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 1uw6_1_O DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.379 176.600 -0.368 0.000 1.382 0 E CA 0.000 56.163 56.400 -0.394 0.000 0.976 0 E CB 0.000 29.554 29.700 -0.243 0.000 0.812 1 F N 1.182 121.165 119.950 0.055 0.000 2.399 1 F HA 0.445 4.972 4.527 0.000 0.000 0.334 1 F C 0.978 176.773 175.800 -0.008 0.000 1.097 1 F CA -0.991 57.011 58.000 0.003 0.000 1.076 1 F CB 0.741 39.715 39.000 -0.043 0.000 1.162 1 F HN 0.110 nan 8.300 nan 0.000 0.495 2 D N 0.619 121.112 120.400 0.154 0.000 2.478 2 D HA 0.340 4.980 4.640 0.000 0.000 0.263 2 D C 0.958 177.266 176.300 0.013 0.000 1.153 2 D CA -0.715 53.328 54.000 0.071 0.000 1.038 2 D CB 0.608 41.429 40.800 0.036 0.000 1.120 2 D HN 0.418 nan 8.370 nan 0.000 0.564 3 R N -0.460 120.031 120.500 -0.015 0.000 2.091 3 R HA -0.116 4.224 4.340 0.000 0.000 0.238 3 R C 2.142 178.392 176.300 -0.084 0.000 1.136 3 R CA 1.915 57.975 56.100 -0.066 0.000 0.959 3 R CB -0.647 29.631 30.300 -0.037 0.000 0.856 3 R HN 0.601 nan 8.270 nan 0.000 0.437 4 A N 1.364 124.157 122.820 -0.045 0.000 1.883 4 A HA -0.232 4.088 4.320 0.000 0.000 0.217 4 A C 1.586 179.153 177.584 -0.029 0.000 1.186 4 A CA 2.026 54.041 52.037 -0.037 0.000 0.624 4 A CB -0.497 18.481 19.000 -0.038 0.000 0.822 4 A HN 0.227 nan 8.150 nan 0.000 0.444 5 D N -0.096 120.289 120.400 -0.024 0.000 2.117 5 D HA -0.108 4.532 4.640 0.000 0.000 0.197 5 D C 1.885 178.109 176.300 -0.125 0.000 0.987 5 D CA 1.244 55.245 54.000 0.002 0.000 0.829 5 D CB -0.372 40.492 40.800 0.107 0.000 0.961 5 D HN 0.540 nan 8.370 nan 0.000 0.460 6 I N 0.463 120.858 120.570 -0.292 0.000 2.179 6 I HA -0.241 3.930 4.170 0.000 0.000 0.242 6 I C 2.391 178.273 176.117 -0.392 0.000 1.088 6 I CA 0.788 61.732 61.300 -0.594 0.000 1.357 6 I CB -0.117 37.323 38.000 -0.933 0.000 1.051 6 I HN -0.049 nan 8.210 nan 0.000 0.409 7 L N -0.974 120.110 121.223 -0.232 0.000 2.109 7 L HA -0.214 4.126 4.340 0.000 0.000 0.207 7 L C 2.609 179.444 176.870 -0.057 0.000 1.086 7 L CA 1.121 55.879 54.840 -0.137 0.000 0.760 7 L CB -0.701 41.306 42.059 -0.086 0.000 0.910 7 L HN 0.205 nan 8.230 nan 0.000 0.437 8 Y N 1.508 121.725 120.300 -0.137 0.000 2.097 8 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 8 Y C 2.501 178.335 175.900 -0.110 0.000 1.152 8 Y CA 1.901 59.939 58.100 -0.102 0.000 1.136 8 Y CB -0.311 38.100 38.460 -0.083 0.000 0.975 8 Y HN 0.222 nan 8.280 nan 0.000 0.498 9 N N 0.515 119.126 118.700 -0.150 0.000 2.104 9 N HA -0.204 4.536 4.740 0.000 0.000 0.190 9 N C 2.026 177.404 175.510 -0.220 0.000 1.024 9 N CA 1.937 54.844 53.050 -0.238 0.000 0.853 9 N CB -0.560 37.793 38.487 -0.223 0.000 1.008 9 N HN 0.470 nan 8.380 nan 0.000 0.424 10 I N 0.802 121.261 120.570 -0.185 0.000 2.142 10 I HA -0.241 3.929 4.170 0.000 0.000 0.240 10 I C 2.671 178.720 176.117 -0.114 0.000 1.078 10 I CA 0.950 62.178 61.300 -0.120 0.000 1.343 10 I CB -0.164 37.776 38.000 -0.100 0.000 1.046 10 I HN 0.121 nan 8.210 nan 0.000 0.405 11 R N 0.509 120.927 120.500 -0.136 0.000 2.081 11 R HA -0.200 4.141 4.340 0.000 0.000 0.235 11 R C 2.285 178.484 176.300 -0.170 0.000 1.131 11 R CA 1.447 57.472 56.100 -0.125 0.000 0.960 11 R CB -0.073 30.166 30.300 -0.102 0.000 0.856 11 R HN 0.374 nan 8.270 nan 0.000 0.436 12 Q N -0.567 119.052 119.800 -0.301 0.000 2.230 12 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 12 Q C 1.270 177.159 176.000 -0.186 0.000 0.963 12 Q CA 1.794 57.407 55.803 -0.317 0.000 0.866 12 Q CB 0.391 28.780 28.738 -0.583 0.000 0.931 12 Q HN 0.486 nan 8.270 nan 0.000 0.452 13 T N -2.666 111.798 114.554 -0.150 0.000 3.228 13 T HA 0.157 4.507 4.350 0.000 0.000 0.278 13 T C 0.386 175.057 174.700 -0.048 0.000 1.014 13 T CA -0.245 61.803 62.100 -0.087 0.000 0.904 13 T CB 0.029 68.849 68.868 -0.079 0.000 1.110 13 T HN 0.070 nan 8.240 nan 0.000 0.541 14 S N 2.352 118.024 115.700 -0.047 0.000 2.465 14 S HA 0.349 4.819 4.470 0.000 0.000 0.280 14 S C 0.149 174.757 174.600 0.013 0.000 1.232 14 S CA -0.826 57.369 58.200 -0.007 0.000 1.066 14 S CB 0.288 63.481 63.200 -0.012 0.000 0.929 14 S HN 0.259 nan 8.310 nan 0.000 0.494 15 R N 3.923 124.446 120.500 0.038 0.000 2.790 15 R HA 0.272 4.612 4.340 0.000 0.000 0.274 15 R C -2.329 174.034 176.300 0.104 0.000 1.334 15 R CA -2.009 54.120 56.100 0.048 0.000 1.543 15 R CB 0.476 30.791 30.300 0.025 0.000 1.154 15 R HN 0.537 nan 8.270 nan 0.000 0.601 16 P HA 0.006 nan 4.420 nan 0.000 0.233 16 P C 0.231 177.683 177.300 0.253 0.000 1.167 16 P CA 0.677 63.883 63.100 0.177 0.000 0.770 16 P CB 0.483 32.236 31.700 0.088 0.000 0.837 17 D N -1.173 119.344 120.400 0.194 0.000 2.349 17 D HA 0.073 4.713 4.640 0.000 0.000 0.214 17 D C 0.035 176.467 176.300 0.220 0.000 1.063 17 D CA 0.355 54.481 54.000 0.209 0.000 0.847 17 D CB 0.641 41.510 40.800 0.114 0.000 0.933 17 D HN 0.017 nan 8.370 nan 0.000 0.513 18 V N 2.395 122.394 119.914 0.142 0.000 2.334 18 V HA 0.240 4.360 4.120 0.000 0.000 0.281 18 V C 0.453 176.319 176.094 -0.381 0.000 1.016 18 V CA -0.980 61.293 62.300 -0.044 0.000 0.832 18 V CB 2.129 33.925 31.823 -0.046 0.000 0.999 18 V HN 0.025 nan 8.190 nan 0.000 0.439 19 I N 8.226 128.442 120.570 -0.590 0.000 2.668 19 I HA 0.167 4.337 4.170 0.000 0.000 0.285 19 I C -1.335 174.273 176.117 -0.850 0.000 1.168 19 I CA -1.287 59.233 61.300 -1.299 0.000 1.424 19 I CB 1.427 38.880 38.000 -0.912 0.000 1.377 19 I HN 0.493 nan 8.210 nan 0.000 0.560 20 P HA 0.048 nan 4.420 nan 0.000 0.228 20 P C -0.183 176.935 177.300 -0.303 0.000 1.748 20 P CA -0.169 62.685 63.100 -0.411 0.000 0.909 20 P CB -0.588 30.970 31.700 -0.237 0.000 1.882 21 T N 1.539 115.910 114.554 -0.305 0.000 2.867 21 T HA 0.049 4.399 4.350 0.000 0.000 0.297 21 T C 0.264 174.893 174.700 -0.118 0.000 0.989 21 T CA 0.662 62.644 62.100 -0.197 0.000 1.159 21 T CB -0.001 68.758 68.868 -0.182 0.000 0.928 21 T HN 0.254 nan 8.240 nan 0.000 0.538 22 Q N 2.786 122.538 119.800 -0.081 0.000 2.394 22 Q HA 0.443 4.783 4.340 0.000 0.000 0.259 22 Q C 0.180 176.160 176.000 -0.034 0.000 1.021 22 Q CA -0.592 55.182 55.803 -0.049 0.000 0.805 22 Q CB 0.762 29.481 28.738 -0.032 0.000 1.226 22 Q HN 0.612 nan 8.270 nan 0.000 0.476 23 R N 2.700 123.182 120.500 -0.030 0.000 3.531 23 R HA -0.210 4.130 4.340 0.000 0.000 0.280 23 R C -1.110 175.179 176.300 -0.018 0.000 1.130 23 R CA 1.068 57.156 56.100 -0.020 0.000 0.757 23 R CB -1.863 28.428 30.300 -0.014 0.000 1.218 23 R HN 0.958 nan 8.270 nan 0.000 0.454 24 D N -2.617 117.768 120.400 -0.024 0.000 3.017 24 D HA -0.201 4.439 4.640 0.000 0.000 0.220 24 D C -0.440 175.851 176.300 -0.014 0.000 1.141 24 D CA 1.660 55.650 54.000 -0.017 0.000 0.848 24 D CB -0.996 39.799 40.800 -0.008 0.000 1.102 24 D HN 0.679 nan 8.370 nan 0.000 0.427 25 R N 0.375 120.862 120.500 -0.022 0.000 2.711 25 R HA 0.549 4.890 4.340 0.000 0.000 0.284 25 R C -2.352 173.932 176.300 -0.026 0.000 0.968 25 R CA -1.707 54.384 56.100 -0.015 0.000 0.924 25 R CB 1.691 31.986 30.300 -0.009 0.000 1.162 25 R HN -0.123 nan 8.270 nan 0.000 0.465 26 P HA -0.014 nan 4.420 nan 0.000 0.268 26 P C -0.299 176.987 177.300 -0.023 0.000 1.205 26 P CA -0.165 62.922 63.100 -0.020 0.000 0.771 26 P CB 0.583 32.291 31.700 0.013 0.000 0.858 27 V N 2.717 122.597 119.914 -0.057 0.000 2.446 27 V HA 0.142 4.262 4.120 0.000 0.000 0.276 27 V C 1.131 177.266 176.094 0.070 0.000 1.030 27 V CA -0.012 62.277 62.300 -0.017 0.000 1.033 27 V CB -0.258 31.496 31.823 -0.114 0.000 0.993 27 V HN 0.681 nan 8.190 nan 0.000 0.477 28 A N 6.404 129.287 122.820 0.104 0.000 2.376 28 A HA 0.561 4.882 4.320 0.000 0.000 0.298 28 A C -0.235 177.466 177.584 0.195 0.000 1.271 28 A CA -0.240 51.871 52.037 0.124 0.000 0.926 28 A CB 0.095 19.154 19.000 0.098 0.000 1.141 28 A HN 0.645 nan 8.150 nan 0.000 0.539 29 V N 2.976 123.006 119.914 0.193 0.000 2.435 29 V HA 0.422 4.542 4.120 0.000 0.000 0.290 29 V C 0.374 176.586 176.094 0.197 0.000 1.030 29 V CA -0.311 62.137 62.300 0.247 0.000 0.881 29 V CB 1.749 33.690 31.823 0.195 0.000 0.983 29 V HN 0.846 nan 8.190 nan 0.000 0.445 30 S N 3.455 119.286 115.700 0.218 0.000 2.451 30 S HA 0.781 5.251 4.470 0.000 0.000 0.301 30 S C -0.481 174.218 174.600 0.165 0.000 1.116 30 S CA -0.568 57.729 58.200 0.160 0.000 1.093 30 S CB 1.701 64.983 63.200 0.136 0.000 1.017 30 S HN 0.515 nan 8.310 nan 0.000 0.482 31 V N 1.627 121.616 119.914 0.125 0.000 2.789 31 V HA 0.890 5.010 4.120 0.000 0.000 0.311 31 V C -0.319 175.820 176.094 0.075 0.000 1.073 31 V CA -0.704 61.663 62.300 0.111 0.000 0.921 31 V CB 1.896 33.779 31.823 0.102 0.000 1.009 31 V HN 0.796 nan 8.190 nan 0.000 0.426 32 S N 3.518 119.256 115.700 0.064 0.000 2.562 32 S HA 0.677 5.147 4.470 0.000 0.000 0.274 32 S C -1.539 173.061 174.600 0.000 0.000 1.160 32 S CA -0.567 57.653 58.200 0.033 0.000 0.933 32 S CB 1.081 64.318 63.200 0.062 0.000 1.100 32 S HN 0.670 nan 8.310 nan 0.000 0.468 33 L N 4.818 125.970 121.223 -0.118 0.000 2.282 33 L HA 0.591 4.931 4.340 0.000 0.000 0.288 33 L C -0.168 176.498 176.870 -0.340 0.000 1.033 33 L CA -0.860 53.796 54.840 -0.305 0.000 0.807 33 L CB 1.366 42.970 42.059 -0.758 0.000 1.209 33 L HN 0.490 nan 8.230 nan 0.000 0.423 34 K N 4.473 124.776 120.400 -0.162 0.000 2.334 34 K HA 0.392 4.712 4.320 0.000 0.000 0.265 34 K C -0.738 175.739 176.600 -0.205 0.000 1.039 34 K CA -0.441 55.788 56.287 -0.096 0.000 0.920 34 K CB 0.967 33.542 32.500 0.125 0.000 1.160 34 K HN 0.222 nan 8.250 nan 0.000 0.451 35 F N 2.770 122.744 119.950 0.041 0.000 2.495 35 F HA 0.043 4.570 4.527 0.000 0.000 0.365 35 F C 1.743 177.632 175.800 0.148 0.000 1.090 35 F CA -0.213 57.855 58.000 0.114 0.000 1.235 35 F CB 0.436 39.471 39.000 0.059 0.000 1.119 35 F HN 0.351 nan 8.300 nan 0.000 0.562 36 I N 0.943 121.647 120.570 0.223 0.000 3.565 36 I HA 0.129 4.299 4.170 0.000 0.000 0.287 36 I C 0.394 176.379 176.117 -0.220 0.000 1.193 36 I CA 0.656 61.918 61.300 -0.064 0.000 1.402 36 I CB -0.399 37.441 38.000 -0.266 0.000 1.284 36 I HN 0.477 nan 8.210 nan 0.000 0.454 37 N N 0.252 118.964 118.700 0.019 0.000 2.598 37 N HA 0.466 5.206 4.740 0.000 0.000 0.263 37 N C -1.540 174.096 175.510 0.210 0.000 1.254 37 N CA -0.319 52.680 53.050 -0.084 0.000 0.863 37 N CB 3.156 41.589 38.487 -0.091 0.000 1.586 37 N HN -0.142 nan 8.380 nan 0.000 0.491 38 I N 2.974 123.673 120.570 0.216 0.000 2.411 38 I HA 0.292 4.462 4.170 0.000 0.000 0.284 38 I C 1.072 177.265 176.117 0.126 0.000 1.012 38 I CA -0.300 61.039 61.300 0.064 0.000 1.119 38 I CB 1.745 39.607 38.000 -0.231 0.000 1.261 38 I HN 0.434 nan 8.210 nan 0.000 0.448 39 L N 4.354 125.633 121.223 0.093 0.000 2.408 39 L HA 0.360 4.700 4.340 0.000 0.000 0.215 39 L C 0.659 177.629 176.870 0.167 0.000 1.081 39 L CA 0.536 55.460 54.840 0.139 0.000 0.840 39 L CB 0.268 42.382 42.059 0.091 0.000 1.002 39 L HN 0.578 nan 8.230 nan 0.000 0.468 40 E N -0.283 119.982 120.200 0.108 0.000 2.363 40 E HA 0.490 4.840 4.350 0.000 0.000 0.281 40 E C -1.839 174.794 176.600 0.056 0.000 0.953 40 E CA -0.360 56.115 56.400 0.126 0.000 0.778 40 E CB 3.012 32.769 29.700 0.095 0.000 1.220 40 E HN -0.263 nan 8.360 nan 0.000 0.431 41 V N 3.559 123.541 119.914 0.113 0.000 2.808 41 V HA 0.475 4.595 4.120 0.000 0.000 0.308 41 V C -1.025 175.147 176.094 0.130 0.000 1.099 41 V CA -0.850 61.504 62.300 0.089 0.000 0.920 41 V CB 2.194 34.054 31.823 0.061 0.000 1.014 41 V HN 0.635 nan 8.190 nan 0.000 0.425 42 N N 2.853 121.614 118.700 0.101 0.000 2.540 42 N HA 0.275 5.016 4.740 0.000 0.000 0.275 42 N C 0.457 176.011 175.510 0.074 0.000 1.053 42 N CA -0.297 52.804 53.050 0.086 0.000 0.876 42 N CB 2.246 40.774 38.487 0.068 0.000 1.284 42 N HN 0.818 nan 8.380 nan 0.000 0.518 43 E N 3.220 123.462 120.200 0.070 0.000 2.274 43 E HA -0.039 4.311 4.350 0.000 0.000 0.194 43 E C 1.367 177.990 176.600 0.039 0.000 0.996 43 E CA 0.630 57.060 56.400 0.050 0.000 0.840 43 E CB 0.355 30.080 29.700 0.042 0.000 0.772 43 E HN 0.575 nan 8.360 nan 0.000 0.491 44 I N 0.783 121.376 120.570 0.040 0.000 2.233 44 I HA -0.182 3.989 4.170 0.000 0.000 0.243 44 I C 2.619 178.756 176.117 0.033 0.000 1.093 44 I CA 1.655 62.974 61.300 0.032 0.000 1.380 44 I CB -1.563 36.456 38.000 0.031 0.000 1.067 44 I HN 0.206 nan 8.210 nan 0.000 0.413 45 T N -2.508 112.069 114.554 0.039 0.000 3.100 45 T HA 0.066 4.416 4.350 0.000 0.000 0.253 45 T C 0.772 175.498 174.700 0.044 0.000 1.118 45 T CA -0.101 62.022 62.100 0.038 0.000 1.058 45 T CB -0.287 68.603 68.868 0.037 0.000 0.953 45 T HN 0.235 nan 8.240 nan 0.000 0.515 46 N N 2.109 120.838 118.700 0.049 0.000 2.727 46 N HA -0.124 4.616 4.740 0.000 0.000 0.251 46 N C -1.007 174.546 175.510 0.072 0.000 1.040 46 N CA 0.809 53.893 53.050 0.057 0.000 0.712 46 N CB -1.133 37.384 38.487 0.050 0.000 0.912 46 N HN 0.762 nan 8.380 nan 0.000 0.545 47 E N -0.647 119.598 120.200 0.075 0.000 2.293 47 E HA 0.657 5.007 4.350 0.000 0.000 0.270 47 E C -0.316 176.334 176.600 0.084 0.000 0.879 47 E CA -1.009 55.439 56.400 0.080 0.000 0.756 47 E CB 2.458 32.193 29.700 0.058 0.000 1.208 47 E HN 0.133 nan 8.360 nan 0.000 0.428 48 V N -0.823 119.152 119.914 0.101 0.000 2.841 48 V HA 0.598 4.718 4.120 0.000 0.000 0.310 48 V C -1.133 175.021 176.094 0.099 0.000 1.090 48 V CA -0.883 61.460 62.300 0.071 0.000 0.930 48 V CB 2.106 33.939 31.823 0.016 0.000 1.014 48 V HN 0.621 nan 8.190 nan 0.000 0.425 49 D N 2.520 122.955 120.400 0.058 0.000 2.381 49 D HA 0.692 5.332 4.640 0.000 0.000 0.235 49 D C -0.935 175.432 176.300 0.112 0.000 1.068 49 D CA -0.051 53.994 54.000 0.075 0.000 0.832 49 D CB 1.861 42.688 40.800 0.045 0.000 1.101 49 D HN 0.596 nan 8.370 nan 0.000 0.515 50 V N 3.154 123.205 119.914 0.229 0.000 2.962 50 V HA 0.499 4.619 4.120 0.000 0.000 0.313 50 V C -0.235 176.074 176.094 0.358 0.000 1.099 50 V CA -0.884 61.614 62.300 0.330 0.000 0.971 50 V CB 2.344 34.465 31.823 0.497 0.000 1.028 50 V HN 0.369 nan 8.190 nan 0.000 0.430 51 V N 4.404 124.503 119.914 0.308 0.000 2.448 51 V HA 0.699 4.819 4.120 0.000 0.000 0.295 51 V C -0.784 175.465 176.094 0.259 0.000 1.025 51 V CA -0.476 61.921 62.300 0.162 0.000 0.859 51 V CB 1.230 33.093 31.823 0.066 0.000 0.988 51 V HN 0.798 nan 8.190 nan 0.000 0.431 52 F N 1.715 121.710 119.950 0.075 0.000 2.619 52 F HA 0.770 5.298 4.527 0.000 0.000 0.308 52 F C -1.506 174.349 175.800 0.093 0.000 1.097 52 F CA -1.543 56.415 58.000 -0.070 0.000 0.953 52 F CB 1.201 40.020 39.000 -0.302 0.000 1.287 52 F HN 0.326 nan 8.300 nan 0.000 0.446 53 W N 2.724 124.040 121.300 0.027 0.000 2.335 53 W HA 0.397 5.057 4.660 0.000 0.000 0.306 53 W C -0.048 176.497 176.519 0.044 0.000 1.216 53 W CA -0.874 56.448 57.345 -0.038 0.000 1.237 53 W CB 0.973 30.412 29.460 -0.035 0.000 1.243 53 W HN 0.728 nan 8.180 nan 0.000 0.493 54 Q N 3.050 122.983 119.800 0.221 0.000 2.566 54 Q HA 0.063 4.403 4.340 0.000 0.000 0.221 54 Q C 0.196 176.247 176.000 0.084 0.000 1.195 54 Q CA -0.196 55.722 55.803 0.193 0.000 0.967 54 Q CB 0.395 29.261 28.738 0.213 0.000 1.337 54 Q HN 0.457 nan 8.270 nan 0.000 0.553 55 Q N 2.506 122.376 119.800 0.116 0.000 2.263 55 Q HA 0.083 4.424 4.340 0.000 0.000 0.270 55 Q C -1.133 174.942 176.000 0.125 0.000 1.104 55 Q CA 0.513 56.375 55.803 0.099 0.000 0.909 55 Q CB 0.547 29.359 28.738 0.123 0.000 1.214 55 Q HN 0.427 nan 8.270 nan 0.000 0.400 56 T N 3.401 118.051 114.554 0.160 0.000 2.841 56 T HA 0.419 4.769 4.350 0.000 0.000 0.285 56 T C -0.765 174.154 174.700 0.364 0.000 0.991 56 T CA -0.522 61.754 62.100 0.293 0.000 0.966 56 T CB 1.850 70.947 68.868 0.382 0.000 0.962 56 T HN 0.406 nan 8.240 nan 0.000 0.438 57 T N 3.516 118.304 114.554 0.390 0.000 2.916 57 T HA 0.737 5.087 4.350 0.000 0.000 0.298 57 T C -1.630 173.348 174.700 0.463 0.000 1.031 57 T CA -0.722 61.524 62.100 0.242 0.000 0.993 57 T CB 0.844 69.788 68.868 0.126 0.000 1.045 57 T HN 0.758 nan 8.240 nan 0.000 0.454 58 W N 1.586 122.959 121.300 0.120 0.000 2.937 58 W HA 0.734 5.394 4.660 0.000 0.000 0.360 58 W C -1.346 175.239 176.519 0.110 0.000 1.215 58 W CA -1.005 56.420 57.345 0.133 0.000 1.183 58 W CB 0.551 30.142 29.460 0.218 0.000 1.458 58 W HN 0.570 nan 8.180 nan 0.000 0.574 59 S N 1.393 117.243 115.700 0.250 0.000 2.454 59 S HA 0.460 4.930 4.470 0.000 0.000 0.306 59 S C -1.577 173.155 174.600 0.219 0.000 1.100 59 S CA -0.363 57.894 58.200 0.095 0.000 1.087 59 S CB 1.144 64.385 63.200 0.067 0.000 1.019 59 S HN 0.525 nan 8.310 nan 0.000 0.480 60 D N 2.903 123.376 120.400 0.122 0.000 2.421 60 D HA 0.355 4.995 4.640 0.000 0.000 0.254 60 D C 0.815 177.155 176.300 0.066 0.000 1.238 60 D CA -0.523 53.567 54.000 0.151 0.000 0.919 60 D CB 0.922 41.889 40.800 0.279 0.000 1.152 60 D HN 0.561 nan 8.370 nan 0.000 0.552 61 R N 1.081 121.601 120.500 0.034 0.000 2.236 61 R HA -0.019 4.321 4.340 0.000 0.000 0.208 61 R C 1.601 177.915 176.300 0.024 0.000 1.036 61 R CA 0.893 57.000 56.100 0.013 0.000 1.001 61 R CB -0.229 30.070 30.300 -0.002 0.000 0.896 61 R HN 0.491 nan 8.270 nan 0.000 0.464 62 T N -1.343 113.230 114.554 0.032 0.000 3.007 62 T HA 0.009 4.359 4.350 0.000 0.000 0.270 62 T C 1.874 176.611 174.700 0.061 0.000 1.107 62 T CA 0.648 62.769 62.100 0.035 0.000 1.118 62 T CB -0.146 68.735 68.868 0.022 0.000 0.889 62 T HN 0.145 nan 8.240 nan 0.000 0.506 63 L N 0.510 121.786 121.223 0.088 0.000 2.446 63 L HA 0.397 4.738 4.340 0.000 0.000 0.219 63 L C 1.806 178.812 176.870 0.228 0.000 1.116 63 L CA -0.227 54.700 54.840 0.144 0.000 0.844 63 L CB -0.676 41.477 42.059 0.156 0.000 0.970 63 L HN 0.282 nan 8.230 nan 0.000 0.457 64 A N 0.787 123.675 122.820 0.114 0.000 2.483 64 A HA 0.207 4.528 4.320 0.000 0.000 0.238 64 A C -0.727 176.965 177.584 0.180 0.000 1.070 64 A CA 0.054 52.110 52.037 0.032 0.000 0.770 64 A CB -0.207 18.764 19.000 -0.047 0.000 1.008 64 A HN 0.421 nan 8.150 nan 0.000 0.497 65 W N 1.380 122.667 121.300 -0.021 0.000 3.083 65 W HA 0.554 5.214 4.660 0.000 0.000 0.333 65 W C -0.652 175.926 176.519 0.099 0.000 1.217 65 W CA -1.167 56.171 57.345 -0.012 0.000 1.170 65 W CB 0.977 30.350 29.460 -0.144 0.000 1.437 65 W HN 0.513 nan 8.180 nan 0.000 0.557 66 N N 1.777 120.713 118.700 0.392 0.000 2.400 66 N HA 0.045 4.786 4.740 0.000 0.000 0.267 66 N C 0.323 176.097 175.510 0.439 0.000 1.208 66 N CA 0.521 53.757 53.050 0.310 0.000 0.951 66 N CB 0.744 39.430 38.487 0.331 0.000 1.227 66 N HN 0.555 nan 8.380 nan 0.000 0.488 67 S N 0.952 116.737 115.700 0.143 0.000 2.602 67 S HA 0.009 4.480 4.470 0.000 0.000 0.246 67 S C 1.402 176.066 174.600 0.106 0.000 1.009 67 S CA -0.232 58.093 58.200 0.207 0.000 1.052 67 S CB -0.399 62.800 63.200 -0.001 0.000 0.778 67 S HN 0.446 nan 8.310 nan 0.000 0.455 68 S N 0.741 116.507 115.700 0.110 0.000 2.489 68 S HA 0.009 4.479 4.470 0.000 0.000 0.228 68 S C 0.317 174.777 174.600 -0.234 0.000 0.995 68 S CA 0.296 58.480 58.200 -0.025 0.000 0.934 68 S CB -0.562 62.654 63.200 0.026 0.000 0.771 68 S HN 0.740 nan 8.310 nan 0.000 0.522 69 H N 0.509 119.612 119.070 0.054 0.000 2.716 69 H HA 0.659 5.215 4.556 0.000 0.000 0.230 69 H C -0.748 174.619 175.328 0.064 0.000 1.401 69 H CA -0.333 55.731 56.048 0.027 0.000 1.168 69 H CB 0.557 30.298 29.762 -0.035 0.000 1.935 69 H HN 0.182 nan 8.280 nan 0.000 0.538 70 S N 0.124 115.953 115.700 0.214 0.000 2.595 70 S HA 0.329 4.799 4.470 0.000 0.000 0.270 70 S C -2.803 171.960 174.600 0.272 0.000 1.145 70 S CA -1.235 57.128 58.200 0.272 0.000 0.825 70 S CB 1.501 64.980 63.200 0.465 0.000 1.107 70 S HN -0.001 nan 8.310 nan 0.000 0.461 71 P HA 0.108 nan 4.420 nan 0.000 0.265 71 P C -0.043 177.506 177.300 0.416 0.000 1.187 71 P CA 0.231 63.476 63.100 0.242 0.000 0.766 71 P CB 0.285 32.090 31.700 0.175 0.000 0.820 72 D N 1.618 122.189 120.400 0.286 0.000 2.369 72 D HA -0.003 4.637 4.640 0.000 0.000 0.211 72 D C -0.106 176.339 176.300 0.241 0.000 1.077 72 D CA 0.406 54.539 54.000 0.222 0.000 0.842 72 D CB 0.490 41.309 40.800 0.032 0.000 0.947 72 D HN 0.416 nan 8.370 nan 0.000 0.509 73 Q N 0.051 120.051 119.800 0.334 0.000 2.340 73 Q HA 0.511 4.851 4.340 0.000 0.000 0.276 73 Q C -1.156 174.987 176.000 0.238 0.000 1.048 73 Q CA -1.015 54.957 55.803 0.282 0.000 0.832 73 Q CB 3.307 32.118 28.738 0.122 0.000 1.373 73 Q HN 0.096 nan 8.270 nan 0.000 0.409 74 V N -1.897 118.138 119.914 0.202 0.000 3.130 74 V HA 0.741 4.861 4.120 0.000 0.000 0.310 74 V C -0.606 175.514 176.094 0.045 0.000 1.158 74 V CA -0.802 61.538 62.300 0.067 0.000 1.029 74 V CB 2.176 33.973 31.823 -0.043 0.000 1.057 74 V HN 0.672 nan 8.190 nan 0.000 0.436 75 S N 1.201 116.908 115.700 0.011 0.000 2.480 75 S HA 0.803 5.273 4.470 0.000 0.000 0.286 75 S C -0.442 174.152 174.600 -0.010 0.000 1.180 75 S CA -0.496 57.706 58.200 0.004 0.000 1.075 75 S CB 1.308 64.506 63.200 -0.002 0.000 0.996 75 S HN 0.863 nan 8.310 nan 0.000 0.487 76 V N 4.944 124.852 119.914 -0.009 0.000 2.577 76 V HA 0.391 4.512 4.120 0.000 0.000 0.303 76 V C -2.541 173.535 176.094 -0.030 0.000 1.042 76 V CA -2.333 59.954 62.300 -0.020 0.000 0.872 76 V CB 1.690 33.506 31.823 -0.012 0.000 0.998 76 V HN 0.597 nan 8.190 nan 0.000 0.423 77 P HA 0.143 nan 4.420 nan 0.000 0.265 77 P C 1.171 178.424 177.300 -0.079 0.000 1.193 77 P CA 0.067 63.138 63.100 -0.048 0.000 0.765 77 P CB 0.496 32.173 31.700 -0.037 0.000 0.823 78 I N 0.883 121.366 120.570 -0.145 0.000 2.756 78 I HA -0.194 3.976 4.170 0.000 0.000 0.262 78 I C 1.645 177.689 176.117 -0.121 0.000 1.225 78 I CA 1.577 62.752 61.300 -0.208 0.000 1.472 78 I CB -0.857 36.870 38.000 -0.455 0.000 1.094 78 I HN 0.220 nan 8.210 nan 0.000 0.454 79 S N 0.351 116.000 115.700 -0.085 0.000 2.442 79 S HA -0.068 4.402 4.470 0.000 0.000 0.236 79 S C 1.804 176.387 174.600 -0.028 0.000 1.007 79 S CA 1.195 59.363 58.200 -0.053 0.000 0.965 79 S CB -0.619 62.556 63.200 -0.042 0.000 0.773 79 S HN 0.526 nan 8.310 nan 0.000 0.504 80 S N 0.793 116.479 115.700 -0.025 0.000 2.593 80 S HA 0.434 4.904 4.470 0.000 0.000 0.217 80 S C 0.244 174.862 174.600 0.031 0.000 0.966 80 S CA -0.163 58.034 58.200 -0.006 0.000 0.914 80 S CB -0.220 62.969 63.200 -0.018 0.000 0.776 80 S HN 0.438 nan 8.310 nan 0.000 0.523 81 L N 0.003 121.253 121.223 0.044 0.000 2.341 81 L HA 0.510 4.850 4.340 0.000 0.000 0.267 81 L C -0.689 176.284 176.870 0.171 0.000 1.009 81 L CA -0.995 53.925 54.840 0.134 0.000 0.819 81 L CB 1.413 43.564 42.059 0.153 0.000 1.323 81 L HN 0.322 nan 8.230 nan 0.000 0.425 82 W N 3.064 124.412 121.300 0.080 0.000 2.216 82 W HA 0.468 5.128 4.660 0.000 0.000 0.326 82 W C -1.075 175.448 176.519 0.007 0.000 1.319 82 W CA 0.095 57.456 57.345 0.027 0.000 1.213 82 W CB 0.736 30.201 29.460 0.009 0.000 1.171 82 W HN 0.087 nan 8.180 nan 0.000 0.557 83 V N 8.464 127.727 119.914 -1.086 0.000 2.709 83 V HA 0.360 4.480 4.120 0.000 0.000 0.308 83 V C -1.869 173.056 176.094 -1.948 0.000 1.062 83 V CA -2.145 59.400 62.300 -1.258 0.000 0.901 83 V CB 2.078 33.566 31.823 -0.558 0.000 1.003 83 V HN 0.458 nan 8.190 nan 0.000 0.425 84 P HA 0.137 nan 4.420 nan 0.000 0.268 84 P C -0.518 176.466 177.300 -0.527 0.000 1.204 84 P CA -0.100 62.297 63.100 -1.172 0.000 0.768 84 P CB 0.369 31.662 31.700 -0.677 0.000 0.842 85 D N 3.557 123.826 120.400 -0.219 0.000 2.934 85 D HA 0.035 4.675 4.640 0.000 0.000 0.237 85 D C 0.033 176.360 176.300 0.046 0.000 1.158 85 D CA -0.061 53.908 54.000 -0.052 0.000 0.971 85 D CB -0.709 40.143 40.800 0.088 0.000 1.123 85 D HN 0.266 nan 8.370 nan 0.000 0.467 86 L N 0.435 121.662 121.223 0.006 0.000 2.453 86 L HA 0.411 4.751 4.340 0.000 0.000 0.272 86 L C 0.665 177.576 176.870 0.069 0.000 1.182 86 L CA -0.281 54.612 54.840 0.089 0.000 0.858 86 L CB 0.721 42.832 42.059 0.085 0.000 1.120 86 L HN 0.264 nan 8.230 nan 0.000 0.474 87 A N 2.556 125.451 122.820 0.125 0.000 2.475 87 A HA 0.819 5.139 4.320 0.000 0.000 0.301 87 A C -0.630 177.051 177.584 0.162 0.000 1.059 87 A CA -0.581 51.462 52.037 0.010 0.000 0.710 87 A CB 1.662 20.484 19.000 -0.296 0.000 1.288 87 A HN 0.734 nan 8.150 nan 0.000 0.408 88 A N 0.768 123.682 122.820 0.156 0.000 2.269 88 A HA 0.544 4.865 4.320 0.000 0.000 0.302 88 A C 0.053 177.799 177.584 0.270 0.000 1.266 88 A CA -0.337 51.882 52.037 0.303 0.000 0.894 88 A CB -0.385 18.900 19.000 0.475 0.000 1.147 88 A HN 0.817 nan 8.150 nan 0.000 0.537 89 Y N 2.040 122.443 120.300 0.170 0.000 2.333 89 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 89 Y C 2.010 178.001 175.900 0.151 0.000 1.144 89 Y CA 2.073 60.281 58.100 0.181 0.000 1.228 89 Y CB 0.005 38.587 38.460 0.203 0.000 0.985 89 Y HN 0.826 nan 8.280 nan 0.000 0.542 90 N N -0.120 118.782 118.700 0.338 0.000 2.251 90 N HA 0.217 4.958 4.740 0.000 0.000 0.217 90 N C 0.047 175.738 175.510 0.301 0.000 1.124 90 N CA 0.332 53.546 53.050 0.275 0.000 0.843 90 N CB -0.201 38.429 38.487 0.238 0.000 1.024 90 N HN 0.046 nan 8.380 nan 0.000 0.501 91 A N 1.245 124.209 122.820 0.240 0.000 2.462 91 A HA 0.399 4.719 4.320 0.000 0.000 0.243 91 A C 1.128 178.668 177.584 -0.074 0.000 1.076 91 A CA -0.515 51.504 52.037 -0.030 0.000 0.773 91 A CB -0.106 18.820 19.000 -0.123 0.000 1.010 91 A HN 0.505 nan 8.150 nan 0.000 0.493 92 I N 0.077 120.566 120.570 -0.136 0.000 4.081 92 I HA 0.294 4.464 4.170 0.000 0.000 0.333 92 I C 0.361 176.408 176.117 -0.116 0.000 1.413 92 I CA 0.205 61.452 61.300 -0.088 0.000 1.110 92 I CB -0.019 37.958 38.000 -0.038 0.000 1.082 92 I HN 0.443 nan 8.210 nan 0.000 0.402 93 S N 1.155 116.751 115.700 -0.174 0.000 2.595 93 S HA 0.472 4.942 4.470 0.000 0.000 0.281 93 S C -0.508 173.995 174.600 -0.161 0.000 1.117 93 S CA -0.881 57.230 58.200 -0.148 0.000 0.873 93 S CB 1.936 65.051 63.200 -0.141 0.000 1.108 93 S HN 0.326 nan 8.310 nan 0.000 0.477 94 K N 0.991 121.314 120.400 -0.129 0.000 2.401 94 K HA 0.275 4.596 4.320 0.000 0.000 0.278 94 K C -2.624 173.907 176.600 -0.116 0.000 1.018 94 K CA -1.050 55.162 56.287 -0.125 0.000 0.981 94 K CB -0.330 32.105 32.500 -0.108 0.000 0.933 94 K HN 0.396 nan 8.250 nan 0.000 0.477 95 P HA -0.004 nan 4.420 nan 0.000 0.266 95 P C -0.876 176.372 177.300 -0.085 0.000 1.215 95 P CA 0.282 63.332 63.100 -0.083 0.000 0.763 95 P CB 0.427 32.104 31.700 -0.038 0.000 0.806 96 E N 3.056 123.198 120.200 -0.097 0.000 2.044 96 E HA 0.217 4.567 4.350 0.000 0.000 0.282 96 E C -0.643 175.900 176.600 -0.095 0.000 1.031 96 E CA -0.695 55.656 56.400 -0.083 0.000 0.824 96 E CB 0.466 30.122 29.700 -0.074 0.000 1.076 96 E HN 0.157 nan 8.360 nan 0.000 0.395 97 V N 7.165 127.036 119.914 -0.072 0.000 2.439 97 V HA 0.004 4.125 4.120 0.000 0.000 0.271 97 V C 1.230 177.289 176.094 -0.057 0.000 1.040 97 V CA 0.141 62.400 62.300 -0.069 0.000 1.002 97 V CB 0.793 32.601 31.823 -0.025 0.000 1.000 97 V HN 0.794 nan 8.190 nan 0.000 0.477 98 L N 3.881 125.063 121.223 -0.067 0.000 2.529 98 L HA 0.129 4.469 4.340 0.000 0.000 0.223 98 L C 1.107 177.950 176.870 -0.045 0.000 1.113 98 L CA 0.368 55.180 54.840 -0.046 0.000 0.861 98 L CB -0.196 41.842 42.059 -0.034 0.000 1.012 98 L HN 0.827 nan 8.230 nan 0.000 0.461 99 T N -3.332 111.187 114.554 -0.058 0.000 2.942 99 T HA 0.546 4.896 4.350 0.000 0.000 0.289 99 T C -2.640 172.040 174.700 -0.033 0.000 1.044 99 T CA -2.149 59.911 62.100 -0.067 0.000 1.023 99 T CB 1.311 70.101 68.868 -0.130 0.000 1.123 99 T HN -0.275 nan 8.240 nan 0.000 0.512 100 P HA 0.142 nan 4.420 nan 0.000 0.262 100 P C -0.462 176.867 177.300 0.047 0.000 1.182 100 P CA -0.055 63.043 63.100 -0.002 0.000 0.761 100 P CB 0.138 31.829 31.700 -0.016 0.000 0.795 101 Q N 2.436 122.274 119.800 0.063 0.000 3.027 101 Q HA 0.254 4.594 4.340 0.000 0.000 0.260 101 Q C -0.464 175.574 176.000 0.063 0.000 1.379 101 Q CA 0.018 55.897 55.803 0.128 0.000 1.038 101 Q CB -0.300 28.478 28.738 0.067 0.000 1.578 101 Q HN 0.421 nan 8.270 nan 0.000 0.571 102 L N 0.426 121.722 121.223 0.120 0.000 2.386 102 L HA 0.788 5.129 4.340 0.000 0.000 0.271 102 L C -0.415 176.532 176.870 0.130 0.000 0.993 102 L CA -1.032 53.839 54.840 0.052 0.000 0.819 102 L CB 1.800 43.876 42.059 0.027 0.000 1.294 102 L HN 0.252 nan 8.230 nan 0.000 0.414 103 A N 2.153 125.000 122.820 0.045 0.000 2.320 103 A HA 0.796 5.116 4.320 0.000 0.000 0.334 103 A C -0.659 176.942 177.584 0.028 0.000 1.147 103 A CA -0.594 51.495 52.037 0.086 0.000 0.820 103 A CB 1.363 20.360 19.000 -0.004 0.000 1.218 103 A HN 0.679 nan 8.150 nan 0.000 0.482 104 R N 0.859 121.366 120.500 0.013 0.000 2.221 104 R HA 0.530 4.870 4.340 0.000 0.000 0.327 104 R C -1.337 174.946 176.300 -0.029 0.000 1.033 104 R CA 0.012 56.110 56.100 -0.004 0.000 0.887 104 R CB 0.682 30.975 30.300 -0.011 0.000 1.057 104 R HN 0.421 nan 8.270 nan 0.000 0.455 105 V N 5.724 125.657 119.914 0.031 0.000 2.448 105 V HA 0.384 4.504 4.120 0.000 0.000 0.295 105 V C -0.243 175.928 176.094 0.129 0.000 1.025 105 V CA -0.908 61.427 62.300 0.058 0.000 0.859 105 V CB 1.799 33.704 31.823 0.137 0.000 0.988 105 V HN 0.501 nan 8.190 nan 0.000 0.431 106 V N 3.909 123.812 119.914 -0.018 0.000 2.686 106 V HA 0.189 4.310 4.120 0.000 0.000 0.295 106 V C 1.596 177.412 176.094 -0.463 0.000 1.057 106 V CA 0.446 62.669 62.300 -0.129 0.000 1.012 106 V CB 1.708 33.450 31.823 -0.136 0.000 1.006 106 V HN 1.075 nan 8.190 nan 0.000 0.477 107 S N 1.469 116.638 115.700 -0.886 0.000 2.465 107 S HA -0.184 4.286 4.470 0.000 0.000 0.241 107 S C 1.136 175.222 174.600 -0.857 0.000 1.000 107 S CA 1.325 58.467 58.200 -1.764 0.000 0.964 107 S CB -0.500 61.727 63.200 -1.621 0.000 0.763 107 S HN 0.970 nan 8.310 nan 0.000 0.512 108 D N 0.015 120.135 120.400 -0.466 0.000 2.340 108 D HA 0.265 4.905 4.640 0.000 0.000 0.220 108 D C 1.406 177.596 176.300 -0.183 0.000 1.039 108 D CA 0.623 54.462 54.000 -0.267 0.000 0.866 108 D CB -0.581 40.111 40.800 -0.180 0.000 0.913 108 D HN 0.617 nan 8.370 nan 0.000 0.523 109 G N -0.275 108.410 108.800 -0.192 0.000 2.179 109 G HA2 -0.227 3.734 3.960 0.000 0.000 0.220 109 G HA3 -0.227 3.734 3.960 0.000 0.000 0.220 109 G C -0.151 174.682 174.900 -0.113 0.000 0.990 109 G CA -0.334 44.711 45.100 -0.093 0.000 0.646 109 G HN 0.271 nan 8.290 nan 0.000 0.517 110 E N 0.444 120.557 120.200 -0.146 0.000 2.360 110 E HA 0.475 4.825 4.350 0.000 0.000 0.269 110 E C 0.285 176.733 176.600 -0.253 0.000 1.022 110 E CA -0.069 56.224 56.400 -0.179 0.000 0.887 110 E CB 1.945 31.565 29.700 -0.132 0.000 0.990 110 E HN 0.286 nan 8.360 nan 0.000 0.426 111 V N 3.818 123.453 119.914 -0.466 0.000 2.555 111 V HA 0.373 4.494 4.120 0.000 0.000 0.302 111 V C -0.416 175.341 176.094 -0.562 0.000 1.038 111 V CA -1.003 60.918 62.300 -0.631 0.000 0.887 111 V CB 1.755 32.852 31.823 -1.211 0.000 0.991 111 V HN 0.435 nan 8.190 nan 0.000 0.434 112 L N 4.953 125.989 121.223 -0.311 0.000 2.372 112 L HA 0.614 4.954 4.340 0.000 0.000 0.274 112 L C -1.560 175.316 176.870 0.010 0.000 0.988 112 L CA -0.356 54.400 54.840 -0.138 0.000 0.833 112 L CB 1.386 43.405 42.059 -0.066 0.000 1.236 112 L HN 0.653 nan 8.230 nan 0.000 0.410 113 Y N 6.071 126.346 120.300 -0.043 0.000 2.328 113 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 113 Y C -0.840 175.101 175.900 0.069 0.000 0.960 113 Y CA -1.266 56.870 58.100 0.060 0.000 1.134 113 Y CB 1.772 40.371 38.460 0.232 0.000 1.166 113 Y HN 0.744 nan 8.280 nan 0.000 0.464 114 M N 10.512 129.916 119.600 -0.326 0.000 2.353 114 M HA 0.381 4.861 4.480 0.000 0.000 0.218 114 M C -2.900 173.127 176.300 -0.454 0.000 1.044 114 M CA -1.716 53.390 55.300 -0.324 0.000 0.615 114 M CB 0.751 33.245 32.600 -0.176 0.000 1.531 114 M HN 0.352 nan 8.290 nan 0.000 0.378 115 P HA 0.143 nan 4.420 nan 0.000 0.275 115 P C -0.652 176.497 177.300 -0.252 0.000 1.228 115 P CA -0.094 62.745 63.100 -0.436 0.000 0.786 115 P CB 1.405 32.823 31.700 -0.470 0.000 0.927 116 S N 2.049 117.633 115.700 -0.193 0.000 2.499 116 S HA 0.420 4.890 4.470 0.000 0.000 0.275 116 S C -0.108 174.396 174.600 -0.161 0.000 1.257 116 S CA -0.626 57.560 58.200 -0.024 0.000 1.050 116 S CB -0.661 62.584 63.200 0.076 0.000 0.937 116 S HN 0.255 nan 8.310 nan 0.000 0.490 117 I N 4.784 125.136 120.570 -0.364 0.000 2.465 117 I HA 0.443 4.614 4.170 0.000 0.000 0.291 117 I C 0.172 175.972 176.117 -0.528 0.000 1.014 117 I CA -0.726 60.265 61.300 -0.514 0.000 1.093 117 I CB 1.916 39.483 38.000 -0.722 0.000 1.267 117 I HN 0.511 nan 8.210 nan 0.000 0.431 118 R N 5.805 126.151 120.500 -0.256 0.000 2.294 118 R HA 0.516 4.857 4.340 0.000 0.000 0.319 118 R C -1.024 175.215 176.300 -0.102 0.000 0.984 118 R CA -0.280 55.741 56.100 -0.132 0.000 0.861 118 R CB 1.393 31.656 30.300 -0.062 0.000 1.104 118 R HN 0.693 nan 8.270 nan 0.000 0.451 119 Q N 3.001 122.793 119.800 -0.014 0.000 2.435 119 Q HA 0.345 4.685 4.340 0.000 0.000 0.282 119 Q C -1.407 174.421 176.000 -0.288 0.000 1.020 119 Q CA -0.852 54.849 55.803 -0.169 0.000 0.820 119 Q CB 2.123 30.738 28.738 -0.206 0.000 1.436 119 Q HN 0.545 nan 8.270 nan 0.000 0.395 120 R N 1.581 121.837 120.500 -0.406 0.000 2.407 120 R HA 0.584 4.924 4.340 0.000 0.000 0.303 120 R C -1.178 174.811 176.300 -0.518 0.000 0.981 120 R CA -0.171 55.753 56.100 -0.294 0.000 0.905 120 R CB 0.970 31.191 30.300 -0.133 0.000 1.099 120 R HN 0.355 nan 8.270 nan 0.000 0.459 121 F N -0.364 119.614 119.950 0.047 0.000 2.576 121 F HA 0.288 4.816 4.527 0.000 0.000 0.313 121 F C 0.351 176.171 175.800 0.033 0.000 1.078 121 F CA -0.842 57.183 58.000 0.042 0.000 0.921 121 F CB 2.237 41.260 39.000 0.037 0.000 1.232 121 F HN 0.295 nan 8.300 nan 0.000 0.459 122 S N 2.517 118.351 115.700 0.223 0.000 2.452 122 S HA 0.759 5.230 4.470 0.000 0.000 0.284 122 S C -0.598 174.088 174.600 0.144 0.000 1.171 122 S CA -0.262 58.025 58.200 0.144 0.000 1.064 122 S CB -0.274 62.992 63.200 0.110 0.000 0.967 122 S HN 0.902 nan 8.310 nan 0.000 0.484 123 c N 2.500 121.167 118.600 0.111 0.000 3.249 123 c HA 0.562 5.132 4.570 0.000 0.000 0.350 123 c C -0.887 173.242 174.090 0.065 0.000 1.431 123 c CA -1.037 55.340 56.329 0.079 0.000 1.209 123 c CB 0.445 42.992 42.510 0.063 0.000 1.546 123 c HN 0.645 nan 8.230 nan 0.000 0.450 124 D N 0.786 121.213 120.400 0.044 0.000 2.342 124 D HA 0.347 4.987 4.640 0.000 0.000 0.260 124 D C 0.838 177.155 176.300 0.028 0.000 1.278 124 D CA 0.229 54.245 54.000 0.027 0.000 0.910 124 D CB 1.047 41.851 40.800 0.006 0.000 1.079 124 D HN 0.464 nan 8.370 nan 0.000 0.496 125 V N 2.666 122.599 119.914 0.030 0.000 3.647 125 V HA -0.028 4.092 4.120 0.000 0.000 0.279 125 V C 1.014 177.081 176.094 -0.045 0.000 1.314 125 V CA 0.253 62.564 62.300 0.018 0.000 1.125 125 V CB -0.574 31.291 31.823 0.069 0.000 0.907 125 V HN 0.620 nan 8.190 nan 0.000 0.434 126 S N 1.305 116.983 115.700 -0.036 0.000 2.546 126 S HA 0.379 4.849 4.470 0.000 0.000 0.290 126 S C 1.314 175.863 174.600 -0.084 0.000 1.290 126 S CA 0.511 58.684 58.200 -0.045 0.000 1.069 126 S CB 0.670 63.853 63.200 -0.028 0.000 0.846 126 S HN 1.293 nan 8.310 nan 0.000 0.495 127 G N 1.355 110.107 108.800 -0.079 0.000 2.176 127 G HA2 -0.298 3.663 3.960 0.000 0.000 0.253 127 G HA3 -0.298 3.663 3.960 0.000 0.000 0.253 127 G C 0.602 175.413 174.900 -0.148 0.000 0.979 127 G CA 0.164 45.204 45.100 -0.100 0.000 0.641 127 G HN 1.347 nan 8.290 nan 0.000 0.530 128 V N 0.653 120.461 119.914 -0.176 0.000 2.392 128 V HA -0.025 4.095 4.120 0.000 0.000 0.249 128 V C 1.692 177.730 176.094 -0.095 0.000 1.059 128 V CA 2.962 65.116 62.300 -0.244 0.000 1.051 128 V CB 0.001 31.704 31.823 -0.200 0.000 0.658 128 V HN 0.445 nan 8.190 nan 0.000 0.455 129 D N 0.205 120.584 120.400 -0.034 0.000 2.889 129 D HA 0.179 4.819 4.640 0.000 0.000 0.243 129 D C 0.292 176.572 176.300 -0.032 0.000 1.270 129 D CA 0.393 54.384 54.000 -0.015 0.000 0.838 129 D CB -0.281 40.523 40.800 0.007 0.000 1.040 129 D HN 0.710 nan 8.370 nan 0.000 0.480 130 T N -3.751 110.770 114.554 -0.054 0.000 2.910 130 T HA 0.359 4.709 4.350 0.000 0.000 0.287 130 T C 1.251 175.919 174.700 -0.054 0.000 1.050 130 T CA -0.746 61.325 62.100 -0.049 0.000 1.011 130 T CB 1.437 70.274 68.868 -0.052 0.000 1.195 130 T HN -0.148 nan 8.240 nan 0.000 0.540 131 E N 1.059 121.232 120.200 -0.044 0.000 2.085 131 E HA -0.132 4.218 4.350 0.000 0.000 0.194 131 E C 2.238 178.807 176.600 -0.052 0.000 0.994 131 E CA 1.805 58.180 56.400 -0.041 0.000 0.801 131 E CB -0.410 29.271 29.700 -0.032 0.000 0.743 131 E HN 0.749 nan 8.360 nan 0.000 0.453 132 S N -0.310 115.354 115.700 -0.059 0.000 2.489 132 S HA 0.198 4.669 4.470 0.000 0.000 0.228 132 S C 1.283 175.824 174.600 -0.099 0.000 0.995 132 S CA 0.119 58.279 58.200 -0.067 0.000 0.934 132 S CB -0.520 62.645 63.200 -0.059 0.000 0.771 132 S HN 0.493 nan 8.310 nan 0.000 0.522 133 G N 1.013 109.738 108.800 -0.125 0.000 2.782 133 G HA2 0.227 4.187 3.960 0.000 0.000 0.228 133 G HA3 0.227 4.187 3.960 0.000 0.000 0.228 133 G C -0.125 174.617 174.900 -0.265 0.000 1.372 133 G CA -0.513 44.460 45.100 -0.211 0.000 0.862 133 G HN 1.362 nan 8.290 nan 0.000 0.547 134 A N -1.019 121.517 122.820 -0.474 0.000 2.282 134 A HA 0.886 5.206 4.320 0.000 0.000 0.319 134 A C 0.407 177.818 177.584 -0.289 0.000 1.121 134 A CA 0.641 52.422 52.037 -0.426 0.000 0.836 134 A CB 1.218 19.852 19.000 -0.610 0.000 1.146 134 A HN 1.641 nan 8.150 nan 0.000 0.494 135 T N 1.094 115.574 114.554 -0.123 0.000 2.934 135 T HA 0.330 4.680 4.350 0.000 0.000 0.328 135 T C -0.756 173.949 174.700 0.009 0.000 1.068 135 T CA -0.217 61.861 62.100 -0.037 0.000 1.018 135 T CB 0.389 69.227 68.868 -0.049 0.000 1.009 135 T HN 0.768 nan 8.240 nan 0.000 0.471 136 c N 5.065 123.703 118.600 0.063 0.000 2.347 136 c HA 0.578 5.148 4.570 0.000 0.000 0.353 136 c C 0.356 174.404 174.090 -0.071 0.000 1.273 136 c CA -0.696 55.644 56.329 0.018 0.000 1.861 136 c CB -0.754 41.775 42.510 0.031 0.000 2.420 136 c HN 0.839 nan 8.230 nan 0.000 0.542 137 R N 5.345 125.809 120.500 -0.060 0.000 2.255 137 R HA 0.625 4.966 4.340 0.000 0.000 0.326 137 R C -0.829 175.401 176.300 -0.117 0.000 0.986 137 R CA -0.215 55.839 56.100 -0.076 0.000 0.847 137 R CB 1.081 31.359 30.300 -0.038 0.000 1.111 137 R HN 0.712 nan 8.270 nan 0.000 0.452 138 I N 3.125 123.588 120.570 -0.180 0.000 2.362 138 I HA 0.259 4.429 4.170 0.000 0.000 0.289 138 I C -0.076 175.973 176.117 -0.112 0.000 0.994 138 I CA -0.588 60.555 61.300 -0.261 0.000 1.158 138 I CB 1.606 39.249 38.000 -0.595 0.000 1.315 138 I HN 0.349 nan 8.210 nan 0.000 0.451 139 K N 8.017 128.412 120.400 -0.008 0.000 2.265 139 K HA 0.661 4.981 4.320 0.000 0.000 0.267 139 K C -1.415 175.273 176.600 0.147 0.000 0.994 139 K CA -0.434 55.872 56.287 0.032 0.000 0.860 139 K CB 1.218 33.717 32.500 -0.002 0.000 1.099 139 K HN 0.576 nan 8.250 nan 0.000 0.448 140 I N 3.018 123.664 120.570 0.125 0.000 2.498 140 I HA 0.504 4.675 4.170 0.000 0.000 0.290 140 I C -0.002 176.256 176.117 0.234 0.000 1.032 140 I CA -0.599 60.832 61.300 0.218 0.000 1.073 140 I CB 2.321 40.403 38.000 0.137 0.000 1.251 140 I HN 0.844 nan 8.210 nan 0.000 0.426 141 G N 2.539 111.569 108.800 0.385 0.000 2.649 141 G HA2 0.414 4.374 3.960 0.000 0.000 0.290 141 G HA3 0.414 4.374 3.960 0.000 0.000 0.290 141 G C -1.416 173.729 174.900 0.410 0.000 1.426 141 G CA -0.590 44.730 45.100 0.366 0.000 0.794 141 G HN 0.472 nan 8.290 nan 0.000 0.483 142 S N -0.471 115.448 115.700 0.365 0.000 2.549 142 S HA 0.064 4.534 4.470 0.000 0.000 0.283 142 S C 1.002 175.849 174.600 0.412 0.000 1.320 142 S CA -0.156 58.261 58.200 0.362 0.000 1.058 142 S CB 0.252 63.675 63.200 0.372 0.000 0.882 142 S HN 0.581 nan 8.310 nan 0.000 0.498 143 W N 3.539 124.878 121.300 0.066 0.000 2.453 143 W HA -0.081 4.579 4.660 0.000 0.000 0.289 143 W C 1.572 178.037 176.519 -0.089 0.000 1.215 143 W CA 1.380 58.673 57.345 -0.087 0.000 1.297 143 W CB -0.102 29.273 29.460 -0.142 0.000 1.113 143 W HN 0.926 nan 8.180 nan 0.000 0.551 144 T N -4.211 110.400 114.554 0.095 0.000 3.043 144 T HA 0.168 4.518 4.350 0.000 0.000 0.272 144 T C -0.570 174.129 174.700 -0.003 0.000 0.990 144 T CA -0.176 61.892 62.100 -0.054 0.000 0.897 144 T CB -0.260 68.522 68.868 -0.142 0.000 1.111 144 T HN -0.061 nan 8.240 nan 0.000 0.529 145 H N 2.471 121.701 119.070 0.267 0.000 2.511 145 H HA 0.532 5.088 4.556 0.000 0.000 0.328 145 H C 0.235 175.571 175.328 0.014 0.000 1.044 145 H CA -0.840 55.245 56.048 0.062 0.000 1.212 145 H CB 0.754 30.542 29.762 0.044 0.000 1.428 145 H HN 0.505 nan 8.280 nan 0.000 0.483 146 H N -0.464 118.573 119.070 -0.055 0.000 2.408 146 H HA 0.138 4.694 4.556 0.000 0.000 0.345 146 H C 1.493 176.721 175.328 -0.166 0.000 1.547 146 H CA -0.424 55.294 56.048 -0.550 0.000 1.447 146 H CB 0.309 29.590 29.762 -0.802 0.000 1.686 146 H HN 0.511 nan 8.280 nan 0.000 0.625 147 S N -0.662 115.096 115.700 0.097 0.000 2.442 147 S HA -0.157 4.313 4.470 0.000 0.000 0.236 147 S C 1.455 176.130 174.600 0.125 0.000 1.007 147 S CA 0.842 59.095 58.200 0.088 0.000 0.965 147 S CB -0.403 62.813 63.200 0.027 0.000 0.773 147 S HN 0.663 nan 8.310 nan 0.000 0.504 148 R N 0.369 121.033 120.500 0.272 0.000 2.299 148 R HA 0.265 4.605 4.340 0.000 0.000 0.197 148 R C 1.669 178.012 176.300 0.071 0.000 0.971 148 R CA 0.854 57.055 56.100 0.168 0.000 1.030 148 R CB -0.019 30.401 30.300 0.200 0.000 0.932 148 R HN 0.559 nan 8.270 nan 0.000 0.477 149 E N 0.004 120.191 120.200 -0.020 0.000 2.288 149 E HA 0.254 4.604 4.350 0.000 0.000 0.200 149 E C 0.004 176.544 176.600 -0.100 0.000 0.880 149 E CA 0.316 56.646 56.400 -0.117 0.000 0.971 149 E CB 0.857 30.445 29.700 -0.186 0.000 0.954 149 E HN 0.032 nan 8.360 nan 0.000 0.489 150 I N 1.499 122.060 120.570 -0.015 0.000 2.499 150 I HA 0.219 4.389 4.170 0.000 0.000 0.288 150 I C -0.781 175.387 176.117 0.085 0.000 1.048 150 I CA -0.798 60.530 61.300 0.046 0.000 1.062 150 I CB 2.057 40.123 38.000 0.111 0.000 1.238 150 I HN -0.022 nan 8.210 nan 0.000 0.426 151 S N 5.600 121.349 115.700 0.082 0.000 2.525 151 S HA 0.767 5.237 4.470 0.000 0.000 0.290 151 S C -0.413 174.252 174.600 0.108 0.000 1.152 151 S CA -0.712 57.542 58.200 0.089 0.000 1.072 151 S CB 2.007 65.249 63.200 0.069 0.000 1.027 151 S HN 0.481 nan 8.310 nan 0.000 0.500 152 V N -0.748 119.231 119.914 0.108 0.000 2.448 152 V HA 0.786 4.907 4.120 0.000 0.000 0.295 152 V C -1.425 174.724 176.094 0.091 0.000 1.025 152 V CA -0.639 61.729 62.300 0.113 0.000 0.859 152 V CB 0.979 32.879 31.823 0.129 0.000 0.988 152 V HN 0.878 nan 8.190 nan 0.000 0.431 153 D N 5.137 125.592 120.400 0.092 0.000 2.671 153 D HA 0.618 5.258 4.640 0.000 0.000 0.232 153 D C -3.057 173.287 176.300 0.074 0.000 1.114 153 D CA -1.327 52.718 54.000 0.074 0.000 0.858 153 D CB 2.789 43.630 40.800 0.069 0.000 1.544 153 D HN 0.447 nan 8.370 nan 0.000 0.471 154 P HA 0.068 nan 4.420 nan 0.000 0.268 154 P C -0.312 177.022 177.300 0.057 0.000 1.204 154 P CA -0.118 63.014 63.100 0.052 0.000 0.768 154 P CB 0.356 32.079 31.700 0.038 0.000 0.842 155 T N 1.906 116.498 114.554 0.063 0.000 2.785 155 T HA 0.041 4.391 4.350 0.000 0.000 0.341 155 T C 0.331 175.061 174.700 0.049 0.000 1.093 155 T CA 0.196 62.333 62.100 0.062 0.000 1.103 155 T CB -0.516 68.392 68.868 0.068 0.000 1.011 155 T HN 0.463 nan 8.240 nan 0.000 0.549 156 T N 1.540 116.121 114.554 0.045 0.000 2.784 156 T HA 0.101 4.451 4.350 0.000 0.000 0.291 156 T C 0.945 175.666 174.700 0.035 0.000 0.942 156 T CA -0.760 61.361 62.100 0.036 0.000 1.161 156 T CB 0.278 69.165 68.868 0.032 0.000 0.885 156 T HN 0.672 nan 8.240 nan 0.000 0.534 157 E N 2.460 122.677 120.200 0.028 0.000 2.594 157 E HA -0.015 4.336 4.350 0.000 0.000 0.300 157 E C 0.361 176.972 176.600 0.019 0.000 1.568 157 E CA -0.237 56.178 56.400 0.025 0.000 1.811 157 E CB -0.305 29.407 29.700 0.019 0.000 1.458 157 E HN 0.625 nan 8.360 nan 0.000 0.470 158 N N 1.234 119.948 118.700 0.023 0.000 2.331 158 N HA -0.122 4.618 4.740 0.000 0.000 0.180 158 N C 0.477 175.995 175.510 0.014 0.000 1.019 158 N CA 0.630 53.691 53.050 0.019 0.000 0.881 158 N CB 0.210 38.711 38.487 0.023 0.000 0.972 158 N HN 0.323 nan 8.380 nan 0.000 0.435 159 S N -0.010 115.703 115.700 0.021 0.000 2.549 159 S HA 0.125 4.595 4.470 0.000 0.000 0.279 159 S C -0.266 174.319 174.600 -0.025 0.000 1.321 159 S CA -0.901 57.303 58.200 0.006 0.000 1.054 159 S CB 0.531 63.757 63.200 0.043 0.000 0.899 159 S HN 0.174 nan 8.310 nan 0.000 0.497 160 D N 2.596 122.955 120.400 -0.069 0.000 2.352 160 D HA 0.137 4.777 4.640 0.000 0.000 0.238 160 D C 0.588 176.842 176.300 -0.076 0.000 1.286 160 D CA -0.210 53.743 54.000 -0.079 0.000 0.923 160 D CB 0.354 41.090 40.800 -0.107 0.000 1.146 160 D HN 0.563 nan 8.370 nan 0.000 0.471 161 D N -0.543 119.821 120.400 -0.060 0.000 2.178 161 D HA -0.086 4.554 4.640 0.000 0.000 0.217 161 D C 1.399 177.675 176.300 -0.039 0.000 0.992 161 D CA 0.928 54.906 54.000 -0.037 0.000 0.895 161 D CB -0.615 40.161 40.800 -0.040 0.000 1.031 161 D HN 0.358 nan 8.370 nan 0.000 0.453 162 S N 0.810 116.472 115.700 -0.064 0.000 3.033 162 S HA 0.031 4.502 4.470 0.000 0.000 0.258 162 S C 1.130 175.711 174.600 -0.031 0.000 1.207 162 S CA -0.103 58.081 58.200 -0.027 0.000 1.248 162 S CB -0.082 63.088 63.200 -0.050 0.000 0.932 162 S HN 0.152 nan 8.310 nan 0.000 0.472 163 E N 0.509 120.612 120.200 -0.162 0.000 2.051 163 E HA -0.157 4.193 4.350 0.000 0.000 0.192 163 E C 0.147 176.466 176.600 -0.468 0.000 0.991 163 E CA 1.239 57.398 56.400 -0.402 0.000 0.799 163 E CB -0.005 29.301 29.700 -0.657 0.000 0.748 163 E HN 0.881 nan 8.360 nan 0.000 0.449 164 Y N -1.353 118.928 120.300 -0.031 0.000 2.636 164 Y HA 0.217 4.767 4.550 0.000 0.000 0.260 164 Y C -0.181 175.655 175.900 -0.106 0.000 1.177 164 Y CA -0.827 57.196 58.100 -0.128 0.000 1.209 164 Y CB -0.081 38.145 38.460 -0.390 0.000 1.166 164 Y HN -0.036 nan 8.280 nan 0.000 0.531 165 F N 1.374 121.295 119.950 -0.048 0.000 2.518 165 F HA 0.199 4.726 4.527 0.000 0.000 0.359 165 F C 1.043 176.830 175.800 -0.022 0.000 1.118 165 F CA -0.374 57.610 58.000 -0.027 0.000 1.287 165 F CB 0.701 39.697 39.000 -0.007 0.000 1.132 165 F HN -0.110 nan 8.300 nan 0.000 0.587 166 S N 4.558 119.819 115.700 -0.731 0.000 2.516 166 S HA 0.021 4.491 4.470 0.000 0.000 0.282 166 S C 1.034 175.423 174.600 -0.352 0.000 1.286 166 S CA -0.229 57.703 58.200 -0.447 0.000 1.066 166 S CB 0.464 63.432 63.200 -0.385 0.000 0.884 166 S HN 0.810 nan 8.310 nan 0.000 0.491 167 Q N 3.832 123.427 119.800 -0.342 0.000 2.500 167 Q HA -0.098 4.242 4.340 0.000 0.000 0.213 167 Q C 0.171 175.916 176.000 -0.425 0.000 0.974 167 Q CA 1.395 56.969 55.803 -0.381 0.000 0.918 167 Q CB -0.271 28.160 28.738 -0.513 0.000 0.980 167 Q HN 0.900 nan 8.270 nan 0.000 0.505 168 Y N 0.560 120.832 120.300 -0.046 0.000 2.478 168 Y HA 0.268 4.818 4.550 0.000 0.000 0.261 168 Y C 1.140 177.023 175.900 -0.029 0.000 1.127 168 Y CA -0.498 57.583 58.100 -0.031 0.000 1.288 168 Y CB 0.330 38.770 38.460 -0.033 0.000 1.084 168 Y HN 0.032 nan 8.280 nan 0.000 0.530 169 S N 0.775 116.496 115.700 0.035 0.000 2.558 169 S HA -0.036 4.434 4.470 0.000 0.000 0.287 169 S C 1.537 176.201 174.600 0.108 0.000 1.321 169 S CA -0.283 57.968 58.200 0.084 0.000 1.048 169 S CB 0.629 63.861 63.200 0.052 0.000 0.844 169 S HN 0.444 nan 8.310 nan 0.000 0.512 170 R N 1.396 121.921 120.500 0.042 0.000 2.316 170 R HA 0.096 4.436 4.340 0.000 0.000 0.202 170 R C -0.475 175.582 176.300 -0.405 0.000 1.029 170 R CA 0.674 56.620 56.100 -0.258 0.000 1.018 170 R CB 0.014 29.990 30.300 -0.540 0.000 0.888 170 R HN 0.535 nan 8.270 nan 0.000 0.471 171 F N -0.212 119.879 119.950 0.235 0.000 2.598 171 F HA 0.289 4.816 4.527 0.000 0.000 0.327 171 F C -0.069 175.920 175.800 0.315 0.000 1.057 171 F CA -1.170 56.997 58.000 0.277 0.000 0.957 171 F CB 1.484 40.700 39.000 0.360 0.000 1.278 171 F HN -0.105 nan 8.300 nan 0.000 0.484 172 E N 0.654 121.069 120.200 0.358 0.000 2.317 172 E HA 0.598 4.948 4.350 0.000 0.000 0.270 172 E C -1.576 174.990 176.600 -0.057 0.000 0.885 172 E CA -0.796 55.688 56.400 0.139 0.000 0.760 172 E CB 2.574 32.334 29.700 0.101 0.000 1.227 172 E HN 0.498 nan 8.360 nan 0.000 0.434 173 I N 3.413 123.794 120.570 -0.315 0.000 2.342 173 I HA 0.084 4.254 4.170 0.000 0.000 0.291 173 I C 0.886 176.913 176.117 -0.150 0.000 1.010 173 I CA -0.406 60.705 61.300 -0.315 0.000 1.308 173 I CB 0.875 38.551 38.000 -0.540 0.000 1.400 173 I HN 0.595 nan 8.210 nan 0.000 0.488 174 L N 4.162 125.326 121.223 -0.098 0.000 2.202 174 L HA 0.237 4.577 4.340 0.000 0.000 0.205 174 L C 0.201 177.028 176.870 -0.072 0.000 1.083 174 L CA 0.807 55.604 54.840 -0.071 0.000 0.790 174 L CB -0.010 42.013 42.059 -0.060 0.000 0.942 174 L HN 0.608 nan 8.230 nan 0.000 0.452 175 D N -1.648 118.703 120.400 -0.083 0.000 2.706 175 D HA 0.358 4.999 4.640 0.000 0.000 0.227 175 D C -1.549 174.706 176.300 -0.074 0.000 1.233 175 D CA -0.122 53.838 54.000 -0.067 0.000 0.768 175 D CB 2.831 43.600 40.800 -0.050 0.000 1.490 175 D HN -0.349 nan 8.370 nan 0.000 0.458 176 V N 2.015 121.903 119.914 -0.043 0.000 2.483 176 V HA 0.682 4.802 4.120 0.000 0.000 0.297 176 V C 0.037 176.132 176.094 0.001 0.000 1.027 176 V CA -0.585 61.707 62.300 -0.013 0.000 0.855 176 V CB 1.633 33.491 31.823 0.059 0.000 0.995 176 V HN 0.716 nan 8.190 nan 0.000 0.424 177 T N 1.907 116.460 114.554 -0.002 0.000 2.907 177 T HA 0.770 5.120 4.350 0.000 0.000 0.292 177 T C -0.975 173.728 174.700 0.004 0.000 1.043 177 T CA -0.939 61.161 62.100 -0.001 0.000 1.003 177 T CB 2.316 71.178 68.868 -0.010 0.000 1.084 177 T HN 0.578 nan 8.240 nan 0.000 0.483 178 Q N 1.098 120.902 119.800 0.006 0.000 2.348 178 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 178 Q C -1.185 174.817 176.000 0.004 0.000 1.067 178 Q CA -1.071 54.736 55.803 0.007 0.000 0.839 178 Q CB 2.989 31.736 28.738 0.014 0.000 1.354 178 Q HN 0.745 nan 8.270 nan 0.000 0.447 179 K N 0.864 121.265 120.400 0.002 0.000 2.477 179 K HA 0.403 4.723 4.320 0.000 0.000 0.255 179 K C -1.509 175.094 176.600 0.006 0.000 0.952 179 K CA -0.665 55.623 56.287 0.001 0.000 0.826 179 K CB 2.243 34.739 32.500 -0.006 0.000 1.331 179 K HN 0.655 nan 8.250 nan 0.000 0.437 180 K N 1.738 122.144 120.400 0.009 0.000 2.259 180 K HA 0.475 4.795 4.320 0.000 0.000 0.252 180 K C -0.793 175.811 176.600 0.007 0.000 0.936 180 K CA -0.881 55.414 56.287 0.015 0.000 0.810 180 K CB 1.664 34.180 32.500 0.027 0.000 1.143 180 K HN 0.427 nan 8.250 nan 0.000 0.427 181 N N 0.574 119.277 118.700 0.005 0.000 2.469 181 N HA 0.311 5.051 4.740 0.000 0.000 0.286 181 N C -1.441 174.074 175.510 0.008 0.000 1.275 181 N CA -0.962 52.085 53.050 -0.005 0.000 0.790 181 N CB 2.160 40.631 38.487 -0.025 0.000 1.446 181 N HN 0.602 nan 8.380 nan 0.000 0.501 182 S N 0.538 116.235 115.700 -0.005 0.000 2.614 182 S HA 0.568 5.038 4.470 0.000 0.000 0.275 182 S C -1.438 173.139 174.600 -0.037 0.000 1.161 182 S CA -0.491 57.714 58.200 0.008 0.000 0.969 182 S CB 0.674 63.882 63.200 0.013 0.000 1.059 182 S HN 0.266 nan 8.310 nan 0.000 0.482 183 V N 3.402 123.283 119.914 -0.056 0.000 2.925 183 V HA 0.586 4.706 4.120 0.000 0.000 0.311 183 V C -0.101 175.831 176.094 -0.270 0.000 1.104 183 V CA -0.751 61.418 62.300 -0.219 0.000 0.954 183 V CB 2.370 33.965 31.823 -0.380 0.000 1.022 183 V HN 0.824 nan 8.190 nan 0.000 0.427 184 T N 3.307 117.679 114.554 -0.303 0.000 2.795 184 T HA 0.640 4.990 4.350 0.000 0.000 0.282 184 T C -0.960 173.516 174.700 -0.372 0.000 0.980 184 T CA 0.015 61.999 62.100 -0.193 0.000 1.012 184 T CB 0.406 69.222 68.868 -0.087 0.000 0.936 184 T HN 0.413 nan 8.240 nan 0.000 0.457 185 Y N 0.646 121.003 120.300 0.095 0.000 2.453 185 Y HA 0.292 4.842 4.550 0.000 0.000 0.326 185 Y C 1.921 177.831 175.900 0.016 0.000 1.186 185 Y CA -0.870 57.244 58.100 0.022 0.000 1.200 185 Y CB 1.082 39.504 38.460 -0.064 0.000 1.247 185 Y HN 0.605 nan 8.280 nan 0.000 0.482 186 S N -0.230 115.568 115.700 0.164 0.000 2.419 186 S HA -0.208 4.263 4.470 0.000 0.000 0.233 186 S C 1.911 176.553 174.600 0.070 0.000 1.016 186 S CA 1.434 59.685 58.200 0.085 0.000 0.974 186 S CB -0.614 62.627 63.200 0.069 0.000 0.786 186 S HN 0.912 nan 8.310 nan 0.000 0.492 187 C N 0.234 119.578 119.300 0.074 0.000 2.467 187 C HA 0.289 4.749 4.460 0.000 0.000 0.279 187 C C 1.039 176.061 174.990 0.054 0.000 1.347 187 C CA -1.229 57.807 59.018 0.031 0.000 1.748 187 C CB -1.549 26.171 27.740 -0.034 0.000 1.977 187 C HN 0.524 nan 8.230 nan 0.000 0.501 188 C N -0.127 119.237 119.300 0.107 0.000 2.994 188 C HA 0.542 5.002 4.460 0.000 0.000 0.305 188 C C -1.554 173.515 174.990 0.131 0.000 1.251 188 C CA -0.605 58.496 59.018 0.138 0.000 1.478 188 C CB 1.417 29.302 27.740 0.241 0.000 1.922 188 C HN 0.251 nan 8.230 nan 0.000 0.472 189 P HA 0.035 nan 4.420 nan 0.000 0.230 189 P C 0.164 177.450 177.300 -0.023 0.000 1.168 189 P CA 1.170 64.279 63.100 0.015 0.000 0.793 189 P CB 0.353 32.044 31.700 -0.015 0.000 0.851 190 E N 0.262 120.428 120.200 -0.056 0.000 2.314 190 E HA 0.466 4.816 4.350 0.000 0.000 0.262 190 E C -0.009 176.508 176.600 -0.138 0.000 1.093 190 E CA -0.639 55.632 56.400 -0.215 0.000 0.908 190 E CB 1.085 30.458 29.700 -0.546 0.000 1.091 190 E HN -0.006 nan 8.360 nan 0.000 0.425 191 A N 1.712 124.425 122.820 -0.177 0.000 2.310 191 A HA 0.460 4.780 4.320 0.000 0.000 0.299 191 A C -1.215 176.275 177.584 -0.158 0.000 1.147 191 A CA -0.349 51.642 52.037 -0.076 0.000 0.818 191 A CB 0.165 19.130 19.000 -0.058 0.000 1.096 191 A HN 0.482 nan 8.150 nan 0.000 0.495 192 Y N 0.763 121.144 120.300 0.136 0.000 2.364 192 Y HA 0.368 4.918 4.550 0.000 0.000 0.340 192 Y C 0.525 176.517 175.900 0.154 0.000 0.975 192 Y CA -0.421 57.808 58.100 0.215 0.000 1.089 192 Y CB 1.568 40.244 38.460 0.359 0.000 1.192 192 Y HN 0.693 nan 8.280 nan 0.000 0.454 193 E N 2.381 122.738 120.200 0.261 0.000 2.313 193 E HA 0.324 4.674 4.350 0.000 0.000 0.272 193 E C -1.204 175.501 176.600 0.176 0.000 1.038 193 E CA -0.592 55.909 56.400 0.169 0.000 0.863 193 E CB 1.121 30.895 29.700 0.124 0.000 1.060 193 E HN 0.688 nan 8.360 nan 0.000 0.402 194 D N -0.943 119.516 120.400 0.098 0.000 2.596 194 D HA 0.391 5.032 4.640 0.000 0.000 0.234 194 D C -1.271 175.058 176.300 0.048 0.000 1.181 194 D CA -0.779 53.264 54.000 0.071 0.000 0.856 194 D CB 1.174 41.952 40.800 -0.036 0.000 1.498 194 D HN 0.098 nan 8.370 nan 0.000 0.446 195 V N 0.605 120.551 119.914 0.052 0.000 2.427 195 V HA 0.362 4.482 4.120 0.000 0.000 0.286 195 V C -0.134 175.964 176.094 0.007 0.000 1.034 195 V CA -0.667 61.651 62.300 0.031 0.000 0.893 195 V CB 1.322 33.169 31.823 0.040 0.000 0.982 195 V HN 0.551 nan 8.190 nan 0.000 0.452 196 E N 2.930 123.125 120.200 -0.007 0.000 2.109 196 E HA 0.460 4.810 4.350 0.000 0.000 0.278 196 E C -1.189 175.397 176.600 -0.023 0.000 0.954 196 E CA -0.409 55.977 56.400 -0.022 0.000 0.779 196 E CB 1.977 31.662 29.700 -0.024 0.000 1.093 196 E HN 0.479 nan 8.360 nan 0.000 0.401 197 V N 3.231 123.121 119.914 -0.039 0.000 2.350 197 V HA 0.171 4.291 4.120 0.000 0.000 0.276 197 V C -0.136 175.935 176.094 -0.038 0.000 1.028 197 V CA -0.540 61.746 62.300 -0.023 0.000 0.860 197 V CB 1.450 33.261 31.823 -0.019 0.000 0.990 197 V HN 0.586 nan 8.190 nan 0.000 0.453 198 S N 5.833 121.516 115.700 -0.029 0.000 2.410 198 S HA 0.497 4.967 4.470 0.000 0.000 0.304 198 S C -0.408 174.144 174.600 -0.081 0.000 1.095 198 S CA -0.334 57.834 58.200 -0.053 0.000 1.089 198 S CB 0.855 64.032 63.200 -0.039 0.000 0.968 198 S HN 0.576 nan 8.310 nan 0.000 0.480 199 L N 5.170 126.299 121.223 -0.157 0.000 2.262 199 L HA 0.409 4.749 4.340 0.000 0.000 0.288 199 L C -0.081 176.747 176.870 -0.070 0.000 1.035 199 L CA -0.043 54.629 54.840 -0.280 0.000 0.820 199 L CB 0.436 42.067 42.059 -0.713 0.000 1.204 199 L HN 0.609 nan 8.230 nan 0.000 0.424 200 N N 5.546 124.211 118.700 -0.059 0.000 2.437 200 N HA 0.463 5.203 4.740 0.000 0.000 0.259 200 N C -1.503 174.019 175.510 0.019 0.000 0.983 200 N CA -0.417 52.619 53.050 -0.023 0.000 0.937 200 N CB 0.659 39.109 38.487 -0.061 0.000 1.122 200 N HN 0.509 nan 8.380 nan 0.000 0.499 201 F N 1.614 121.450 119.950 -0.189 0.000 2.645 201 F HA 0.633 5.160 4.527 0.000 0.000 0.310 201 F C -1.348 174.418 175.800 -0.056 0.000 1.102 201 F CA -1.204 56.692 58.000 -0.172 0.000 0.952 201 F CB 1.019 39.855 39.000 -0.273 0.000 1.326 201 F HN 0.389 nan 8.300 nan 0.000 0.456 202 R N 1.171 121.661 120.500 -0.017 0.000 2.799 202 R HA 0.566 4.906 4.340 0.000 0.000 0.270 202 R C -1.662 174.804 176.300 0.276 0.000 1.010 202 R CA -1.309 54.782 56.100 -0.015 0.000 0.916 202 R CB 1.818 32.083 30.300 -0.060 0.000 1.228 202 R HN 0.771 nan 8.270 nan 0.000 0.469 203 K N 1.992 122.526 120.400 0.223 0.000 2.379 203 K HA 0.110 4.430 4.320 0.000 0.000 0.284 203 K C -0.709 175.877 176.600 -0.023 0.000 1.044 203 K CA -0.207 56.088 56.287 0.013 0.000 0.974 203 K CB 0.697 33.161 32.500 -0.061 0.000 0.962 203 K HN 0.497 nan 8.250 nan 0.000 0.474 204 K N 1.904 122.272 120.400 -0.053 0.000 2.336 204 K HA 0.267 4.587 4.320 0.000 0.000 0.262 204 K C 0.346 176.918 176.600 -0.046 0.000 0.992 204 K CA 0.016 56.285 56.287 -0.030 0.000 0.927 204 K CB 0.885 33.374 32.500 -0.018 0.000 0.956 204 K HN 0.789 nan 8.250 nan 0.000 0.495 205 G N 0.000 108.784 108.800 -0.027 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925