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 2ck0_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPRGSLKL ScAASGFTFN TDAMNWVRQA PGKGLEWVAR DATA SEQUENCE IGFNFATYYA DSVRDRFTIS RDDSQSMLYL QMNNLKTEDT GIYYcVRGRD DATA SEQUENCE GEAMDYWGQG TTLTVSSAKT TPPSVYPLAP XXXXXXXXMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS PRPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.956 176.000 -0.074 0.000 1.003 1 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 1 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 2 V N 1.772 121.575 119.914 -0.184 0.000 2.599 2 V HA 0.191 4.311 4.120 0.001 0.000 0.300 2 V C -0.273 175.741 176.094 -0.134 0.000 1.034 2 V CA 0.543 62.724 62.300 -0.198 0.000 1.115 2 V CB 0.794 32.180 31.823 -0.729 0.000 0.934 2 V HN 0.764 nan 8.190 nan 0.000 0.485 3 Q N 4.513 124.311 119.800 -0.003 0.000 2.269 3 Q HA 0.553 4.893 4.340 0.001 0.000 0.263 3 Q C -1.474 174.552 176.000 0.045 0.000 0.983 3 Q CA -0.178 55.627 55.803 0.004 0.000 0.777 3 Q CB 1.636 30.370 28.738 -0.006 0.000 1.273 3 Q HN 0.738 nan 8.270 nan 0.000 0.440 4 L N 3.298 124.552 121.223 0.051 0.000 2.316 4 L HA 0.544 4.884 4.340 0.001 0.000 0.280 4 L C -0.512 176.382 176.870 0.040 0.000 1.006 4 L CA -0.674 54.196 54.840 0.051 0.000 0.836 4 L CB 1.706 43.806 42.059 0.068 0.000 1.221 4 L HN 0.486 nan 8.230 nan 0.000 0.418 5 Q N 5.394 125.202 119.800 0.013 0.000 2.381 5 Q HA 0.231 4.572 4.340 0.001 0.000 0.263 5 Q C -1.010 175.012 176.000 0.037 0.000 1.030 5 Q CA -0.525 55.294 55.803 0.028 0.000 0.772 5 Q CB 1.606 30.351 28.738 0.010 0.000 1.232 5 Q HN 0.641 nan 8.270 nan 0.000 0.476 6 E N 2.238 122.489 120.200 0.085 0.000 2.277 6 E HA 0.552 4.903 4.350 0.001 0.000 0.274 6 E C -0.779 175.887 176.600 0.109 0.000 1.022 6 E CA -0.505 55.982 56.400 0.145 0.000 0.853 6 E CB 1.482 31.346 29.700 0.273 0.000 1.086 6 E HN 0.557 nan 8.360 nan 0.000 0.397 7 S N -0.579 115.184 115.700 0.105 0.000 2.607 7 S HA 0.696 5.166 4.470 0.001 0.000 0.273 7 S C 0.517 175.136 174.600 0.031 0.000 1.148 7 S CA -0.259 57.971 58.200 0.052 0.000 0.833 7 S CB 1.500 64.719 63.200 0.032 0.000 1.130 7 S HN 1.152 nan 8.310 nan 0.000 0.470 8 G N -0.295 108.500 108.800 -0.009 0.000 2.184 8 G HA2 0.055 4.016 3.960 0.001 0.000 0.206 8 G HA3 0.055 4.016 3.960 0.001 0.000 0.206 8 G C 0.664 175.512 174.900 -0.087 0.000 0.995 8 G CA 0.084 45.158 45.100 -0.044 0.000 0.651 8 G HN 1.494 nan 8.290 nan 0.000 0.511 9 G N -0.466 108.287 108.800 -0.078 0.000 2.651 9 G HA2 0.774 4.734 3.960 0.001 0.000 0.260 9 G HA3 0.774 4.734 3.960 0.001 0.000 0.260 9 G C 0.632 175.475 174.900 -0.094 0.000 1.216 9 G CA 0.881 45.919 45.100 -0.103 0.000 0.913 9 G HN 1.757 nan 8.290 nan 0.000 0.535 10 G N -1.717 107.026 108.800 -0.095 0.000 2.343 10 G HA2 0.453 4.413 3.960 0.001 0.000 0.289 10 G HA3 0.453 4.413 3.960 0.001 0.000 0.289 10 G C -1.714 173.141 174.900 -0.075 0.000 1.295 10 G CA -0.506 44.541 45.100 -0.088 0.000 0.869 10 G HN 1.189 nan 8.290 nan 0.000 0.522 11 L N 0.570 121.758 121.223 -0.059 0.000 2.290 11 L HA 0.785 5.125 4.340 0.001 0.000 0.284 11 L C -0.195 176.672 176.870 -0.005 0.000 1.078 11 L CA -0.432 54.395 54.840 -0.022 0.000 0.815 11 L CB 1.070 43.136 42.059 0.011 0.000 1.162 11 L HN 0.611 nan 8.230 nan 0.000 0.435 12 V N 4.621 124.539 119.914 0.006 0.000 2.971 12 V HA 0.419 4.540 4.120 0.001 0.000 0.309 12 V C -0.655 175.454 176.094 0.025 0.000 1.130 12 V CA -0.881 61.418 62.300 -0.003 0.000 0.964 12 V CB 1.993 33.790 31.823 -0.044 0.000 1.029 12 V HN 0.840 nan 8.190 nan 0.000 0.427 13 Q N 2.992 122.805 119.800 0.021 0.000 2.259 13 Q HA 0.548 4.888 4.340 0.001 0.000 0.246 13 Q C -2.695 173.317 176.000 0.021 0.000 0.920 13 Q CA -1.817 54.004 55.803 0.031 0.000 0.895 13 Q CB 0.705 29.459 28.738 0.025 0.000 1.220 13 Q HN 0.411 nan 8.270 nan 0.000 0.439 14 P HA -0.136 nan 4.420 nan 0.000 0.266 14 P C -0.354 176.955 177.300 0.016 0.000 1.186 14 P CA 0.194 63.310 63.100 0.027 0.000 0.767 14 P CB 0.379 32.096 31.700 0.029 0.000 0.820 15 R N -0.363 120.147 120.500 0.016 0.000 3.994 15 R HA -0.139 4.201 4.340 0.001 0.000 0.403 15 R C 0.820 177.117 176.300 -0.005 0.000 1.126 15 R CA 1.383 57.488 56.100 0.008 0.000 1.143 15 R CB -2.419 27.885 30.300 0.006 0.000 1.695 15 R HN 0.759 nan 8.270 nan 0.000 0.555 16 G N -0.459 108.334 108.800 -0.012 0.000 2.525 16 G HA2 0.526 4.486 3.960 0.001 0.000 0.287 16 G HA3 0.526 4.486 3.960 0.001 0.000 0.287 16 G C -0.264 174.602 174.900 -0.057 0.000 1.350 16 G CA 0.457 45.538 45.100 -0.031 0.000 1.039 16 G HN 0.342 nan 8.290 nan 0.000 0.513 17 S N -1.694 113.956 115.700 -0.083 0.000 2.546 17 S HA 0.722 5.193 4.470 0.001 0.000 0.274 17 S C -1.417 173.089 174.600 -0.158 0.000 1.121 17 S CA -0.683 57.439 58.200 -0.129 0.000 0.887 17 S CB 2.055 65.187 63.200 -0.113 0.000 1.094 17 S HN 0.892 nan 8.310 nan 0.000 0.474 18 L N 1.206 122.289 121.223 -0.234 0.000 2.434 18 L HA 0.693 5.034 4.340 0.001 0.000 0.260 18 L C -1.263 175.429 176.870 -0.298 0.000 0.983 18 L CA -0.377 54.317 54.840 -0.244 0.000 0.820 18 L CB 2.217 44.115 42.059 -0.268 0.000 1.361 18 L HN 0.956 nan 8.230 nan 0.000 0.410 19 K N 4.208 124.469 120.400 -0.231 0.000 2.450 19 K HA 0.609 4.929 4.320 0.001 0.000 0.257 19 K C -1.470 175.026 176.600 -0.173 0.000 0.953 19 K CA -0.547 55.615 56.287 -0.209 0.000 0.844 19 K CB 0.963 33.385 32.500 -0.130 0.000 1.103 19 K HN 0.653 nan 8.250 nan 0.000 0.429 20 L N 1.622 122.692 121.223 -0.254 0.000 2.416 20 L HA 0.477 4.818 4.340 0.001 0.000 0.262 20 L C 0.115 177.042 176.870 0.095 0.000 1.093 20 L CA -0.700 54.029 54.840 -0.186 0.000 0.801 20 L CB 1.741 43.481 42.059 -0.533 0.000 1.191 20 L HN 0.582 nan 8.230 nan 0.000 0.459 21 S N -0.346 115.484 115.700 0.217 0.000 2.564 21 S HA 0.497 4.967 4.470 0.001 0.000 0.274 21 S C -1.584 173.139 174.600 0.206 0.000 1.124 21 S CA -0.509 57.819 58.200 0.213 0.000 0.869 21 S CB 2.139 65.436 63.200 0.162 0.000 1.105 21 S HN 0.670 nan 8.310 nan 0.000 0.472 22 c N 2.846 121.444 118.600 -0.004 0.000 2.446 22 c HA 0.830 5.401 4.570 0.001 0.000 0.329 22 c C -0.252 173.714 174.090 -0.206 0.000 1.166 22 c CA -0.314 55.964 56.329 -0.085 0.000 1.341 22 c CB -0.398 41.977 42.510 -0.225 0.000 1.970 22 c HN 0.972 nan 8.230 nan 0.000 0.452 23 A N 4.565 127.294 122.820 -0.151 0.000 2.249 23 A HA 0.798 5.119 4.320 0.001 0.000 0.314 23 A C 0.144 177.617 177.584 -0.184 0.000 1.290 23 A CA 0.032 51.949 52.037 -0.200 0.000 0.893 23 A CB 0.581 19.506 19.000 -0.125 0.000 1.165 23 A HN 1.655 nan 8.150 nan 0.000 0.530 24 A N 2.382 125.017 122.820 -0.310 0.000 2.306 24 A HA 0.823 5.143 4.320 0.001 0.000 0.314 24 A C 0.244 177.708 177.584 -0.200 0.000 1.164 24 A CA -0.323 51.605 52.037 -0.182 0.000 0.822 24 A CB 0.796 19.653 19.000 -0.238 0.000 1.130 24 A HN 0.941 nan 8.150 nan 0.000 0.496 25 S N -0.913 114.764 115.700 -0.039 0.000 2.570 25 S HA 0.671 5.141 4.470 0.001 0.000 0.270 25 S C 0.561 175.205 174.600 0.073 0.000 1.149 25 S CA 0.295 58.463 58.200 -0.054 0.000 0.837 25 S CB 1.748 64.921 63.200 -0.045 0.000 1.124 25 S HN 2.410 nan 8.310 nan 0.000 0.465 26 G N 0.855 109.672 108.800 0.028 0.000 2.176 26 G HA2 -0.202 3.758 3.960 0.001 0.000 0.253 26 G HA3 -0.202 3.758 3.960 0.001 0.000 0.253 26 G C -0.153 174.868 174.900 0.203 0.000 0.979 26 G CA 0.845 45.996 45.100 0.085 0.000 0.641 26 G HN 1.403 nan 8.290 nan 0.000 0.530 27 F N -1.639 118.311 119.950 0.000 0.000 2.711 27 F HA 0.686 5.214 4.527 0.001 0.000 0.313 27 F C 0.103 175.950 175.800 0.078 0.000 1.141 27 F CA -0.721 57.301 58.000 0.037 0.000 0.941 27 F CB 0.549 39.579 39.000 0.050 0.000 1.349 27 F HN 0.165 nan 8.300 nan 0.000 0.464 28 T N 1.297 115.910 114.554 0.098 0.000 2.978 28 T HA 0.092 4.443 4.350 0.001 0.000 0.278 28 T C 0.591 175.263 174.700 -0.048 0.000 0.945 28 T CA -0.192 61.906 62.100 -0.004 0.000 1.070 28 T CB -0.404 68.512 68.868 0.081 0.000 0.948 28 T HN 0.610 nan 8.240 nan 0.000 0.617 29 F N 3.923 123.562 119.950 -0.519 0.000 2.161 29 F HA -0.215 4.312 4.527 0.001 0.000 0.300 29 F C 2.161 177.934 175.800 -0.044 0.000 1.089 29 F CA 1.769 59.525 58.000 -0.406 0.000 1.282 29 F CB -0.242 38.499 39.000 -0.430 0.000 1.010 29 F HN 0.595 nan 8.300 nan 0.000 0.485 30 N N -0.260 118.461 118.700 0.035 0.000 2.430 30 N HA -0.186 4.554 4.740 0.001 0.000 0.186 30 N C 1.257 176.773 175.510 0.010 0.000 1.032 30 N CA 1.935 55.003 53.050 0.030 0.000 0.893 30 N CB -1.341 37.193 38.487 0.078 0.000 0.957 30 N HN 0.482 nan 8.380 nan 0.000 0.442 31 T N -4.179 110.390 114.554 0.026 0.000 3.015 31 T HA 0.162 4.512 4.350 0.001 0.000 0.250 31 T C 0.015 174.739 174.700 0.040 0.000 1.057 31 T CA -0.265 61.869 62.100 0.056 0.000 1.066 31 T CB 0.011 68.930 68.868 0.085 0.000 0.959 31 T HN 0.039 nan 8.240 nan 0.000 0.488 32 D N 1.650 122.070 120.400 0.033 0.000 2.253 32 D HA 0.629 5.270 4.640 0.001 0.000 0.249 32 D C -0.330 175.906 176.300 -0.105 0.000 1.049 32 D CA -0.447 53.556 54.000 0.004 0.000 0.929 32 D CB 1.078 41.955 40.800 0.129 0.000 1.176 32 D HN 0.425 nan 8.370 nan 0.000 0.437 33 A N 1.956 124.705 122.820 -0.119 0.000 2.327 33 A HA 0.544 4.864 4.320 0.001 0.000 0.283 33 A C -0.565 176.952 177.584 -0.112 0.000 1.127 33 A CA -0.474 51.486 52.037 -0.128 0.000 0.810 33 A CB 0.330 19.234 19.000 -0.161 0.000 1.066 33 A HN 0.443 nan 8.150 nan 0.000 0.492 34 M N 2.278 121.824 119.600 -0.090 0.000 2.528 34 M HA 0.428 4.909 4.480 0.001 0.000 0.321 34 M C -0.402 175.868 176.300 -0.050 0.000 1.153 34 M CA -0.365 54.884 55.300 -0.085 0.000 0.951 34 M CB 1.531 34.090 32.600 -0.068 0.000 1.705 34 M HN 0.774 nan 8.290 nan 0.000 0.451 35 N N 0.611 119.243 118.700 -0.113 0.000 2.405 35 N HA 0.552 5.293 4.740 0.001 0.000 0.285 35 N C -1.806 173.637 175.510 -0.111 0.000 1.262 35 N CA -0.452 52.609 53.050 0.018 0.000 0.773 35 N CB 2.400 40.961 38.487 0.124 0.000 1.490 35 N HN 0.567 nan 8.380 nan 0.000 0.486 36 W N 0.829 122.173 121.300 0.074 0.000 2.619 36 W HA 0.520 5.180 4.660 0.001 0.000 0.327 36 W C -0.717 175.819 176.519 0.029 0.000 1.027 36 W CA -0.552 56.842 57.345 0.081 0.000 1.233 36 W CB 1.501 31.041 29.460 0.133 0.000 1.370 36 W HN 0.004 nan 8.180 nan 0.000 0.453 37 V N 4.411 124.530 119.914 0.342 0.000 2.715 37 V HA 0.654 4.774 4.120 0.001 0.000 0.310 37 V C -0.081 176.205 176.094 0.321 0.000 1.054 37 V CA -1.211 61.262 62.300 0.289 0.000 0.928 37 V CB 1.895 33.887 31.823 0.282 0.000 1.007 37 V HN 0.576 nan 8.190 nan 0.000 0.437 38 R N 2.785 123.361 120.500 0.126 0.000 2.837 38 R HA 0.776 5.117 4.340 0.001 0.000 0.271 38 R C -1.268 175.041 176.300 0.015 0.000 0.993 38 R CA -0.918 55.079 56.100 -0.170 0.000 0.931 38 R CB 2.368 32.197 30.300 -0.785 0.000 1.206 38 R HN 0.655 nan 8.270 nan 0.000 0.474 39 Q N 1.605 121.378 119.800 -0.046 0.000 2.303 39 Q HA 0.471 4.812 4.340 0.001 0.000 0.267 39 Q C -1.330 174.663 176.000 -0.011 0.000 1.011 39 Q CA -0.580 55.262 55.803 0.064 0.000 0.740 39 Q CB 2.221 31.097 28.738 0.230 0.000 1.250 39 Q HN 0.830 nan 8.270 nan 0.000 0.458 40 A N 4.824 127.648 122.820 0.008 0.000 2.407 40 A HA 0.437 4.758 4.320 0.001 0.000 0.248 40 A C -2.253 175.355 177.584 0.040 0.000 1.082 40 A CA -1.163 50.886 52.037 0.020 0.000 0.785 40 A CB -0.158 18.860 19.000 0.031 0.000 1.020 40 A HN 0.599 nan 8.150 nan 0.000 0.489 41 P HA 0.096 nan 4.420 nan 0.000 0.251 41 P C 0.853 178.191 177.300 0.063 0.000 1.154 41 P CA 2.307 65.444 63.100 0.061 0.000 0.805 41 P CB -0.098 31.651 31.700 0.082 0.000 0.759 42 G N 1.880 110.716 108.800 0.060 0.000 2.246 42 G HA2 -0.231 3.729 3.960 0.001 0.000 0.273 42 G HA3 -0.231 3.729 3.960 0.001 0.000 0.273 42 G C 0.135 175.066 174.900 0.051 0.000 1.055 42 G CA -0.079 45.055 45.100 0.057 0.000 0.851 42 G HN 0.445 nan 8.290 nan 0.000 0.500 43 K N -0.902 119.529 120.400 0.053 0.000 2.197 43 K HA 0.788 5.108 4.320 0.001 0.000 0.247 43 K C 0.949 177.582 176.600 0.055 0.000 1.077 43 K CA -0.200 56.117 56.287 0.050 0.000 0.882 43 K CB 0.372 32.901 32.500 0.049 0.000 1.396 43 K HN 0.408 nan 8.250 nan 0.000 0.482 44 G N 0.170 109.002 108.800 0.055 0.000 2.535 44 G HA2 0.506 4.466 3.960 0.001 0.000 0.282 44 G HA3 0.506 4.466 3.960 0.001 0.000 0.282 44 G C -0.423 174.531 174.900 0.090 0.000 1.350 44 G CA -0.662 44.475 45.100 0.061 0.000 1.039 44 G HN 0.239 nan 8.290 nan 0.000 0.509 45 L N -0.389 120.902 121.223 0.112 0.000 2.357 45 L HA 0.487 4.827 4.340 0.001 0.000 0.273 45 L C 0.308 177.281 176.870 0.173 0.000 1.080 45 L CA -0.320 54.628 54.840 0.179 0.000 0.803 45 L CB 1.517 43.718 42.059 0.236 0.000 1.174 45 L HN 0.572 nan 8.230 nan 0.000 0.443 46 E N 1.881 122.189 120.200 0.180 0.000 2.265 46 E HA 0.118 4.468 4.350 0.001 0.000 0.262 46 E C -1.552 175.165 176.600 0.194 0.000 0.889 46 E CA -0.795 55.702 56.400 0.161 0.000 0.789 46 E CB 1.096 30.843 29.700 0.080 0.000 1.221 46 E HN 0.506 nan 8.360 nan 0.000 0.414 47 W N 6.034 127.392 121.300 0.097 0.000 2.223 47 W HA 0.152 4.813 4.660 0.000 0.000 0.334 47 W C -0.396 176.190 176.519 0.112 0.000 1.334 47 W CA 0.054 57.455 57.345 0.093 0.000 1.246 47 W CB 0.902 30.392 29.460 0.050 0.000 1.184 47 W HN 0.383 nan 8.180 nan 0.000 0.563 48 V N 4.775 124.224 119.914 -0.775 0.000 2.602 48 V HA 0.438 4.558 4.120 0.001 0.000 0.235 48 V C 0.840 176.339 176.094 -0.991 0.000 1.087 48 V CA 1.045 62.953 62.300 -0.653 0.000 1.117 48 V CB -0.713 31.064 31.823 -0.075 0.000 0.820 48 V HN 0.720 nan 8.190 nan 0.000 0.490 49 A N -0.083 122.308 122.820 -0.715 0.000 2.566 49 A HA 0.879 5.200 4.320 0.001 0.000 0.292 49 A C -0.770 176.928 177.584 0.189 0.000 1.112 49 A CA -0.638 51.217 52.037 -0.303 0.000 0.707 49 A CB 2.034 21.082 19.000 0.081 0.000 1.302 49 A HN 0.255 nan 8.150 nan 0.000 0.409 50 R N 0.575 121.260 120.500 0.309 0.000 2.548 50 R HA 0.702 5.042 4.340 0.001 0.000 0.280 50 R C -2.019 174.396 176.300 0.192 0.000 1.061 50 R CA -0.390 55.937 56.100 0.378 0.000 0.915 50 R CB 1.458 32.074 30.300 0.527 0.000 1.210 50 R HN 0.887 nan 8.270 nan 0.000 0.442 51 I N 1.867 122.518 120.570 0.135 0.000 3.206 51 I HA 0.470 4.640 4.170 0.001 0.000 0.313 51 I C 1.163 177.330 176.117 0.083 0.000 1.103 51 I CA 0.196 61.555 61.300 0.098 0.000 0.985 51 I CB 2.084 40.132 38.000 0.080 0.000 1.240 51 I HN 0.867 nan 8.210 nan 0.000 0.464 52 G N 2.895 111.663 108.800 -0.053 0.000 2.393 52 G HA2 -0.351 3.610 3.960 0.001 0.000 0.270 52 G HA3 -0.351 3.610 3.960 0.001 0.000 0.270 52 G C 0.360 175.152 174.900 -0.181 0.000 1.043 52 G CA 1.681 46.730 45.100 -0.084 0.000 0.672 52 G HN 0.470 nan 8.290 nan 0.000 0.582 53 F N 0.174 120.056 119.950 -0.113 0.000 2.805 53 F HA 0.377 4.905 4.527 0.001 0.000 0.317 53 F C 0.970 176.727 175.800 -0.071 0.000 1.146 53 F CA -0.936 57.030 58.000 -0.056 0.000 1.265 53 F CB 0.077 39.078 39.000 0.001 0.000 0.992 53 F HN 0.022 nan 8.300 nan 0.000 0.511 54 N N 0.562 119.234 118.700 -0.046 0.000 2.721 54 N HA -0.280 4.461 4.740 0.001 0.000 0.249 54 N C -0.266 175.262 175.510 0.031 0.000 1.072 54 N CA 0.969 53.951 53.050 -0.113 0.000 0.710 54 N CB -1.675 36.797 38.487 -0.026 0.000 0.993 54 N HN 0.334 nan 8.380 nan 0.000 0.547 55 F N -3.223 116.785 119.950 0.097 0.000 3.091 55 F HA -0.283 4.244 4.527 0.001 0.000 0.288 55 F C 1.200 177.022 175.800 0.036 0.000 0.907 55 F CA 0.092 58.132 58.000 0.066 0.000 1.028 55 F CB -2.232 36.804 39.000 0.060 0.000 1.022 55 F HN 0.313 nan 8.300 nan 0.000 0.665 56 A N 0.682 123.619 122.820 0.194 0.000 2.546 56 A HA 0.437 4.758 4.320 0.001 0.000 0.243 56 A C 0.924 178.467 177.584 -0.068 0.000 1.063 56 A CA 0.795 52.852 52.037 0.034 0.000 0.757 56 A CB 0.057 19.097 19.000 0.067 0.000 0.991 56 A HN 0.648 nan 8.150 nan 0.000 0.503 57 T N 0.423 114.826 114.554 -0.252 0.000 2.855 57 T HA 0.698 5.048 4.350 0.001 0.000 0.281 57 T C -0.820 173.511 174.700 -0.615 0.000 1.007 57 T CA -0.450 61.464 62.100 -0.309 0.000 1.009 57 T CB 0.896 69.641 68.868 -0.205 0.000 0.983 57 T HN 0.424 nan 8.240 nan 0.000 0.455 58 Y N 0.479 120.650 120.300 -0.216 0.000 2.477 58 Y HA 0.634 5.185 4.550 0.001 0.000 0.347 58 Y C -1.021 174.751 175.900 -0.213 0.000 0.981 58 Y CA -1.231 56.855 58.100 -0.023 0.000 1.033 58 Y CB 2.094 40.680 38.460 0.210 0.000 1.245 58 Y HN 0.692 nan 8.280 nan 0.000 0.455 59 Y N 0.440 120.934 120.300 0.323 0.000 2.492 59 Y HA 0.687 5.237 4.550 0.001 0.000 0.346 59 Y C 0.117 176.020 175.900 0.004 0.000 0.997 59 Y CA -1.574 56.540 58.100 0.023 0.000 1.025 59 Y CB 1.679 40.132 38.460 -0.012 0.000 1.263 59 Y HN 0.746 nan 8.280 nan 0.000 0.454 60 A N 1.799 124.544 122.820 -0.125 0.000 2.466 60 A HA 0.068 4.388 4.320 0.001 0.000 0.238 60 A C 1.017 178.626 177.584 0.042 0.000 1.074 60 A CA 0.027 52.068 52.037 0.008 0.000 0.774 60 A CB 0.151 19.068 19.000 -0.139 0.000 1.015 60 A HN 0.927 nan 8.150 nan 0.000 0.498 61 D N 1.148 121.595 120.400 0.078 0.000 2.133 61 D HA -0.185 4.455 4.640 0.001 0.000 0.195 61 D C 2.199 178.481 176.300 -0.030 0.000 0.997 61 D CA 2.166 56.190 54.000 0.040 0.000 0.840 61 D CB -0.260 40.571 40.800 0.051 0.000 0.947 61 D HN 0.725 nan 8.370 nan 0.000 0.452 62 S N -0.171 115.495 115.700 -0.057 0.000 2.507 62 S HA -0.037 4.434 4.470 0.001 0.000 0.235 62 S C 1.835 176.297 174.600 -0.230 0.000 0.988 62 S CA 0.300 58.436 58.200 -0.107 0.000 0.944 62 S CB 0.238 63.388 63.200 -0.082 0.000 0.762 62 S HN 0.068 nan 8.310 nan 0.000 0.526 63 V N 0.525 120.256 119.914 -0.304 0.000 3.605 63 V HA 0.316 4.437 4.120 0.001 0.000 0.284 63 V C 1.061 176.887 176.094 -0.446 0.000 1.386 63 V CA -0.437 61.506 62.300 -0.595 0.000 1.053 63 V CB -0.144 31.245 31.823 -0.723 0.000 0.857 63 V HN 0.374 nan 8.190 nan 0.000 0.436 64 R N 0.769 121.124 120.500 -0.242 0.000 2.698 64 R HA -0.036 4.305 4.340 0.001 0.000 0.266 64 R C 0.865 177.024 176.300 -0.236 0.000 1.026 64 R CA 0.913 56.882 56.100 -0.220 0.000 1.102 64 R CB 0.099 30.364 30.300 -0.059 0.000 0.978 64 R HN 0.304 nan 8.270 nan 0.000 0.436 65 D N 0.793 121.022 120.400 -0.287 0.000 3.006 65 D HA -0.236 4.404 4.640 0.001 0.000 0.208 65 D C 0.749 176.966 176.300 -0.138 0.000 1.116 65 D CA 1.982 55.870 54.000 -0.186 0.000 0.998 65 D CB -0.336 40.403 40.800 -0.101 0.000 1.124 65 D HN 0.678 nan 8.370 nan 0.000 0.413 66 R N -1.343 119.075 120.500 -0.137 0.000 2.140 66 R HA 0.194 4.534 4.340 0.001 0.000 0.200 66 R C 0.685 177.126 176.300 0.235 0.000 1.069 66 R CA 0.203 56.325 56.100 0.037 0.000 1.088 66 R CB 0.308 30.640 30.300 0.053 0.000 1.012 66 R HN -0.023 nan 8.270 nan 0.000 0.500 67 F N 0.715 120.523 119.950 -0.237 0.000 2.380 67 F HA 0.380 4.908 4.527 0.001 0.000 0.321 67 F C 0.290 175.950 175.800 -0.233 0.000 1.103 67 F CA -0.895 56.988 58.000 -0.196 0.000 1.067 67 F CB 1.298 40.226 39.000 -0.120 0.000 1.265 67 F HN -0.260 nan 8.300 nan 0.000 0.517 68 T N 2.629 117.258 114.554 0.125 0.000 3.187 68 T HA 0.336 4.686 4.350 0.001 0.000 0.328 68 T C -0.499 174.359 174.700 0.263 0.000 0.951 68 T CA -0.342 61.866 62.100 0.180 0.000 1.049 68 T CB 0.818 69.724 68.868 0.064 0.000 1.015 68 T HN 0.468 nan 8.240 nan 0.000 0.461 69 I N 3.922 124.760 120.570 0.447 0.000 2.519 69 I HA 0.612 4.782 4.170 0.001 0.000 0.287 69 I C 0.275 176.541 176.117 0.248 0.000 1.047 69 I CA 0.480 61.982 61.300 0.337 0.000 1.381 69 I CB 0.517 38.704 38.000 0.311 0.000 1.417 69 I HN 0.769 nan 8.210 nan 0.000 0.540 70 S N 6.829 122.682 115.700 0.256 0.000 2.688 70 S HA 0.810 5.281 4.470 0.001 0.000 0.275 70 S C -0.873 173.861 174.600 0.223 0.000 1.175 70 S CA -1.025 57.274 58.200 0.166 0.000 0.818 70 S CB 2.129 65.412 63.200 0.139 0.000 1.157 70 S HN 0.912 nan 8.310 nan 0.000 0.482 71 R N -0.358 120.215 120.500 0.122 0.000 2.752 71 R HA 0.756 5.096 4.340 0.001 0.000 0.271 71 R C -2.282 174.119 176.300 0.169 0.000 1.026 71 R CA -0.787 55.425 56.100 0.186 0.000 0.901 71 R CB 1.043 31.418 30.300 0.125 0.000 1.243 71 R HN 0.541 nan 8.270 nan 0.000 0.463 72 D N 0.062 120.615 120.400 0.256 0.000 2.364 72 D HA 0.171 4.811 4.640 0.001 0.000 0.251 72 D C -0.453 175.996 176.300 0.248 0.000 1.282 72 D CA -0.320 53.804 54.000 0.207 0.000 0.927 72 D CB 1.164 42.103 40.800 0.231 0.000 1.267 72 D HN 0.555 nan 8.370 nan 0.000 0.531 73 D N 0.573 121.156 120.400 0.305 0.000 2.190 73 D HA -0.171 4.470 4.640 0.001 0.000 0.200 73 D C 1.888 178.317 176.300 0.215 0.000 0.992 73 D CA 1.245 55.471 54.000 0.378 0.000 0.854 73 D CB 0.228 41.207 40.800 0.297 0.000 0.936 73 D HN 0.475 nan 8.370 nan 0.000 0.462 74 S N -0.425 115.356 115.700 0.135 0.000 2.453 74 S HA -0.066 4.404 4.470 0.001 0.000 0.231 74 S C 1.594 176.204 174.600 0.017 0.000 1.005 74 S CA 0.600 58.842 58.200 0.071 0.000 0.949 74 S CB 0.152 63.392 63.200 0.066 0.000 0.774 74 S HN 0.110 nan 8.310 nan 0.000 0.510 75 Q N 0.317 120.113 119.800 -0.006 0.000 2.246 75 Q HA 0.335 4.675 4.340 0.001 0.000 0.222 75 Q C 0.032 175.898 176.000 -0.223 0.000 0.851 75 Q CA 0.369 56.129 55.803 -0.072 0.000 0.945 75 Q CB 0.628 29.354 28.738 -0.019 0.000 1.122 75 Q HN 0.560 nan 8.270 nan 0.000 0.508 76 S N 0.780 116.272 115.700 -0.347 0.000 3.698 76 S HA -0.124 4.346 4.470 0.001 0.000 0.338 76 S C 0.031 173.950 174.600 -1.134 0.000 1.089 76 S CA 0.566 58.157 58.200 -1.015 0.000 0.991 76 S CB -0.909 61.855 63.200 -0.728 0.000 0.909 76 S HN 0.307 nan 8.310 nan 0.000 0.485 77 M N 0.845 120.036 119.600 -0.681 0.000 2.364 77 M HA 0.622 5.102 4.480 0.001 0.000 0.334 77 M C -0.328 175.677 176.300 -0.491 0.000 1.107 77 M CA -0.694 54.256 55.300 -0.584 0.000 0.988 77 M CB 1.448 33.768 32.600 -0.467 0.000 1.673 77 M HN 0.327 nan 8.290 nan 0.000 0.441 78 L N 4.130 125.081 121.223 -0.453 0.000 2.322 78 L HA 0.627 4.967 4.340 0.001 0.000 0.281 78 L C -1.801 174.967 176.870 -0.170 0.000 1.014 78 L CA -0.151 54.617 54.840 -0.121 0.000 0.815 78 L CB 1.207 43.261 42.059 -0.008 0.000 1.247 78 L HN 0.523 nan 8.230 nan 0.000 0.421 79 Y N 4.764 125.297 120.300 0.388 0.000 2.524 79 Y HA 0.709 5.259 4.550 0.001 0.000 0.344 79 Y C -0.807 175.255 175.900 0.271 0.000 1.012 79 Y CA -0.955 57.335 58.100 0.317 0.000 1.068 79 Y CB 1.959 40.492 38.460 0.121 0.000 1.249 79 Y HN 0.488 nan 8.280 nan 0.000 0.468 80 L N 2.965 124.217 121.223 0.049 0.000 2.485 80 L HA 0.446 4.786 4.340 0.001 0.000 0.260 80 L C -1.097 175.567 176.870 -0.342 0.000 0.998 80 L CA -0.705 53.929 54.840 -0.344 0.000 0.883 80 L CB 1.250 42.585 42.059 -1.207 0.000 1.196 80 L HN 0.671 nan 8.230 nan 0.000 0.443 81 Q N 4.610 124.293 119.800 -0.195 0.000 2.314 81 Q HA 0.568 4.908 4.340 0.001 0.000 0.257 81 Q C -1.264 174.512 176.000 -0.373 0.000 0.975 81 Q CA 0.415 56.077 55.803 -0.235 0.000 0.933 81 Q CB 0.930 29.593 28.738 -0.126 0.000 1.195 81 Q HN 0.687 nan 8.270 nan 0.000 0.426 82 M N 3.942 123.208 119.600 -0.557 0.000 2.268 82 M HA 0.472 4.952 4.480 0.001 0.000 0.344 82 M C -0.762 175.299 176.300 -0.399 0.000 1.106 82 M CA -0.532 54.255 55.300 -0.854 0.000 1.010 82 M CB 1.603 33.459 32.600 -1.241 0.000 1.649 82 M HN 0.543 nan 8.290 nan 0.000 0.443 83 N N 0.906 119.496 118.700 -0.182 0.000 2.380 83 N HA 0.455 5.195 4.740 0.001 0.000 0.290 83 N C -0.810 174.720 175.510 0.033 0.000 1.236 83 N CA -0.639 52.374 53.050 -0.063 0.000 0.780 83 N CB 1.034 39.499 38.487 -0.037 0.000 1.438 83 N HN 0.579 nan 8.380 nan 0.000 0.491 84 N N -0.462 118.245 118.700 0.013 0.000 2.708 84 N HA -0.193 4.547 4.740 0.001 0.000 0.251 84 N C -0.966 174.586 175.510 0.069 0.000 1.017 84 N CA 0.401 53.471 53.050 0.033 0.000 0.742 84 N CB -1.259 37.248 38.487 0.033 0.000 0.943 84 N HN 0.457 nan 8.380 nan 0.000 0.539 85 L N -0.612 120.642 121.223 0.051 0.000 2.529 85 L HA -0.035 4.305 4.340 0.001 0.000 0.287 85 L C 0.996 177.912 176.870 0.076 0.000 1.241 85 L CA 0.986 55.873 54.840 0.078 0.000 0.857 85 L CB 0.337 42.398 42.059 0.003 0.000 1.113 85 L HN 0.204 nan 8.230 nan 0.000 0.504 86 K N 0.250 120.711 120.400 0.101 0.000 2.444 86 K HA 0.324 4.645 4.320 0.001 0.000 0.252 86 K C 0.651 177.301 176.600 0.084 0.000 0.993 86 K CA -0.752 55.581 56.287 0.076 0.000 0.847 86 K CB 1.855 34.393 32.500 0.064 0.000 1.340 86 K HN 0.439 nan 8.250 nan 0.000 0.446 87 T N 0.745 115.341 114.554 0.069 0.000 2.803 87 T HA -0.141 4.210 4.350 0.001 0.000 0.269 87 T C 1.093 175.844 174.700 0.085 0.000 1.052 87 T CA 1.559 63.705 62.100 0.077 0.000 1.136 87 T CB -0.143 68.764 68.868 0.065 0.000 0.864 87 T HN 0.522 nan 8.240 nan 0.000 0.467 88 E N 1.489 121.734 120.200 0.076 0.000 2.209 88 E HA -0.098 4.252 4.350 0.001 0.000 0.196 88 E C 1.579 178.240 176.600 0.102 0.000 0.993 88 E CA 0.835 57.278 56.400 0.072 0.000 0.819 88 E CB -0.305 29.424 29.700 0.049 0.000 0.745 88 E HN 0.489 nan 8.360 nan 0.000 0.477 89 D N 0.187 120.678 120.400 0.151 0.000 2.352 89 D HA -0.017 4.623 4.640 0.001 0.000 0.232 89 D C -0.119 176.342 176.300 0.268 0.000 1.055 89 D CA 0.406 54.561 54.000 0.258 0.000 0.891 89 D CB -0.155 40.855 40.800 0.349 0.000 0.897 89 D HN 0.030 nan 8.370 nan 0.000 0.529 90 T N 0.606 115.261 114.554 0.169 0.000 2.884 90 T HA 0.512 4.862 4.350 0.001 0.000 0.298 90 T C 0.692 175.469 174.700 0.128 0.000 0.998 90 T CA 0.065 62.256 62.100 0.151 0.000 1.124 90 T CB 1.550 70.485 68.868 0.113 0.000 0.931 90 T HN 0.295 nan 8.240 nan 0.000 0.531 91 G N 1.929 110.809 108.800 0.134 0.000 2.356 91 G HA2 0.347 4.307 3.960 0.001 0.000 0.288 91 G HA3 0.347 4.307 3.960 0.001 0.000 0.288 91 G C -1.903 173.018 174.900 0.035 0.000 1.302 91 G CA -1.068 44.051 45.100 0.033 0.000 0.887 91 G HN 0.619 nan 8.290 nan 0.000 0.521 92 I N 0.250 120.757 120.570 -0.105 0.000 2.385 92 I HA 0.539 4.709 4.170 0.001 0.000 0.294 92 I C -0.818 175.099 176.117 -0.333 0.000 0.988 92 I CA -0.657 60.541 61.300 -0.170 0.000 1.265 92 I CB 1.251 39.049 38.000 -0.337 0.000 1.388 92 I HN 0.391 nan 8.210 nan 0.000 0.480 93 Y N 5.407 125.590 120.300 -0.195 0.000 2.328 93 Y HA 0.485 5.036 4.550 0.001 0.000 0.337 93 Y C -0.700 175.257 175.900 0.096 0.000 0.966 93 Y CA -0.580 57.523 58.100 0.005 0.000 1.136 93 Y CB 0.868 39.355 38.460 0.044 0.000 1.170 93 Y HN 0.378 nan 8.280 nan 0.000 0.470 94 Y N 1.430 122.009 120.300 0.465 0.000 2.334 94 Y HA 0.412 4.963 4.550 0.000 0.000 0.328 94 Y C 0.102 176.156 175.900 0.257 0.000 1.130 94 Y CA -0.783 57.551 58.100 0.390 0.000 1.163 94 Y CB 1.291 40.040 38.460 0.482 0.000 1.207 94 Y HN 0.551 nan 8.280 nan 0.000 0.471 95 c N 4.880 123.577 118.600 0.162 0.000 2.239 95 c HA 0.750 5.320 4.570 0.001 0.000 0.325 95 c C -0.637 173.320 174.090 -0.222 0.000 1.231 95 c CA -0.508 55.589 56.329 -0.387 0.000 1.652 95 c CB -1.529 40.700 42.510 -0.468 0.000 2.284 95 c HN 0.609 nan 8.230 nan 0.000 0.499 96 V N 7.632 127.325 119.914 -0.368 0.000 2.448 96 V HA 0.495 4.615 4.120 0.001 0.000 0.295 96 V C 0.237 176.133 176.094 -0.329 0.000 1.025 96 V CA -0.595 61.418 62.300 -0.478 0.000 0.859 96 V CB 1.420 32.698 31.823 -0.908 0.000 0.988 96 V HN 0.825 nan 8.190 nan 0.000 0.431 97 R N 3.150 123.503 120.500 -0.245 0.000 2.248 97 R HA 0.522 4.863 4.340 0.001 0.000 0.328 97 R C 0.195 176.351 176.300 -0.240 0.000 1.067 97 R CA -0.004 55.975 56.100 -0.201 0.000 0.924 97 R CB 0.776 30.913 30.300 -0.272 0.000 1.013 97 R HN 0.938 nan 8.270 nan 0.000 0.454 98 G N 5.293 113.970 108.800 -0.205 0.000 3.114 98 G HA2 0.187 4.147 3.960 0.001 0.000 0.320 98 G HA3 0.187 4.147 3.960 0.001 0.000 0.320 98 G C -0.509 174.285 174.900 -0.178 0.000 1.453 98 G CA -0.719 44.257 45.100 -0.206 0.000 1.084 98 G HN 0.605 nan 8.290 nan 0.000 0.516 99 R N 2.583 122.985 120.500 -0.163 0.000 2.486 99 R HA 0.027 4.367 4.340 0.001 0.000 0.303 99 R C 0.069 176.275 176.300 -0.157 0.000 0.958 99 R CA 0.080 56.097 56.100 -0.138 0.000 1.077 99 R CB 0.607 30.842 30.300 -0.109 0.000 0.921 99 R HN 0.671 nan 8.270 nan 0.000 0.406 100 D N 3.155 123.443 120.400 -0.186 0.000 2.349 100 D HA 0.051 4.691 4.640 0.001 0.000 0.266 100 D C 0.925 177.134 176.300 -0.151 0.000 1.293 100 D CA 0.507 54.376 54.000 -0.218 0.000 0.926 100 D CB 1.072 41.661 40.800 -0.351 0.000 1.090 100 D HN 0.765 nan 8.370 nan 0.000 0.502 101 G N 3.042 111.759 108.800 -0.137 0.000 2.617 101 G HA2 -0.224 3.736 3.960 0.001 0.000 0.197 101 G HA3 -0.224 3.736 3.960 0.001 0.000 0.197 101 G C 0.574 175.419 174.900 -0.091 0.000 1.017 101 G CA 0.008 45.051 45.100 -0.096 0.000 0.713 101 G HN 0.505 nan 8.290 nan 0.000 0.481 102 E N 0.089 120.228 120.200 -0.100 0.000 3.416 102 E HA 0.718 5.068 4.350 0.001 0.000 0.363 102 E C 0.788 177.323 176.600 -0.109 0.000 0.572 102 E CA 0.201 56.544 56.400 -0.094 0.000 1.746 102 E CB 0.560 30.206 29.700 -0.089 0.000 2.273 102 E HN 0.952 nan 8.360 nan 0.000 0.514 103 A N 0.010 122.759 122.820 -0.119 0.000 2.557 103 A HA 0.507 4.827 4.320 0.001 0.000 0.292 103 A C -1.393 176.107 177.584 -0.139 0.000 1.139 103 A CA -0.765 51.202 52.037 -0.118 0.000 0.665 103 A CB 0.750 19.700 19.000 -0.084 0.000 1.285 103 A HN 0.263 nan 8.150 nan 0.000 0.433 104 M N 2.111 121.643 119.600 -0.114 0.000 2.618 104 M HA 0.084 4.564 4.480 0.001 0.000 0.322 104 M C 0.257 176.495 176.300 -0.103 0.000 1.471 104 M CA -0.213 54.990 55.300 -0.162 0.000 1.450 104 M CB -0.189 32.276 32.600 -0.225 0.000 1.444 104 M HN 0.840 nan 8.290 nan 0.000 0.471 105 D N 2.578 122.835 120.400 -0.238 0.000 2.157 105 D HA -0.126 4.514 4.640 0.001 0.000 0.197 105 D C -0.376 175.623 176.300 -0.501 0.000 0.995 105 D CA 1.868 55.598 54.000 -0.450 0.000 0.860 105 D CB 0.209 40.686 40.800 -0.538 0.000 1.016 105 D HN 0.431 nan 8.370 nan 0.000 0.452 106 Y N -1.724 118.554 120.300 -0.036 0.000 2.393 106 Y HA 0.395 4.945 4.550 0.001 0.000 0.341 106 Y C -0.467 175.489 175.900 0.093 0.000 0.988 106 Y CA -1.211 56.931 58.100 0.070 0.000 1.078 106 Y CB 1.312 39.742 38.460 -0.050 0.000 1.203 106 Y HN -0.064 nan 8.280 nan 0.000 0.453 107 W N 0.911 122.250 121.300 0.065 0.000 2.639 107 W HA 0.699 5.359 4.660 0.000 0.000 0.347 107 W C 0.442 177.005 176.519 0.075 0.000 1.067 107 W CA -1.258 56.101 57.345 0.024 0.000 1.218 107 W CB 1.099 30.504 29.460 -0.091 0.000 1.393 107 W HN 0.678 nan 8.180 nan 0.000 0.557 108 G N 0.576 109.580 108.800 0.341 0.000 2.535 108 G HA2 0.145 4.105 3.960 0.001 0.000 0.282 108 G HA3 0.145 4.105 3.960 0.001 0.000 0.282 108 G C 0.354 175.455 174.900 0.335 0.000 1.350 108 G CA -0.282 44.977 45.100 0.264 0.000 1.039 108 G HN 0.418 nan 8.290 nan 0.000 0.509 109 Q N -0.423 119.528 119.800 0.253 0.000 2.424 109 Q HA 0.215 4.555 4.340 0.001 0.000 0.204 109 Q C 1.259 177.428 176.000 0.282 0.000 0.933 109 Q CA 0.799 56.747 55.803 0.242 0.000 0.929 109 Q CB 0.203 29.024 28.738 0.139 0.000 1.037 109 Q HN 1.141 nan 8.270 nan 0.000 0.511 110 G N 0.559 109.520 108.800 0.269 0.000 2.699 110 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 110 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 110 G C -0.816 174.124 174.900 0.067 0.000 1.301 110 G CA -0.170 44.983 45.100 0.088 0.000 0.816 110 G HN 0.119 nan 8.290 nan 0.000 0.595 111 T N 0.385 114.971 114.554 0.052 0.000 2.991 111 T HA 0.667 5.017 4.350 0.001 0.000 0.303 111 T C 0.359 175.084 174.700 0.041 0.000 1.015 111 T CA 0.549 62.679 62.100 0.050 0.000 1.007 111 T CB 0.961 69.874 68.868 0.075 0.000 1.034 111 T HN 1.134 nan 8.240 nan 0.000 0.446 112 T N 5.811 120.367 114.554 0.003 0.000 2.907 112 T HA 0.502 4.852 4.350 0.001 0.000 0.298 112 T C -0.463 174.239 174.700 0.004 0.000 1.017 112 T CA -0.658 61.447 62.100 0.007 0.000 1.118 112 T CB 0.634 69.482 68.868 -0.034 0.000 0.948 112 T HN 0.511 nan 8.240 nan 0.000 0.531 113 L N 2.996 124.250 121.223 0.052 0.000 2.439 113 L HA 0.521 4.861 4.340 0.001 0.000 0.270 113 L C -1.085 175.810 176.870 0.041 0.000 0.972 113 L CA -0.397 54.450 54.840 0.011 0.000 0.836 113 L CB 1.787 43.822 42.059 -0.041 0.000 1.255 113 L HN 0.650 nan 8.230 nan 0.000 0.404 114 T N 4.493 119.045 114.554 -0.002 0.000 2.792 114 T HA 0.544 4.894 4.350 0.001 0.000 0.280 114 T C -0.362 174.365 174.700 0.044 0.000 0.990 114 T CA -0.349 61.763 62.100 0.021 0.000 0.960 114 T CB 2.063 70.902 68.868 -0.049 0.000 0.939 114 T HN 0.372 nan 8.240 nan 0.000 0.439 115 V N 4.223 124.185 119.914 0.079 0.000 2.313 115 V HA 0.717 4.837 4.120 0.001 0.000 0.278 115 V C -0.085 176.076 176.094 0.112 0.000 1.017 115 V CA -0.481 61.866 62.300 0.079 0.000 0.823 115 V CB 0.549 32.416 31.823 0.072 0.000 1.010 115 V HN 1.101 nan 8.190 nan 0.000 0.443 116 S N 2.197 117.976 115.700 0.132 0.000 2.565 116 S HA 0.384 4.855 4.470 0.001 0.000 0.269 116 S C 0.450 175.124 174.600 0.123 0.000 1.153 116 S CA 0.003 58.295 58.200 0.154 0.000 0.835 116 S CB 1.814 65.188 63.200 0.290 0.000 1.122 116 S HN 0.659 nan 8.310 nan 0.000 0.462 117 S N 0.595 116.340 115.700 0.074 0.000 2.528 117 S HA 0.456 4.926 4.470 0.001 0.000 0.219 117 S C 1.155 175.773 174.600 0.031 0.000 0.985 117 S CA 0.129 58.355 58.200 0.044 0.000 0.914 117 S CB -0.667 62.543 63.200 0.016 0.000 0.776 117 S HN 1.369 nan 8.310 nan 0.000 0.526 118 A N 2.533 125.358 122.820 0.008 0.000 2.433 118 A HA 0.396 4.716 4.320 0.001 0.000 0.250 118 A C 0.423 178.035 177.584 0.047 0.000 1.113 118 A CA -0.165 51.806 52.037 -0.109 0.000 0.794 118 A CB 0.023 18.716 19.000 -0.512 0.000 1.067 118 A HN 0.698 nan 8.150 nan 0.000 0.510 119 K N -0.899 119.510 120.400 0.015 0.000 2.340 119 K HA 0.599 4.919 4.320 0.001 0.000 0.244 119 K C -0.914 175.854 176.600 0.280 0.000 0.973 119 K CA -0.575 55.795 56.287 0.140 0.000 0.828 119 K CB 1.183 33.722 32.500 0.065 0.000 1.226 119 K HN 0.398 nan 8.250 nan 0.000 0.437 120 T N 2.020 116.735 114.554 0.268 0.000 2.867 120 T HA 0.107 4.457 4.350 0.001 0.000 0.297 120 T C -0.544 174.303 174.700 0.245 0.000 0.989 120 T CA 0.075 62.360 62.100 0.309 0.000 1.159 120 T CB 0.237 69.233 68.868 0.215 0.000 0.928 120 T HN 0.540 nan 8.240 nan 0.000 0.538 121 T N 6.441 121.166 114.554 0.286 0.000 2.840 121 T HA 0.414 4.765 4.350 0.001 0.000 0.287 121 T C -2.548 172.203 174.700 0.084 0.000 0.991 121 T CA -1.333 60.864 62.100 0.162 0.000 0.964 121 T CB 1.702 70.653 68.868 0.140 0.000 0.954 121 T HN 0.221 nan 8.240 nan 0.000 0.438 122 P HA 0.220 nan 4.420 nan 0.000 0.269 122 P C -2.458 174.785 177.300 -0.095 0.000 1.209 122 P CA -1.167 61.896 63.100 -0.061 0.000 0.776 122 P CB -0.026 31.672 31.700 -0.004 0.000 0.876 123 P HA 0.162 nan 4.420 nan 0.000 0.284 123 P C -0.966 176.259 177.300 -0.124 0.000 1.258 123 P CA -0.298 62.749 63.100 -0.087 0.000 0.824 123 P CB 0.918 32.481 31.700 -0.229 0.000 1.038 124 S N 0.989 116.602 115.700 -0.145 0.000 2.422 124 S HA 0.312 4.783 4.470 0.001 0.000 0.308 124 S C 0.059 174.326 174.600 -0.555 0.000 1.097 124 S CA -0.590 57.394 58.200 -0.359 0.000 1.099 124 S CB 0.448 63.430 63.200 -0.363 0.000 0.976 124 S HN 0.186 nan 8.310 nan 0.000 0.471 125 V N 5.101 124.720 119.914 -0.492 0.000 2.364 125 V HA 0.342 4.462 4.120 0.001 0.000 0.272 125 V C -0.918 174.930 176.094 -0.410 0.000 1.036 125 V CA -0.518 61.560 62.300 -0.370 0.000 0.880 125 V CB -0.238 31.458 31.823 -0.213 0.000 0.991 125 V HN 0.797 nan 8.190 nan 0.000 0.460 126 Y N 5.728 126.038 120.300 0.017 0.000 2.335 126 Y HA 0.454 5.004 4.550 0.001 0.000 0.338 126 Y C -2.269 173.655 175.900 0.040 0.000 0.977 126 Y CA -2.914 55.202 58.100 0.027 0.000 1.114 126 Y CB 2.175 40.655 38.460 0.034 0.000 1.182 126 Y HN 0.476 nan 8.280 nan 0.000 0.463 127 P HA 0.102 nan 4.420 nan 0.000 0.286 127 P C -0.956 176.439 177.300 0.158 0.000 1.321 127 P CA -0.293 62.900 63.100 0.155 0.000 0.790 127 P CB 0.568 32.340 31.700 0.121 0.000 0.897 128 L N 3.710 125.039 121.223 0.176 0.000 2.334 128 L HA 0.463 4.803 4.340 0.001 0.000 0.286 128 L C 0.703 177.650 176.870 0.128 0.000 1.108 128 L CA -0.182 54.743 54.840 0.142 0.000 0.875 128 L CB -0.501 41.648 42.059 0.149 0.000 1.246 128 L HN 0.341 nan 8.230 nan 0.000 0.439 129 A N 4.932 127.808 122.820 0.095 0.000 2.312 129 A HA 0.878 5.198 4.320 0.001 0.000 0.328 129 A C -1.845 175.771 177.584 0.053 0.000 1.158 129 A CA -1.143 50.940 52.037 0.077 0.000 0.821 129 A CB -0.066 18.975 19.000 0.069 0.000 1.170 129 A HN 0.600 nan 8.150 nan 0.000 0.490 140 V N -0.109 119.791 119.914 -0.023 0.000 2.531 140 V HA 0.827 4.947 4.120 0.001 0.000 0.301 140 V C 0.237 176.311 176.094 -0.034 0.000 1.034 140 V CA -0.487 61.802 62.300 -0.019 0.000 0.865 140 V CB 1.647 33.463 31.823 -0.012 0.000 0.995 140 V HN 0.744 nan 8.190 nan 0.000 0.424 141 T N 6.677 121.217 114.554 -0.023 0.000 2.869 141 T HA 0.712 5.062 4.350 0.001 0.000 0.295 141 T C -0.184 174.500 174.700 -0.027 0.000 0.987 141 T CA -0.069 62.012 62.100 -0.032 0.000 1.109 141 T CB 0.671 69.541 68.868 0.005 0.000 0.932 141 T HN 0.630 nan 8.240 nan 0.000 0.518 142 L N 1.527 122.709 121.223 -0.069 0.000 2.354 142 L HA 0.889 5.229 4.340 0.001 0.000 0.264 142 L C 0.534 177.421 176.870 0.028 0.000 1.008 142 L CA -1.121 53.711 54.840 -0.014 0.000 0.819 142 L CB 2.250 44.285 42.059 -0.040 0.000 1.339 142 L HN 0.780 nan 8.230 nan 0.000 0.420 143 G N -0.682 108.238 108.800 0.201 0.000 2.798 143 G HA2 0.630 4.590 3.960 0.001 0.000 0.286 143 G HA3 0.630 4.590 3.960 0.001 0.000 0.286 143 G C -2.064 173.126 174.900 0.484 0.000 1.389 143 G CA -0.507 44.799 45.100 0.343 0.000 0.894 143 G HN 0.632 nan 8.290 nan 0.000 0.488 144 c N 0.018 118.874 118.600 0.426 0.000 2.642 144 c HA 0.634 5.204 4.570 0.001 0.000 0.344 144 c C -1.219 172.983 174.090 0.187 0.000 1.110 144 c CA -0.717 55.758 56.329 0.242 0.000 1.298 144 c CB 0.426 42.958 42.510 0.037 0.000 1.827 144 c HN 0.767 nan 8.230 nan 0.000 0.467 145 L N 6.953 128.275 121.223 0.165 0.000 2.262 145 L HA 0.689 5.029 4.340 0.001 0.000 0.288 145 L C -0.590 176.345 176.870 0.109 0.000 1.035 145 L CA 0.146 55.091 54.840 0.176 0.000 0.820 145 L CB 1.343 43.551 42.059 0.248 0.000 1.204 145 L HN 0.518 nan 8.230 nan 0.000 0.424 146 V N 5.598 125.576 119.914 0.107 0.000 2.294 146 V HA 0.507 4.628 4.120 0.001 0.000 0.272 146 V C -0.207 176.011 176.094 0.207 0.000 1.027 146 V CA -0.597 61.743 62.300 0.068 0.000 0.823 146 V CB 0.579 32.419 31.823 0.028 0.000 1.030 146 V HN 0.830 nan 8.190 nan 0.000 0.457 147 K N 2.202 122.703 120.400 0.169 0.000 2.443 147 K HA 0.879 5.200 4.320 0.001 0.000 0.251 147 K C 0.382 177.089 176.600 0.178 0.000 0.972 147 K CA -0.190 56.225 56.287 0.213 0.000 0.833 147 K CB 1.910 34.528 32.500 0.197 0.000 1.317 147 K HN 0.825 nan 8.250 nan 0.000 0.441 148 G N 0.771 109.640 108.800 0.115 0.000 2.212 148 G HA2 -0.253 3.707 3.960 0.001 0.000 0.255 148 G HA3 -0.253 3.707 3.960 0.001 0.000 0.255 148 G C -0.600 174.355 174.900 0.092 0.000 1.062 148 G CA 0.792 45.929 45.100 0.063 0.000 0.815 148 G HN 0.850 nan 8.290 nan 0.000 0.497 149 Y N -2.231 118.105 120.300 0.060 0.000 2.631 149 Y HA 0.899 5.450 4.550 0.001 0.000 0.328 149 Y C -0.349 175.718 175.900 0.278 0.000 1.118 149 Y CA -2.896 55.202 58.100 -0.004 0.000 1.206 149 Y CB 1.429 39.727 38.460 -0.269 0.000 1.337 149 Y HN 0.550 nan 8.280 nan 0.000 0.515 150 F N 1.829 121.942 119.950 0.272 0.000 2.680 150 F HA 0.496 5.023 4.527 0.001 0.000 0.315 150 F C -3.119 172.955 175.800 0.458 0.000 1.099 150 F CA -1.673 56.540 58.000 0.355 0.000 1.033 150 F CB 1.956 41.049 39.000 0.156 0.000 1.285 150 F HN 0.476 nan 8.300 nan 0.000 0.457 151 P HA 0.273 nan 4.420 nan 0.000 0.301 151 P C -1.244 176.047 177.300 -0.014 0.000 1.309 151 P CA -0.262 62.392 63.100 -0.745 0.000 0.782 151 P CB 1.265 32.419 31.700 -0.910 0.000 1.282 152 E N 0.628 120.724 120.200 -0.174 0.000 2.374 152 E HA 0.293 4.644 4.350 0.001 0.000 0.260 152 E C -1.927 174.600 176.600 -0.122 0.000 1.101 152 E CA -1.659 54.656 56.400 -0.141 0.000 0.907 152 E CB -0.150 29.299 29.700 -0.417 0.000 1.014 152 E HN 0.288 nan 8.360 nan 0.000 0.427 153 P HA 0.368 nan 4.420 nan 0.000 0.292 153 P C -1.227 176.027 177.300 -0.077 0.000 1.304 153 P CA -0.615 62.445 63.100 -0.068 0.000 0.848 153 P CB 1.301 32.956 31.700 -0.076 0.000 1.260 154 V N -0.688 119.158 119.914 -0.114 0.000 2.925 154 V HA 0.397 4.517 4.120 0.001 0.000 0.311 154 V C -0.364 175.652 176.094 -0.130 0.000 1.104 154 V CA -0.340 61.842 62.300 -0.198 0.000 0.954 154 V CB 2.358 33.873 31.823 -0.514 0.000 1.022 154 V HN 0.577 nan 8.190 nan 0.000 0.427 155 T N 3.623 118.104 114.554 -0.121 0.000 2.772 155 T HA 0.595 4.946 4.350 0.001 0.000 0.288 155 T C -0.591 174.046 174.700 -0.106 0.000 0.994 155 T CA -0.315 61.732 62.100 -0.089 0.000 0.951 155 T CB 1.295 70.118 68.868 -0.075 0.000 0.933 155 T HN 0.341 nan 8.240 nan 0.000 0.447 156 V N 4.501 124.362 119.914 -0.089 0.000 2.459 156 V HA 0.774 4.894 4.120 0.001 0.000 0.295 156 V C 0.328 176.354 176.094 -0.113 0.000 1.029 156 V CA -0.706 61.514 62.300 -0.132 0.000 0.874 156 V CB 1.747 33.509 31.823 -0.102 0.000 0.985 156 V HN 1.105 nan 8.190 nan 0.000 0.438 157 T N 0.248 114.686 114.554 -0.194 0.000 2.883 157 T HA 0.678 5.028 4.350 0.001 0.000 0.301 157 T C -1.499 173.064 174.700 -0.229 0.000 1.158 157 T CA -0.753 61.287 62.100 -0.100 0.000 1.007 157 T CB 1.694 70.537 68.868 -0.042 0.000 1.186 157 T HN 0.432 nan 8.240 nan 0.000 0.499 158 W N 1.123 122.419 121.300 -0.007 0.000 2.532 158 W HA 0.575 5.235 4.660 0.000 0.000 0.321 158 W C 0.150 176.667 176.519 -0.005 0.000 1.037 158 W CA -0.246 57.098 57.345 -0.002 0.000 1.220 158 W CB 0.961 30.421 29.460 -0.000 0.000 1.361 158 W HN 0.843 nan 8.180 nan 0.000 0.468 159 N N 1.838 120.654 118.700 0.193 0.000 2.735 159 N HA -0.264 4.476 4.740 0.001 0.000 0.248 159 N C 0.591 176.140 175.510 0.065 0.000 1.083 159 N CA 1.605 54.726 53.050 0.117 0.000 0.703 159 N CB -1.564 37.000 38.487 0.129 0.000 1.005 159 N HN 0.536 nan 8.380 nan 0.000 0.550 160 S N -4.260 111.459 115.700 0.032 0.000 2.675 160 S HA -0.249 4.221 4.470 0.001 0.000 0.258 160 S C 1.350 175.963 174.600 0.022 0.000 1.282 160 S CA 2.443 60.649 58.200 0.011 0.000 1.471 160 S CB -1.246 61.958 63.200 0.007 0.000 1.848 160 S HN 1.483 nan 8.310 nan 0.000 0.655 161 G N -0.688 108.141 108.800 0.049 0.000 3.259 161 G HA2 -0.076 3.884 3.960 0.001 0.000 0.217 161 G HA3 -0.076 3.884 3.960 0.001 0.000 0.217 161 G C 0.767 175.697 174.900 0.050 0.000 0.993 161 G CA 0.681 45.809 45.100 0.046 0.000 0.836 161 G HN 1.280 nan 8.290 nan 0.000 0.514 162 S N 0.075 115.805 115.700 0.051 0.000 2.419 162 S HA 0.162 4.632 4.470 0.001 0.000 0.235 162 S C 1.077 175.704 174.600 0.044 0.000 1.019 162 S CA 0.647 58.871 58.200 0.041 0.000 0.982 162 S CB -0.147 63.076 63.200 0.038 0.000 0.789 162 S HN 0.376 nan 8.310 nan 0.000 0.490 163 L N 1.981 123.252 121.223 0.079 0.000 2.287 163 L HA 0.407 4.747 4.340 0.001 0.000 0.280 163 L C 0.294 177.206 176.870 0.070 0.000 1.055 163 L CA -0.392 54.487 54.840 0.065 0.000 0.863 163 L CB 1.327 43.447 42.059 0.103 0.000 1.245 163 L HN 0.185 nan 8.230 nan 0.000 0.432 164 S N -0.530 115.179 115.700 0.015 0.000 2.575 164 S HA 0.128 4.598 4.470 0.001 0.000 0.230 164 S C 0.721 175.290 174.600 -0.052 0.000 1.062 164 S CA -0.213 57.990 58.200 0.004 0.000 0.913 164 S CB 0.740 63.942 63.200 0.004 0.000 0.837 164 S HN 0.503 nan 8.310 nan 0.000 0.487 165 S N 0.595 116.254 115.700 -0.068 0.000 2.562 165 S HA 0.525 4.995 4.470 0.001 0.000 0.275 165 S C 1.125 175.636 174.600 -0.149 0.000 1.281 165 S CA 0.194 58.333 58.200 -0.100 0.000 1.045 165 S CB 1.189 64.347 63.200 -0.071 0.000 0.962 165 S HN 0.672 nan 8.310 nan 0.000 0.503 166 G N 1.143 109.823 108.800 -0.200 0.000 2.179 166 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 166 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 166 G C 0.057 174.759 174.900 -0.331 0.000 0.977 166 G CA 0.102 45.062 45.100 -0.233 0.000 0.641 166 G HN 0.665 nan 8.290 nan 0.000 0.533 167 V N 0.329 120.034 119.914 -0.348 0.000 2.644 167 V HA 0.678 4.799 4.120 0.001 0.000 0.295 167 V C 0.124 175.966 176.094 -0.420 0.000 1.053 167 V CA -0.459 61.667 62.300 -0.290 0.000 0.987 167 V CB 1.571 33.333 31.823 -0.103 0.000 1.006 167 V HN 0.407 nan 8.190 nan 0.000 0.472 168 H N 0.839 119.854 119.070 -0.093 0.000 3.108 168 H HA 0.428 4.985 4.556 0.001 0.000 0.329 168 H C -0.607 174.525 175.328 -0.327 0.000 0.978 168 H CA -0.359 55.516 56.048 -0.288 0.000 1.413 168 H CB 1.556 31.048 29.762 -0.450 0.000 1.670 168 H HN 0.601 nan 8.280 nan 0.000 0.512 169 T N 4.637 119.100 114.554 -0.151 0.000 2.770 169 T HA 0.267 4.617 4.350 0.001 0.000 0.297 169 T C -0.223 174.401 174.700 -0.127 0.000 0.997 169 T CA -0.616 61.474 62.100 -0.016 0.000 0.949 169 T CB -0.097 68.813 68.868 0.070 0.000 0.941 169 T HN 0.244 nan 8.240 nan 0.000 0.457 170 F N 4.971 125.003 119.950 0.135 0.000 2.429 170 F HA 0.330 4.857 4.527 0.001 0.000 0.348 170 F C -1.338 174.522 175.800 0.100 0.000 1.109 170 F CA -2.426 55.637 58.000 0.106 0.000 1.232 170 F CB 0.076 39.133 39.000 0.094 0.000 1.157 170 F HN 0.320 nan 8.300 nan 0.000 0.564 171 P HA 0.035 nan 4.420 nan 0.000 0.265 171 P C -0.582 176.835 177.300 0.195 0.000 1.187 171 P CA -0.217 62.981 63.100 0.164 0.000 0.766 171 P CB 0.518 32.297 31.700 0.132 0.000 0.820 172 A N 3.157 126.077 122.820 0.167 0.000 2.466 172 A HA 0.333 4.653 4.320 0.001 0.000 0.238 172 A C 0.008 177.743 177.584 0.252 0.000 1.074 172 A CA -0.141 52.022 52.037 0.210 0.000 0.774 172 A CB 0.064 19.139 19.000 0.124 0.000 1.015 172 A HN 0.400 nan 8.150 nan 0.000 0.498 173 V N 2.674 122.758 119.914 0.283 0.000 2.540 173 V HA 0.330 4.450 4.120 0.001 0.000 0.302 173 V C -0.346 175.852 176.094 0.173 0.000 1.035 173 V CA -0.589 61.841 62.300 0.216 0.000 0.873 173 V CB 1.421 33.316 31.823 0.120 0.000 0.992 173 V HN 0.834 nan 8.190 nan 0.000 0.428 174 L N 4.304 125.556 121.223 0.049 0.000 2.349 174 L HA 0.659 5.000 4.340 0.001 0.000 0.275 174 L C -0.288 176.479 176.870 -0.172 0.000 1.115 174 L CA 0.603 55.260 54.840 -0.305 0.000 0.820 174 L CB 1.138 42.990 42.059 -0.346 0.000 1.135 174 L HN 0.831 nan 8.230 nan 0.000 0.445 175 Q N 2.816 122.490 119.800 -0.209 0.000 2.331 175 Q HA 0.387 4.727 4.340 0.001 0.000 0.249 175 Q C -0.588 175.329 176.000 -0.138 0.000 0.913 175 Q CA -0.049 55.680 55.803 -0.124 0.000 0.874 175 Q CB 1.503 30.198 28.738 -0.071 0.000 1.384 175 Q HN 0.652 nan 8.270 nan 0.000 0.427 176 S N 4.048 119.676 115.700 -0.120 0.000 3.608 176 S HA -0.215 4.256 4.470 0.001 0.000 0.382 176 S C -0.037 174.465 174.600 -0.164 0.000 0.945 176 S CA 1.186 59.316 58.200 -0.117 0.000 1.256 176 S CB -1.477 61.672 63.200 -0.085 0.000 0.913 176 S HN 0.966 nan 8.310 nan 0.000 0.518 177 D N -1.797 118.474 120.400 -0.215 0.000 2.880 177 D HA -0.186 4.455 4.640 0.001 0.000 0.198 177 D C -0.094 175.986 176.300 -0.367 0.000 1.059 177 D CA 1.837 55.647 54.000 -0.318 0.000 1.019 177 D CB -0.340 40.277 40.800 -0.306 0.000 1.112 177 D HN 0.485 nan 8.370 nan 0.000 0.424 178 L N -0.242 120.816 121.223 -0.274 0.000 2.341 178 L HA 0.534 4.874 4.340 0.001 0.000 0.267 178 L C 0.017 176.694 176.870 -0.322 0.000 1.009 178 L CA -0.639 54.070 54.840 -0.219 0.000 0.819 178 L CB 0.933 42.921 42.059 -0.118 0.000 1.323 178 L HN -0.104 nan 8.230 nan 0.000 0.425 179 Y N 0.045 120.171 120.300 -0.289 0.000 2.376 179 Y HA 0.560 5.110 4.550 0.001 0.000 0.325 179 Y C 0.531 176.195 175.900 -0.392 0.000 1.199 179 Y CA -0.197 57.635 58.100 -0.446 0.000 1.206 179 Y CB 1.888 39.804 38.460 -0.906 0.000 1.229 179 Y HN 0.440 nan 8.280 nan 0.000 0.480 180 T N 4.254 118.846 114.554 0.065 0.000 2.916 180 T HA 0.622 4.972 4.350 0.001 0.000 0.298 180 T C -1.608 173.232 174.700 0.233 0.000 1.031 180 T CA -0.648 61.540 62.100 0.148 0.000 0.993 180 T CB 1.216 70.144 68.868 0.100 0.000 1.045 180 T HN 0.545 nan 8.240 nan 0.000 0.454 181 L N 2.510 123.908 121.223 0.293 0.000 2.434 181 L HA 0.858 5.198 4.340 0.001 0.000 0.260 181 L C -0.930 176.082 176.870 0.236 0.000 0.983 181 L CA -0.383 54.625 54.840 0.280 0.000 0.820 181 L CB 2.070 44.328 42.059 0.331 0.000 1.361 181 L HN 0.792 nan 8.230 nan 0.000 0.410 182 S N 1.531 117.391 115.700 0.267 0.000 2.599 182 S HA 0.840 5.311 4.470 0.001 0.000 0.287 182 S C -0.881 174.001 174.600 0.469 0.000 1.105 182 S CA -0.705 57.664 58.200 0.282 0.000 0.899 182 S CB 1.817 65.099 63.200 0.137 0.000 1.100 182 S HN 0.698 nan 8.310 nan 0.000 0.482 183 S N 0.927 116.903 115.700 0.459 0.000 2.619 183 S HA 0.725 5.195 4.470 0.001 0.000 0.280 183 S C -0.855 174.122 174.600 0.629 0.000 1.150 183 S CA -0.481 58.047 58.200 0.548 0.000 0.978 183 S CB 1.074 64.553 63.200 0.464 0.000 1.041 183 S HN 1.313 nan 8.310 nan 0.000 0.485 184 S N 2.916 118.924 115.700 0.513 0.000 2.568 184 S HA 0.879 5.350 4.470 0.001 0.000 0.302 184 S C -0.877 173.671 174.600 -0.086 0.000 1.082 184 S CA -0.738 57.626 58.200 0.273 0.000 1.009 184 S CB 1.665 65.073 63.200 0.346 0.000 1.069 184 S HN 0.963 nan 8.310 nan 0.000 0.500 185 V N 1.645 121.308 119.914 -0.419 0.000 2.760 185 V HA 0.709 4.830 4.120 0.001 0.000 0.309 185 V C -1.140 174.741 176.094 -0.355 0.000 1.077 185 V CA -0.219 61.702 62.300 -0.633 0.000 0.910 185 V CB 2.410 33.374 31.823 -1.431 0.000 1.008 185 V HN 1.146 nan 8.190 nan 0.000 0.424 186 T N 5.996 120.407 114.554 -0.238 0.000 2.791 186 T HA 0.648 4.998 4.350 0.001 0.000 0.288 186 T C -0.534 174.087 174.700 -0.132 0.000 0.999 186 T CA -0.383 61.635 62.100 -0.137 0.000 0.952 186 T CB 1.176 70.006 68.868 -0.063 0.000 0.938 186 T HN 0.970 nan 8.240 nan 0.000 0.444 187 V N 1.592 121.439 119.914 -0.111 0.000 2.864 187 V HA 0.769 4.890 4.120 0.001 0.000 0.314 187 V C -3.035 173.029 176.094 -0.050 0.000 1.073 187 V CA -3.464 58.786 62.300 -0.082 0.000 0.956 187 V CB 1.568 33.341 31.823 -0.084 0.000 1.023 187 V HN 0.433 nan 8.190 nan 0.000 0.435 188 P HA 0.199 nan 4.420 nan 0.000 0.267 188 P C 0.912 178.201 177.300 -0.018 0.000 1.200 188 P CA 0.285 63.371 63.100 -0.023 0.000 0.772 188 P CB 0.685 32.374 31.700 -0.018 0.000 0.855 189 S N 0.598 116.291 115.700 -0.013 0.000 2.420 189 S HA -0.166 4.304 4.470 0.001 0.000 0.237 189 S C 1.771 176.368 174.600 -0.005 0.000 1.023 189 S CA 1.798 59.994 58.200 -0.008 0.000 0.991 189 S CB -0.655 62.542 63.200 -0.005 0.000 0.792 189 S HN 0.506 nan 8.310 nan 0.000 0.488 190 S N 2.073 117.770 115.700 -0.005 0.000 2.335 190 S HA -0.039 4.431 4.470 0.001 0.000 0.216 190 S C -1.164 173.436 174.600 -0.000 0.000 1.032 190 S CA 0.950 59.149 58.200 -0.002 0.000 1.000 190 S CB -1.481 61.717 63.200 -0.002 0.000 0.928 190 S HN 0.506 nan 8.310 nan 0.000 0.434 191 P HA 0.150 nan 4.420 nan 0.000 0.286 191 P C -0.280 177.022 177.300 0.004 0.000 1.577 191 P CA 0.637 63.737 63.100 0.001 0.000 0.805 191 P CB -0.165 31.533 31.700 -0.003 0.000 1.706 192 R N 0.425 120.928 120.500 0.005 0.000 2.808 192 R HA 0.222 4.563 4.340 0.001 0.000 0.254 192 R C -2.738 173.568 176.300 0.011 0.000 1.145 192 R CA -1.233 54.873 56.100 0.011 0.000 1.066 192 R CB 0.984 31.288 30.300 0.005 0.000 1.268 192 R HN -0.137 nan 8.270 nan 0.000 0.447 193 P HA 0.059 nan 4.420 nan 0.000 0.255 193 P C 0.884 178.196 177.300 0.021 0.000 1.301 193 P CA 0.266 63.379 63.100 0.022 0.000 0.817 193 P CB 0.459 32.173 31.700 0.024 0.000 1.259 194 S N -1.367 114.342 115.700 0.016 0.000 2.368 194 S HA -0.088 4.383 4.470 0.001 0.000 0.224 194 S C 0.800 175.411 174.600 0.017 0.000 1.029 194 S CA 0.876 59.084 58.200 0.014 0.000 0.988 194 S CB -0.582 62.624 63.200 0.010 0.000 0.838 194 S HN 0.079 nan 8.310 nan 0.000 0.462 195 E N 1.826 122.037 120.200 0.018 0.000 2.151 195 E HA 0.485 4.836 4.350 0.001 0.000 0.275 195 E C -0.821 175.798 176.600 0.033 0.000 0.936 195 E CA -0.193 56.220 56.400 0.022 0.000 0.777 195 E CB 1.428 31.139 29.700 0.018 0.000 1.108 195 E HN 0.149 nan 8.360 nan 0.000 0.401 196 T N 1.962 116.539 114.554 0.038 0.000 2.902 196 T HA 0.188 4.539 4.350 0.001 0.000 0.301 196 T C -0.216 174.528 174.700 0.074 0.000 1.012 196 T CA -0.068 62.063 62.100 0.052 0.000 1.151 196 T CB 0.220 69.115 68.868 0.046 0.000 0.946 196 T HN 0.096 nan 8.240 nan 0.000 0.542 197 V N 4.396 124.372 119.914 0.103 0.000 2.444 197 V HA 0.452 4.572 4.120 0.001 0.000 0.294 197 V C 0.226 176.452 176.094 0.219 0.000 1.022 197 V CA -0.687 61.715 62.300 0.171 0.000 0.850 197 V CB 2.072 33.993 31.823 0.165 0.000 0.992 197 V HN 0.978 nan 8.190 nan 0.000 0.426 198 T N 3.285 117.974 114.554 0.226 0.000 2.887 198 T HA 0.346 4.697 4.350 0.001 0.000 0.288 198 T C -0.648 174.050 174.700 -0.002 0.000 1.021 198 T CA -0.361 61.806 62.100 0.113 0.000 1.000 198 T CB 1.637 70.527 68.868 0.037 0.000 1.034 198 T HN 0.781 nan 8.240 nan 0.000 0.467 199 c N 4.083 122.523 118.600 -0.268 0.000 2.264 199 c HA 0.609 5.179 4.570 0.001 0.000 0.324 199 c C -0.429 173.405 174.090 -0.426 0.000 1.267 199 c CA -0.851 55.027 56.329 -0.752 0.000 1.618 199 c CB -1.739 40.295 42.510 -0.793 0.000 2.278 199 c HN 0.888 nan 8.230 nan 0.000 0.499 200 N N 3.928 122.384 118.700 -0.408 0.000 2.425 200 N HA 0.641 5.381 4.740 0.001 0.000 0.268 200 N C -1.069 174.294 175.510 -0.245 0.000 0.991 200 N CA -0.387 52.519 53.050 -0.240 0.000 0.931 200 N CB 1.805 40.197 38.487 -0.158 0.000 1.130 200 N HN 0.493 nan 8.380 nan 0.000 0.493 201 V N 0.708 120.506 119.914 -0.193 0.000 2.656 201 V HA 0.896 5.016 4.120 0.001 0.000 0.307 201 V C -0.588 175.429 176.094 -0.129 0.000 1.051 201 V CA -0.875 61.319 62.300 -0.177 0.000 0.893 201 V CB 1.662 33.371 31.823 -0.191 0.000 0.999 201 V HN 0.776 nan 8.190 nan 0.000 0.426 202 A N 2.436 125.186 122.820 -0.116 0.000 2.381 202 A HA 0.690 5.010 4.320 0.001 0.000 0.299 202 A C -1.000 176.548 177.584 -0.060 0.000 1.049 202 A CA -0.463 51.527 52.037 -0.079 0.000 0.715 202 A CB 1.127 20.082 19.000 -0.075 0.000 1.222 202 A HN 0.970 nan 8.150 nan 0.000 0.428 203 H N 5.883 124.865 119.070 -0.148 0.000 2.736 203 H HA 0.261 4.818 4.556 0.001 0.000 0.271 203 H C -1.980 173.294 175.328 -0.090 0.000 1.184 203 H CA -1.847 54.109 56.048 -0.154 0.000 1.378 203 H CB 1.657 31.322 29.762 -0.163 0.000 1.428 203 H HN 0.482 nan 8.280 nan 0.000 0.500 204 P HA -0.226 nan 4.420 nan 0.000 0.216 204 P C 1.338 178.491 177.300 -0.245 0.000 1.157 204 P CA 1.727 64.700 63.100 -0.212 0.000 0.880 204 P CB 0.094 31.683 31.700 -0.184 0.000 0.791 205 A N 0.050 122.602 122.820 -0.447 0.000 2.194 205 A HA -0.122 4.198 4.320 0.001 0.000 0.220 205 A C 1.779 179.314 177.584 -0.083 0.000 1.162 205 A CA 2.027 53.889 52.037 -0.292 0.000 0.674 205 A CB -1.098 17.686 19.000 -0.359 0.000 0.789 205 A HN 0.475 nan 8.150 nan 0.000 0.470 206 S N -2.103 113.590 115.700 -0.012 0.000 3.073 206 S HA 0.272 4.742 4.470 0.001 0.000 0.252 206 S C 0.377 175.010 174.600 0.056 0.000 0.953 206 S CA 0.677 58.936 58.200 0.099 0.000 1.105 206 S CB -0.988 62.356 63.200 0.239 0.000 1.070 206 S HN 1.561 nan 8.310 nan 0.000 0.574 207 S N 0.025 115.726 115.700 0.002 0.000 3.427 207 S HA -0.186 4.284 4.470 0.001 0.000 0.373 207 S C 0.205 174.808 174.600 0.006 0.000 0.973 207 S CA 1.030 59.225 58.200 -0.008 0.000 1.218 207 S CB -2.876 60.319 63.200 -0.009 0.000 0.912 207 S HN 0.725 nan 8.310 nan 0.000 0.483 208 T N 1.270 115.839 114.554 0.025 0.000 2.875 208 T HA 0.697 5.048 4.350 0.001 0.000 0.284 208 T C -0.114 174.577 174.700 -0.014 0.000 0.995 208 T CA -0.568 61.542 62.100 0.017 0.000 1.060 208 T CB 1.560 70.456 68.868 0.046 0.000 0.967 208 T HN 0.532 nan 8.240 nan 0.000 0.476 209 K N 2.150 122.531 120.400 -0.032 0.000 2.616 209 K HA 0.531 4.852 4.320 0.001 0.000 0.255 209 K C -2.035 174.531 176.600 -0.057 0.000 0.995 209 K CA -0.534 55.724 56.287 -0.050 0.000 0.860 209 K CB 1.005 33.479 32.500 -0.043 0.000 1.264 209 K HN 0.390 nan 8.250 nan 0.000 0.451 210 V N 3.287 123.153 119.914 -0.079 0.000 2.588 210 V HA 0.493 4.613 4.120 0.001 0.000 0.304 210 V C -0.951 175.085 176.094 -0.096 0.000 1.042 210 V CA -0.868 61.383 62.300 -0.082 0.000 0.877 210 V CB 2.040 33.805 31.823 -0.097 0.000 0.996 210 V HN 0.757 nan 8.190 nan 0.000 0.425 211 D N 3.665 124.019 120.400 -0.076 0.000 2.467 211 D HA 0.258 4.898 4.640 0.001 0.000 0.220 211 D C -0.318 175.942 176.300 -0.066 0.000 1.103 211 D CA -0.541 53.413 54.000 -0.077 0.000 0.886 211 D CB 1.997 42.768 40.800 -0.048 0.000 1.025 211 D HN 0.296 nan 8.370 nan 0.000 0.514 212 K N 2.330 122.674 120.400 -0.093 0.000 2.257 212 K HA 0.073 4.394 4.320 0.001 0.000 0.270 212 K C -0.131 176.455 176.600 -0.023 0.000 1.098 212 K CA -0.604 55.648 56.287 -0.058 0.000 0.943 212 K CB 0.437 32.890 32.500 -0.077 0.000 1.316 212 K HN 0.098 nan 8.250 nan 0.000 0.447 213 K N 5.597 126.006 120.400 0.014 0.000 2.383 213 K HA 0.074 4.395 4.320 0.001 0.000 0.286 213 K C -0.271 176.379 176.600 0.082 0.000 1.051 213 K CA -0.413 55.906 56.287 0.053 0.000 0.974 213 K CB 0.409 32.936 32.500 0.044 0.000 0.968 213 K HN 0.472 nan 8.250 nan 0.000 0.475 214 I N 6.311 126.963 120.570 0.136 0.000 2.357 214 I HA 0.008 4.179 4.170 0.001 0.000 0.300 214 I C 0.249 176.429 176.117 0.104 0.000 1.159 214 I CA 0.038 61.428 61.300 0.149 0.000 1.339 214 I CB -0.153 37.985 38.000 0.230 0.000 1.458 214 I HN 0.320 nan 8.210 nan 0.000 0.577 215 V N 7.664 127.626 119.914 0.079 0.000 2.547 215 V HA 0.715 4.836 4.120 0.001 0.000 0.299 215 V C -0.203 175.923 176.094 0.053 0.000 1.040 215 V CA -0.140 62.196 62.300 0.059 0.000 0.913 215 V CB 1.886 33.738 31.823 0.048 0.000 0.992 215 V HN 1.021 nan 8.190 nan 0.000 0.449 216 N N 0.000 118.726 118.700 0.043 0.000 1.763 216 N HA 0.000 4.740 4.740 0.001 0.000 0.220 216 N CA 0.000 53.071 53.050 0.036 0.000 0.885 216 N CB 0.000 38.510 38.487 0.039 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667