.037 nan 4.420 nan 0.000 0.272 72 P C 0.449 177.815 177.300 0.111 0.000 1.230 72 P CA -0.182 62.980 63.100 0.102 0.000 0.788 72 P CB 0.952 32.694 31.700 0.070 0.000 0.949 73 E N 1.887 122.131 120.200 0.073 0.000 2.097 73 E HA -0.257 4.102 4.350 0.015 0.000 0.196 73 E C 1.377 178.004 176.600 0.044 0.000 1.000 73 E CA 1.642 58.072 56.400 0.051 0.000 0.804 73 E CB -0.304 29.415 29.700 0.030 0.000 0.740 73 E HN 0.463 nan 8.360 nan 0.000 0.454 74 E N 0.196 120.423 120.200 0.045 0.000 2.516 74 E HA -0.065 4.295 4.350 0.015 0.000 0.199 74 E C 0.317 176.935 176.600 0.030 0.000 1.069 74 E CA 0.367 56.788 56.400 0.035 0.000 0.876 74 E CB -0.146 29.577 29.700 0.038 0.000 0.843 74 E HN 0.377 nan 8.360 nan 0.000 0.530 75 I N 1.745 122.342 120.570 0.045 0.000 2.378 75 I HA 0.150 4.329 4.170 0.015 0.000 0.291 75 I C -0.122 175.995 176.117 -0.001 0.000 0.992 75 I CA -1.233 60.074 61.300 0.012 0.000 1.154 75 I CB 2.289 40.293 38.000 0.006 0.000 1.315 75 I HN -0.264 nan 8.210 nan 0.000 0.448 76 V N 4.865 124.727 119.914 -0.086 0.000 2.599 76 V HA -0.058 4.071 4.120 0.015 0.000 0.300 76 V C 0.318 176.227 176.094 -0.308 0.000 1.034 76 V CA 0.374 62.592 62.300 -0.138 0.000 1.115 76 V CB 0.645 32.407 31.823 -0.101 0.000 0.934 76 V HN 0.659 nan 8.190 nan 0.000 0.485 77 D N 3.688 123.846 120.400 -0.404 0.000 2.456 77 D HA 0.096 4.745 4.640 0.015 0.000 0.219 77 D C 0.536 176.548 176.300 -0.481 0.000 1.126 77 D CA -0.369 53.181 54.000 -0.749 0.000 0.890 77 D CB 0.573 41.024 40.800 -0.582 0.000 1.025 77 D HN 0.578 nan 8.370 nan 0.000 0.511 78 Y N 3.835 123.712 120.300 -0.705 0.000 2.207 78 Y HA -0.237 4.322 4.550 0.015 0.000 0.287 78 Y C 1.094 176.494 175.900 -0.834 0.000 1.156 78 Y CA 1.760 59.395 58.100 -0.775 0.000 1.182 78 Y CB -0.067 37.774 38.460 -1.031 0.000 0.979 78 Y HN 0.330 nan 8.280 nan 0.000 0.521 79 F N -0.012 119.741 119.950 -0.327 0.000 2.149 79 F HA -0.039 4.497 4.527 0.015 0.000 0.294 79 F C 2.246 177.980 175.800 -0.110 0.000 1.095 79 F CA 1.335 59.111 58.000 -0.372 0.000 1.276 79 F CB -0.734 38.054 39.000 -0.352 0.000 1.023 79 F HN -0.219 nan 8.300 nan 0.000 0.480 80 K N 0.234 120.680 120.400 0.076 0.000 2.211 80 K HA -0.166 4.163 4.320 0.015 0.000 0.203 80 K C 1.937 178.607 176.600 0.117 0.000 1.050 80 K CA 1.174 57.554 56.287 0.156 0.000 0.945 80 K CB -0.327 32.222 32.500 0.082 0.000 0.732 80 K HN 0.429 nan 8.250 nan 0.000 0.451 81 Q N 0.259 120.019 119.800 -0.065 0.000 2.167 81 Q HA -0.105 4.244 4.340 0.015 0.000 0.202 81 Q C 2.171 178.090 176.000 -0.135 0.000 0.970 81 Q CA 1.590 57.328 55.803 -0.107 0.000 0.855 81 Q CB -0.019 28.594 28.738 -0.209 0.000 0.911 81 Q HN 0.335 nan 8.270 nan 0.000 0.438 82 S N -0.217 115.335 115.700 -0.246 0.000 2.447 82 S HA -0.077 4.402 4.470 0.015 0.000 0.233 82 S C 0.530 174.931 174.600 -0.331 0.000 1.006 82 S CA 0.208 58.196 58.200 -0.353 0.000 0.957 82 S CB -0.243 62.656 63.200 -0.502 0.000 0.773 82 S HN 0.100 nan 8.310 nan 0.000 0.507 83 F N 2.577 122.557 119.950 0.049 0.000 2.378 83 F HA 0.391 4.926 4.527 0.013 0.000 0.319 83 F C -0.861 174.960 175.800 0.035 0.000 1.155 83 F CA -2.189 55.862 58.000 0.085 0.000 1.157 83 F CB 0.420 39.511 39.000 0.153 0.000 1.252 83 F HN -0.106 nan 8.300 nan 0.000 0.550 84 P HA -0.104 nan 4.420 nan 0.000 0.226 84 P C 0.683 178.111 177.300 0.214 0.000 1.153 84 P CA 1.208 64.484 63.100 0.293 0.000 0.777 84 P CB 0.250 32.038 31.700 0.146 0.000 0.794 85 E N 0.519 120.747 120.200 0.047 0.000 2.049 85 E HA 0.047 4.407 4.350 0.015 0.000 0.198 85 E C 1.525 178.061 176.600 -0.108 0.000 1.007 85 E CA 1.725 58.111 56.400 -0.024 0.000 0.809 85 E CB -0.992 28.670 29.700 -0.063 0.000 0.749 85 E HN 0.394 nan 8.360 nan 0.000 0.450 86 G N -1.165 107.387 108.800 -0.413 0.000 2.472 86 G HA2 -0.013 3.956 3.960 0.015 0.000 0.205 86 G HA3 -0.013 3.956 3.960 0.015 0.000 0.205 86 G C -0.968 173.748 174.900 -0.306 0.000 1.270 86 G CA -0.376 44.256 45.100 -0.780 0.000 0.974 86 G HN 0.451 nan 8.290 nan 0.000 0.542 87 Y N -1.885 118.240 120.300 -0.292 0.000 2.725 87 Y HA 0.849 5.410 4.550 0.018 0.000 0.333 87 Y C -0.100 175.837 175.900 0.062 0.000 1.242 87 Y CA -0.461 57.599 58.100 -0.066 0.000 1.059 87 Y CB 0.852 39.331 38.460 0.032 0.000 1.306 87 Y HN 1.906 nan 8.280 nan 0.000 0.454 88 S N 0.915 116.651 115.700 0.060 0.000 2.632 88 S HA 0.848 5.327 4.470 0.015 0.000 0.289 88 S C -1.501 173.240 174.600 0.234 0.000 1.115 88 S CA -0.639 57.507 58.200 -0.089 0.000 0.889 88 S CB 2.141 65.289 63.200 -0.087 0.000 1.116 88 S HN 1.428 nan 8.310 nan 0.000 0.486 89 W N -0.015 121.309 121.300 0.040 0.000 3.033 89 W HA 0.765 5.436 4.660 0.018 0.000 0.336 89 W C -1.541 174.919 176.519 -0.099 0.000 1.173 89 W CA -0.779 56.571 57.345 0.010 0.000 1.185 89 W CB 0.916 30.400 29.460 0.040 0.000 1.425 89 W HN 0.713 nan 8.180 nan 0.000 0.536 90 E N 1.948 122.323 120.200 0.292 0.000 2.266 90 E HA 0.576 4.935 4.350 0.015 0.000 0.268 90 E C -1.144 175.537 176.600 0.134 0.000 0.879 90 E CA -1.055 55.438 56.400 0.155 0.000 0.762 90 E CB 3.420 33.126 29.700 0.010 0.000 1.199 90 E HN 0.388 nan 8.360 nan 0.000 0.422 91 R N 1.281 121.837 120.500 0.093 0.000 2.584 91 R HA 0.375 4.724 4.340 0.015 0.000 0.276 91 R C -1.585 174.599 176.300 -0.192 0.000 1.046 91 R CA -0.491 55.544 56.100 -0.108 0.000 0.906 91 R CB 1.606 31.770 30.300 -0.227 0.000 1.215 91 R HN 0.663 nan 8.270 nan 0.000 0.449 92 S N 3.907 119.466 115.700 -0.234 0.000 2.472 92 S HA 0.595 5.074 4.470 0.015 0.000 0.303 92 S C -0.310 174.094 174.600 -0.326 0.000 1.099 92 S CA -0.902 57.159 58.200 -0.231 0.000 1.077 92 S CB 1.502 64.613 63.200 -0.148 0.000 1.031 92 S HN 0.584 nan 8.310 nan 0.000 0.487 93 M N 3.015 122.411 119.600 -0.340 0.000 1.999 93 M HA 0.316 4.805 4.480 0.015 0.000 0.299 93 M C -0.308 175.847 176.300 -0.242 0.000 0.900 93 M CA -0.247 54.806 55.300 -0.411 0.000 0.904 93 M CB 1.949 34.205 32.600 -0.574 0.000 1.477 93 M HN 0.713 nan 8.290 nan 0.000 0.403 94 S N 2.883 118.466 115.700 -0.195 0.000 2.410 94 S HA 0.500 4.979 4.470 0.015 0.000 0.304 94 S C -0.981 173.518 174.600 -0.169 0.000 1.095 94 S CA -0.397 57.732 58.200 -0.119 0.000 1.089 94 S CB 0.278 63.437 63.200 -0.068 0.000 0.968 94 S HN 0.460 nan 8.310 nan 0.000 0.480 95 Y N 2.694 122.986 120.300 -0.015 0.000 2.301 95 Y HA 0.198 4.757 4.550 0.014 0.000 0.325 95 Y C 1.760 177.641 175.900 -0.032 0.000 1.203 95 Y CA -0.459 57.598 58.100 -0.072 0.000 1.255 95 Y CB 0.722 39.169 38.460 -0.022 0.000 1.232 95 Y HN 0.770 nan 8.280 nan 0.000 0.501 96 E N -0.200 120.060 120.200 0.101 0.000 2.333 96 E HA -0.201 4.158 4.350 0.015 0.000 0.198 96 E C 0.194 176.910 176.600 0.195 0.000 1.007 96 E CA 1.448 57.928 56.400 0.133 0.000 0.845 96 E CB -0.166 29.612 29.700 0.130 0.000 0.766 96 E HN 0.752 nan 8.360 nan 0.000 0.507 97 D N -0.564 120.020 120.400 0.306 0.000 2.368 97 D HA 0.133 4.782 4.640 0.015 0.000 0.218 97 D C 1.273 177.652 176.300 0.132 0.000 1.112 97 D CA 0.315 54.455 54.000 0.233 0.000 0.834 97 D CB 0.554 41.526 40.800 0.287 0.000 0.953 97 D HN 0.313 nan 8.370 nan 0.000 0.505 98 G N -0.542 108.315 108.800 0.096 0.000 2.232 98 G HA2 -0.174 3.795 3.960 0.015 0.000 0.226 98 G HA3 -0.174 3.795 3.960 0.015 0.000 0.226 98 G C 0.733 175.570 174.900 -0.107 0.000 0.996 98 G CA -0.104 44.999 45.100 0.004 0.000 0.626 98 G HN 0.770 nan 8.290 nan 0.000 0.509 99 G N -0.033 108.662 108.800 -0.176 0.000 2.491 99 G HA2 0.528 4.497 3.960 0.015 0.000 0.238 99 G HA3 0.528 4.497 3.960 0.015 0.000 0.238 99 G C -0.339 174.303 174.900 -0.430 0.000 1.277 99 G CA 0.647 45.260 45.100 -0.811 0.000 0.851 99 G HN 1.354 nan 8.290 nan 0.000 0.573 100 I N 0.397 120.645 120.570 -0.536 0.000 2.775 100 I HA 0.499 4.678 4.170 0.015 0.000 0.295 100 I C -0.973 175.110 176.117 -0.055 0.000 1.287 100 I CA -0.678 60.553 61.300 -0.115 0.000 1.029 100 I CB 1.703 39.635 38.000 -0.115 0.000 1.282 100 I HN 0.561 nan 8.210 nan 0.000 0.426 101 C N 6.638 125.951 119.300 0.021 0.000 2.712 101 C HA 0.706 5.175 4.460 0.015 0.000 0.308 101 C C -0.594 174.211 174.990 -0.307 0.000 1.201 101 C CA -0.760 58.173 59.018 -0.141 0.000 1.554 101 C CB 1.563 29.226 27.740 -0.128 0.000 2.117 101 C HN 0.560 nan 8.230 nan 0.000 0.480 102 L N 2.337 123.320 121.223 -0.400 0.000 2.362 102 L HA 0.898 5.247 4.340 0.015 0.000 0.271 102 L C 0.008 176.626 176.870 -0.419 0.000 1.002 102 L CA -0.211 54.434 54.840 -0.325 0.000 0.818 102 L CB 1.648 43.583 42.059 -0.207 0.000 1.298 102 L HN 0.852 nan 8.230 nan 0.000 0.420 103 A N 1.064 123.736 122.820 -0.247 0.000 2.587 103 A HA 0.910 5.239 4.320 0.015 0.000 0.293 103 A C -0.729 176.803 177.584 -0.087 0.000 1.087 103 A CA -0.463 51.481 52.037 -0.155 0.000 0.692 103 A CB 2.214 21.206 19.000 -0.012 0.000 1.291 103 A HN 0.669 nan 8.150 nan 0.000 0.407 104 T N -1.127 113.235 114.554 -0.321 0.000 2.900 104 T HA 0.711 5.070 4.350 0.015 0.000 0.303 104 T C -0.930 173.224 174.700 -0.909 0.000 1.142 104 T CA -0.713 61.052 62.100 -0.558 0.000 1.007 104 T CB 1.677 70.359 68.868 -0.310 0.000 1.156 104 T HN 0.832 nan 8.240 nan 0.000 0.490 105 N N 1.402 119.349 118.700 -1.256 0.000 2.397 105 N HA 0.271 5.020 4.740 0.015 0.000 0.291 105 N C -1.671 173.422 175.510 -0.694 0.000 1.065 105 N CA -0.557 51.873 53.050 -1.033 0.000 0.884 105 N CB 1.362 38.985 38.487 -1.440 0.000 1.551 105 N HN 0.672 nan 8.380 nan 0.000 0.487 106 N N 4.899 123.366 118.700 -0.388 0.000 2.444 106 N HA 0.377 5.126 4.740 0.015 0.000 0.262 106 N C -1.247 174.152 175.510 -0.185 0.000 0.974 106 N CA -0.175 52.720 53.050 -0.259 0.000 0.933 106 N CB 0.812 39.202 38.487 -0.161 0.000 1.137 106 N HN 0.523 nan 8.380 nan 0.000 0.498 107 I N 1.555 121.998 120.570 -0.211 0.000 2.441 107 I HA 0.346 4.525 4.170 0.015 0.000 0.295 107 I C 0.511 176.709 176.117 0.135 0.000 0.994 107 I CA -0.550 60.730 61.300 -0.032 0.000 1.144 107 I CB 2.126 40.070 38.000 -0.093 0.000 1.314 107 I HN 0.317 nan 8.210 nan 0.000 0.445 108 T N 5.762 120.502 114.554 0.311 0.000 2.816 108 T HA 0.585 4.944 4.350 0.015 0.000 0.299 108 T C -1.128 173.831 174.700 0.431 0.000 1.230 108 T CA -0.644 61.681 62.100 0.375 0.000 1.007 108 T CB 1.680 70.645 68.868 0.163 0.000 1.289 108 T HN 0.447 nan 8.240 nan 0.000 0.508 109 M N 2.479 122.293 119.600 0.358 0.000 2.363 109 M HA 0.476 4.965 4.480 0.015 0.000 0.343 109 M C 0.016 176.347 176.300 0.052 0.000 1.165 109 M CA -0.758 54.602 55.300 0.100 0.000 1.046 109 M CB 1.591 34.196 32.600 0.009 0.000 1.648 109 M HN 0.454 nan 8.290 nan 0.000 0.452 110 K N 1.861 122.254 120.400 -0.012 0.000 2.355 110 K HA 0.087 4.416 4.320 0.015 0.000 0.270 110 K C 0.156 176.753 176.600 -0.005 0.000 1.003 110 K CA -0.117 56.171 56.287 0.001 0.000 0.957 110 K CB 0.631 33.124 32.500 -0.012 0.000 0.939 110 K HN 0.385 nan 8.250 nan 0.000 0.482 111 K N 2.200 122.605 120.400 0.007 0.000 2.500 111 K HA -0.005 4.324 4.320 0.015 0.000 0.206 111 K C -0.010 176.590 176.600 0.000 0.000 1.034 111 K CA 0.329 56.620 56.287 0.007 0.000 1.179 111 K CB 0.052 32.561 32.500 0.014 0.000 0.884 111 K HN 0.588 nan 8.250 nan 0.000 0.493 112 D N -0.812 119.584 120.400 -0.006 0.000 2.402 112 D HA 0.092 4.741 4.640 0.015 0.000 0.216 112 D C 0.987 177.280 176.300 -0.012 0.000 1.128 112 D CA 0.022 54.018 54.000 -0.006 0.000 0.833 112 D CB 0.194 40.993 40.800 -0.003 0.000 0.971 112 D HN 0.136 nan 8.370 nan 0.000 0.503 113 G N 0.741 109.529 108.800 -0.020 0.000 2.160 113 G HA2 -0.331 3.638 3.960 0.015 0.000 0.251 113 G HA3 -0.331 3.638 3.960 0.015 0.000 0.251 113 G C 0.901 175.782 174.900 -0.033 0.000 1.008 113 G CA 0.679 45.764 45.100 -0.025 0.000 0.724 113 G HN 0.701 nan 8.290 nan 0.000 0.514 114 S N -0.588 115.088 115.700 -0.041 0.000 2.605 114 S HA 0.167 4.646 4.470 0.015 0.000 0.217 114 S C 0.790 175.347 174.600 -0.071 0.000 0.958 114 S CA 0.686 58.862 58.200 -0.041 0.000 0.919 114 S CB -0.524 62.660 63.200 -0.027 0.000 0.780 114 S HN 0.950 nan 8.310 nan 0.000 0.507 115 N N 0.114 118.746 118.700 -0.114 0.000 2.714 115 N HA -0.173 4.576 4.740 0.015 0.000 0.253 115 N C -0.657 174.700 175.510 -0.254 0.000 1.024 115 N CA 0.381 53.315 53.050 -0.193 0.000 0.726 115 N CB -1.912 36.503 38.487 -0.120 0.000 0.908 115 N HN 0.561 nan 8.380 nan 0.000 0.542 116 C N 1.186 120.318 119.300 -0.279 0.000 2.498 116 C HA 0.664 5.133 4.460 0.015 0.000 0.316 116 C C -0.529 174.297 174.990 -0.273 0.000 1.209 116 C CA -0.902 57.987 59.018 -0.216 0.000 1.518 116 C CB 0.341 28.046 27.740 -0.058 0.000 2.147 116 C HN 0.301 nan 8.230 nan 0.000 0.483 117 F N 4.523 124.496 119.950 0.037 0.000 2.404 117 F HA 0.566 5.102 4.527 0.014 0.000 0.345 117 F C 0.443 176.300 175.800 0.095 0.000 1.110 117 F CA -0.304 57.728 58.000 0.054 0.000 1.130 117 F CB 1.435 40.479 39.000 0.074 0.000 1.129 117 F HN 0.289 nan 8.300 nan 0.000 0.500 118 V N 3.436 123.520 119.914 0.283 0.000 2.459 118 V HA 0.412 4.541 4.120 0.015 0.000 0.295 118 V C -0.874 175.325 176.094 0.174 0.000 1.029 118 V CA -0.939 61.473 62.300 0.187 0.000 0.874 118 V CB 1.734 33.631 31.823 0.123 0.000 0.985 118 V HN 0.676 nan 8.190 nan 0.000 0.438 119 N N 2.835 121.622 118.700 0.144 0.000 2.399 119 N HA 0.384 5.133 4.740 0.015 0.000 0.280 119 N C -0.875 174.662 175.510 0.045 0.000 1.008 119 N CA -0.594 52.509 53.050 0.089 0.000 0.894 119 N CB 2.053 40.623 38.487 0.139 0.000 1.273 119 N HN 0.783 nan 8.380 nan 0.000 0.486 120 E N 3.455 123.637 120.200 -0.030 0.000 2.092 120 E HA 0.371 4.730 4.350 0.015 0.000 0.271 120 E C -0.990 175.536 176.600 -0.123 0.000 0.919 120 E CA -0.434 55.938 56.400 -0.047 0.000 0.760 120 E CB 0.556 30.223 29.700 -0.056 0.000 1.106 120 E HN 0.504 nan 8.360 nan 0.000 0.408 121 I N 3.710 124.226 120.570 -0.090 0.000 2.474 121 I HA 0.440 4.619 4.170 0.015 0.000 0.294 121 I C -0.196 175.859 176.117 -0.103 0.000 1.005 121 I CA -1.026 60.181 61.300 -0.154 0.000 1.113 121 I CB 1.782 39.698 38.000 -0.141 0.000 1.289 121 I HN 0.360 nan 8.210 nan 0.000 0.436 122 R N 5.369 125.792 120.500 -0.130 0.000 2.562 122 R HA 0.622 4.971 4.340 0.015 0.000 0.298 122 R C -2.017 174.280 176.300 -0.006 0.000 0.961 122 R CA -0.486 55.566 56.100 -0.079 0.000 0.881 122 R CB 1.190 31.423 30.300 -0.111 0.000 1.159 122 R HN 0.485 nan 8.270 nan 0.000 0.450 123 F N 3.284 123.157 119.950 -0.128 0.000 2.557 123 F HA 0.509 5.045 4.527 0.015 0.000 0.316 123 F C -1.514 174.257 175.800 -0.048 0.000 1.141 123 F CA -0.627 57.340 58.000 -0.056 0.000 0.922 123 F CB 1.956 40.971 39.000 0.024 0.000 1.194 123 F HN 0.559 nan 8.300 nan 0.000 0.443 124 D N 3.782 124.068 120.400 -0.190 0.000 2.896 124 D HA 0.549 5.198 4.640 0.015 0.000 0.241 124 D C -0.865 175.378 176.300 -0.095 0.000 1.188 124 D CA -0.485 53.491 54.000 -0.039 0.000 0.879 124 D CB 2.374 43.130 40.800 -0.074 0.000 1.553 124 D HN 0.802 nan 8.370 nan 0.000 0.515 125 G N 0.085 108.953 108.800 0.114 0.000 2.638 125 G HA2 0.654 4.623 3.960 0.015 0.000 0.302 125 G HA3 0.654 4.623 3.960 0.015 0.000 0.302 125 G C -0.579 174.423 174.900 0.169 0.000 1.365 125 G CA -0.633 44.586 45.100 0.197 0.000 0.987 125 G HN 0.372 nan 8.290 nan 0.000 0.495 126 V N -0.981 118.948 119.914 0.025 0.000 3.202 126 V HA 0.688 4.817 4.120 0.015 0.000 0.306 126 V C 0.434 176.407 176.094 -0.202 0.000 1.283 126 V CA -0.889 61.403 62.300 -0.014 0.000 1.065 126 V CB 1.270 33.077 31.823 -0.026 0.000 1.079 126 V HN 1.008 nan 8.190 nan 0.000 0.448 127 N N -0.726 117.915 118.700 -0.099 0.000 2.741 127 N HA -0.179 4.570 4.740 0.015 0.000 0.250 127 N C -1.036 174.368 175.510 -0.175 0.000 1.115 127 N CA 0.737 53.711 53.050 -0.126 0.000 0.724 127 N CB -1.087 37.313 38.487 -0.145 0.000 1.090 127 N HN 0.618 nan 8.380 nan 0.000 0.558 128 F N 1.156 121.113 119.950 0.012 0.000 2.445 128 F HA 0.301 4.837 4.527 0.015 0.000 0.359 128 F C -1.585 174.212 175.800 -0.005 0.000 1.101 128 F CA -1.914 56.084 58.000 -0.003 0.000 1.177 128 F CB 0.474 39.451 39.000 -0.038 0.000 1.110 128 F HN -0.157 nan 8.300 nan 0.000 0.522 129 P HA 0.029 nan 4.420 nan 0.000 0.266 129 P C 0.153 177.494 177.300 0.068 0.000 1.195 129 P CA 0.183 63.333 63.100 0.083 0.000 0.768 129 P CB 0.908 32.641 31.700 0.055 0.000 0.838 130 A N 3.869 126.716 122.820 0.045 0.000 1.978 130 A HA -0.209 4.120 4.320 0.015 0.000 0.220 130 A C 1.488 179.072 177.584 -0.001 0.000 1.170 130 A CA 1.921 53.974 52.037 0.026 0.000 0.636 130 A CB -1.227 17.787 19.000 0.022 0.000 0.810 130 A HN 0.808 nan 8.150 nan 0.000 0.448 131 N N -0.932 117.765 118.700 -0.006 0.000 2.268 131 N HA 0.240 4.989 4.740 0.015 0.000 0.204 131 N C 0.743 176.222 175.510 -0.052 0.000 1.124 131 N CA 0.216 53.250 53.050 -0.027 0.000 0.838 131 N CB 0.191 38.667 38.487 -0.019 0.000 0.994 131 N HN 0.310 nan 8.380 nan 0.000 0.489 132 G N 1.637 110.404 108.800 -0.054 0.000 2.562 132 G HA2 0.210 4.179 3.960 0.015 0.000 0.275 132 G HA3 0.210 4.179 3.960 0.015 0.000 0.275 132 G C -1.272 173.511 174.900 -0.195 0.000 1.196 132 G CA -1.257 43.772 45.100 -0.118 0.000 0.908 132 G HN -0.030 nan 8.290 nan 0.000 0.524 133 P HA -0.082 nan 4.420 nan 0.000 0.222 133 P C 1.744 178.861 177.300 -0.306 0.000 1.147 133 P CA 0.551 63.445 63.100 -0.343 0.000 0.790 133 P CB 0.249 31.654 31.700 -0.491 0.000 0.780 134 V N 0.020 119.737 119.914 -0.327 0.000 2.302 134 V HA -0.151 3.978 4.120 0.015 0.000 0.243 134 V C 2.618 178.564 176.094 -0.247 0.000 1.036 134 V CA 1.617 63.710 62.300 -0.345 0.000 1.020 134 V CB -1.009 30.426 31.823 -0.646 0.000 0.657 134 V HN 0.012 nan 8.190 nan 0.000 0.453 135 M N -0.524 118.970 119.600 -0.176 0.000 2.394 135 M HA -0.011 4.478 4.480 0.015 0.000 0.264 135 M C 1.826 178.065 176.300 -0.102 0.000 1.073 135 M CA 1.159 56.401 55.300 -0.097 0.000 1.111 135 M CB -0.901 31.681 32.600 -0.029 0.000 1.401 135 M HN 0.326 nan 8.290 nan 0.000 0.448 136 Q N 0.280 120.007 119.800 -0.122 0.000 2.319 136 Q HA 0.172 4.521 4.340 0.015 0.000 0.202 136 Q C -0.069 175.852 176.000 -0.131 0.000 0.896 136 Q CA -0.002 55.734 55.803 -0.111 0.000 0.942 136 Q CB 0.264 28.941 28.738 -0.103 0.000 1.083 136 Q HN 0.462 nan 8.270 nan 0.000 0.510 137 R N 1.003 121.403 120.500 -0.167 0.000 3.205 137 R HA -0.139 4.211 4.340 0.015 0.000 0.249 137 R C -0.035 176.168 176.300 -0.162 0.000 0.937 137 R CA 0.307 56.291 56.100 -0.194 0.000 0.641 137 R CB -0.880 29.297 30.300 -0.205 0.000 1.114 137 R HN -0.013 nan 8.270 nan 0.000 0.451 138 K N 0.177 120.478 120.400 -0.165 0.000 2.440 138 K HA 0.054 4.383 4.320 0.015 0.000 0.206 138 K C 0.711 177.225 176.600 -0.142 0.000 1.025 138 K CA 0.412 56.617 56.287 -0.137 0.000 1.135 138 K CB 0.955 33.374 32.500 -0.136 0.000 0.856 138 K HN 0.477 nan 8.250 nan 0.000 0.502 139 T N -2.827 111.630 114.554 -0.162 0.000 2.909 139 T HA 0.360 4.719 4.350 0.015 0.000 0.286 139 T C 1.328 175.957 174.700 -0.118 0.000 1.002 139 T CA -0.688 61.318 62.100 -0.157 0.000 1.074 139 T CB 1.864 70.610 68.868 -0.204 0.000 0.984 139 T HN -0.197 nan 8.240 nan 0.000 0.495 140 V N 1.789 121.644 119.914 -0.098 0.000 2.690 140 V HA 0.331 4.460 4.120 0.015 0.000 0.240 140 V C 0.638 176.725 176.094 -0.011 0.000 1.078 140 V CA 1.122 63.399 62.300 -0.039 0.000 1.102 140 V CB -0.609 31.195 31.823 -0.032 0.000 0.800 140 V HN 1.167 nan 8.190 nan 0.000 0.479 141 K N -2.069 118.306 120.400 -0.042 0.000 2.772 141 K HA 0.210 4.540 4.320 0.015 0.000 0.292 141 K C -2.169 174.430 176.600 -0.002 0.000 1.049 141 K CA -0.871 55.428 56.287 0.019 0.000 0.846 141 K CB 0.504 33.074 32.500 0.116 0.000 1.514 141 K HN -0.003 nan 8.250 nan 0.000 0.373 142 W N 1.680 123.063 121.300 0.138 0.000 2.376 142 W HA 0.300 4.969 4.660 0.014 0.000 0.322 142 W C 0.405 176.987 176.519 0.105 0.000 1.160 142 W CA -0.272 57.145 57.345 0.120 0.000 1.218 142 W CB 1.116 30.631 29.460 0.092 0.000 1.205 142 W HN 0.340 nan 8.180 nan 0.000 0.559 143 E N 1.133 121.558 120.200 0.376 0.000 2.369 143 E HA 0.183 4.542 4.350 0.015 0.000 0.255 143 E C 0.139 176.848 176.600 0.182 0.000 1.172 143 E CA -0.085 56.459 56.400 0.240 0.000 0.932 143 E CB 0.839 30.650 29.700 0.184 0.000 1.040 143 E HN 0.291 nan 8.360 nan 0.000 0.454 144 S N 0.206 115.980 115.700 0.124 0.000 2.606 144 S HA 0.274 4.753 4.470 0.015 0.000 0.257 144 S C 0.330 174.957 174.600 0.044 0.000 1.327 144 S CA -0.278 57.975 58.200 0.088 0.000 0.984 144 S CB 0.532 63.776 63.200 0.073 0.000 0.941 144 S HN 0.587 nan 8.310 nan 0.000 0.576 145 S N -0.338 115.384 115.700 0.035 0.000 2.643 145 S HA 0.678 5.157 4.470 0.015 0.000 0.270 145 S C -1.387 173.248 174.600 0.059 0.000 1.166 145 S CA -0.875 57.328 58.200 0.005 0.000 0.815 145 S CB 1.636 64.778 63.200 -0.097 0.000 1.139 145 S HN 0.479 nan 8.310 nan 0.000 0.472 146 T N 1.345 115.930 114.554 0.052 0.000 2.906 146 T HA 0.450 4.809 4.350 0.015 0.000 0.302 146 T C -1.051 173.710 174.700 0.100 0.000 1.002 146 T CA -0.417 61.740 62.100 0.095 0.000 0.988 146 T CB 1.192 70.114 68.868 0.089 0.000 0.972 146 T HN 0.698 nan 8.240 nan 0.000 0.447 147 E N 2.648 122.919 120.200 0.119 0.000 2.259 147 E HA 0.312 4.671 4.350 0.015 0.000 0.281 147 E C -0.697 175.905 176.600 0.005 0.000 1.027 147 E CA -0.799 55.643 56.400 0.070 0.000 0.838 147 E CB 0.535 30.318 29.700 0.138 0.000 1.066 147 E HN 0.139 nan 8.360 nan 0.000 0.401 148 K N 4.208 124.599 120.400 -0.015 0.000 2.262 148 K HA 0.276 4.605 4.320 0.015 0.000 0.282 148 K C -0.510 175.897 176.600 -0.322 0.000 1.066 148 K CA -0.147 56.022 56.287 -0.196 0.000 0.901 148 K CB 0.873 33.371 32.500 -0.004 0.000 1.089 148 K HN 0.461 nan 8.250 nan 0.000 0.476 149 M N 4.671 123.837 119.600 -0.724 0.000 2.180 149 M HA 0.341 4.830 4.480 0.015 0.000 0.350 149 M C -0.875 175.033 176.300 -0.654 0.000 1.125 149 M CA -0.843 54.044 55.300 -0.688 0.000 1.031 149 M CB 0.549 32.506 32.600 -1.072 0.000 1.623 149 M HN 0.572 nan 8.290 nan 0.000 0.451 150 Y N 0.054 120.083 120.300 -0.452 0.000 2.519 150 Y HA 0.721 5.281 4.550 0.016 0.000 0.336 150 Y C -1.077 174.743 175.900 -0.132 0.000 1.089 150 Y CA -1.509 56.447 58.100 -0.240 0.000 1.025 150 Y CB 0.355 38.788 38.460 -0.046 0.000 1.318 150 Y HN 0.298 nan 8.280 nan 0.000 0.452 151 V N 3.585 123.494 119.914 -0.009 0.000 2.686 151 V HA 0.575 4.704 4.120 0.015 0.000 0.295 151 V C -0.248 175.854 176.094 0.013 0.000 1.055 151 V CA -0.122 62.130 62.300 -0.080 0.000 1.050 151 V CB 1.138 32.939 31.823 -0.036 0.000 0.984 151 V HN 0.774 nan 8.190 nan 0.000 0.482 152 R N 3.072 123.540 120.500 -0.052 0.000 2.512 152 R HA 0.354 4.703 4.340 0.015 0.000 0.291 152 R C -0.780 175.512 176.300 -0.013 0.000 1.097 152 R CA -0.392 55.714 56.100 0.011 0.000 0.940 152 R CB 0.571 30.880 30.300 0.015 0.000 1.198 152 R HN 0.725 nan 8.270 nan 0.000 0.429 153 D N 3.930 124.336 120.400 0.009 0.000 2.689 153 D HA -0.187 4.462 4.640 0.015 0.000 0.237 153 D C 0.699 176.999 176.300 0.001 0.000 1.148 153 D CA 2.199 56.202 54.000 0.005 0.000 0.656 153 D CB -1.055 39.748 40.800 0.004 0.000 1.050 153 D HN 1.108 nan 8.370 nan 0.000 0.426 154 G N -2.382 106.417 108.800 -0.000 0.000 2.179 154 G HA2 -0.241 3.728 3.960 0.015 0.000 0.260 154 G HA3 -0.241 3.728 3.960 0.015 0.000 0.260 154 G C 0.485 175.394 174.900 0.015 0.000 0.977 154 G CA 1.170 46.276 45.100 0.010 0.000 0.641 154 G HN 1.271 nan 8.290 nan 0.000 0.533 155 V N -2.741 117.155 119.914 -0.030 0.000 3.181 155 V HA 0.933 5.062 4.120 0.015 0.000 0.314 155 V C 0.002 175.946 176.094 -0.249 0.000 1.173 155 V CA -1.413 60.848 62.300 -0.065 0.000 1.052 155 V CB 2.019 33.836 31.823 -0.009 0.000 1.123 155 V HN 0.775 nan 8.190 nan 0.000 0.454 156 L N 1.964 122.924 121.223 -0.438 0.000 2.307 156 L HA 0.678 5.027 4.340 0.015 0.000 0.284 156 L C -0.220 176.495 176.870 -0.259 0.000 1.023 156 L CA -0.180 54.354 54.840 -0.511 0.000 0.810 156 L CB 1.169 42.630 42.059 -0.997 0.000 1.231 156 L HN 0.734 nan 8.230 nan 0.000 0.423 157 K N 3.523 123.648 120.400 -0.458 0.000 2.156 157 K HA 0.800 5.129 4.320 0.015 0.000 0.254 157 K C -0.410 175.931 176.600 -0.431 0.000 0.950 157 K CA -0.633 55.328 56.287 -0.544 0.000 0.849 157 K CB 1.955 33.811 32.500 -1.074 0.000 1.100 157 K HN 0.796 nan 8.250 nan 0.000 0.434 158 G N 2.064 110.773 108.800 -0.151 0.000 2.737 158 G HA2 0.389 4.358 3.960 0.015 0.000 0.290 158 G HA3 0.389 4.358 3.960 0.015 0.000 0.290 158 G C -1.318 173.595 174.900 0.021 0.000 1.482 158 G CA -0.466 44.648 45.100 0.024 0.000 1.017 158 G HN 0.325 nan 8.290 nan 0.000 0.529 159 D N 0.652 121.104 120.400 0.086 0.000 2.362 159 D HA 0.590 5.239 4.640 0.015 0.000 0.247 159 D C -0.738 175.594 176.300 0.053 0.000 1.050 159 D CA -0.331 53.728 54.000 0.099 0.000 0.839 159 D CB 2.751 43.657 40.800 0.177 0.000 1.283 159 D HN 0.344 nan 8.370 nan 0.000 0.477 160 V N 2.134 122.054 119.914 0.009 0.000 2.851 160 V HA 0.351 4.481 4.120 0.015 0.000 0.307 160 V C -1.293 174.705 176.094 -0.160 0.000 1.129 160 V CA -0.788 61.460 62.300 -0.087 0.000 0.932 160 V CB 1.987 33.696 31.823 -0.190 0.000 1.024 160 V HN 0.471 nan 8.190 nan 0.000 0.426 161 N N 7.299 125.926 118.700 -0.121 0.000 2.401 161 N HA 0.444 5.193 4.740 0.015 0.000 0.255 161 N C -0.412 174.987 175.510 -0.185 0.000 1.110 161 N CA -0.344 52.638 53.050 -0.114 0.000 0.949 161 N CB 0.604 39.060 38.487 -0.052 0.000 1.110 161 N HN 0.545 nan 8.380 nan 0.000 0.490 162 M N 1.741 121.190 119.600 -0.253 0.000 2.598 162 M HA 0.674 5.163 4.480 0.015 0.000 0.317 162 M C -0.380 175.984 176.300 0.107 0.000 1.201 162 M CA -0.845 54.322 55.300 -0.222 0.000 0.971 162 M CB 1.649 33.806 32.600 -0.737 0.000 1.657 162 M HN 0.448 nan 8.290 nan 0.000 0.470 163 A N 2.313 125.328 122.820 0.325 0.000 2.488 163 A HA 0.736 5.065 4.320 0.015 0.000 0.295 163 A C -1.565 176.241 177.584 0.371 0.000 1.045 163 A CA -0.653 51.577 52.037 0.321 0.000 0.703 163 A CB 1.285 20.394 19.000 0.182 0.000 1.271 163 A HN 0.786 nan 8.150 nan 0.000 0.400 164 L N 2.552 123.872 121.223 0.162 0.000 2.282 164 L HA 0.443 4.792 4.340 0.015 0.000 0.288 164 L C -0.212 176.682 176.870 0.040 0.000 1.033 164 L CA -0.861 53.931 54.840 -0.080 0.000 0.807 164 L CB 1.495 43.382 42.059 -0.286 0.000 1.209 164 L HN 0.754 nan 8.230 nan 0.000 0.423 165 L N 4.986 126.188 121.223 -0.036 0.000 2.380 165 L HA 0.342 4.691 4.340 0.015 0.000 0.273 165 L C -0.534 176.221 176.870 -0.191 0.000 1.138 165 L CA 0.481 55.156 54.840 -0.275 0.000 0.832 165 L CB 0.501 42.468 42.059 -0.154 0.000 1.124 165 L HN 0.396 nan 8.230 nan 0.000 0.454 166 L N 4.954 126.046 121.223 -0.218 0.000 2.344 166 L HA 0.344 4.693 4.340 0.015 0.000 0.272 166 L C 1.247 178.048 176.870 -0.115 0.000 1.035 166 L CA -0.586 54.171 54.840 -0.139 0.000 0.807 166 L CB 1.403 43.393 42.059 -0.116 0.000 1.237 166 L HN 0.718 nan 8.230 nan 0.000 0.442 167 Q N 1.649 121.395 119.800 -0.091 0.000 2.096 167 Q HA -0.132 4.217 4.340 0.015 0.000 0.204 167 Q C 1.723 177.689 176.000 -0.056 0.000 0.982 167 Q CA 1.691 57.456 55.803 -0.064 0.000 0.850 167 Q CB -0.116 28.588 28.738 -0.056 0.000 0.901 167 Q HN 0.972 nan 8.270 nan 0.000 0.422 168 G N -0.290 108.473 108.800 -0.060 0.000 3.026 168 G HA2 0.338 4.307 3.960 0.015 0.000 0.208 168 G HA3 0.338 4.307 3.960 0.015 0.000 0.208 168 G C 0.335 175.209 174.900 -0.043 0.000 1.169 168 G CA 0.275 45.348 45.100 -0.046 0.000 0.788 168 G HN 0.494 nan 8.290 nan 0.000 0.533 169 G N -1.779 106.983 108.800 -0.063 0.000 2.690 169 G HA2 0.500 4.469 3.960 0.015 0.000 0.686 169 G HA3 0.500 4.469 3.960 0.015 0.000 0.686 169 G C 0.388 175.242 174.900 -0.077 0.000 1.277 169 G CA -0.044 45.017 45.100 -0.066 0.000 0.799 169 G HN 2.205 nan 8.290 nan 0.000 0.613 170 G N -0.220 108.526 108.800 -0.090 0.000 2.712 170 G HA2 0.393 4.362 3.960 0.015 0.000 0.683 170 G HA3 0.393 4.362 3.960 0.015 0.000 0.683 170 G C -0.571 174.214 174.900 -0.192 0.000 1.320 170 G CA 0.580 45.663 45.100 -0.028 0.000 0.847 170 G HN 2.038 nan 8.290 nan 0.000 0.553 171 H N -1.457 117.661 119.070 0.080 0.000 2.731 171 H HA 0.672 5.236 4.556 0.015 0.000 0.368 171 H C -0.910 174.535 175.328 0.195 0.000 1.168 171 H CA -0.426 55.691 56.048 0.115 0.000 1.181 171 H CB 1.851 31.671 29.762 0.097 0.000 1.743 171 H HN 0.733 nan 8.280 nan 0.000 0.547 172 Y N 2.023 122.422 120.300 0.166 0.000 2.376 172 Y HA 0.377 4.936 4.550 0.015 0.000 0.326 172 Y C -0.837 175.201 175.900 0.230 0.000 0.970 172 Y CA -1.053 57.143 58.100 0.159 0.000 1.248 172 Y CB 0.472 38.990 38.460 0.097 0.000 1.117 172 Y HN 0.492 nan 8.280 nan 0.000 0.476 173 R N 3.993 124.538 120.500 0.074 0.000 2.490 173 R HA 0.481 4.830 4.340 0.015 0.000 0.278 173 R C -1.005 175.219 176.300 -0.127 0.000 1.069 173 R CA -0.257 55.847 56.100 0.007 0.000 1.080 173 R CB 1.203 31.528 30.300 0.041 0.000 1.030 173 R HN 0.771 nan 8.270 nan 0.000 0.491 174 C N 2.211 121.464 119.300 -0.078 0.000 2.608 174 C HA 0.344 4.813 4.460 0.015 0.000 0.325 174 C C -1.441 173.508 174.990 -0.068 0.000 1.147 174 C CA -0.704 58.188 59.018 -0.210 0.000 1.359 174 C CB 1.413 28.940 27.740 -0.355 0.000 1.912 174 C HN 0.692 nan 8.230 nan 0.000 0.466 175 D N 4.261 124.637 120.400 -0.040 0.000 2.280 175 D HA 0.461 5.110 4.640 0.015 0.000 0.236 175 D C -0.654 175.743 176.300 0.162 0.000 1.082 175 D CA 0.068 54.086 54.000 0.030 0.000 0.834 175 D CB 0.839 41.637 40.800 -0.003 0.000 1.100 175 D HN 0.331 nan 8.370 nan 0.000 0.486 176 F N 1.696 121.537 119.950 -0.183 0.000 2.404 176 F HA 0.424 4.960 4.527 0.015 0.000 0.339 176 F C 0.954 176.664 175.800 -0.149 0.000 1.105 176 F CA -0.650 57.229 58.000 -0.202 0.000 1.087 176 F CB 1.029 39.875 39.000 -0.257 0.000 1.143 176 F HN -0.041 nan 8.300 nan 0.000 0.491 177 R N 1.893 122.376 120.500 -0.029 0.000 2.468 177 R HA 0.458 4.807 4.340 0.015 0.000 0.302 177 R C -1.072 175.136 176.300 -0.152 0.000 1.041 177 R CA -0.482 55.584 56.100 -0.056 0.000 0.899 177 R CB 1.842 32.116 30.300 -0.045 0.000 1.167 177 R HN 0.562 nan 8.270 nan 0.000 0.483 178 T N 1.184 115.616 114.554 -0.203 0.000 2.855 178 T HA 0.412 4.771 4.350 0.015 0.000 0.281 178 T C -0.166 174.278 174.700 -0.427 0.000 1.007 178 T CA -0.446 61.424 62.100 -0.384 0.000 1.009 178 T CB 2.014 70.498 68.868 -0.640 0.000 0.983 178 T HN 0.253 nan 8.240 nan 0.000 0.455 179 T N 2.951 117.272 114.554 -0.388 0.000 2.809 179 T HA 0.488 4.847 4.350 0.015 0.000 0.284 179 T C -1.212 173.359 174.700 -0.216 0.000 0.992 179 T CA -0.487 61.458 62.100 -0.258 0.000 0.957 179 T CB 0.303 69.104 68.868 -0.113 0.000 0.942 179 T HN 0.402 nan 8.240 nan 0.000 0.439 180 Y N 2.130 122.494 120.300 0.107 0.000 2.341 180 Y HA 0.512 5.070 4.550 0.014 0.000 0.337 180 Y C 0.676 176.736 175.900 0.267 0.000 1.014 180 Y CA -0.955 57.334 58.100 0.316 0.000 1.111 180 Y CB 1.264 39.915 38.460 0.318 0.000 1.194 180 Y HN 0.338 nan 8.280 nan 0.000 0.462 181 K N 2.640 123.354 120.400 0.524 0.000 2.559 181 K HA 0.680 5.009 4.320 0.015 0.000 0.249 181 K C -0.700 176.099 176.600 0.333 0.000 0.958 181 K CA -0.717 55.788 56.287 0.364 0.000 0.901 181 K CB 1.734 34.351 32.500 0.195 0.000 1.124 181 K HN 0.748 nan 8.250 nan 0.000 0.437 182 A N 2.525 125.477 122.820 0.219 0.000 2.462 182 A HA 0.086 4.415 4.320 0.015 0.000 0.243 182 A C 0.506 178.074 177.584 -0.027 0.000 1.076 182 A CA -0.042 51.954 52.037 -0.067 0.000 0.773 182 A CB 0.261 18.972 19.000 -0.481 0.000 1.010 182 A HN 0.798 nan 8.150 nan 0.000 0.493 183 K N 0.389 120.753 120.400 -0.060 0.000 2.487 183 K HA 0.017 4.346 4.320 0.015 0.000 0.192 183 K C 0.339 176.901 176.600 -0.063 0.000 1.027 183 K CA 0.920 57.178 56.287 -0.049 0.000 1.054 183 K CB -0.116 32.350 32.500 -0.056 0.000 0.824 183 K HN 0.774 nan 8.250 nan 0.000 0.510 184 K N -1.584 118.759 120.400 -0.096 0.000 2.522 184 K HA 0.303 4.632 4.320 0.015 0.000 0.275 184 K C -0.813 175.723 176.600 -0.107 0.000 1.006 184 K CA -0.967 55.269 56.287 -0.086 0.000 0.890 184 K CB 1.443 33.891 32.500 -0.086 0.000 1.475 184 K HN -0.314 nan 8.250 nan 0.000 0.441 185 V N 1.914 121.780 119.914 -0.080 0.000 2.529 185 V HA 0.219 4.348 4.120 0.015 0.000 0.292 185 V C 0.177 176.202 176.094 -0.115 0.000 1.028 185 V CA -0.167 62.087 62.300 -0.078 0.000 1.074 185 V CB 0.464 32.258 31.823 -0.047 0.000 0.958 185 V HN 0.583 nan 8.190 nan 0.000 0.481 186 V N 2.434 122.261 119.914 -0.145 0.000 3.078 186 V HA 0.590 4.719 4.120 0.015 0.000 0.311 186 V C -0.418 175.611 176.094 -0.107 0.000 1.138 186 V CA -1.119 61.071 62.300 -0.183 0.000 1.007 186 V CB 1.793 33.388 31.823 -0.380 0.000 1.045 186 V HN 0.806 nan 8.190 nan 0.000 0.432 187 Q N 1.354 121.098 119.800 -0.093 0.000 2.337 187 Q HA 0.447 4.796 4.340 0.015 0.000 0.270 187 Q C -1.080 174.916 176.000 -0.006 0.000 1.002 187 Q CA -0.273 55.503 55.803 -0.045 0.000 0.888 187 Q CB 0.899 29.606 28.738 -0.050 0.000 1.222 187 Q HN 0.770 nan 8.270 nan 0.000 0.400 188 L N 6.702 127.937 121.223 0.021 0.000 2.312 188 L HA 0.516 4.865 4.340 0.015 0.000 0.281 188 L C -1.863 175.011 176.870 0.006 0.000 1.070 188 L CA -2.058 52.807 54.840 0.042 0.000 0.805 188 L CB 1.020 43.095 42.059 0.027 0.000 1.174 188 L HN 0.669 nan 8.230 nan 0.000 0.434 189 P HA 0.248 nan 4.420 nan 0.000 0.282 189 P C -1.233 176.100 177.300 0.056 0.000 1.259 189 P CA -0.636 62.464 63.100 0.000 0.000 0.826 189 P CB 1.390 33.080 31.700 -0.016 0.000 1.064 190 D N -0.238 120.206 120.400 0.073 0.000 2.411 190 D HA 0.103 4.752 4.640 0.015 0.000 0.251 190 D C -0.110 176.310 176.300 0.200 0.000 1.201 190 D CA -0.022 54.047 54.000 0.117 0.000 0.996 190 D CB -0.019 40.840 40.800 0.097 0.000 1.101 190 D HN 0.328 nan 8.370 nan 0.000 0.504 191 Y N 1.843 122.165 120.300 0.036 0.000 2.810 191 Y HA -0.010 4.550 4.550 0.016 0.000 0.332 191 Y C 0.819 176.646 175.900 -0.122 0.000 1.243 191 Y CA 0.952 59.015 58.100 -0.063 0.000 1.537 191 Y CB -0.019 38.378 38.460 -0.105 0.000 1.265 191 Y HN 0.355 nan 8.280 nan 0.000 0.572 192 H N 3.292 121.958 119.070 -0.673 0.000 2.984 192 H HA 0.485 5.049 4.556 0.015 0.000 0.277 192 H C -1.953 172.675 175.328 -1.167 0.000 1.502 192 H CA -1.257 54.361 56.048 -0.716 0.000 1.195 192 H CB 0.783 30.390 29.762 -0.258 0.000 1.866 192 H HN 0.487 nan 8.280 nan 0.000 0.594 193 F N -0.616 119.140 119.950 -0.323 0.000 2.603 193 F HA 0.588 5.124 4.527 0.015 0.000 0.317 193 F C -0.489 175.018 175.800 -0.487 0.000 1.066 193 F CA -1.068 56.629 58.000 -0.506 0.000 0.941 193 F CB 2.533 41.117 39.000 -0.694 0.000 1.291 193 F HN 0.275 nan 8.300 nan 0.000 0.472 194 V N 1.649 121.451 119.914 -0.187 0.000 2.488 194 V HA 0.293 4.422 4.120 0.015 0.000 0.293 194 V C -1.117 174.833 176.094 -0.240 0.000 1.027 194 V CA -0.840 61.300 62.300 -0.266 0.000 0.862 194 V CB 1.512 33.142 31.823 -0.323 0.000 1.008 194 V HN 0.608 nan 8.190 nan 0.000 0.428 195 D N 3.415 123.718 120.400 -0.162 0.000 2.302 195 D HA 0.422 5.071 4.640 0.015 0.000 0.248 195 D C -0.208 175.918 176.300 -0.290 0.000 1.094 195 D CA 0.154 54.096 54.000 -0.097 0.000 0.897 195 D CB 0.744 41.528 40.800 -0.026 0.000 1.200 195 D HN 0.510 nan 8.370 nan 0.000 0.429 196 H N 0.833 119.855 119.070 -0.080 0.000 2.821 196 H HA 0.570 5.134 4.556 0.015 0.000 0.373 196 H C -0.739 174.555 175.328 -0.056 0.000 1.165 196 H CA -0.766 55.228 56.048 -0.091 0.000 1.154 196 H CB 2.644 32.344 29.762 -0.102 0.000 1.765 196 H HN 0.207 nan 8.280 nan 0.000 0.549 197 L N 3.490 124.778 121.223 0.109 0.000 2.528 197 L HA 0.447 4.796 4.340 0.015 0.000 0.267 197 L C -1.585 175.357 176.870 0.122 0.000 0.961 197 L CA -0.311 54.602 54.840 0.121 0.000 0.866 197 L CB 1.617 43.761 42.059 0.142 0.000 1.248 197 L HN 0.590 nan 8.230 nan 0.000 0.404 198 M N 5.250 124.938 119.600 0.148 0.000 2.446 198 M HA 0.596 5.085 4.480 0.015 0.000 0.294 198 M C -1.864 174.583 176.300 0.245 0.000 1.158 198 M CA -0.094 55.300 55.300 0.156 0.000 0.899 198 M CB 2.282 34.949 32.600 0.111 0.000 1.687 198 M HN 0.756 nan 8.290 nan 0.000 0.455 199 E N 3.857 124.219 120.200 0.271 0.000 2.407 199 E HA 0.423 4.783 4.350 0.015 0.000 0.279 199 E C -1.682 175.076 176.600 0.264 0.000 1.012 199 E CA -0.930 55.638 56.400 0.279 0.000 0.800 199 E CB 1.766 31.619 29.700 0.255 0.000 1.276 199 E HN 0.735 nan 8.360 nan 0.000 0.452 200 I N 2.600 123.317 120.570 0.245 0.000 2.322 200 I HA 0.075 4.254 4.170 0.015 0.000 0.292 200 I C 1.239 177.452 176.117 0.160 0.000 1.060 200 I CA -0.174 61.252 61.300 0.211 0.000 1.309 200 I CB 1.142 39.285 38.000 0.237 0.000 1.415 200 I HN 0.773 nan 8.210 nan 0.000 0.492 201 T N 0.612 115.236 114.554 0.116 0.000 3.081 201 T HA 0.074 4.433 4.350 0.015 0.000 0.255 201 T C 0.608 175.304 174.700 -0.007 0.000 1.113 201 T CA -0.110 62.022 62.100 0.052 0.000 1.082 201 T CB 0.229 69.115 68.868 0.030 0.000 0.939 201 T HN 0.493 nan 8.240 nan 0.000 0.506 202 S N 0.515 116.207 115.700 -0.014 0.000 2.580 202 S HA 0.529 5.008 4.470 0.015 0.000 0.281 202 S C -1.988 172.540 174.600 -0.119 0.000 1.129 202 S CA -0.840 57.290 58.200 -0.118 0.000 0.862 202 S CB 1.141 64.271 63.200 -0.117 0.000 1.090 202 S HN 0.930 nan 8.310 nan 0.000 0.451 203 H N 0.188 119.100 119.070 -0.263 0.000 3.060 203 H HA 0.611 5.175 4.556 0.014 0.000 0.330 203 H C -1.413 173.667 175.328 -0.413 0.000 1.305 203 H CA -0.787 55.012 56.048 -0.415 0.000 1.209 203 H CB 0.187 29.533 29.762 -0.692 0.000 1.913 203 H HN 0.515 nan 8.280 nan 0.000 0.534 204 D N 0.777 121.030 120.400 -0.246 0.000 2.451 204 D HA 0.128 4.777 4.640 0.015 0.000 0.259 204 D C 1.255 177.469 176.300 -0.143 0.000 1.201 204 D CA -0.792 53.085 54.000 -0.205 0.000 1.028 204 D CB 1.085 41.802 40.800 -0.138 0.000 1.095 204 D HN 0.726 nan 8.370 nan 0.000 0.539 205 K N -0.699 119.638 120.400 -0.105 0.000 2.052 205 K HA -0.215 4.114 4.320 0.015 0.000 0.215 205 K C 0.445 177.046 176.600 0.000 0.000 1.053 205 K CA 1.993 58.253 56.287 -0.046 0.000 0.934 205 K CB -0.120 32.361 32.500 -0.032 0.000 0.717 205 K HN 0.413 nan 8.250 nan 0.000 0.450 206 D N -1.024 119.382 120.400 0.010 0.000 2.342 206 D HA 0.011 4.660 4.640 0.015 0.000 0.221 206 D C -0.538 175.870 176.300 0.181 0.000 1.101 206 D CA 0.037 54.092 54.000 0.092 0.000 0.837 206 D CB 0.242 41.059 40.800 0.028 0.000 0.938 206 D HN 0.261 nan 8.370 nan 0.000 0.508 207 Y N 0.161 120.389 120.300 -0.120 0.000 3.689 207 Y HA -0.258 4.301 4.550 0.014 0.000 0.221 207 Y C 1.288 177.056 175.900 -0.220 0.000 1.247 207 Y CA -0.058 57.885 58.100 -0.260 0.000 1.671 207 Y CB -2.623 35.621 38.460 -0.358 0.000 1.521 207 Y HN 0.122 nan 8.280 nan 0.000 0.632 208 N N 0.256 118.937 118.700 -0.032 0.000 2.416 208 N HA -0.020 4.729 4.740 0.015 0.000 0.177 208 N C 0.302 175.784 175.510 -0.047 0.000 1.036 208 N CA 0.923 53.971 53.050 -0.002 0.000 0.901 208 N CB 0.254 38.743 38.487 0.004 0.000 0.976 208 N HN 0.234 nan 8.380 nan 0.000 0.444 209 K N 1.041 121.370 120.400 -0.119 0.000 2.463 209 K HA 0.463 4.792 4.320 0.015 0.000 0.255 209 K C -1.027 175.441 176.600 -0.220 0.000 0.942 209 K CA -0.501 55.706 56.287 -0.135 0.000 0.814 209 K CB 2.849 35.286 32.500 -0.106 0.000 1.122 209 K HN -0.312 nan 8.250 nan 0.000 0.425 210 V N 2.897 122.666 119.914 -0.242 0.000 2.808 210 V HA 0.402 4.531 4.120 0.015 0.000 0.308 210 V C -0.681 175.328 176.094 -0.142 0.000 1.099 210 V CA -1.039 61.097 62.300 -0.274 0.000 0.920 210 V CB 2.474 33.920 31.823 -0.628 0.000 1.014 210 V HN 0.562 nan 8.190 nan 0.000 0.425 211 K N 4.680 125.037 120.400 -0.073 0.000 2.221 211 K HA 0.803 5.132 4.320 0.015 0.000 0.258 211 K C -1.351 175.279 176.600 0.050 0.000 0.944 211 K CA -0.578 55.698 56.287 -0.019 0.000 0.823 211 K CB 2.247 34.735 32.500 -0.021 0.000 1.113 211 K HN 0.453 nan 8.250 nan 0.000 0.431 212 L N 2.334 123.607 121.223 0.083 0.000 2.323 212 L HA 0.574 4.923 4.340 0.015 0.000 0.265 212 L C -1.145 175.843 176.870 0.198 0.000 1.012 212 L CA -1.296 53.637 54.840 0.155 0.000 0.820 212 L CB 1.328 43.489 42.059 0.170 0.000 1.334 212 L HN 0.595 nan 8.230 nan 0.000 0.427 213 Y N 1.168 121.516 120.300 0.079 0.000 2.470 213 Y HA 0.493 5.052 4.550 0.014 0.000 0.341 213 Y C -1.197 174.760 175.900 0.094 0.000 1.021 213 Y CA -0.602 57.534 58.100 0.059 0.000 1.025 213 Y CB 1.892 40.383 38.460 0.051 0.000 1.266 213 Y HN 0.610 nan 8.280 nan 0.000 0.448 214 E N 4.718 124.527 120.200 -0.652 0.000 2.314 214 E HA 0.269 4.628 4.350 0.015 0.000 0.272 214 E C -2.101 174.157 176.600 -0.570 0.000 0.884 214 E CA -0.803 55.332 56.400 -0.442 0.000 0.753 214 E CB 1.721 31.350 29.700 -0.119 0.000 1.213 214 E HN 0.925 nan 8.360 nan 0.000 0.432 215 H N 1.932 120.768 119.070 -0.390 0.000 2.609 215 H HA 0.734 5.299 4.556 0.015 0.000 0.344 215 H C -1.831 173.448 175.328 -0.082 0.000 1.040 215 H CA -0.641 55.281 56.048 -0.210 0.000 1.216 215 H CB 1.615 31.333 29.762 -0.073 0.000 1.529 215 H HN 0.531 nan 8.280 nan 0.000 0.519 216 A N 5.093 127.876 122.820 -0.062 0.000 2.486 216 A HA 0.516 4.845 4.320 0.015 0.000 0.300 216 A C -1.498 175.954 177.584 -0.219 0.000 1.048 216 A CA -0.850 51.037 52.037 -0.250 0.000 0.696 216 A CB 2.037 20.892 19.000 -0.243 0.000 1.278 216 A HN 0.689 nan 8.150 nan 0.000 0.405 217 K N 1.496 121.728 120.400 -0.281 0.000 2.501 217 K HA 0.699 5.028 4.320 0.015 0.000 0.252 217 K C -0.675 175.809 176.600 -0.193 0.000 0.934 217 K CA -0.419 55.760 56.287 -0.180 0.000 0.797 217 K CB 2.064 34.488 32.500 -0.126 0.000 1.270 217 K HN 1.126 nan 8.250 nan 0.000 0.431 218 A N 2.674 125.306 122.820 -0.314 0.000 2.293 218 A HA 0.667 4.996 4.320 0.015 0.000 0.302 218 A C -0.906 176.626 177.584 -0.087 0.000 1.119 218 A CA -0.092 51.710 52.037 -0.393 0.000 0.823 218 A CB 0.140 18.481 19.000 -1.099 0.000 1.097 218 A HN 1.006 nan 8.150 nan 0.000 0.491 219 H N -2.466 116.601 119.070 -0.005 0.000 2.902 219 H HA 0.582 5.147 4.556 0.015 0.000 0.297 219 H C -0.181 175.310 175.328 0.271 0.000 1.406 219 H CA -0.114 55.983 56.048 0.082 0.000 1.134 219 H CB 0.774 30.561 29.762 0.042 0.000 1.833 219 H HN 0.452 nan 8.280 nan 0.000 0.527 220 S N -0.273 115.677 115.700 0.416 0.000 2.575 220 S HA 0.556 5.035 4.470 0.015 0.000 0.237 220 S C 1.017 175.950 174.600 0.555 0.000 0.975 220 S CA 0.067 58.535 58.200 0.448 0.000 0.960 220 S CB -0.669 62.687 63.200 0.260 0.000 0.822 220 S HN 1.590 nan 8.310 nan 0.000 0.472 221 G N 1.264 110.422 108.800 0.597 0.000 2.760 221 G HA2 -0.094 3.875 3.960 0.015 0.000 0.246 221 G HA3 -0.094 3.875 3.960 0.015 0.000 0.246 221 G C -0.653 174.274 174.900 0.045 0.000 1.359 221 G CA -0.516 44.645 45.100 0.102 0.000 0.861 221 G HN 0.789 nan 8.290 nan 0.000 0.541 222 L N 2.583 123.774 121.223 -0.053 0.000 2.485 222 L HA 0.493 4.842 4.340 0.015 0.000 0.275 222 L C -0.526 176.347 176.870 0.005 0.000 1.207 222 L CA -0.686 54.128 54.840 -0.044 0.000 0.855 222 L CB -0.141 41.883 42.059 -0.059 0.000 1.114 222 L HN 0.696 nan 8.230 nan 0.000 0.485 223 P HA 0.090 nan 4.420 nan 0.000 0.272 223 P C 0.036 177.344 177.300 0.012 0.000 1.230 223 P CA -0.437 62.673 63.100 0.016 0.000 0.788 223 P CB 0.645 32.350 31.700 0.008 0.000 0.949 224 R N 0.886 121.397 120.500 0.019 0.000 2.081 224 R HA -0.015 4.334 4.340 0.015 0.000 0.235 224 R C 0.632 176.936 176.300 0.006 0.000 1.131 224 R CA 0.939 57.047 56.100 0.014 0.000 0.960 224 R CB -0.261 30.049 30.300 0.017 0.000 0.856 224 R HN 0.457 nan 8.270 nan 0.000 0.436 225 L N 0.977 122.203 121.223 0.006 0.000 2.334 225 L HA 0.401 4.750 4.340 0.015 0.000 0.277 225 L C 0.407 177.276 176.870 -0.002 0.000 1.075 225 L CA -0.842 53.999 54.840 0.002 0.000 0.804 225 L CB 1.525 43.586 42.059 0.003 0.000 1.174 225 L HN 0.176 nan 8.230 nan 0.000 0.438 226 A N 0.000 122.818 122.820 -0.004 0.000 2.254 226 A HA 0.000 4.329 4.320 0.015 0.000 0.244 226 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 226 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486