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_B 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 GLPRLAK 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 0.016 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 S N 2.135 117.868 115.700 0.056 0.000 2.554 2 S HA 0.603 5.073 4.470 -0.000 0.000 0.278 2 S C 0.625 175.285 174.600 0.101 0.000 1.242 2 S CA 0.147 58.403 58.200 0.093 0.000 1.051 2 S CB 1.621 64.900 63.200 0.131 0.000 0.986 2 S HN 1.646 nan 8.310 nan 0.000 0.502 3 V N 3.432 123.409 119.914 0.106 0.000 3.483 3 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 3 V C 0.309 176.437 176.094 0.056 0.000 1.389 3 V CA -0.448 61.898 62.300 0.077 0.000 1.101 3 V CB -0.498 31.363 31.823 0.064 0.000 0.971 3 V HN 0.682 nan 8.190 nan 0.000 0.434 4 I N 1.760 122.380 120.570 0.083 0.000 2.754 4 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 4 I C 0.545 176.705 176.117 0.071 0.000 1.166 4 I CA 1.167 62.461 61.300 -0.011 0.000 1.417 4 I CB 0.940 38.889 38.000 -0.085 0.000 1.382 4 I HN 0.318 nan 8.210 nan 0.000 0.588 5 T N 2.379 116.903 114.554 -0.050 0.000 2.916 5 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 5 T C 1.117 175.822 174.700 0.008 0.000 1.055 5 T CA -0.054 62.106 62.100 0.102 0.000 1.009 5 T CB 1.287 70.190 68.868 0.059 0.000 1.118 5 T HN 0.747 nan 8.240 nan 0.000 0.497 6 S N 1.744 117.588 115.700 0.240 0.000 2.400 6 S HA -0.016 4.454 4.470 -0.000 0.000 0.232 6 S C 0.407 175.075 174.600 0.112 0.000 1.025 6 S CA 0.930 59.265 58.200 0.225 0.000 0.993 6 S CB -0.353 63.032 63.200 0.308 0.000 0.808 6 S HN 0.748 nan 8.310 nan 0.000 0.478 7 E N 0.641 120.894 120.200 0.089 0.000 2.216 7 E HA 0.589 4.939 4.350 -0.000 0.000 0.260 7 E C -1.185 175.456 176.600 0.067 0.000 0.880 7 E CA -0.138 56.316 56.400 0.089 0.000 0.765 7 E CB 1.660 31.406 29.700 0.076 0.000 1.174 7 E HN 0.381 nan 8.360 nan 0.000 0.417 8 M N 2.075 121.749 119.600 0.123 0.000 2.518 8 M HA 0.445 4.925 4.480 -0.000 0.000 0.300 8 M C -0.484 175.919 176.300 0.172 0.000 1.175 8 M CA -1.192 54.162 55.300 0.090 0.000 0.890 8 M CB 2.108 34.735 32.600 0.045 0.000 1.710 8 M HN 0.049 nan 8.290 nan 0.000 0.453 9 K N 1.902 122.358 120.400 0.093 0.000 2.090 9 K HA 0.720 5.040 4.320 -0.000 0.000 0.250 9 K C -0.849 175.885 176.600 0.224 0.000 1.004 9 K CA -0.261 56.099 56.287 0.122 0.000 0.919 9 K CB 1.161 33.696 32.500 0.059 0.000 1.045 9 K HN 0.629 nan 8.250 nan 0.000 0.471 10 I N 1.134 121.823 120.570 0.198 0.000 2.533 10 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 10 I C -0.421 175.798 176.117 0.170 0.000 1.056 10 I CA -0.467 60.982 61.300 0.248 0.000 1.057 10 I CB 2.213 40.340 38.000 0.210 0.000 1.240 10 I HN 0.354 nan 8.210 nan 0.000 0.423 11 E N 5.293 125.603 120.200 0.185 0.000 2.224 11 E HA 0.619 4.969 4.350 -0.000 0.000 0.265 11 E C -1.358 175.344 176.600 0.170 0.000 0.878 11 E CA -0.678 55.808 56.400 0.144 0.000 0.759 11 E CB 3.097 32.867 29.700 0.115 0.000 1.164 11 E HN 0.425 nan 8.360 nan 0.000 0.414 12 V N 0.525 120.542 119.914 0.172 0.000 2.962 12 V HA 0.745 4.865 4.120 -0.000 0.000 0.313 12 V C -0.829 175.395 176.094 0.217 0.000 1.099 12 V CA -0.967 61.468 62.300 0.223 0.000 0.971 12 V CB 2.155 34.189 31.823 0.352 0.000 1.028 12 V HN 0.697 nan 8.190 nan 0.000 0.430 13 R N 3.793 124.422 120.500 0.215 0.000 2.510 13 R HA 0.676 5.015 4.340 -0.000 0.000 0.287 13 R C -1.530 174.884 176.300 0.191 0.000 1.084 13 R CA -0.595 55.622 56.100 0.195 0.000 0.934 13 R CB 2.032 32.401 30.300 0.116 0.000 1.201 13 R HN 1.065 nan 8.270 nan 0.000 0.431 14 M N 3.534 123.293 119.600 0.264 0.000 2.383 14 M HA 0.405 4.885 4.480 -0.000 0.000 0.325 14 M C -1.436 174.938 176.300 0.124 0.000 1.092 14 M CA -0.445 54.963 55.300 0.181 0.000 0.961 14 M CB 1.964 34.702 32.600 0.229 0.000 1.672 14 M HN 0.738 nan 8.290 nan 0.000 0.438 15 E N 3.152 123.348 120.200 -0.006 0.000 2.248 15 E HA 0.807 5.157 4.350 -0.000 0.000 0.267 15 E C -1.113 175.320 176.600 -0.279 0.000 0.877 15 E CA -0.601 55.722 56.400 -0.129 0.000 0.759 15 E CB 2.228 31.878 29.700 -0.084 0.000 1.182 15 E HN 0.928 nan 8.360 nan 0.000 0.418 16 G N 1.518 109.920 108.800 -0.663 0.000 2.490 16 G HA2 0.708 4.668 3.960 -0.000 0.000 0.308 16 G HA3 0.708 4.668 3.960 -0.000 0.000 0.308 16 G C -1.650 172.777 174.900 -0.788 0.000 1.286 16 G CA -0.223 44.485 45.100 -0.652 0.000 0.825 16 G HN 0.741 nan 8.290 nan 0.000 0.479 17 A N -1.285 121.374 122.820 -0.268 0.000 2.566 17 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 17 A C -1.637 176.107 177.584 0.267 0.000 1.059 17 A CA -0.440 51.632 52.037 0.057 0.000 0.691 17 A CB 1.889 20.898 19.000 0.013 0.000 1.282 17 A HN 1.623 nan 8.150 nan 0.000 0.401 18 V N 2.557 122.664 119.914 0.322 0.000 2.482 18 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 18 V C 0.076 176.281 176.094 0.185 0.000 1.026 18 V CA -0.514 61.855 62.300 0.115 0.000 0.856 18 V CB 1.259 32.756 31.823 -0.545 0.000 1.001 18 V HN 1.030 nan 8.190 nan 0.000 0.424 19 N N 3.860 122.672 118.700 0.188 0.000 2.708 19 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 19 N C 1.167 176.778 175.510 0.169 0.000 1.097 19 N CA 1.987 55.142 53.050 0.174 0.000 0.710 19 N CB -1.042 37.558 38.487 0.189 0.000 1.032 19 N HN 1.529 nan 8.380 nan 0.000 0.551 20 G N -1.658 107.236 108.800 0.157 0.000 2.199 20 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.254 20 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.254 20 G C -0.096 174.909 174.900 0.176 0.000 0.982 20 G CA 0.527 45.707 45.100 0.134 0.000 0.632 20 G HN 0.852 nan 8.290 nan 0.000 0.529 21 H N 1.930 121.111 119.070 0.186 0.000 2.864 21 H HA 0.586 5.143 4.556 0.002 0.000 0.281 21 H C 0.751 176.272 175.328 0.322 0.000 1.093 21 H CA -0.097 56.100 56.048 0.248 0.000 1.453 21 H CB 0.336 30.290 29.762 0.320 0.000 1.462 21 H HN 0.311 nan 8.280 nan 0.000 0.480 22 K N 5.004 125.340 120.400 -0.107 0.000 2.154 22 K HA 0.316 4.635 4.320 -0.000 0.000 0.264 22 K C -0.928 175.716 176.600 0.074 0.000 1.008 22 K CA -0.346 55.901 56.287 -0.067 0.000 0.937 22 K CB 0.921 33.354 32.500 -0.111 0.000 1.002 22 K HN 0.527 nan 8.250 nan 0.000 0.469 23 F N -2.494 117.497 119.950 0.069 0.000 2.719 23 F HA 0.570 5.098 4.527 0.001 0.000 0.309 23 F C -1.602 174.266 175.800 0.113 0.000 1.138 23 F CA -1.318 56.752 58.000 0.116 0.000 0.943 23 F CB 0.908 40.049 39.000 0.235 0.000 1.304 23 F HN 0.110 nan 8.300 nan 0.000 0.445 24 V N 2.825 122.932 119.914 0.323 0.000 2.686 24 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 24 V C -0.681 175.606 176.094 0.322 0.000 1.065 24 V CA -0.654 61.783 62.300 0.229 0.000 0.894 24 V CB 1.924 33.819 31.823 0.121 0.000 1.004 24 V HN 0.769 nan 8.190 nan 0.000 0.424 25 I N 3.801 124.583 120.570 0.354 0.000 2.533 25 I HA 0.649 4.818 4.170 -0.000 0.000 0.290 25 I C -0.029 176.253 176.117 0.276 0.000 1.056 25 I CA -0.334 61.169 61.300 0.340 0.000 1.057 25 I CB 2.714 41.011 38.000 0.494 0.000 1.240 25 I HN 0.771 nan 8.210 nan 0.000 0.423 26 T N 1.401 116.057 114.554 0.170 0.000 2.930 26 T HA 0.955 5.304 4.350 -0.000 0.000 0.290 26 T C -0.302 174.436 174.700 0.063 0.000 1.052 26 T CA -0.923 61.257 62.100 0.133 0.000 1.017 26 T CB 2.387 71.316 68.868 0.101 0.000 1.137 26 T HN 0.915 nan 8.240 nan 0.000 0.511 27 G N 0.387 109.224 108.800 0.061 0.000 2.576 27 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 27 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 27 G C -2.123 172.805 174.900 0.046 0.000 1.442 27 G CA -1.084 44.024 45.100 0.014 0.000 0.792 27 G HN 0.777 nan 8.290 nan 0.000 0.491 28 K N -0.545 119.872 120.400 0.029 0.000 2.469 28 K HA 0.771 5.091 4.320 -0.000 0.000 0.254 28 K C -0.233 176.387 176.600 0.033 0.000 0.939 28 K CA -0.665 55.650 56.287 0.045 0.000 0.812 28 K CB 2.800 35.323 32.500 0.038 0.000 1.301 28 K HN 1.013 nan 8.250 nan 0.000 0.433 29 G N 0.074 108.902 108.800 0.047 0.000 2.650 29 G HA2 0.623 4.583 3.960 -0.000 0.000 0.310 29 G HA3 0.623 4.583 3.960 -0.000 0.000 0.310 29 G C -1.476 173.445 174.900 0.036 0.000 1.270 29 G CA -0.548 44.568 45.100 0.026 0.000 0.810 29 G HN 0.613 nan 8.290 nan 0.000 0.493 30 S N -2.066 113.634 115.700 0.001 0.000 2.565 30 S HA 0.888 5.357 4.470 -0.000 0.000 0.269 30 S C -0.431 174.122 174.600 -0.078 0.000 1.153 30 S CA 0.054 58.267 58.200 0.022 0.000 0.835 30 S CB 1.636 64.861 63.200 0.042 0.000 1.122 30 S HN 2.237 nan 8.310 nan 0.000 0.462 31 G N -0.164 108.633 108.800 -0.004 0.000 2.684 31 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 31 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 31 G C -2.083 172.976 174.900 0.266 0.000 1.425 31 G CA -0.792 44.248 45.100 -0.100 0.000 0.822 31 G HN 0.693 nan 8.290 nan 0.000 0.482 32 Q N 0.852 120.811 119.800 0.265 0.000 2.508 32 Q HA 0.241 4.581 4.340 -0.000 0.000 0.247 32 Q C -1.989 174.171 176.000 0.266 0.000 1.047 32 Q CA -1.769 54.174 55.803 0.232 0.000 0.783 32 Q CB 2.833 31.671 28.738 0.168 0.000 1.172 32 Q HN 0.222 nan 8.270 nan 0.000 0.515 33 P HA -0.213 nan 4.420 nan 0.000 0.216 33 P C 0.420 177.653 177.300 -0.112 0.000 1.154 33 P CA 1.540 64.531 63.100 -0.181 0.000 0.865 33 P CB 0.147 31.498 31.700 -0.583 0.000 0.789 34 F N -1.104 118.928 119.950 0.136 0.000 2.407 34 F HA -0.060 4.467 4.527 0.000 0.000 0.299 34 F C 1.895 177.773 175.800 0.130 0.000 1.097 34 F CA 0.602 58.674 58.000 0.120 0.000 1.422 34 F CB -0.442 38.615 39.000 0.094 0.000 1.067 34 F HN -0.094 nan 8.300 nan 0.000 0.539 35 E N -0.357 120.011 120.200 0.279 0.000 2.472 35 E HA 0.177 4.527 4.350 -0.000 0.000 0.196 35 E C 1.520 178.254 176.600 0.223 0.000 1.033 35 E CA 0.513 57.045 56.400 0.220 0.000 0.886 35 E CB 0.246 30.047 29.700 0.168 0.000 0.944 35 E HN 0.227 nan 8.360 nan 0.000 0.492 36 G N 1.574 110.512 108.800 0.231 0.000 2.221 36 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.265 36 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.265 36 G C 0.223 175.253 174.900 0.217 0.000 1.041 36 G CA 0.700 45.940 45.100 0.233 0.000 0.807 36 G HN 0.366 nan 8.290 nan 0.000 0.502 37 I N -3.086 117.574 120.570 0.151 0.000 2.689 37 I HA 0.940 5.110 4.170 -0.000 0.000 0.299 37 I C -0.471 175.575 176.117 -0.118 0.000 1.059 37 I CA -1.337 59.954 61.300 -0.015 0.000 1.055 37 I CB 2.300 40.307 38.000 0.011 0.000 1.243 37 I HN 0.357 nan 8.210 nan 0.000 0.425 38 Q N 3.193 122.831 119.800 -0.271 0.000 2.522 38 Q HA 0.575 4.915 4.340 -0.000 0.000 0.285 38 Q C -2.175 173.725 176.000 -0.167 0.000 0.982 38 Q CA -1.028 54.553 55.803 -0.370 0.000 0.805 38 Q CB 2.397 30.619 28.738 -0.860 0.000 1.457 38 Q HN 0.859 nan 8.270 nan 0.000 0.394 39 N N -0.267 118.370 118.700 -0.105 0.000 2.284 39 N HA 0.771 5.510 4.740 -0.000 0.000 0.289 39 N C -2.040 173.459 175.510 -0.018 0.000 1.179 39 N CA -0.824 52.235 53.050 0.015 0.000 0.774 39 N CB 2.909 41.438 38.487 0.070 0.000 1.548 39 N HN 0.363 nan 8.380 nan 0.000 0.473 40 V N 0.922 120.844 119.914 0.014 0.000 2.891 40 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 40 V C -1.812 174.272 176.094 -0.016 0.000 1.171 40 V CA -0.651 61.650 62.300 0.001 0.000 0.943 40 V CB 2.233 34.064 31.823 0.014 0.000 1.037 40 V HN 0.654 nan 8.190 nan 0.000 0.427 41 D N 6.325 126.708 120.400 -0.029 0.000 2.349 41 D HA 0.518 5.158 4.640 -0.000 0.000 0.232 41 D C -0.545 175.709 176.300 -0.076 0.000 1.071 41 D CA 0.051 54.023 54.000 -0.047 0.000 0.832 41 D CB 2.006 42.787 40.800 -0.031 0.000 1.086 41 D HN 0.400 nan 8.370 nan 0.000 0.504 42 L N 1.307 122.460 121.223 -0.117 0.000 2.331 42 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 42 L C 0.341 177.170 176.870 -0.069 0.000 1.022 42 L CA -0.511 54.244 54.840 -0.141 0.000 0.812 42 L CB 1.829 43.739 42.059 -0.248 0.000 1.257 42 L HN 0.131 nan 8.230 nan 0.000 0.435 43 T N 1.165 115.712 114.554 -0.012 0.000 2.928 43 T HA 0.329 4.679 4.350 -0.000 0.000 0.296 43 T C -0.428 174.327 174.700 0.091 0.000 1.000 43 T CA -0.447 61.668 62.100 0.025 0.000 0.989 43 T CB 1.942 70.822 68.868 0.020 0.000 1.005 43 T HN 0.162 nan 8.240 nan 0.000 0.442 44 V N 5.473 125.455 119.914 0.114 0.000 2.427 44 V HA 0.195 4.315 4.120 -0.000 0.000 0.268 44 V C 1.484 177.654 176.094 0.127 0.000 1.046 44 V CA -0.021 62.378 62.300 0.166 0.000 0.970 44 V CB -0.000 31.923 31.823 0.167 0.000 1.001 44 V HN 0.904 nan 8.190 nan 0.000 0.476 45 I N 0.980 121.634 120.570 0.139 0.000 3.854 45 I HA 0.460 4.630 4.170 -0.000 0.000 0.312 45 I C 0.526 176.707 176.117 0.106 0.000 1.273 45 I CA 0.397 61.760 61.300 0.104 0.000 1.298 45 I CB 0.381 38.435 38.000 0.090 0.000 1.071 45 I HN 0.494 nan 8.210 nan 0.000 0.428 46 E N 0.752 121.038 120.200 0.143 0.000 2.343 46 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 46 E C -0.023 176.695 176.600 0.196 0.000 0.910 46 E CA -0.206 56.273 56.400 0.133 0.000 0.757 46 E CB 2.122 31.883 29.700 0.101 0.000 1.218 46 E HN 0.248 nan 8.360 nan 0.000 0.435 47 G N 1.838 110.737 108.800 0.166 0.000 2.175 47 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 47 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 47 G C 0.477 175.573 174.900 0.327 0.000 0.982 47 G CA -0.214 45.035 45.100 0.248 0.000 0.641 47 G HN 0.735 nan 8.290 nan 0.000 0.527 48 G N 0.784 109.695 108.800 0.185 0.000 2.444 48 G HA2 0.627 4.587 3.960 -0.000 0.000 0.268 48 G HA3 0.627 4.587 3.960 -0.000 0.000 0.268 48 G C -1.248 173.703 174.900 0.086 0.000 1.203 48 G CA -0.225 44.941 45.100 0.110 0.000 0.835 48 G HN 0.362 nan 8.290 nan 0.000 0.543 49 P HA 0.251 nan 4.420 nan 0.000 0.280 49 P C -0.067 177.161 177.300 -0.121 0.000 1.244 49 P CA -0.442 62.643 63.100 -0.024 0.000 0.784 49 P CB 1.377 33.059 31.700 -0.029 0.000 0.913 50 L N 5.540 126.622 121.223 -0.235 0.000 2.499 50 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 50 L C -0.684 175.817 176.870 -0.615 0.000 1.195 50 L CA -1.130 53.360 54.840 -0.583 0.000 0.882 50 L CB 0.127 41.599 42.059 -0.977 0.000 1.133 50 L HN 0.341 nan 8.230 nan 0.000 0.483 51 P HA -0.017 nan 4.420 nan 0.000 0.249 51 P C -0.307 176.829 177.300 -0.274 0.000 1.229 51 P CA 0.478 63.354 63.100 -0.373 0.000 0.788 51 P CB 0.080 31.595 31.700 -0.308 0.000 1.072 52 F N -1.073 118.699 119.950 -0.296 0.000 2.575 52 F HA 0.811 5.337 4.527 -0.001 0.000 0.330 52 F C -0.123 175.466 175.800 -0.352 0.000 1.056 52 F CA -2.442 55.364 58.000 -0.323 0.000 0.964 52 F CB 0.213 39.001 39.000 -0.353 0.000 1.258 52 F HN -0.205 nan 8.300 nan 0.000 0.484 53 A N 1.764 124.508 122.820 -0.127 0.000 2.522 53 A HA 0.124 4.444 4.320 -0.000 0.000 0.256 53 A C 0.615 178.120 177.584 -0.132 0.000 1.086 53 A CA -0.237 51.661 52.037 -0.231 0.000 0.763 53 A CB -0.854 18.016 19.000 -0.218 0.000 1.024 53 A HN 0.938 nan 8.150 nan 0.000 0.502 54 F N 1.781 121.456 119.950 -0.458 0.000 2.250 54 F HA -0.185 4.341 4.527 -0.000 0.000 0.301 54 F C 1.623 177.405 175.800 -0.030 0.000 1.077 54 F CA 2.223 60.058 58.000 -0.275 0.000 1.348 54 F CB 0.152 38.933 39.000 -0.364 0.000 1.040 54 F HN 0.713 nan 8.300 nan 0.000 0.509 55 D N 0.737 121.204 120.400 0.112 0.000 2.228 55 D HA -0.231 4.409 4.640 -0.000 0.000 0.203 55 D C 2.286 178.832 176.300 0.410 0.000 0.988 55 D CA 1.821 55.948 54.000 0.211 0.000 0.864 55 D CB -0.525 40.215 40.800 -0.100 0.000 0.928 55 D HN 0.567 nan 8.370 nan 0.000 0.469 56 I N -2.132 118.585 120.570 0.246 0.000 2.756 56 I HA -0.143 4.027 4.170 -0.000 0.000 0.262 56 I C 1.828 178.158 176.117 0.355 0.000 1.225 56 I CA 0.928 62.500 61.300 0.453 0.000 1.472 56 I CB -0.279 37.847 38.000 0.210 0.000 1.094 56 I HN -0.089 nan 8.210 nan 0.000 0.454 57 L N 1.216 122.428 121.223 -0.018 0.000 2.354 57 L HA 0.006 4.345 4.340 -0.000 0.000 0.212 57 L C 2.835 179.758 176.870 0.088 0.000 1.091 57 L CA 1.063 55.716 54.840 -0.312 0.000 0.828 57 L CB -0.863 40.806 42.059 -0.650 0.000 0.973 57 L HN 0.373 nan 8.230 nan 0.000 0.461 58 T N -2.756 112.012 114.554 0.355 0.000 2.699 58 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 58 T C 1.857 176.772 174.700 0.358 0.000 1.036 58 T CA 1.987 64.387 62.100 0.500 0.000 1.147 58 T CB -1.038 68.159 68.868 0.550 0.000 0.862 58 T HN 0.456 nan 8.240 nan 0.000 0.446 59 T N -0.520 114.167 114.554 0.222 0.000 3.113 59 T HA 0.391 4.741 4.350 -0.000 0.000 0.263 59 T C 2.086 176.869 174.700 0.138 0.000 1.143 59 T CA 0.653 62.807 62.100 0.091 0.000 1.090 59 T CB -0.513 68.353 68.868 -0.005 0.000 0.922 59 T HN 0.556 nan 8.240 nan 0.000 0.521 60 A N 0.341 123.278 122.820 0.194 0.000 2.021 60 A HA 0.404 4.724 4.320 -0.000 0.000 0.216 60 A C 0.737 178.430 177.584 0.183 0.000 1.163 60 A CA -0.008 52.196 52.037 0.278 0.000 0.676 60 A CB -0.442 18.658 19.000 0.167 0.000 0.818 60 A HN 0.525 nan 8.150 nan 0.000 0.453 66 R N 2.089 122.520 120.500 -0.115 0.000 2.346 66 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 66 R C 1.340 177.303 176.300 -0.561 0.000 1.015 66 R CA 0.490 56.208 56.100 -0.636 0.000 1.058 66 R CB -0.506 28.737 30.300 -1.762 0.000 0.921 66 R HN 0.441 nan 8.270 nan 0.000 0.475 67 V N -0.246 119.486 119.914 -0.304 0.000 2.809 67 V HA 0.017 4.137 4.120 -0.000 0.000 0.256 67 V C 0.089 175.934 176.094 -0.414 0.000 1.080 67 V CA 0.961 63.078 62.300 -0.305 0.000 1.102 67 V CB -0.216 31.296 31.823 -0.519 0.000 0.705 67 V HN 0.175 nan 8.190 nan 0.000 0.475 68 F N 0.554 120.439 119.950 -0.109 0.000 2.573 68 F HA 0.482 5.009 4.527 -0.001 0.000 0.349 68 F C -0.176 175.605 175.800 -0.032 0.000 1.213 68 F CA -0.204 57.759 58.000 -0.061 0.000 1.300 68 F CB 0.332 39.297 39.000 -0.060 0.000 1.661 68 F HN -0.170 nan 8.300 nan 0.000 0.616 69 V N 1.488 121.476 119.914 0.124 0.000 2.777 69 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 69 V C -0.368 175.830 176.094 0.173 0.000 1.112 69 V CA -1.530 60.823 62.300 0.089 0.000 0.917 69 V CB 2.349 34.200 31.823 0.047 0.000 1.018 69 V HN 0.301 nan 8.190 nan 0.000 0.426 70 K N 3.695 124.161 120.400 0.110 0.000 2.292 70 K HA 0.346 4.666 4.320 -0.000 0.000 0.290 70 K C -1.451 175.204 176.600 0.091 0.000 1.083 70 K CA -0.199 56.185 56.287 0.162 0.000 0.918 70 K CB 0.203 32.794 32.500 0.151 0.000 1.089 70 K HN 0.609 nan 8.250 nan 0.000 0.473 71 Y N 5.620 125.980 120.300 0.099 0.000 2.320 71 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 71 Y C -1.602 174.333 175.900 0.059 0.000 1.055 71 Y CA -1.941 56.197 58.100 0.063 0.000 1.143 71 Y CB 0.975 39.466 38.460 0.051 0.000 1.193 71 Y HN 0.623 nan 8.280 nan 0.000 0.477 72 P HA 0.003 nan 4.420 nan 0.000 0.274 72 P C 0.419 177.787 177.300 0.114 0.000 1.237 72 P CA -0.167 62.997 63.100 0.106 0.000 0.793 72 P CB 1.271 33.015 31.700 0.073 0.000 0.977 73 E N 1.271 121.516 120.200 0.075 0.000 2.118 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 73 E C 1.344 177.972 176.600 0.047 0.000 0.992 73 E CA 1.618 58.050 56.400 0.053 0.000 0.804 73 E CB -0.133 29.585 29.700 0.031 0.000 0.741 73 E HN 0.474 nan 8.360 nan 0.000 0.458 74 E N -0.218 120.011 120.200 0.049 0.000 2.409 74 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 74 E C 0.443 177.065 176.600 0.036 0.000 1.024 74 E CA 0.369 56.793 56.400 0.040 0.000 0.861 74 E CB 0.049 29.776 29.700 0.045 0.000 0.788 74 E HN 0.256 nan 8.360 nan 0.000 0.521 75 I N 0.948 121.549 120.570 0.052 0.000 2.404 75 I HA 0.151 4.320 4.170 -0.000 0.000 0.293 75 I C -0.301 175.819 176.117 0.006 0.000 0.992 75 I CA -1.209 60.105 61.300 0.022 0.000 1.149 75 I CB 1.884 39.894 38.000 0.017 0.000 1.315 75 I HN -0.235 nan 8.210 nan 0.000 0.446 76 V N 4.804 124.670 119.914 -0.080 0.000 2.599 76 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 76 V C 0.295 176.208 176.094 -0.302 0.000 1.034 76 V CA 0.361 62.582 62.300 -0.132 0.000 1.115 76 V CB 0.674 32.439 31.823 -0.096 0.000 0.934 76 V HN 0.659 nan 8.190 nan 0.000 0.485 77 D N 3.714 123.876 120.400 -0.397 0.000 2.456 77 D HA 0.095 4.734 4.640 -0.000 0.000 0.219 77 D C 0.525 176.550 176.300 -0.459 0.000 1.126 77 D CA -0.363 53.196 54.000 -0.735 0.000 0.890 77 D CB 0.602 41.059 40.800 -0.572 0.000 1.025 77 D HN 0.579 nan 8.370 nan 0.000 0.511 78 Y N 3.836 123.732 120.300 -0.673 0.000 2.207 78 Y HA -0.223 4.327 4.550 -0.001 0.000 0.287 78 Y C 1.114 176.518 175.900 -0.827 0.000 1.156 78 Y CA 1.752 59.398 58.100 -0.756 0.000 1.182 78 Y CB -0.068 37.785 38.460 -1.010 0.000 0.979 78 Y HN 0.346 nan 8.280 nan 0.000 0.521 79 F N -0.119 119.638 119.950 -0.322 0.000 2.149 79 F HA -0.036 4.490 4.527 -0.001 0.000 0.294 79 F C 2.249 177.987 175.800 -0.103 0.000 1.095 79 F CA 1.237 59.017 58.000 -0.366 0.000 1.276 79 F CB -0.598 38.189 39.000 -0.355 0.000 1.023 79 F HN -0.246 nan 8.300 nan 0.000 0.480 80 K N 0.306 120.757 120.400 0.084 0.000 2.209 80 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 80 K C 1.947 178.620 176.600 0.121 0.000 1.048 80 K CA 1.208 57.591 56.287 0.160 0.000 0.940 80 K CB -0.324 32.226 32.500 0.083 0.000 0.729 80 K HN 0.427 nan 8.250 nan 0.000 0.451 81 Q N 0.266 120.029 119.800 -0.062 0.000 2.167 81 Q HA -0.110 4.229 4.340 -0.000 0.000 0.202 81 Q C 2.173 178.092 176.000 -0.136 0.000 0.970 81 Q CA 1.625 57.364 55.803 -0.107 0.000 0.855 81 Q CB -0.037 28.575 28.738 -0.209 0.000 0.911 81 Q HN 0.337 nan 8.270 nan 0.000 0.438 82 S N -0.248 115.301 115.700 -0.251 0.000 2.442 82 S HA -0.078 4.392 4.470 -0.000 0.000 0.236 82 S C 0.520 174.917 174.600 -0.338 0.000 1.007 82 S CA 0.209 58.194 58.200 -0.359 0.000 0.965 82 S CB -0.237 62.657 63.200 -0.511 0.000 0.773 82 S HN 0.099 nan 8.310 nan 0.000 0.504 83 F N 2.518 122.495 119.950 0.046 0.000 2.370 83 F HA 0.397 4.924 4.527 -0.001 0.000 0.319 83 F C -0.861 174.959 175.800 0.032 0.000 1.129 83 F CA -2.199 55.851 58.000 0.083 0.000 1.109 83 F CB 0.453 39.543 39.000 0.150 0.000 1.262 83 F HN -0.113 nan 8.300 nan 0.000 0.534 84 P HA -0.103 nan 4.420 nan 0.000 0.226 84 P C 0.648 178.080 177.300 0.221 0.000 1.153 84 P CA 1.256 64.533 63.100 0.295 0.000 0.777 84 P CB 0.216 32.003 31.700 0.145 0.000 0.794 85 E N 0.401 120.630 120.200 0.050 0.000 2.070 85 E HA 0.053 4.403 4.350 -0.000 0.000 0.197 85 E C 1.482 178.019 176.600 -0.106 0.000 1.004 85 E CA 1.679 58.066 56.400 -0.020 0.000 0.805 85 E CB -0.861 28.804 29.700 -0.059 0.000 0.744 85 E HN 0.382 nan 8.360 nan 0.000 0.451 86 G N -1.045 107.506 108.800 -0.415 0.000 2.512 86 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.210 86 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.210 86 G C -0.977 173.737 174.900 -0.311 0.000 1.295 86 G CA -0.409 44.220 45.100 -0.786 0.000 0.934 86 G HN 0.424 nan 8.290 nan 0.000 0.554 87 Y N -1.874 118.251 120.300 -0.292 0.000 2.725 87 Y HA 0.848 5.398 4.550 0.000 0.000 0.333 87 Y C -0.103 175.835 175.900 0.063 0.000 1.242 87 Y CA -0.457 57.601 58.100 -0.068 0.000 1.059 87 Y CB 0.868 39.341 38.460 0.022 0.000 1.306 87 Y HN 1.908 nan 8.280 nan 0.000 0.454 88 S N 0.926 116.662 115.700 0.060 0.000 2.632 88 S HA 0.844 5.314 4.470 -0.000 0.000 0.289 88 S C -1.508 173.231 174.600 0.233 0.000 1.115 88 S CA -0.648 57.499 58.200 -0.089 0.000 0.889 88 S CB 2.121 65.269 63.200 -0.087 0.000 1.116 88 S HN 1.422 nan 8.310 nan 0.000 0.486 89 W N 0.024 121.352 121.300 0.046 0.000 3.033 89 W HA 0.768 5.428 4.660 0.001 0.000 0.336 89 W C -1.516 174.946 176.519 -0.095 0.000 1.173 89 W CA -0.782 56.573 57.345 0.017 0.000 1.185 89 W CB 0.913 30.406 29.460 0.055 0.000 1.425 89 W HN 0.713 nan 8.180 nan 0.000 0.536 90 E N 1.924 122.297 120.200 0.289 0.000 2.266 90 E HA 0.570 4.919 4.350 -0.000 0.000 0.268 90 E C -1.147 175.534 176.600 0.135 0.000 0.879 90 E CA -1.052 55.439 56.400 0.151 0.000 0.762 90 E CB 3.419 33.123 29.700 0.008 0.000 1.199 90 E HN 0.386 nan 8.360 nan 0.000 0.422 91 R N 1.308 121.865 120.500 0.095 0.000 2.584 91 R HA 0.371 4.711 4.340 -0.000 0.000 0.276 91 R C -1.570 174.616 176.300 -0.191 0.000 1.046 91 R CA -0.488 55.550 56.100 -0.103 0.000 0.906 91 R CB 1.595 31.768 30.300 -0.211 0.000 1.215 91 R HN 0.664 nan 8.270 nan 0.000 0.449 92 S N 3.936 119.497 115.700 -0.233 0.000 2.472 92 S HA 0.590 5.060 4.470 -0.000 0.000 0.303 92 S C -0.289 174.114 174.600 -0.328 0.000 1.099 92 S CA -0.904 57.158 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 0.586 nan 8.310 nan 0.000 0.487 93 M N 3.017 122.414 119.600 -0.339 0.000 1.999 93 M HA 0.313 4.793 4.480 -0.000 0.000 0.299 93 M C -0.294 175.868 176.300 -0.230 0.000 0.900 93 M CA -0.246 54.808 55.300 -0.409 0.000 0.904 93 M CB 1.928 34.188 32.600 -0.567 0.000 1.477 93 M HN 0.716 nan 8.290 nan 0.000 0.403 94 S N 2.903 118.490 115.700 -0.187 0.000 2.410 94 S HA 0.492 4.962 4.470 -0.000 0.000 0.304 94 S C -0.949 173.555 174.600 -0.159 0.000 1.095 94 S CA -0.404 57.730 58.200 -0.110 0.000 1.089 94 S CB 0.264 63.425 63.200 -0.065 0.000 0.968 94 S HN 0.457 nan 8.310 nan 0.000 0.480 95 Y N 2.704 122.999 120.300 -0.009 0.000 2.307 95 Y HA 0.193 4.743 4.550 -0.001 0.000 0.324 95 Y C 1.772 177.651 175.900 -0.034 0.000 1.238 95 Y CA -0.436 57.624 58.100 -0.067 0.000 1.280 95 Y CB 0.692 39.145 38.460 -0.011 0.000 1.248 95 Y HN 0.770 nan 8.280 nan 0.000 0.508 96 E N -0.175 120.080 120.200 0.090 0.000 2.333 96 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 96 E C 0.190 176.905 176.600 0.192 0.000 1.007 96 E CA 1.440 57.915 56.400 0.126 0.000 0.845 96 E CB -0.167 29.606 29.700 0.122 0.000 0.766 96 E HN 0.755 nan 8.360 nan 0.000 0.507 97 D N -0.561 120.021 120.400 0.304 0.000 2.368 97 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 97 D C 1.269 177.650 176.300 0.135 0.000 1.112 97 D CA 0.316 54.457 54.000 0.235 0.000 0.834 97 D CB 0.557 41.533 40.800 0.295 0.000 0.953 97 D HN 0.315 nan 8.370 nan 0.000 0.505 98 G N -0.548 108.311 108.800 0.098 0.000 2.232 98 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 98 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 98 G C 0.732 175.568 174.900 -0.106 0.000 0.996 98 G CA -0.104 44.999 45.100 0.005 0.000 0.626 98 G HN 0.769 nan 8.290 nan 0.000 0.509 99 G N -0.049 108.647 108.800 -0.173 0.000 2.491 99 G HA2 0.531 4.491 3.960 -0.000 0.000 0.238 99 G HA3 0.531 4.491 3.960 -0.000 0.000 0.238 99 G C -0.334 174.308 174.900 -0.430 0.000 1.277 99 G CA 0.632 45.246 45.100 -0.811 0.000 0.851 99 G HN 1.350 nan 8.290 nan 0.000 0.573 100 I N 0.295 120.540 120.570 -0.541 0.000 2.775 100 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 100 I C -0.990 175.097 176.117 -0.050 0.000 1.287 100 I CA -0.690 60.544 61.300 -0.111 0.000 1.029 100 I CB 1.722 39.654 38.000 -0.113 0.000 1.282 100 I HN 0.563 nan 8.210 nan 0.000 0.426 101 C N 6.580 125.897 119.300 0.029 0.000 2.712 101 C HA 0.706 5.166 4.460 -0.000 0.000 0.308 101 C C -0.621 174.187 174.990 -0.303 0.000 1.201 101 C CA -0.754 58.184 59.018 -0.134 0.000 1.554 101 C CB 1.595 29.271 27.740 -0.107 0.000 2.117 101 C HN 0.557 nan 8.230 nan 0.000 0.480 102 L N 2.320 123.301 121.223 -0.403 0.000 2.381 102 L HA 0.891 5.231 4.340 -0.000 0.000 0.268 102 L C -0.008 176.603 176.870 -0.431 0.000 0.997 102 L CA -0.213 54.429 54.840 -0.330 0.000 0.818 102 L CB 1.645 43.578 42.059 -0.211 0.000 1.310 102 L HN 0.850 nan 8.230 nan 0.000 0.416 103 A N 1.102 123.767 122.820 -0.258 0.000 2.587 103 A HA 0.914 5.233 4.320 -0.000 0.000 0.293 103 A C -0.710 176.816 177.584 -0.097 0.000 1.087 103 A CA -0.468 51.470 52.037 -0.166 0.000 0.692 103 A CB 2.213 21.203 19.000 -0.016 0.000 1.291 103 A HN 0.669 nan 8.150 nan 0.000 0.407 104 T N -1.122 113.235 114.554 -0.328 0.000 2.903 104 T HA 0.712 5.062 4.350 -0.000 0.000 0.299 104 T C -0.927 173.225 174.700 -0.913 0.000 1.093 104 T CA -0.717 61.048 62.100 -0.559 0.000 1.002 104 T CB 1.677 70.358 68.868 -0.312 0.000 1.127 104 T HN 0.826 nan 8.240 nan 0.000 0.488 105 N N 1.075 119.024 118.700 -1.251 0.000 2.478 105 N HA 0.349 5.089 4.740 -0.000 0.000 0.291 105 N C -1.815 173.280 175.510 -0.692 0.000 1.090 105 N CA -0.548 51.882 53.050 -1.034 0.000 0.911 105 N CB 1.441 39.059 38.487 -1.447 0.000 1.546 105 N HN 0.697 nan 8.380 nan 0.000 0.500 106 N N 4.078 122.546 118.700 -0.386 0.000 2.444 106 N HA 0.433 5.173 4.740 -0.000 0.000 0.262 106 N C -1.383 174.018 175.510 -0.182 0.000 0.974 106 N CA -0.296 52.600 53.050 -0.257 0.000 0.933 106 N CB 0.762 39.153 38.487 -0.160 0.000 1.137 106 N HN 0.422 nan 8.380 nan 0.000 0.498 107 I N 1.575 122.022 120.570 -0.205 0.000 2.474 107 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 107 I C 0.303 176.504 176.117 0.141 0.000 1.005 107 I CA -0.651 60.634 61.300 -0.025 0.000 1.113 107 I CB 2.052 40.003 38.000 -0.083 0.000 1.289 107 I HN 0.377 nan 8.210 nan 0.000 0.436 108 T N 5.683 120.428 114.554 0.318 0.000 2.792 108 T HA 0.585 4.935 4.350 -0.000 0.000 0.303 108 T C -1.153 173.804 174.700 0.428 0.000 1.310 108 T CA -0.647 61.679 62.100 0.378 0.000 1.007 108 T CB 1.653 70.620 68.868 0.164 0.000 1.335 108 T HN 0.447 nan 8.240 nan 0.000 0.504 109 M N 2.457 122.266 119.600 0.348 0.000 2.423 109 M HA 0.475 4.955 4.480 -0.000 0.000 0.335 109 M C 0.025 176.354 176.300 0.048 0.000 1.177 109 M CA -0.770 54.583 55.300 0.089 0.000 1.038 109 M CB 1.586 34.182 32.600 -0.006 0.000 1.641 109 M HN 0.452 nan 8.290 nan 0.000 0.455 110 K N 1.654 122.046 120.400 -0.012 0.000 2.414 110 K HA 0.031 4.351 4.320 -0.000 0.000 0.272 110 K C 0.527 177.126 176.600 -0.002 0.000 0.993 110 K CA 0.188 56.476 56.287 0.002 0.000 0.964 110 K CB 0.721 33.214 32.500 -0.011 0.000 0.925 110 K HN 0.554 nan 8.250 nan 0.000 0.487 111 K N 1.183 121.589 120.400 0.010 0.000 2.362 111 K HA -0.115 4.204 4.320 -0.000 0.000 0.200 111 K C 0.288 176.888 176.600 0.000 0.000 1.046 111 K CA 0.952 57.245 56.287 0.009 0.000 0.952 111 K CB -0.105 32.403 32.500 0.012 0.000 0.753 111 K HN 0.629 nan 8.250 nan 0.000 0.466 112 D N -0.755 119.641 120.400 -0.005 0.000 2.283 112 D HA 0.060 4.700 4.640 -0.000 0.000 0.248 112 D C 0.629 176.917 176.300 -0.019 0.000 1.072 112 D CA -0.710 53.285 54.000 -0.008 0.000 0.929 112 D CB 0.986 41.783 40.800 -0.005 0.000 1.182 112 D HN -0.007 nan 8.370 nan 0.000 0.433 113 G N -0.271 108.519 108.800 -0.017 0.000 3.337 113 G HA2 0.041 4.001 3.960 -0.000 0.000 0.226 113 G HA3 0.041 4.001 3.960 -0.000 0.000 0.226 113 G C 0.838 175.719 174.900 -0.031 0.000 1.295 113 G CA 0.220 45.306 45.100 -0.024 0.000 1.427 113 G HN 0.502 nan 8.290 nan 0.000 0.535 114 S N -0.606 115.071 115.700 -0.039 0.000 2.593 114 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 114 S C 0.825 175.384 174.600 -0.069 0.000 0.966 114 S CA -0.065 58.111 58.200 -0.039 0.000 0.914 114 S CB -0.576 62.608 63.200 -0.026 0.000 0.776 114 S HN 0.596 nan 8.310 nan 0.000 0.523 115 N N 0.161 118.795 118.700 -0.110 0.000 2.688 115 N HA -0.174 4.565 4.740 -0.000 0.000 0.258 115 N C -0.657 174.705 175.510 -0.246 0.000 1.016 115 N CA 0.374 53.312 53.050 -0.187 0.000 0.747 115 N CB -1.915 36.502 38.487 -0.116 0.000 0.895 115 N HN 0.554 nan 8.380 nan 0.000 0.543 116 C N 1.217 120.352 119.300 -0.274 0.000 2.547 116 C HA 0.665 5.125 4.460 -0.000 0.000 0.313 116 C C -0.549 174.278 174.990 -0.271 0.000 1.191 116 C CA -0.913 57.978 59.018 -0.212 0.000 1.474 116 C CB 0.376 28.083 27.740 -0.055 0.000 2.081 116 C HN 0.307 nan 8.230 nan 0.000 0.476 117 F N 4.468 124.442 119.950 0.039 0.000 2.394 117 F HA 0.572 5.098 4.527 -0.001 0.000 0.340 117 F C 0.441 176.300 175.800 0.097 0.000 1.105 117 F CA -0.304 57.731 58.000 0.058 0.000 1.124 117 F CB 1.456 40.504 39.000 0.081 0.000 1.145 117 F HN 0.291 nan 8.300 nan 0.000 0.505 118 V N 4.042 124.128 119.914 0.287 0.000 2.459 118 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 118 V C -0.468 175.732 176.094 0.177 0.000 1.029 118 V CA -0.999 61.415 62.300 0.190 0.000 0.874 118 V CB 1.601 33.499 31.823 0.125 0.000 0.985 118 V HN 0.695 nan 8.190 nan 0.000 0.438 119 N N 3.813 122.602 118.700 0.147 0.000 2.442 119 N HA 0.304 5.044 4.740 -0.000 0.000 0.274 119 N C -0.898 174.641 175.510 0.047 0.000 1.002 119 N CA -0.466 52.640 53.050 0.093 0.000 0.910 119 N CB 2.764 41.338 38.487 0.145 0.000 1.244 119 N HN 0.762 nan 8.380 nan 0.000 0.492 120 E N 4.188 124.371 120.200 -0.028 0.000 2.081 120 E HA 0.346 4.695 4.350 -0.000 0.000 0.276 120 E C -0.965 175.563 176.600 -0.121 0.000 0.950 120 E CA -0.426 55.947 56.400 -0.045 0.000 0.776 120 E CB 0.654 30.321 29.700 -0.055 0.000 1.094 120 E HN 0.492 nan 8.360 nan 0.000 0.402 121 I N 3.730 124.249 120.570 -0.086 0.000 2.474 121 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 121 I C -0.202 175.855 176.117 -0.099 0.000 1.005 121 I CA -1.024 60.186 61.300 -0.150 0.000 1.113 121 I CB 1.784 39.703 38.000 -0.135 0.000 1.289 121 I HN 0.357 nan 8.210 nan 0.000 0.436 122 R N 5.383 125.806 120.500 -0.129 0.000 2.562 122 R HA 0.620 4.960 4.340 -0.000 0.000 0.298 122 R C -2.017 174.278 176.300 -0.008 0.000 0.961 122 R CA -0.492 55.561 56.100 -0.078 0.000 0.881 122 R CB 1.180 31.413 30.300 -0.112 0.000 1.159 122 R HN 0.485 nan 8.270 nan 0.000 0.450 123 F N 3.368 123.242 119.950 -0.127 0.000 2.557 123 F HA 0.502 5.029 4.527 -0.001 0.000 0.316 123 F C -1.505 174.265 175.800 -0.050 0.000 1.141 123 F CA -0.633 57.333 58.000 -0.057 0.000 0.922 123 F CB 1.917 40.932 39.000 0.025 0.000 1.194 123 F HN 0.559 nan 8.300 nan 0.000 0.443 124 D N 3.831 124.108 120.400 -0.205 0.000 2.896 124 D HA 0.558 5.198 4.640 -0.000 0.000 0.241 124 D C -0.825 175.415 176.300 -0.101 0.000 1.188 124 D CA -0.490 53.481 54.000 -0.048 0.000 0.879 124 D CB 2.388 43.141 40.800 -0.079 0.000 1.553 124 D HN 0.796 nan 8.370 nan 0.000 0.515 125 G N 0.077 108.942 108.800 0.108 0.000 2.638 125 G HA2 0.651 4.611 3.960 -0.000 0.000 0.302 125 G HA3 0.651 4.611 3.960 -0.000 0.000 0.302 125 G C -0.583 174.413 174.900 0.160 0.000 1.365 125 G CA -0.630 44.584 45.100 0.191 0.000 0.987 125 G HN 0.372 nan 8.290 nan 0.000 0.495 126 V N -1.033 118.889 119.914 0.014 0.000 3.206 126 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 126 V C 0.442 176.404 176.094 -0.220 0.000 1.257 126 V CA -0.902 61.382 62.300 -0.027 0.000 1.057 126 V CB 1.265 33.068 31.823 -0.034 0.000 1.075 126 V HN 1.005 nan 8.190 nan 0.000 0.443 127 N N -0.789 117.846 118.700 -0.109 0.000 2.741 127 N HA -0.180 4.559 4.740 -0.000 0.000 0.250 127 N C -1.005 174.397 175.510 -0.180 0.000 1.115 127 N CA 0.748 53.718 53.050 -0.133 0.000 0.724 127 N CB -1.099 37.298 38.487 -0.151 0.000 1.090 127 N HN 0.618 nan 8.380 nan 0.000 0.558 128 F N 1.152 121.109 119.950 0.012 0.000 2.445 128 F HA 0.296 4.822 4.527 -0.001 0.000 0.359 128 F C -1.579 174.219 175.800 -0.004 0.000 1.101 128 F CA -1.913 56.084 58.000 -0.003 0.000 1.177 128 F CB 0.439 39.416 39.000 -0.039 0.000 1.110 128 F HN -0.159 nan 8.300 nan 0.000 0.522 129 P HA 0.041 nan 4.420 nan 0.000 0.266 129 P C 0.150 177.492 177.300 0.070 0.000 1.195 129 P CA 0.162 63.313 63.100 0.084 0.000 0.768 129 P CB 0.926 32.661 31.700 0.057 0.000 0.838 130 A N 3.827 126.675 122.820 0.047 0.000 1.978 130 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 130 A C 1.440 179.025 177.584 0.001 0.000 1.170 130 A CA 2.096 54.150 52.037 0.028 0.000 0.636 130 A CB -1.175 17.839 19.000 0.023 0.000 0.810 130 A HN 0.733 nan 8.150 nan 0.000 0.448 131 N N -0.450 118.247 118.700 -0.004 0.000 2.268 131 N HA 0.276 5.016 4.740 -0.000 0.000 0.204 131 N C 0.638 176.118 175.510 -0.051 0.000 1.124 131 N CA 0.520 53.554 53.050 -0.026 0.000 0.838 131 N CB -0.403 38.074 38.487 -0.018 0.000 0.994 131 N HN 0.291 nan 8.380 nan 0.000 0.489 132 G N 0.791 109.560 108.800 -0.052 0.000 2.562 132 G HA2 0.270 4.230 3.960 -0.000 0.000 0.275 132 G HA3 0.270 4.230 3.960 -0.000 0.000 0.275 132 G C -1.331 173.453 174.900 -0.194 0.000 1.196 132 G CA -1.329 43.701 45.100 -0.115 0.000 0.908 132 G HN 0.007 nan 8.290 nan 0.000 0.524 133 P HA -0.089 nan 4.420 nan 0.000 0.222 133 P C 1.769 178.883 177.300 -0.309 0.000 1.147 133 P CA 0.589 63.480 63.100 -0.347 0.000 0.790 133 P CB 0.234 31.631 31.700 -0.505 0.000 0.780 134 V N 0.024 119.738 119.914 -0.333 0.000 2.302 134 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 134 V C 2.628 178.574 176.094 -0.246 0.000 1.036 134 V CA 1.633 63.724 62.300 -0.349 0.000 1.020 134 V CB -1.022 30.406 31.823 -0.659 0.000 0.657 134 V HN 0.012 nan 8.190 nan 0.000 0.453 135 M N -0.528 118.967 119.600 -0.175 0.000 2.394 135 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 135 M C 1.833 178.073 176.300 -0.100 0.000 1.073 135 M CA 1.167 56.411 55.300 -0.093 0.000 1.111 135 M CB -0.908 31.676 32.600 -0.026 0.000 1.401 135 M HN 0.329 nan 8.290 nan 0.000 0.448 136 Q N 0.279 120.006 119.800 -0.121 0.000 2.319 136 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 136 Q C -0.070 175.852 176.000 -0.131 0.000 0.896 136 Q CA -0.006 55.731 55.803 -0.111 0.000 0.942 136 Q CB 0.259 28.936 28.738 -0.102 0.000 1.083 136 Q HN 0.463 nan 8.270 nan 0.000 0.510 137 R N 1.027 121.426 120.500 -0.167 0.000 3.205 137 R HA -0.139 4.201 4.340 -0.000 0.000 0.249 137 R C -0.041 176.162 176.300 -0.162 0.000 0.937 137 R CA 0.316 56.300 56.100 -0.193 0.000 0.641 137 R CB -0.874 29.303 30.300 -0.205 0.000 1.114 137 R HN -0.003 nan 8.270 nan 0.000 0.451 138 K N 0.149 120.450 120.400 -0.165 0.000 2.455 138 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 138 K C 0.713 177.227 176.600 -0.143 0.000 1.027 138 K CA 0.396 56.601 56.287 -0.138 0.000 1.113 138 K CB 0.984 33.403 32.500 -0.136 0.000 0.850 138 K HN 0.474 nan 8.250 nan 0.000 0.503 139 T N -2.836 111.620 114.554 -0.162 0.000 2.909 139 T HA 0.365 4.715 4.350 -0.000 0.000 0.286 139 T C 1.319 175.949 174.700 -0.117 0.000 1.002 139 T CA -0.685 61.321 62.100 -0.157 0.000 1.074 139 T CB 1.883 70.630 68.868 -0.202 0.000 0.984 139 T HN -0.197 nan 8.240 nan 0.000 0.495 140 V N 1.679 121.534 119.914 -0.098 0.000 2.806 140 V HA 0.338 4.458 4.120 -0.000 0.000 0.239 140 V C 0.615 176.702 176.094 -0.012 0.000 1.113 140 V CA 1.099 63.375 62.300 -0.039 0.000 1.137 140 V CB -0.560 31.244 31.823 -0.032 0.000 0.865 140 V HN 1.168 nan 8.190 nan 0.000 0.482 141 K N -2.034 118.339 120.400 -0.046 0.000 2.772 141 K HA 0.209 4.529 4.320 -0.000 0.000 0.292 141 K C -2.166 174.423 176.600 -0.018 0.000 1.049 141 K CA -0.869 55.426 56.287 0.014 0.000 0.846 141 K CB 0.518 33.085 32.500 0.113 0.000 1.514 141 K HN -0.004 nan 8.250 nan 0.000 0.373 142 W N 1.663 123.046 121.300 0.137 0.000 2.376 142 W HA 0.301 4.960 4.660 -0.001 0.000 0.322 142 W C 0.429 177.011 176.519 0.105 0.000 1.160 142 W CA -0.243 57.173 57.345 0.119 0.000 1.218 142 W CB 1.092 30.605 29.460 0.089 0.000 1.205 142 W HN 0.345 nan 8.180 nan 0.000 0.559 143 E N 1.078 121.500 120.200 0.370 0.000 2.369 143 E HA 0.195 4.545 4.350 -0.000 0.000 0.255 143 E C 0.116 176.826 176.600 0.184 0.000 1.172 143 E CA -0.101 56.442 56.400 0.238 0.000 0.932 143 E CB 0.844 30.652 29.700 0.182 0.000 1.040 143 E HN 0.289 nan 8.360 nan 0.000 0.454 144 S N 0.192 115.968 115.700 0.126 0.000 2.606 144 S HA 0.285 4.755 4.470 -0.000 0.000 0.257 144 S C 0.332 174.960 174.600 0.047 0.000 1.327 144 S CA -0.303 57.951 58.200 0.090 0.000 0.984 144 S CB 0.549 63.795 63.200 0.076 0.000 0.941 144 S HN 0.585 nan 8.310 nan 0.000 0.576 145 S N -0.344 115.379 115.700 0.037 0.000 2.643 145 S HA 0.688 5.158 4.470 -0.000 0.000 0.270 145 S C -1.386 173.252 174.600 0.062 0.000 1.166 145 S CA -0.871 57.334 58.200 0.007 0.000 0.815 145 S CB 1.636 64.777 63.200 -0.098 0.000 1.139 145 S HN 0.482 nan 8.310 nan 0.000 0.472 146 T N 1.328 115.916 114.554 0.056 0.000 2.906 146 T HA 0.450 4.800 4.350 -0.000 0.000 0.302 146 T C -1.070 173.692 174.700 0.103 0.000 1.002 146 T CA -0.422 61.739 62.100 0.102 0.000 0.988 146 T CB 1.199 70.128 68.868 0.102 0.000 0.972 146 T HN 0.702 nan 8.240 nan 0.000 0.447 147 E N 2.655 122.926 120.200 0.119 0.000 2.259 147 E HA 0.323 4.672 4.350 -0.000 0.000 0.281 147 E C -0.709 175.888 176.600 -0.005 0.000 1.027 147 E CA -0.807 55.632 56.400 0.065 0.000 0.838 147 E CB 0.541 30.319 29.700 0.131 0.000 1.066 147 E HN 0.137 nan 8.360 nan 0.000 0.401 148 K N 4.206 124.589 120.400 -0.028 0.000 2.262 148 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 148 K C -0.516 175.883 176.600 -0.335 0.000 1.066 148 K CA -0.157 55.998 56.287 -0.221 0.000 0.901 148 K CB 0.892 33.373 32.500 -0.031 0.000 1.089 148 K HN 0.465 nan 8.250 nan 0.000 0.476 149 M N 4.680 123.837 119.600 -0.738 0.000 2.180 149 M HA 0.342 4.822 4.480 -0.000 0.000 0.350 149 M C -0.884 175.023 176.300 -0.656 0.000 1.125 149 M CA -0.853 54.033 55.300 -0.690 0.000 1.031 149 M CB 0.536 32.494 32.600 -1.070 0.000 1.623 149 M HN 0.571 nan 8.290 nan 0.000 0.451 150 Y N 0.040 120.066 120.300 -0.458 0.000 2.519 150 Y HA 0.719 5.269 4.550 -0.000 0.000 0.336 150 Y C -1.073 174.746 175.900 -0.134 0.000 1.089 150 Y CA -1.519 56.432 58.100 -0.248 0.000 1.025 150 Y CB 0.351 38.775 38.460 -0.059 0.000 1.318 150 Y HN 0.299 nan 8.280 nan 0.000 0.452 151 V N 3.674 123.576 119.914 -0.020 0.000 2.686 151 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 151 V C -0.231 175.863 176.094 0.001 0.000 1.055 151 V CA -0.093 62.154 62.300 -0.089 0.000 1.050 151 V CB 1.103 32.903 31.823 -0.039 0.000 0.984 151 V HN 0.772 nan 8.190 nan 0.000 0.482 152 R N 3.151 123.613 120.500 -0.063 0.000 2.510 152 R HA 0.357 4.697 4.340 -0.000 0.000 0.287 152 R C -0.739 175.550 176.300 -0.018 0.000 1.084 152 R CA -0.406 55.695 56.100 0.002 0.000 0.934 152 R CB 0.614 30.916 30.300 0.002 0.000 1.201 152 R HN 0.729 nan 8.270 nan 0.000 0.431 153 D N 3.935 124.338 120.400 0.006 0.000 2.686 153 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 153 D C 0.691 176.990 176.300 -0.002 0.000 1.160 153 D CA 2.183 56.185 54.000 0.003 0.000 0.645 153 D CB -1.040 39.761 40.800 0.002 0.000 1.039 153 D HN 1.100 nan 8.370 nan 0.000 0.423 154 G N -2.377 106.421 108.800 -0.003 0.000 2.179 154 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 154 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 154 G C 0.484 175.392 174.900 0.013 0.000 0.977 154 G CA 1.154 46.258 45.100 0.008 0.000 0.641 154 G HN 1.259 nan 8.290 nan 0.000 0.533 155 V N -2.678 117.216 119.914 -0.033 0.000 3.158 155 V HA 0.935 5.054 4.120 -0.000 0.000 0.315 155 V C 0.011 175.955 176.094 -0.250 0.000 1.148 155 V CA -1.386 60.874 62.300 -0.067 0.000 1.042 155 V CB 2.024 33.839 31.823 -0.014 0.000 1.101 155 V HN 0.796 nan 8.190 nan 0.000 0.448 156 L N 1.523 122.482 121.223 -0.440 0.000 2.307 156 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 156 L C -0.158 176.557 176.870 -0.258 0.000 1.023 156 L CA -0.096 54.434 54.840 -0.517 0.000 0.810 156 L CB 1.154 42.604 42.059 -1.016 0.000 1.231 156 L HN 0.815 nan 8.230 nan 0.000 0.423 157 K N 3.155 123.286 120.400 -0.448 0.000 2.203 157 K HA 0.825 5.145 4.320 -0.000 0.000 0.251 157 K C -0.620 175.734 176.600 -0.410 0.000 0.944 157 K CA -0.862 55.123 56.287 -0.504 0.000 0.829 157 K CB 1.973 33.931 32.500 -0.903 0.000 1.125 157 K HN 0.808 nan 8.250 nan 0.000 0.430 158 G N 1.928 110.650 108.800 -0.131 0.000 2.723 158 G HA2 0.329 4.289 3.960 -0.000 0.000 0.295 158 G HA3 0.329 4.289 3.960 -0.000 0.000 0.295 158 G C -1.443 173.474 174.900 0.028 0.000 1.464 158 G CA -0.449 44.669 45.100 0.030 0.000 1.012 158 G HN 0.414 nan 8.290 nan 0.000 0.522 159 D N 0.597 121.051 120.400 0.090 0.000 2.362 159 D HA 0.592 5.232 4.640 -0.000 0.000 0.247 159 D C -0.750 175.580 176.300 0.050 0.000 1.050 159 D CA -0.332 53.727 54.000 0.099 0.000 0.839 159 D CB 2.743 43.648 40.800 0.174 0.000 1.283 159 D HN 0.338 nan 8.370 nan 0.000 0.477 160 V N 2.128 122.047 119.914 0.009 0.000 2.851 160 V HA 0.349 4.469 4.120 -0.000 0.000 0.307 160 V C -1.285 174.717 176.094 -0.153 0.000 1.129 160 V CA -0.785 61.463 62.300 -0.087 0.000 0.932 160 V CB 1.997 33.702 31.823 -0.198 0.000 1.024 160 V HN 0.471 nan 8.190 nan 0.000 0.426 161 N N 7.254 125.884 118.700 -0.116 0.000 2.401 161 N HA 0.451 5.191 4.740 -0.000 0.000 0.255 161 N C -0.442 174.963 175.510 -0.176 0.000 1.110 161 N CA -0.344 52.641 53.050 -0.108 0.000 0.949 161 N CB 0.611 39.070 38.487 -0.048 0.000 1.110 161 N HN 0.539 nan 8.380 nan 0.000 0.490 162 M N 1.764 121.223 119.600 -0.236 0.000 2.598 162 M HA 0.668 5.147 4.480 -0.000 0.000 0.317 162 M C -0.411 175.961 176.300 0.119 0.000 1.201 162 M CA -0.842 54.337 55.300 -0.202 0.000 0.971 162 M CB 1.670 33.847 32.600 -0.705 0.000 1.657 162 M HN 0.446 nan 8.290 nan 0.000 0.470 163 A N 2.445 125.462 122.820 0.328 0.000 2.488 163 A HA 0.747 5.067 4.320 -0.000 0.000 0.295 163 A C -1.538 176.253 177.584 0.346 0.000 1.045 163 A CA -0.652 51.571 52.037 0.311 0.000 0.703 163 A CB 1.305 20.410 19.000 0.175 0.000 1.271 163 A HN 0.794 nan 8.150 nan 0.000 0.400 164 L N 2.576 123.880 121.223 0.136 0.000 2.282 164 L HA 0.433 4.772 4.340 -0.000 0.000 0.288 164 L C -0.221 176.667 176.870 0.030 0.000 1.033 164 L CA -0.852 53.925 54.840 -0.104 0.000 0.807 164 L CB 1.482 43.362 42.059 -0.299 0.000 1.209 164 L HN 0.754 nan 8.230 nan 0.000 0.423 165 L N 5.009 126.206 121.223 -0.043 0.000 2.380 165 L HA 0.339 4.678 4.340 -0.000 0.000 0.273 165 L C -0.523 176.230 176.870 -0.195 0.000 1.138 165 L CA 0.484 55.156 54.840 -0.279 0.000 0.832 165 L CB 0.502 42.467 42.059 -0.158 0.000 1.124 165 L HN 0.396 nan 8.230 nan 0.000 0.454 166 L N 4.982 126.072 121.223 -0.221 0.000 2.344 166 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 166 L C 1.268 178.069 176.870 -0.116 0.000 1.035 166 L CA -0.615 54.141 54.840 -0.141 0.000 0.807 166 L CB 1.392 43.381 42.059 -0.118 0.000 1.237 166 L HN 0.720 nan 8.230 nan 0.000 0.442 167 Q N 1.717 121.462 119.800 -0.091 0.000 2.096 167 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 167 Q C 1.719 177.685 176.000 -0.056 0.000 0.982 167 Q CA 1.654 57.418 55.803 -0.064 0.000 0.850 167 Q CB -0.152 28.552 28.738 -0.056 0.000 0.901 167 Q HN 0.982 nan 8.270 nan 0.000 0.422 168 G N 0.005 108.768 108.800 -0.060 0.000 2.956 168 G HA2 0.329 4.289 3.960 -0.000 0.000 0.207 168 G HA3 0.329 4.289 3.960 -0.000 0.000 0.207 168 G C 0.379 175.252 174.900 -0.044 0.000 1.162 168 G CA 0.282 45.354 45.100 -0.046 0.000 0.796 168 G HN 0.495 nan 8.290 nan 0.000 0.527 169 G N -1.810 106.952 108.800 -0.064 0.000 2.690 169 G HA2 0.501 4.461 3.960 -0.000 0.000 0.686 169 G HA3 0.501 4.461 3.960 -0.000 0.000 0.686 169 G C 0.381 175.233 174.900 -0.080 0.000 1.277 169 G CA -0.045 45.015 45.100 -0.068 0.000 0.799 169 G HN 2.204 nan 8.290 nan 0.000 0.613 170 G N -0.165 108.578 108.800 -0.096 0.000 2.712 170 G HA2 0.400 4.360 3.960 -0.000 0.000 0.683 170 G HA3 0.400 4.360 3.960 -0.000 0.000 0.683 170 G C -0.576 174.201 174.900 -0.205 0.000 1.320 170 G CA 0.573 45.652 45.100 -0.034 0.000 0.847 170 G HN 2.041 nan 8.290 nan 0.000 0.553 171 H N -1.486 117.630 119.070 0.078 0.000 2.731 171 H HA 0.676 5.232 4.556 -0.000 0.000 0.368 171 H C -0.928 174.516 175.328 0.192 0.000 1.168 171 H CA -0.424 55.691 56.048 0.111 0.000 1.181 171 H CB 1.861 31.679 29.762 0.094 0.000 1.743 171 H HN 0.739 nan 8.280 nan 0.000 0.547 172 Y N 1.953 122.351 120.300 0.162 0.000 2.376 172 Y HA 0.378 4.927 4.550 -0.001 0.000 0.326 172 Y C -0.856 175.178 175.900 0.223 0.000 0.970 172 Y CA -1.041 57.153 58.100 0.156 0.000 1.248 172 Y CB 0.488 39.005 38.460 0.095 0.000 1.117 172 Y HN 0.489 nan 8.280 nan 0.000 0.476 173 R N 3.999 124.535 120.500 0.060 0.000 2.490 173 R HA 0.479 4.819 4.340 -0.000 0.000 0.278 173 R C -1.006 175.210 176.300 -0.139 0.000 1.069 173 R CA -0.248 55.849 56.100 -0.004 0.000 1.080 173 R CB 1.191 31.512 30.300 0.035 0.000 1.030 173 R HN 0.772 nan 8.270 nan 0.000 0.491 174 C N 2.248 121.497 119.300 -0.085 0.000 2.608 174 C HA 0.344 4.804 4.460 -0.000 0.000 0.325 174 C C -1.433 173.520 174.990 -0.062 0.000 1.147 174 C CA -0.705 58.184 59.018 -0.214 0.000 1.359 174 C CB 1.417 28.933 27.740 -0.372 0.000 1.912 174 C HN 0.691 nan 8.230 nan 0.000 0.466 175 D N 4.224 124.602 120.400 -0.037 0.000 2.280 175 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 175 D C -0.661 175.736 176.300 0.162 0.000 1.082 175 D CA 0.074 54.094 54.000 0.035 0.000 0.834 175 D CB 0.857 41.656 40.800 -0.001 0.000 1.100 175 D HN 0.335 nan 8.370 nan 0.000 0.486 176 F N 1.659 121.501 119.950 -0.180 0.000 2.404 176 F HA 0.423 4.951 4.527 0.001 0.000 0.339 176 F C 0.942 176.653 175.800 -0.147 0.000 1.105 176 F CA -0.632 57.249 58.000 -0.199 0.000 1.087 176 F CB 1.041 39.889 39.000 -0.254 0.000 1.143 176 F HN -0.038 nan 8.300 nan 0.000 0.491 177 R N 1.807 122.288 120.500 -0.031 0.000 2.468 177 R HA 0.461 4.801 4.340 -0.000 0.000 0.302 177 R C -1.089 175.121 176.300 -0.150 0.000 1.041 177 R CA -0.453 55.614 56.100 -0.055 0.000 0.899 177 R CB 1.822 32.095 30.300 -0.045 0.000 1.167 177 R HN 0.579 nan 8.270 nan 0.000 0.483 178 T N 1.171 115.605 114.554 -0.200 0.000 2.856 178 T HA 0.417 4.766 4.350 -0.000 0.000 0.283 178 T C -0.213 174.230 174.700 -0.428 0.000 1.008 178 T CA -0.458 61.413 62.100 -0.382 0.000 0.997 178 T CB 2.010 70.496 68.868 -0.637 0.000 0.992 178 T HN 0.251 nan 8.240 nan 0.000 0.454 179 T N 2.938 117.256 114.554 -0.393 0.000 2.809 179 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 179 T C -1.219 173.350 174.700 -0.219 0.000 0.992 179 T CA -0.491 61.452 62.100 -0.262 0.000 0.957 179 T CB 0.307 69.106 68.868 -0.115 0.000 0.942 179 T HN 0.403 nan 8.240 nan 0.000 0.439 180 Y N 2.115 122.475 120.300 0.101 0.000 2.341 180 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 180 Y C 0.675 176.725 175.900 0.250 0.000 1.014 180 Y CA -0.960 57.320 58.100 0.301 0.000 1.111 180 Y CB 1.269 39.903 38.460 0.290 0.000 1.194 180 Y HN 0.336 nan 8.280 nan 0.000 0.462 181 K N 2.641 123.347 120.400 0.510 0.000 2.559 181 K HA 0.679 4.999 4.320 -0.000 0.000 0.249 181 K C -0.693 176.098 176.600 0.319 0.000 0.958 181 K CA -0.713 55.785 56.287 0.352 0.000 0.901 181 K CB 1.734 34.347 32.500 0.188 0.000 1.124 181 K HN 0.750 nan 8.250 nan 0.000 0.437 182 A N 2.504 125.447 122.820 0.205 0.000 2.445 182 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 182 A C 0.512 178.075 177.584 -0.035 0.000 1.075 182 A CA -0.034 51.955 52.037 -0.079 0.000 0.777 182 A CB 0.266 18.971 19.000 -0.491 0.000 1.013 182 A HN 0.798 nan 8.150 nan 0.000 0.493 183 K N 0.354 120.714 120.400 -0.067 0.000 2.487 183 K HA 0.020 4.339 4.320 -0.000 0.000 0.192 183 K C 0.336 176.896 176.600 -0.066 0.000 1.027 183 K CA 0.910 57.165 56.287 -0.053 0.000 1.054 183 K CB -0.107 32.358 32.500 -0.059 0.000 0.824 183 K HN 0.772 nan 8.250 nan 0.000 0.510 184 K N -1.521 118.819 120.400 -0.100 0.000 2.522 184 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 184 K C -0.799 175.735 176.600 -0.110 0.000 1.006 184 K CA -0.964 55.270 56.287 -0.089 0.000 0.890 184 K CB 1.465 33.912 32.500 -0.088 0.000 1.475 184 K HN -0.314 nan 8.250 nan 0.000 0.441 185 V N 1.903 121.767 119.914 -0.082 0.000 2.529 185 V HA 0.223 4.343 4.120 -0.000 0.000 0.292 185 V C 0.197 176.222 176.094 -0.116 0.000 1.028 185 V CA -0.177 62.075 62.300 -0.079 0.000 1.074 185 V CB 0.484 32.279 31.823 -0.048 0.000 0.958 185 V HN 0.589 nan 8.190 nan 0.000 0.481 186 V N 2.368 122.195 119.914 -0.145 0.000 3.130 186 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 186 V C -0.429 175.601 176.094 -0.106 0.000 1.158 186 V CA -1.117 61.074 62.300 -0.182 0.000 1.029 186 V CB 1.798 33.395 31.823 -0.377 0.000 1.057 186 V HN 0.791 nan 8.190 nan 0.000 0.436 187 Q N 1.141 120.886 119.800 -0.093 0.000 2.337 187 Q HA 0.456 4.795 4.340 -0.000 0.000 0.270 187 Q C -1.082 174.915 176.000 -0.005 0.000 1.002 187 Q CA -0.269 55.507 55.803 -0.045 0.000 0.888 187 Q CB 0.905 29.613 28.738 -0.050 0.000 1.222 187 Q HN 0.758 nan 8.270 nan 0.000 0.400 188 L N 6.718 127.954 121.223 0.022 0.000 2.312 188 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 188 L C -1.874 175.002 176.870 0.010 0.000 1.070 188 L CA -2.044 52.822 54.840 0.045 0.000 0.805 188 L CB 1.048 43.125 42.059 0.029 0.000 1.174 188 L HN 0.652 nan 8.230 nan 0.000 0.434 189 P HA 0.240 nan 4.420 nan 0.000 0.282 189 P C -1.220 176.117 177.300 0.061 0.000 1.259 189 P CA -0.628 62.476 63.100 0.006 0.000 0.826 189 P CB 1.376 33.070 31.700 -0.010 0.000 1.064 190 D N -0.176 120.271 120.400 0.079 0.000 2.411 190 D HA 0.095 4.735 4.640 -0.000 0.000 0.251 190 D C -0.096 176.328 176.300 0.206 0.000 1.201 190 D CA -0.014 54.059 54.000 0.123 0.000 0.996 190 D CB -0.009 40.854 40.800 0.105 0.000 1.101 190 D HN 0.334 nan 8.370 nan 0.000 0.504 191 Y N 1.814 122.140 120.300 0.044 0.000 2.805 191 Y HA -0.013 4.537 4.550 -0.000 0.000 0.331 191 Y C 0.812 176.649 175.900 -0.105 0.000 1.241 191 Y CA 0.945 59.012 58.100 -0.055 0.000 1.546 191 Y CB -0.029 38.372 38.460 -0.099 0.000 1.248 191 Y HN 0.351 nan 8.280 nan 0.000 0.559 192 H N 3.296 121.975 119.070 -0.652 0.000 2.984 192 H HA 0.488 5.043 4.556 -0.000 0.000 0.277 192 H C -1.955 172.699 175.328 -1.123 0.000 1.502 192 H CA -1.255 54.393 56.048 -0.667 0.000 1.195 192 H CB 0.784 30.412 29.762 -0.224 0.000 1.866 192 H HN 0.473 nan 8.280 nan 0.000 0.594 193 F N -0.657 119.098 119.950 -0.325 0.000 2.603 193 F HA 0.594 5.121 4.527 -0.000 0.000 0.317 193 F C -0.475 175.032 175.800 -0.488 0.000 1.066 193 F CA -1.061 56.638 58.000 -0.502 0.000 0.941 193 F CB 2.432 41.036 39.000 -0.661 0.000 1.291 193 F HN 0.288 nan 8.300 nan 0.000 0.472 194 V N 1.635 121.436 119.914 -0.189 0.000 2.488 194 V HA 0.302 4.422 4.120 -0.000 0.000 0.293 194 V C -1.120 174.834 176.094 -0.233 0.000 1.027 194 V CA -0.840 61.299 62.300 -0.269 0.000 0.862 194 V CB 1.534 33.158 31.823 -0.331 0.000 1.008 194 V HN 0.608 nan 8.190 nan 0.000 0.428 195 D N 3.404 123.707 120.400 -0.161 0.000 2.302 195 D HA 0.427 5.066 4.640 -0.000 0.000 0.248 195 D C -0.214 175.915 176.300 -0.286 0.000 1.094 195 D CA 0.139 54.084 54.000 -0.093 0.000 0.897 195 D CB 0.761 41.547 40.800 -0.023 0.000 1.200 195 D HN 0.518 nan 8.370 nan 0.000 0.429 196 H N 0.796 119.817 119.070 -0.083 0.000 2.821 196 H HA 0.571 5.127 4.556 -0.000 0.000 0.373 196 H C -0.737 174.557 175.328 -0.055 0.000 1.165 196 H CA -0.778 55.215 56.048 -0.093 0.000 1.154 196 H CB 2.686 32.385 29.762 -0.105 0.000 1.765 196 H HN 0.206 nan 8.280 nan 0.000 0.549 197 L N 3.562 124.851 121.223 0.110 0.000 2.528 197 L HA 0.427 4.766 4.340 -0.000 0.000 0.267 197 L C -1.655 175.291 176.870 0.127 0.000 0.961 197 L CA -0.332 54.582 54.840 0.125 0.000 0.866 197 L CB 1.613 43.760 42.059 0.147 0.000 1.248 197 L HN 0.497 nan 8.230 nan 0.000 0.404 198 M N 5.083 124.774 119.600 0.153 0.000 2.446 198 M HA 0.549 5.029 4.480 -0.000 0.000 0.294 198 M C -1.867 174.581 176.300 0.247 0.000 1.158 198 M CA -0.065 55.331 55.300 0.161 0.000 0.899 198 M CB 2.427 35.093 32.600 0.110 0.000 1.687 198 M HN 0.833 nan 8.290 nan 0.000 0.455 199 E N 3.592 123.957 120.200 0.274 0.000 2.407 199 E HA 0.466 4.816 4.350 -0.000 0.000 0.279 199 E C -1.605 175.153 176.600 0.264 0.000 1.012 199 E CA -0.886 55.682 56.400 0.280 0.000 0.800 199 E CB 1.864 31.716 29.700 0.253 0.000 1.276 199 E HN 0.707 nan 8.360 nan 0.000 0.452 200 I N 2.522 123.239 120.570 0.245 0.000 2.322 200 I HA 0.076 4.245 4.170 -0.000 0.000 0.292 200 I C 1.231 177.443 176.117 0.160 0.000 1.060 200 I CA -0.163 61.264 61.300 0.211 0.000 1.309 200 I CB 1.145 39.288 38.000 0.238 0.000 1.415 200 I HN 0.767 nan 8.210 nan 0.000 0.492 201 T N 0.604 115.227 114.554 0.115 0.000 3.081 201 T HA 0.080 4.430 4.350 -0.000 0.000 0.255 201 T C 0.603 175.298 174.700 -0.008 0.000 1.113 201 T CA -0.119 62.012 62.100 0.051 0.000 1.082 201 T CB 0.235 69.120 68.868 0.028 0.000 0.939 201 T HN 0.492 nan 8.240 nan 0.000 0.506 202 S N 0.499 116.190 115.700 -0.015 0.000 2.586 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.277 202 S C -2.006 172.522 174.600 -0.119 0.000 1.131 202 S CA -0.819 57.310 58.200 -0.119 0.000 0.848 202 S CB 1.171 64.301 63.200 -0.117 0.000 1.091 202 S HN 0.941 nan 8.310 nan 0.000 0.453 203 H N 0.121 119.033 119.070 -0.264 0.000 3.043 203 H HA 0.590 5.146 4.556 -0.000 0.000 0.317 203 H C -1.481 173.597 175.328 -0.416 0.000 1.321 203 H CA -0.775 55.023 56.048 -0.417 0.000 1.243 203 H CB 0.114 29.461 29.762 -0.691 0.000 1.924 203 H HN 0.517 nan 8.280 nan 0.000 0.527 204 D N 0.787 121.041 120.400 -0.244 0.000 2.451 204 D HA 0.133 4.773 4.640 -0.000 0.000 0.259 204 D C 1.235 177.450 176.300 -0.141 0.000 1.201 204 D CA -0.798 53.080 54.000 -0.202 0.000 1.028 204 D CB 1.124 41.841 40.800 -0.138 0.000 1.095 204 D HN 0.727 nan 8.370 nan 0.000 0.539 205 K N -0.714 119.624 120.400 -0.103 0.000 2.052 205 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 205 K C 0.471 177.075 176.600 0.007 0.000 1.053 205 K CA 1.943 58.204 56.287 -0.043 0.000 0.934 205 K CB -0.094 32.388 32.500 -0.029 0.000 0.717 205 K HN 0.403 nan 8.250 nan 0.000 0.450 206 D N -1.031 119.377 120.400 0.013 0.000 2.342 206 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 206 D C -0.524 175.886 176.300 0.183 0.000 1.101 206 D CA 0.076 54.132 54.000 0.093 0.000 0.837 206 D CB 0.249 41.066 40.800 0.027 0.000 0.938 206 D HN 0.252 nan 8.370 nan 0.000 0.508 207 Y N 0.135 120.359 120.300 -0.126 0.000 3.689 207 Y HA -0.255 4.294 4.550 -0.001 0.000 0.221 207 Y C 1.270 177.032 175.900 -0.229 0.000 1.247 207 Y CA -0.066 57.873 58.100 -0.269 0.000 1.671 207 Y CB -2.633 35.605 38.460 -0.370 0.000 1.521 207 Y HN 0.116 nan 8.280 nan 0.000 0.632 208 N N 0.253 118.932 118.700 -0.036 0.000 2.416 208 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 208 N C 0.291 175.771 175.510 -0.050 0.000 1.036 208 N CA 0.904 53.950 53.050 -0.005 0.000 0.901 208 N CB 0.260 38.749 38.487 0.002 0.000 0.976 208 N HN 0.229 nan 8.380 nan 0.000 0.444 209 K N 1.048 121.375 120.400 -0.122 0.000 2.463 209 K HA 0.464 4.784 4.320 -0.000 0.000 0.255 209 K C -1.022 175.443 176.600 -0.224 0.000 0.942 209 K CA -0.502 55.703 56.287 -0.138 0.000 0.814 209 K CB 2.840 35.276 32.500 -0.107 0.000 1.122 209 K HN -0.312 nan 8.250 nan 0.000 0.425 210 V N 2.865 122.632 119.914 -0.246 0.000 2.808 210 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 210 V C -0.674 175.334 176.094 -0.142 0.000 1.099 210 V CA -1.034 61.099 62.300 -0.277 0.000 0.920 210 V CB 2.483 33.926 31.823 -0.634 0.000 1.014 210 V HN 0.560 nan 8.190 nan 0.000 0.425 211 K N 4.622 124.978 120.400 -0.073 0.000 2.221 211 K HA 0.803 5.123 4.320 -0.000 0.000 0.258 211 K C -1.349 175.281 176.600 0.051 0.000 0.944 211 K CA -0.569 55.708 56.287 -0.018 0.000 0.823 211 K CB 2.215 34.702 32.500 -0.021 0.000 1.113 211 K HN 0.458 nan 8.250 nan 0.000 0.431 212 L N 2.328 123.601 121.223 0.083 0.000 2.323 212 L HA 0.580 4.919 4.340 -0.000 0.000 0.265 212 L C -1.128 175.861 176.870 0.198 0.000 1.012 212 L CA -1.296 53.637 54.840 0.156 0.000 0.820 212 L CB 1.301 43.462 42.059 0.171 0.000 1.334 212 L HN 0.590 nan 8.230 nan 0.000 0.427 213 Y N 1.112 121.459 120.300 0.078 0.000 2.470 213 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 213 Y C -1.203 174.753 175.900 0.093 0.000 1.021 213 Y CA -0.607 57.528 58.100 0.059 0.000 1.025 213 Y CB 1.902 40.392 38.460 0.051 0.000 1.266 213 Y HN 0.621 nan 8.280 nan 0.000 0.448 214 E N 4.724 124.532 120.200 -0.654 0.000 2.314 214 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 214 E C -2.119 174.140 176.600 -0.568 0.000 0.884 214 E CA -0.802 55.334 56.400 -0.439 0.000 0.753 214 E CB 1.725 31.352 29.700 -0.120 0.000 1.213 214 E HN 0.921 nan 8.360 nan 0.000 0.432 215 H N 1.969 120.808 119.070 -0.385 0.000 2.609 215 H HA 0.738 5.293 4.556 -0.000 0.000 0.344 215 H C -1.843 173.433 175.328 -0.087 0.000 1.040 215 H CA -0.649 55.273 56.048 -0.210 0.000 1.216 215 H CB 1.628 31.347 29.762 -0.071 0.000 1.529 215 H HN 0.535 nan 8.280 nan 0.000 0.519 216 A N 5.120 127.891 122.820 -0.081 0.000 2.486 216 A HA 0.509 4.829 4.320 -0.000 0.000 0.300 216 A C -1.496 175.946 177.584 -0.236 0.000 1.048 216 A CA -0.851 51.025 52.037 -0.269 0.000 0.696 216 A CB 2.021 20.860 19.000 -0.269 0.000 1.278 216 A HN 0.689 nan 8.150 nan 0.000 0.405 217 K N 1.550 121.774 120.400 -0.294 0.000 2.501 217 K HA 0.705 5.024 4.320 -0.000 0.000 0.252 217 K C -0.674 175.805 176.600 -0.201 0.000 0.934 217 K CA -0.425 55.748 56.287 -0.190 0.000 0.797 217 K CB 2.069 34.489 32.500 -0.132 0.000 1.270 217 K HN 1.116 nan 8.250 nan 0.000 0.431 218 A N 2.687 125.315 122.820 -0.319 0.000 2.293 218 A HA 0.661 4.980 4.320 -0.000 0.000 0.302 218 A C -0.922 176.609 177.584 -0.087 0.000 1.119 218 A CA -0.104 51.694 52.037 -0.398 0.000 0.823 218 A CB 0.137 18.473 19.000 -1.108 0.000 1.097 218 A HN 1.006 nan 8.150 nan 0.000 0.491 219 H N -2.421 116.647 119.070 -0.004 0.000 2.948 219 H HA 0.577 5.133 4.556 -0.000 0.000 0.315 219 H C -0.172 175.321 175.328 0.274 0.000 1.360 219 H CA -0.116 55.980 56.048 0.081 0.000 1.125 219 H CB 0.768 30.550 29.762 0.033 0.000 1.844 219 H HN 0.445 nan 8.280 nan 0.000 0.529 220 S N -0.221 115.727 115.700 0.412 0.000 2.575 220 S HA 0.553 5.023 4.470 -0.000 0.000 0.237 220 S C 1.023 175.934 174.600 0.518 0.000 0.975 220 S CA 0.066 58.535 58.200 0.447 0.000 0.960 220 S CB -0.700 62.659 63.200 0.265 0.000 0.822 220 S HN 1.590 nan 8.310 nan 0.000 0.472 221 G N 1.225 110.341 108.800 0.526 0.000 2.728 221 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.294 221 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.294 221 G C -0.660 174.250 174.900 0.017 0.000 1.342 221 G CA -0.520 44.604 45.100 0.040 0.000 0.866 221 G HN 0.777 nan 8.290 nan 0.000 0.534 222 L N 1.521 122.701 121.223 -0.072 0.000 2.485 222 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 222 L C -1.101 175.766 176.870 -0.005 0.000 1.207 222 L CA -0.527 54.279 54.840 -0.055 0.000 0.855 222 L CB -0.125 41.894 42.059 -0.067 0.000 1.114 222 L HN 0.599 nan 8.230 nan 0.000 0.485 223 P HA 0.186 nan 4.420 nan 0.000 0.272 223 P C 0.089 177.394 177.300 0.008 0.000 1.230 223 P CA -0.371 62.736 63.100 0.011 0.000 0.788 223 P CB 0.522 32.223 31.700 0.002 0.000 0.949 224 R N 1.253 121.762 120.500 0.016 0.000 2.075 224 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 224 R C 0.323 176.626 176.300 0.004 0.000 1.126 224 R CA 0.993 57.100 56.100 0.012 0.000 0.963 224 R CB -0.305 30.004 30.300 0.015 0.000 0.858 224 R HN 0.389 nan 8.270 nan 0.000 0.435 225 L N 1.210 122.436 121.223 0.004 0.000 2.334 225 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 225 L C 0.073 176.941 176.870 -0.003 0.000 1.075 225 L CA -0.921 53.919 54.840 0.001 0.000 0.804 225 L CB 1.527 43.587 42.059 0.002 0.000 1.174 225 L HN 0.150 nan 8.230 nan 0.000 0.438 226 A N 3.200 126.017 122.820 -0.005 0.000 2.371 226 A HA 0.393 4.713 4.320 -0.000 0.000 0.257 226 A C 0.219 177.799 177.584 -0.007 0.000 1.089 226 A CA -0.065 51.967 52.037 -0.008 0.000 0.794 226 A CB 0.540 19.535 19.000 -0.008 0.000 1.029 226 A HN 0.855 nan 8.150 nan 0.000 0.488 227 K N 0.000 120.394 120.400 -0.009 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 227 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543