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 1oc9_1_B DATA FIRST_RESID 15 DATA SEQUENCE HMSGLKKFFP YSTNVLKGAA ADIALPSLAG KTVFFYFSAS WCPPCRAFTP DATA SEQUENCE QLIDFYKAHA EKKNFEVMLI SWDESAEDFK DYYAKMPWLA LPFEDRKGME DATA SEQUENCE FLTTGFDVKS IPTLVGVEAD SGNIITTQAR TMVVKDPEAK DFPWPNVE 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.352 175.328 0.041 0.000 0.993 15 H CA 0.000 56.067 56.048 0.031 0.000 1.023 15 H CB 0.000 29.777 29.762 0.024 0.000 1.292 16 M N 2.685 122.132 119.600 -0.255 0.000 2.537 16 M HA -0.230 4.250 4.480 -0.000 0.000 0.205 16 M C 1.370 177.650 176.300 -0.033 0.000 0.450 16 M CA 1.124 56.271 55.300 -0.256 0.000 0.553 16 M CB -2.750 29.620 32.600 -0.382 0.000 2.046 16 M HN 0.599 nan 8.290 nan 0.000 0.797 17 S N 0.458 116.179 115.700 0.035 0.000 2.368 17 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 17 S C 1.810 176.472 174.600 0.104 0.000 1.044 17 S CA 2.497 60.739 58.200 0.069 0.000 1.062 17 S CB -0.181 63.062 63.200 0.072 0.000 0.931 17 S HN 0.802 nan 8.310 nan 0.000 0.440 18 G N 1.258 110.129 108.800 0.117 0.000 2.433 18 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 18 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 18 G C 1.388 176.476 174.900 0.313 0.000 1.186 18 G CA 1.070 46.281 45.100 0.184 0.000 0.779 18 G HN 0.502 nan 8.290 nan 0.000 0.543 19 L N 0.768 122.128 121.223 0.228 0.000 2.131 19 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 19 L C 2.615 179.769 176.870 0.473 0.000 1.092 19 L CA 1.980 56.982 54.840 0.271 0.000 0.759 19 L CB -0.454 41.671 42.059 0.110 0.000 0.903 19 L HN 0.243 nan 8.230 nan 0.000 0.435 20 K N -0.807 119.775 120.400 0.303 0.000 2.211 20 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 20 K C 1.754 178.541 176.600 0.312 0.000 1.047 20 K CA 0.952 57.412 56.287 0.287 0.000 0.935 20 K CB 0.107 32.689 32.500 0.136 0.000 0.728 20 K HN 0.209 nan 8.250 nan 0.000 0.452 21 K N -0.166 120.411 120.400 0.295 0.000 2.365 21 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 21 K C 1.495 178.193 176.600 0.164 0.000 1.045 21 K CA 0.758 57.142 56.287 0.161 0.000 0.962 21 K CB -0.032 32.521 32.500 0.088 0.000 0.759 21 K HN 0.170 nan 8.250 nan 0.000 0.469 22 F N -0.075 119.931 119.950 0.092 0.000 2.604 22 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 22 F C 0.534 176.072 175.800 -0.437 0.000 1.131 22 F CA 0.495 58.420 58.000 -0.125 0.000 1.457 22 F CB -0.127 38.713 39.000 -0.267 0.000 1.095 22 F HN -0.156 nan 8.300 nan 0.000 0.574 23 F N 0.697 120.770 119.950 0.204 0.000 2.523 23 F HA 0.345 4.872 4.527 -0.000 0.000 0.322 23 F C -1.738 173.954 175.800 -0.179 0.000 1.361 23 F CA -2.233 55.802 58.000 0.057 0.000 1.151 23 F CB 0.186 39.264 39.000 0.131 0.000 1.391 23 F HN -0.230 nan 8.300 nan 0.000 0.566 24 P HA -0.088 nan 4.420 nan 0.000 0.239 24 P C 0.064 176.955 177.300 -0.682 0.000 1.184 24 P CA 1.322 63.984 63.100 -0.730 0.000 0.760 24 P CB 0.012 30.880 31.700 -1.386 0.000 0.884 25 Y N -1.968 118.302 120.300 -0.049 0.000 2.610 25 Y HA 0.318 4.868 4.550 -0.000 0.000 0.254 25 Y C 0.572 176.491 175.900 0.031 0.000 1.110 25 Y CA -0.312 57.776 58.100 -0.021 0.000 1.238 25 Y CB 0.479 38.913 38.460 -0.043 0.000 1.322 25 Y HN -0.210 nan 8.280 nan 0.000 0.547 26 S N -0.227 115.594 115.700 0.202 0.000 2.571 26 S HA 0.305 4.775 4.470 -0.000 0.000 0.284 26 S C 0.797 175.448 174.600 0.085 0.000 1.128 26 S CA -0.281 58.008 58.200 0.149 0.000 0.970 26 S CB 1.652 64.963 63.200 0.185 0.000 1.039 26 S HN 0.360 nan 8.310 nan 0.000 0.485 27 T N -0.551 114.026 114.554 0.039 0.000 3.031 27 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 27 T C 0.442 175.119 174.700 -0.039 0.000 1.060 27 T CA 0.341 62.442 62.100 0.002 0.000 1.135 27 T CB -0.061 68.815 68.868 0.015 0.000 0.896 27 T HN 0.429 nan 8.240 nan 0.000 0.472 28 N N 1.137 119.822 118.700 -0.024 0.000 2.265 28 N HA 0.586 5.326 4.740 -0.000 0.000 0.300 28 N C -0.979 174.511 175.510 -0.034 0.000 1.148 28 N CA -0.467 52.560 53.050 -0.037 0.000 0.772 28 N CB 3.001 41.487 38.487 -0.002 0.000 1.434 28 N HN 0.301 nan 8.380 nan 0.000 0.481 29 V N -1.296 118.590 119.914 -0.046 0.000 3.103 29 V HA 0.652 4.772 4.120 -0.000 0.000 0.318 29 V C 0.187 176.308 176.094 0.045 0.000 1.114 29 V CA -0.980 61.313 62.300 -0.013 0.000 1.020 29 V CB 1.219 33.000 31.823 -0.069 0.000 1.085 29 V HN 0.417 nan 8.190 nan 0.000 0.446 30 L N 1.093 122.366 121.223 0.082 0.000 2.456 30 L HA 0.659 4.999 4.340 -0.000 0.000 0.257 30 L C 0.044 177.044 176.870 0.217 0.000 1.162 30 L CA -0.325 54.611 54.840 0.160 0.000 0.808 30 L CB 0.701 42.891 42.059 0.217 0.000 1.136 30 L HN 0.872 nan 8.230 nan 0.000 0.466 31 K N 0.962 121.521 120.400 0.266 0.000 2.805 31 K HA 0.443 4.763 4.320 -0.000 0.000 0.276 31 K C -0.307 176.392 176.600 0.164 0.000 1.209 31 K CA 0.508 56.938 56.287 0.239 0.000 1.065 31 K CB 0.481 33.071 32.500 0.149 0.000 1.363 31 K HN 0.804 nan 8.250 nan 0.000 0.546 32 G N 2.204 111.080 108.800 0.128 0.000 2.536 32 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 32 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 32 G C 0.806 175.741 174.900 0.058 0.000 1.152 32 G CA 0.299 45.369 45.100 -0.049 0.000 0.970 32 G HN 1.143 nan 8.290 nan 0.000 0.549 33 A N 0.589 123.430 122.820 0.035 0.000 2.238 33 A HA 0.730 5.050 4.320 -0.000 0.000 0.210 33 A C 2.429 180.064 177.584 0.085 0.000 1.179 33 A CA 1.755 53.830 52.037 0.064 0.000 0.827 33 A CB -0.751 18.266 19.000 0.029 0.000 0.856 33 A HN 2.273 nan 8.150 nan 0.000 0.488 34 A N -0.031 122.841 122.820 0.087 0.000 2.848 34 A HA 0.254 4.574 4.320 -0.000 0.000 0.181 34 A C 1.817 179.456 177.584 0.091 0.000 1.005 34 A CA 2.361 54.447 52.037 0.081 0.000 1.013 34 A CB -1.058 17.991 19.000 0.082 0.000 0.808 34 A HN 2.146 nan 8.150 nan 0.000 0.570 35 A N -1.805 121.075 122.820 0.099 0.000 3.897 35 A HA -0.034 4.286 4.320 -0.000 0.000 0.203 35 A C 0.255 177.874 177.584 0.058 0.000 1.260 35 A CA 1.374 53.464 52.037 0.088 0.000 1.394 35 A CB -2.320 16.735 19.000 0.091 0.000 0.991 35 A HN 1.329 nan 8.150 nan 0.000 0.808 36 D N -0.278 120.152 120.400 0.050 0.000 2.571 36 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 36 D C 0.061 176.375 176.300 0.023 0.000 1.267 36 D CA -0.395 53.624 54.000 0.033 0.000 0.823 36 D CB 0.063 40.882 40.800 0.032 0.000 1.056 36 D HN 0.362 nan 8.370 nan 0.000 0.494 37 I N 1.776 122.360 120.570 0.023 0.000 2.396 37 I HA 0.447 4.616 4.170 -0.000 0.000 0.289 37 I C 0.616 176.716 176.117 -0.028 0.000 1.056 37 I CA -0.911 60.393 61.300 0.008 0.000 1.365 37 I CB 0.280 38.291 38.000 0.019 0.000 1.407 37 I HN 0.103 nan 8.210 nan 0.000 0.509 38 A N 6.765 129.568 122.820 -0.028 0.000 2.306 38 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 38 A C 1.123 178.661 177.584 -0.076 0.000 1.164 38 A CA -0.581 51.427 52.037 -0.048 0.000 0.822 38 A CB 0.780 19.769 19.000 -0.018 0.000 1.130 38 A HN 0.807 nan 8.150 nan 0.000 0.496 39 L N 1.749 122.896 121.223 -0.126 0.000 2.127 39 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 39 L C -0.654 176.155 176.870 -0.102 0.000 1.089 39 L CA 1.329 56.076 54.840 -0.154 0.000 0.757 39 L CB -1.343 40.602 42.059 -0.190 0.000 0.899 39 L HN 0.511 nan 8.230 nan 0.000 0.434 40 P HA -0.194 nan 4.420 nan 0.000 0.218 40 P C 1.792 179.079 177.300 -0.021 0.000 1.146 40 P CA 1.715 64.768 63.100 -0.077 0.000 0.813 40 P CB -0.095 31.614 31.700 0.015 0.000 0.778 41 S N -0.614 115.081 115.700 -0.008 0.000 2.419 41 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 41 S C 1.538 176.146 174.600 0.014 0.000 1.016 41 S CA 0.950 59.158 58.200 0.014 0.000 0.974 41 S CB -1.541 61.668 63.200 0.014 0.000 0.786 41 S HN 0.159 nan 8.310 nan 0.000 0.492 42 L N 1.670 122.888 121.223 -0.010 0.000 2.660 42 L HA 0.340 4.680 4.340 -0.000 0.000 0.238 42 L C 1.141 178.015 176.870 0.007 0.000 1.161 42 L CA -0.252 54.590 54.840 0.003 0.000 0.937 42 L CB -1.128 40.921 42.059 -0.017 0.000 1.122 42 L HN 0.301 nan 8.230 nan 0.000 0.435 43 A N 0.254 123.082 122.820 0.013 0.000 2.511 43 A HA 0.417 4.737 4.320 -0.000 0.000 0.242 43 A C 1.535 179.152 177.584 0.055 0.000 1.069 43 A CA 0.582 52.639 52.037 0.034 0.000 0.763 43 A CB 0.015 19.082 19.000 0.111 0.000 1.001 43 A HN 0.594 nan 8.150 nan 0.000 0.498 44 G N 1.535 110.369 108.800 0.057 0.000 2.196 44 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.268 44 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.268 44 G C 0.374 175.310 174.900 0.059 0.000 0.975 44 G CA 1.249 46.383 45.100 0.058 0.000 0.648 44 G HN 0.878 nan 8.290 nan 0.000 0.538 45 K N -0.074 120.362 120.400 0.059 0.000 2.132 45 K HA 0.584 4.904 4.320 -0.000 0.000 0.241 45 K C -0.008 176.638 176.600 0.078 0.000 1.000 45 K CA -0.379 55.961 56.287 0.089 0.000 0.911 45 K CB 0.868 33.428 32.500 0.099 0.000 1.093 45 K HN 0.050 nan 8.250 nan 0.000 0.460 46 T N 1.129 115.763 114.554 0.133 0.000 2.799 46 T HA 0.307 4.657 4.350 -0.000 0.000 0.286 46 T C -0.621 174.063 174.700 -0.026 0.000 0.973 46 T CA -0.608 61.497 62.100 0.008 0.000 1.035 46 T CB 0.943 69.831 68.868 0.034 0.000 0.932 46 T HN 0.123 nan 8.240 nan 0.000 0.469 47 V N 4.209 124.022 119.914 -0.169 0.000 2.448 47 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 47 V C -0.855 175.075 176.094 -0.273 0.000 1.025 47 V CA -0.875 61.341 62.300 -0.140 0.000 0.859 47 V CB 1.283 33.034 31.823 -0.120 0.000 0.988 47 V HN 0.819 nan 8.190 nan 0.000 0.431 48 F N 4.467 124.368 119.950 -0.081 0.000 2.385 48 F HA 0.549 5.076 4.527 -0.000 0.000 0.360 48 F C -0.111 175.568 175.800 -0.201 0.000 1.122 48 F CA -0.392 57.549 58.000 -0.098 0.000 1.090 48 F CB 1.112 39.996 39.000 -0.193 0.000 1.150 48 F HN 0.334 nan 8.300 nan 0.000 0.472 49 F N 3.863 123.815 119.950 0.003 0.000 2.421 49 F HA 0.167 4.694 4.527 -0.000 0.000 0.358 49 F C -0.298 175.483 175.800 -0.032 0.000 1.115 49 F CA -0.711 57.223 58.000 -0.109 0.000 1.160 49 F CB 0.313 39.168 39.000 -0.243 0.000 1.123 49 F HN 0.307 nan 8.300 nan 0.000 0.508 50 Y N 5.530 125.721 120.300 -0.182 0.000 2.417 50 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 50 Y C -1.318 174.480 175.900 -0.170 0.000 0.961 50 Y CA -2.267 55.748 58.100 -0.140 0.000 1.215 50 Y CB -0.033 38.252 38.460 -0.291 0.000 1.120 50 Y HN 0.347 nan 8.280 nan 0.000 0.499 51 F N 4.082 123.880 119.950 -0.254 0.000 2.421 51 F HA 0.495 5.022 4.527 -0.000 0.000 0.358 51 F C 0.651 176.007 175.800 -0.740 0.000 1.115 51 F CA 0.161 57.892 58.000 -0.449 0.000 1.160 51 F CB 1.028 39.732 39.000 -0.493 0.000 1.123 51 F HN 0.400 nan 8.300 nan 0.000 0.508 52 S N 1.879 117.251 115.700 -0.547 0.000 2.656 52 S HA 0.942 5.412 4.470 -0.000 0.000 0.273 52 S C -1.467 172.932 174.600 -0.336 0.000 1.168 52 S CA -0.317 57.565 58.200 -0.530 0.000 0.817 52 S CB 1.558 64.334 63.200 -0.707 0.000 1.146 52 S HN 0.874 nan 8.310 nan 0.000 0.475 53 A N 0.525 123.010 122.820 -0.558 0.000 2.608 53 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 53 A C 0.586 177.424 177.584 -1.244 0.000 1.066 53 A CA 0.187 51.680 52.037 -0.906 0.000 0.676 53 A CB 0.583 18.858 19.000 -1.209 0.000 1.277 53 A HN 1.418 nan 8.150 nan 0.000 0.413 54 S N 0.127 115.051 115.700 -1.294 0.000 2.447 54 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 54 S C 1.143 175.579 174.600 -0.273 0.000 1.006 54 S CA 1.401 59.103 58.200 -0.830 0.000 0.957 54 S CB -0.521 62.430 63.200 -0.415 0.000 0.773 54 S HN 1.214 nan 8.310 nan 0.000 0.507 55 W N 0.549 121.757 121.300 -0.154 0.000 3.377 55 W HA 0.483 5.143 4.660 -0.000 0.000 0.277 55 W C 0.141 176.656 176.519 -0.007 0.000 1.311 55 W CA -0.976 56.343 57.345 -0.044 0.000 1.703 55 W CB -1.297 28.162 29.460 -0.002 0.000 1.095 55 W HN 0.313 nan 8.180 nan 0.000 0.715 56 C N 4.228 123.470 119.300 -0.097 0.000 2.264 56 C HA 0.345 4.805 4.460 -0.000 0.000 0.322 56 C C -0.635 174.366 174.990 0.018 0.000 1.210 56 C CA -2.058 56.927 59.018 -0.054 0.000 1.539 56 C CB 0.595 28.138 27.740 -0.329 0.000 2.167 56 C HN -0.108 nan 8.230 nan 0.000 0.463 57 P HA -0.085 nan 4.420 nan 0.000 0.214 57 P C -1.399 175.947 177.300 0.077 0.000 1.163 57 P CA 2.132 65.278 63.100 0.078 0.000 0.883 57 P CB -0.660 31.088 31.700 0.081 0.000 0.788 58 P HA -0.119 nan 4.420 nan 0.000 0.218 58 P C 1.125 178.500 177.300 0.126 0.000 1.149 58 P CA 1.277 64.419 63.100 0.070 0.000 0.817 58 P CB -0.616 31.099 31.700 0.026 0.000 0.785 59 C N -0.057 119.307 119.300 0.107 0.000 2.453 59 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 59 C C 2.992 178.134 174.990 0.254 0.000 1.262 59 C CA 0.733 59.876 59.018 0.208 0.000 1.718 59 C CB -1.716 26.071 27.740 0.078 0.000 2.031 59 C HN 0.254 nan 8.230 nan 0.000 0.480 60 R N 0.982 121.586 120.500 0.173 0.000 2.127 60 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 60 R C 2.048 178.436 176.300 0.147 0.000 1.134 60 R CA 1.728 57.930 56.100 0.170 0.000 0.975 60 R CB -0.281 30.096 30.300 0.128 0.000 0.865 60 R HN 0.530 nan 8.270 nan 0.000 0.447 61 A N -0.461 122.447 122.820 0.147 0.000 2.016 61 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 61 A C 1.712 179.404 177.584 0.180 0.000 1.162 61 A CA 0.508 52.624 52.037 0.133 0.000 0.662 61 A CB -0.364 18.705 19.000 0.114 0.000 0.812 61 A HN 0.488 nan 8.150 nan 0.000 0.450 62 F N 0.824 120.815 119.950 0.068 0.000 2.317 62 F HA 0.026 4.553 4.527 -0.000 0.000 0.293 62 F C 2.255 178.092 175.800 0.063 0.000 1.085 62 F CA 1.754 59.779 58.000 0.043 0.000 1.390 62 F CB -0.639 38.379 39.000 0.030 0.000 1.077 62 F HN 0.151 nan 8.300 nan 0.000 0.517 63 T N 3.073 117.641 114.554 0.024 0.000 2.624 63 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 63 T C -0.491 174.156 174.700 -0.089 0.000 1.041 63 T CA 2.298 64.393 62.100 -0.009 0.000 1.159 63 T CB -1.573 67.429 68.868 0.223 0.000 0.863 63 T HN 0.266 nan 8.240 nan 0.000 0.434 64 P HA -0.101 nan 4.420 nan 0.000 0.220 64 P C 1.322 178.585 177.300 -0.061 0.000 1.148 64 P CA 1.281 64.353 63.100 -0.047 0.000 0.803 64 P CB -0.089 31.602 31.700 -0.016 0.000 0.782 65 Q N -0.697 119.023 119.800 -0.133 0.000 2.083 65 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 65 Q C 2.285 178.194 176.000 -0.152 0.000 0.969 65 Q CA 0.825 56.559 55.803 -0.115 0.000 0.838 65 Q CB -0.662 28.011 28.738 -0.109 0.000 0.900 65 Q HN 0.154 nan 8.270 nan 0.000 0.436 66 L N 0.745 121.686 121.223 -0.469 0.000 2.093 66 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 66 L C 1.929 178.901 176.870 0.169 0.000 1.085 66 L CA 1.419 56.036 54.840 -0.372 0.000 0.755 66 L CB -0.187 41.342 42.059 -0.883 0.000 0.904 66 L HN 0.201 nan 8.230 nan 0.000 0.435 67 I N -0.497 120.176 120.570 0.172 0.000 2.226 67 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 67 I C 1.917 178.173 176.117 0.232 0.000 1.100 67 I CA 1.246 62.671 61.300 0.208 0.000 1.374 67 I CB -0.486 37.492 38.000 -0.037 0.000 1.057 67 I HN 0.293 nan 8.210 nan 0.000 0.413 68 D N 0.588 121.085 120.400 0.162 0.000 2.117 68 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 68 D C 1.949 178.392 176.300 0.239 0.000 0.982 68 D CA 1.235 55.324 54.000 0.148 0.000 0.828 68 D CB -0.409 40.455 40.800 0.107 0.000 0.967 68 D HN 0.214 nan 8.370 nan 0.000 0.464 69 F N 0.557 120.619 119.950 0.187 0.000 2.161 69 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 69 F C 2.241 178.308 175.800 0.444 0.000 1.089 69 F CA 1.052 59.233 58.000 0.302 0.000 1.282 69 F CB -0.356 38.753 39.000 0.182 0.000 1.010 69 F HN -0.068 nan 8.300 nan 0.000 0.485 70 Y N 1.264 121.902 120.300 0.563 0.000 2.109 70 Y HA -0.178 4.372 4.550 -0.000 0.000 0.285 70 Y C 2.341 178.373 175.900 0.220 0.000 1.131 70 Y CA 2.102 60.519 58.100 0.529 0.000 1.121 70 Y CB -0.698 38.102 38.460 0.566 0.000 0.987 70 Y HN -0.067 nan 8.280 nan 0.000 0.495 71 K N -0.256 120.235 120.400 0.151 0.000 2.281 71 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 71 K C 1.859 178.351 176.600 -0.180 0.000 1.046 71 K CA 0.964 57.208 56.287 -0.072 0.000 0.938 71 K CB -0.219 32.287 32.500 0.011 0.000 0.737 71 K HN 0.426 nan 8.250 nan 0.000 0.458 72 A N -0.185 122.525 122.820 -0.184 0.000 2.252 72 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 72 A C 0.677 177.795 177.584 -0.776 0.000 1.188 72 A CA 0.401 52.173 52.037 -0.442 0.000 0.863 72 A CB 0.017 18.738 19.000 -0.465 0.000 0.893 72 A HN 0.283 nan 8.150 nan 0.000 0.495 73 H N -2.649 116.192 119.070 -0.382 0.000 3.650 73 H HA 0.399 4.955 4.556 -0.000 0.000 0.260 73 H C 1.797 176.656 175.328 -0.782 0.000 1.194 73 H CA 0.257 56.011 56.048 -0.490 0.000 1.135 73 H CB 0.301 29.747 29.762 -0.526 0.000 1.612 73 H HN 0.343 nan 8.280 nan 0.000 0.703 74 A N 1.053 123.404 122.820 -0.783 0.000 1.940 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 74 A C 1.945 179.100 177.584 -0.715 0.000 1.176 74 A CA 1.977 53.322 52.037 -1.153 0.000 0.631 74 A CB -0.112 18.307 19.000 -0.969 0.000 0.814 74 A HN 0.448 nan 8.150 nan 0.000 0.446 75 E N -0.698 119.212 120.200 -0.484 0.000 2.021 75 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 75 E C 2.128 178.569 176.600 -0.266 0.000 0.980 75 E CA 1.101 57.316 56.400 -0.309 0.000 0.803 75 E CB -0.135 29.419 29.700 -0.243 0.000 0.766 75 E HN 0.605 nan 8.360 nan 0.000 0.449 76 K N 1.306 121.543 120.400 -0.271 0.000 1.965 76 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 76 K C 1.863 178.347 176.600 -0.194 0.000 1.048 76 K CA 1.539 57.705 56.287 -0.202 0.000 0.960 76 K CB 0.012 32.397 32.500 -0.192 0.000 0.732 76 K HN -0.204 nan 8.250 nan 0.000 0.444 77 K N 1.387 121.625 120.400 -0.270 0.000 2.574 77 K HA -0.094 4.225 4.320 -0.000 0.000 0.193 77 K C -0.568 175.938 176.600 -0.156 0.000 1.035 77 K CA 0.773 56.903 56.287 -0.262 0.000 0.982 77 K CB -1.084 31.040 32.500 -0.627 0.000 0.795 77 K HN 0.612 nan 8.250 nan 0.000 0.491 78 N N 0.145 118.691 118.700 -0.255 0.000 2.631 78 N HA -0.250 4.490 4.740 -0.000 0.000 0.303 78 N C -0.696 174.840 175.510 0.044 0.000 1.241 78 N CA 0.719 53.671 53.050 -0.165 0.000 0.725 78 N CB -1.023 37.423 38.487 -0.068 0.000 0.989 78 N HN 0.146 nan 8.380 nan 0.000 0.548 79 F N -0.847 119.186 119.950 0.139 0.000 2.711 79 F HA 0.886 5.412 4.527 -0.000 0.000 0.313 79 F C -0.484 175.475 175.800 0.264 0.000 1.141 79 F CA -1.471 56.673 58.000 0.241 0.000 0.941 79 F CB 1.147 40.429 39.000 0.471 0.000 1.349 79 F HN 0.359 nan 8.300 nan 0.000 0.464 80 E N 0.190 120.807 120.200 0.694 0.000 2.392 80 E HA 0.799 5.149 4.350 -0.000 0.000 0.269 80 E C -2.086 174.815 176.600 0.501 0.000 0.924 80 E CA -0.895 55.849 56.400 0.573 0.000 0.784 80 E CB 2.468 32.341 29.700 0.287 0.000 1.292 80 E HN 0.676 nan 8.360 nan 0.000 0.447 81 V N 3.040 123.145 119.914 0.318 0.000 2.656 81 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 81 V C -0.476 175.489 176.094 -0.215 0.000 1.051 81 V CA -0.709 61.527 62.300 -0.107 0.000 0.893 81 V CB 1.703 33.145 31.823 -0.635 0.000 0.999 81 V HN 0.782 nan 8.190 nan 0.000 0.426 82 M N 4.932 124.351 119.600 -0.302 0.000 2.259 82 M HA 0.565 5.045 4.480 -0.000 0.000 0.304 82 M C -1.481 174.709 176.300 -0.183 0.000 1.019 82 M CA -0.952 54.224 55.300 -0.206 0.000 0.922 82 M CB 1.736 34.182 32.600 -0.257 0.000 1.600 82 M HN 0.654 nan 8.290 nan 0.000 0.433 83 L N 6.603 127.811 121.223 -0.026 0.000 2.360 83 L HA 0.411 4.750 4.340 -0.000 0.000 0.276 83 L C -1.234 175.633 176.870 -0.004 0.000 1.121 83 L CA 0.308 55.170 54.840 0.037 0.000 0.845 83 L CB 0.407 42.594 42.059 0.214 0.000 1.143 83 L HN 0.518 nan 8.230 nan 0.000 0.452 84 I N 4.931 125.416 120.570 -0.141 0.000 2.405 84 I HA 0.217 4.387 4.170 -0.000 0.000 0.280 84 I C 0.155 176.282 176.117 0.018 0.000 1.027 84 I CA -0.185 61.032 61.300 -0.139 0.000 1.161 84 I CB 0.822 38.465 38.000 -0.596 0.000 1.300 84 I HN 0.671 nan 8.210 nan 0.000 0.463 85 S N 5.569 121.430 115.700 0.268 0.000 2.489 85 S HA 0.253 4.723 4.470 -0.000 0.000 0.277 85 S C -0.106 174.832 174.600 0.564 0.000 1.230 85 S CA -0.205 58.252 58.200 0.429 0.000 1.053 85 S CB 0.421 64.063 63.200 0.736 0.000 0.955 85 S HN 0.487 nan 8.310 nan 0.000 0.488 86 W N 2.970 124.381 121.300 0.184 0.000 3.325 86 W HA 0.334 4.994 4.660 -0.000 0.000 0.370 86 W C 0.118 176.867 176.519 0.383 0.000 1.169 86 W CA -1.437 56.059 57.345 0.252 0.000 1.874 86 W CB -0.629 28.946 29.460 0.191 0.000 1.076 86 W HN 0.610 nan 8.180 nan 0.000 0.684 87 D N 0.792 121.524 120.400 0.552 0.000 2.400 87 D HA -0.059 4.581 4.640 -0.000 0.000 0.238 87 D C 1.379 178.024 176.300 0.575 0.000 1.157 87 D CA 0.619 54.930 54.000 0.518 0.000 0.889 87 D CB 0.831 41.852 40.800 0.368 0.000 1.199 87 D HN 0.389 nan 8.370 nan 0.000 0.436 88 E N -0.499 119.964 120.200 0.440 0.000 2.478 88 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 88 E C 0.272 177.023 176.600 0.251 0.000 1.045 88 E CA -0.136 56.440 56.400 0.293 0.000 0.868 88 E CB 0.194 29.977 29.700 0.138 0.000 0.885 88 E HN 0.275 nan 8.360 nan 0.000 0.505 89 S N -1.264 114.521 115.700 0.141 0.000 2.565 89 S HA 0.593 5.063 4.470 -0.000 0.000 0.269 89 S C 0.560 174.809 174.600 -0.584 0.000 1.153 89 S CA -0.447 57.735 58.200 -0.030 0.000 0.835 89 S CB 1.378 64.587 63.200 0.015 0.000 1.122 89 S HN 0.027 nan 8.310 nan 0.000 0.462 90 A N 1.026 123.500 122.820 -0.576 0.000 1.933 90 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 90 A C 1.728 179.182 177.584 -0.217 0.000 1.175 90 A CA 2.076 53.735 52.037 -0.630 0.000 0.628 90 A CB -1.129 17.823 19.000 -0.079 0.000 0.814 90 A HN 0.874 nan 8.150 nan 0.000 0.444 91 E N 0.739 120.878 120.200 -0.101 0.000 2.047 91 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 91 E C 1.488 178.089 176.600 0.003 0.000 0.987 91 E CA 1.477 57.869 56.400 -0.014 0.000 0.799 91 E CB -0.562 29.141 29.700 0.005 0.000 0.752 91 E HN 0.664 nan 8.360 nan 0.000 0.449 92 D N -0.008 120.385 120.400 -0.011 0.000 2.104 92 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 92 D C 1.567 177.914 176.300 0.078 0.000 0.994 92 D CA 0.959 54.983 54.000 0.039 0.000 0.830 92 D CB -0.319 40.517 40.800 0.060 0.000 0.959 92 D HN 0.136 nan 8.370 nan 0.000 0.452 93 F N 1.624 121.496 119.950 -0.130 0.000 2.069 93 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 93 F C 2.115 177.985 175.800 0.117 0.000 1.113 93 F CA 1.605 59.599 58.000 -0.010 0.000 1.214 93 F CB -0.100 38.740 39.000 -0.267 0.000 0.978 93 F HN -0.226 nan 8.300 nan 0.000 0.474 94 K N 0.199 120.681 120.400 0.136 0.000 2.020 94 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 94 K C 1.786 178.375 176.600 -0.018 0.000 1.050 94 K CA 2.273 58.614 56.287 0.088 0.000 0.929 94 K CB -0.447 32.126 32.500 0.122 0.000 0.714 94 K HN 0.304 nan 8.250 nan 0.000 0.443 95 D N -0.682 119.724 120.400 0.011 0.000 2.183 95 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 95 D C 1.771 178.073 176.300 0.005 0.000 0.969 95 D CA 0.801 54.801 54.000 0.000 0.000 0.842 95 D CB -0.277 40.540 40.800 0.028 0.000 0.957 95 D HN 0.290 nan 8.370 nan 0.000 0.484 96 Y N 0.628 120.862 120.300 -0.110 0.000 2.163 96 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 96 Y C 2.228 178.045 175.900 -0.138 0.000 1.136 96 Y CA 1.218 59.256 58.100 -0.104 0.000 1.147 96 Y CB -0.604 37.810 38.460 -0.077 0.000 0.987 96 Y HN -0.061 nan 8.280 nan 0.000 0.509 97 Y N 0.550 120.576 120.300 -0.456 0.000 2.314 97 Y HA -0.010 4.540 4.550 -0.000 0.000 0.293 97 Y C 2.343 178.013 175.900 -0.383 0.000 1.129 97 Y CA 0.836 58.609 58.100 -0.545 0.000 1.201 97 Y CB -0.943 37.048 38.460 -0.781 0.000 0.999 97 Y HN 0.154 nan 8.280 nan 0.000 0.541 98 A N 0.420 122.978 122.820 -0.436 0.000 2.084 98 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 98 A C 2.078 179.401 177.584 -0.435 0.000 1.161 98 A CA 1.978 53.759 52.037 -0.427 0.000 0.653 98 A CB -0.544 18.325 19.000 -0.219 0.000 0.802 98 A HN 0.555 nan 8.150 nan 0.000 0.457 99 K N -1.355 118.797 120.400 -0.414 0.000 2.393 99 K HA 0.250 4.570 4.320 -0.000 0.000 0.193 99 K C 0.079 176.381 176.600 -0.496 0.000 1.026 99 K CA 0.048 56.111 56.287 -0.373 0.000 1.064 99 K CB 0.150 32.483 32.500 -0.279 0.000 0.833 99 K HN 0.501 nan 8.250 nan 0.000 0.521 100 M N 1.332 120.526 119.600 -0.678 0.000 2.367 100 M HA 0.158 4.638 4.480 -0.000 0.000 0.339 100 M C -1.660 174.079 176.300 -0.935 0.000 1.177 100 M CA -1.948 52.773 55.300 -0.965 0.000 1.068 100 M CB 1.166 33.161 32.600 -1.009 0.000 1.602 100 M HN -0.189 nan 8.290 nan 0.000 0.457 101 P HA 0.025 nan 4.420 nan 0.000 0.232 101 P C -0.203 176.911 177.300 -0.311 0.000 1.170 101 P CA 0.726 63.517 63.100 -0.515 0.000 0.824 101 P CB 0.108 31.657 31.700 -0.253 0.000 0.896 102 W N 1.586 122.737 121.300 -0.248 0.000 1.693 102 W HA 0.413 5.073 4.660 -0.000 0.000 0.496 102 W C 0.408 176.996 176.519 0.115 0.000 2.119 102 W CA -0.682 56.554 57.345 -0.183 0.000 2.376 102 W CB -1.423 27.737 29.460 -0.501 0.000 1.804 102 W HN -0.347 nan 8.180 nan 0.000 0.805 103 L N 1.156 122.693 121.223 0.523 0.000 2.400 103 L HA 0.778 5.118 4.340 -0.000 0.000 0.264 103 L C 0.029 177.033 176.870 0.222 0.000 1.061 103 L CA -1.335 53.706 54.840 0.335 0.000 0.799 103 L CB 0.812 42.969 42.059 0.165 0.000 1.240 103 L HN 0.641 nan 8.230 nan 0.000 0.461 104 A N 1.248 124.065 122.820 -0.005 0.000 2.520 104 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 104 A C -1.349 176.237 177.584 0.004 0.000 1.051 104 A CA -0.542 51.407 52.037 -0.146 0.000 0.690 104 A CB 1.517 20.045 19.000 -0.787 0.000 1.281 104 A HN 0.509 nan 8.150 nan 0.000 0.402 105 L N 3.068 124.343 121.223 0.086 0.000 2.410 105 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 105 L C -2.263 174.636 176.870 0.049 0.000 1.144 105 L CA -1.183 53.736 54.840 0.132 0.000 0.863 105 L CB 0.071 42.254 42.059 0.207 0.000 1.140 105 L HN 0.404 nan 8.230 nan 0.000 0.463 106 P HA -0.092 nan 4.420 nan 0.000 0.262 106 P C 0.257 177.413 177.300 -0.240 0.000 1.182 106 P CA 0.343 63.403 63.100 -0.066 0.000 0.761 106 P CB 0.222 31.923 31.700 0.002 0.000 0.795 107 F N 4.879 124.393 119.950 -0.727 0.000 2.091 107 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 107 F C 1.906 177.525 175.800 -0.301 0.000 1.103 107 F CA 1.836 59.374 58.000 -0.769 0.000 1.228 107 F CB -0.246 38.112 39.000 -1.069 0.000 0.984 107 F HN 0.332 nan 8.300 nan 0.000 0.477 108 E N -0.432 119.636 120.200 -0.219 0.000 2.219 108 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 108 E C 0.769 177.232 176.600 -0.229 0.000 0.998 108 E CA 1.183 57.476 56.400 -0.178 0.000 0.818 108 E CB -1.240 28.439 29.700 -0.034 0.000 0.741 108 E HN 0.429 nan 8.360 nan 0.000 0.477 109 D N 1.092 121.376 120.400 -0.195 0.000 2.688 109 D HA 0.020 4.660 4.640 -0.000 0.000 0.228 109 D C 0.800 176.997 176.300 -0.171 0.000 1.116 109 D CA -0.130 53.792 54.000 -0.130 0.000 1.023 109 D CB 0.039 40.841 40.800 0.003 0.000 1.100 109 D HN -0.122 nan 8.370 nan 0.000 0.487 110 R N 1.154 121.494 120.500 -0.267 0.000 2.096 110 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 110 R C 1.733 177.960 176.300 -0.122 0.000 1.127 110 R CA 0.783 56.737 56.100 -0.244 0.000 0.968 110 R CB -0.102 30.030 30.300 -0.280 0.000 0.861 110 R HN 0.351 nan 8.270 nan 0.000 0.440 111 K N -0.419 119.871 120.400 -0.183 0.000 2.057 111 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 111 K C 2.127 178.779 176.600 0.088 0.000 1.049 111 K CA 1.457 57.628 56.287 -0.195 0.000 0.931 111 K CB -0.386 31.715 32.500 -0.665 0.000 0.714 111 K HN 0.294 nan 8.250 nan 0.000 0.440 112 G N 1.311 110.214 108.800 0.172 0.000 2.422 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 112 G C 1.374 176.465 174.900 0.318 0.000 1.146 112 G CA 0.699 46.022 45.100 0.371 0.000 0.769 112 G HN 0.166 nan 8.290 nan 0.000 0.547 113 M N 0.822 120.546 119.600 0.208 0.000 2.175 113 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 113 M C 2.183 178.663 176.300 0.300 0.000 1.063 113 M CA 1.553 56.998 55.300 0.242 0.000 1.119 113 M CB -0.682 32.012 32.600 0.158 0.000 1.377 113 M HN 0.338 nan 8.290 nan 0.000 0.415 114 E N -0.685 119.642 120.200 0.211 0.000 2.150 114 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 114 E C 1.762 178.507 176.600 0.242 0.000 0.985 114 E CA 1.318 57.830 56.400 0.187 0.000 0.814 114 E CB -0.344 29.414 29.700 0.097 0.000 0.752 114 E HN 0.532 nan 8.360 nan 0.000 0.466 115 F N 1.215 121.253 119.950 0.145 0.000 2.084 115 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 115 F C 1.883 177.732 175.800 0.081 0.000 1.111 115 F CA 1.251 59.309 58.000 0.098 0.000 1.224 115 F CB -0.074 38.997 39.000 0.118 0.000 0.991 115 F HN -0.097 nan 8.300 nan 0.000 0.471 116 L N -0.603 120.810 121.223 0.318 0.000 2.141 116 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 116 L C 2.294 179.432 176.870 0.445 0.000 1.094 116 L CA 1.594 56.627 54.840 0.322 0.000 0.763 116 L CB -1.048 41.275 42.059 0.440 0.000 0.908 116 L HN 0.163 nan 8.230 nan 0.000 0.437 117 T N -1.224 113.606 114.554 0.460 0.000 2.737 117 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 117 T C 1.914 176.678 174.700 0.106 0.000 1.038 117 T CA 1.913 64.230 62.100 0.362 0.000 1.144 117 T CB -0.200 68.933 68.868 0.442 0.000 0.866 117 T HN 0.337 nan 8.240 nan 0.000 0.434 118 T N 1.097 115.665 114.554 0.022 0.000 2.737 118 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 118 T C 2.263 176.845 174.700 -0.197 0.000 1.038 118 T CA 1.273 63.319 62.100 -0.090 0.000 1.144 118 T CB -0.873 67.915 68.868 -0.133 0.000 0.866 118 T HN 0.500 nan 8.240 nan 0.000 0.434 119 G N 0.589 109.186 108.800 -0.338 0.000 2.446 119 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 119 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 119 G C 1.027 175.651 174.900 -0.460 0.000 1.168 119 G CA 0.467 45.251 45.100 -0.526 0.000 0.771 119 G HN 0.494 nan 8.290 nan 0.000 0.551 120 F N 0.338 120.167 119.950 -0.202 0.000 2.797 120 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 120 F C 1.031 176.708 175.800 -0.206 0.000 1.130 120 F CA -0.002 57.884 58.000 -0.191 0.000 1.387 120 F CB 0.067 38.949 39.000 -0.197 0.000 1.107 120 F HN 0.119 nan 8.300 nan 0.000 0.577 121 D N 0.691 121.061 120.400 -0.049 0.000 2.708 121 D HA -0.183 4.456 4.640 -0.000 0.000 0.236 121 D C -0.555 175.703 176.300 -0.069 0.000 1.146 121 D CA 0.166 54.132 54.000 -0.057 0.000 0.662 121 D CB -0.993 39.772 40.800 -0.058 0.000 1.059 121 D HN -0.033 nan 8.370 nan 0.000 0.428 122 V N 1.242 121.078 119.914 -0.130 0.000 2.421 122 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 122 V C 1.672 177.809 176.094 0.071 0.000 1.031 122 V CA 0.528 62.709 62.300 -0.199 0.000 1.032 122 V CB 1.214 32.699 31.823 -0.564 0.000 1.009 122 V HN 0.201 nan 8.190 nan 0.000 0.477 123 K N 2.767 123.197 120.400 0.050 0.000 2.358 123 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 123 K C 0.426 177.161 176.600 0.225 0.000 1.025 123 K CA 0.320 56.695 56.287 0.146 0.000 1.104 123 K CB 0.578 33.115 32.500 0.062 0.000 0.855 123 K HN 0.826 nan 8.250 nan 0.000 0.531 124 S N -0.001 115.766 115.700 0.112 0.000 2.627 124 S HA 0.482 4.952 4.470 -0.000 0.000 0.268 124 S C -1.119 173.325 174.600 -0.259 0.000 1.130 124 S CA -1.312 56.922 58.200 0.055 0.000 0.819 124 S CB 0.751 63.986 63.200 0.058 0.000 1.100 124 S HN 0.193 nan 8.310 nan 0.000 0.465 125 I N -1.694 118.705 120.570 -0.284 0.000 2.892 125 I HA 0.799 4.969 4.170 -0.000 0.000 0.306 125 I C -2.813 173.183 176.117 -0.202 0.000 1.078 125 I CA -2.834 58.236 61.300 -0.383 0.000 1.032 125 I CB 2.090 39.699 38.000 -0.652 0.000 1.229 125 I HN 0.501 nan 8.210 nan 0.000 0.435 126 P HA 0.255 nan 4.420 nan 0.000 0.274 126 P C -0.759 176.447 177.300 -0.156 0.000 1.231 126 P CA 0.028 63.038 63.100 -0.149 0.000 0.790 126 P CB 1.199 32.934 31.700 0.059 0.000 0.951 127 T N 2.365 116.855 114.554 -0.106 0.000 2.928 127 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 127 T C -0.974 173.802 174.700 0.127 0.000 1.000 127 T CA -0.304 61.742 62.100 -0.089 0.000 0.989 127 T CB 0.844 69.565 68.868 -0.246 0.000 1.005 127 T HN 0.236 nan 8.240 nan 0.000 0.442 128 L N 4.997 126.258 121.223 0.065 0.000 2.349 128 L HA 0.792 5.132 4.340 -0.000 0.000 0.278 128 L C -1.340 175.593 176.870 0.104 0.000 0.996 128 L CA -0.534 54.386 54.840 0.135 0.000 0.825 128 L CB 1.466 43.522 42.059 -0.006 0.000 1.243 128 L HN 0.457 nan 8.230 nan 0.000 0.412 129 V N 4.271 124.275 119.914 0.150 0.000 2.531 129 V HA 0.741 4.861 4.120 -0.000 0.000 0.301 129 V C 0.478 176.683 176.094 0.184 0.000 1.034 129 V CA -0.509 61.847 62.300 0.094 0.000 0.865 129 V CB 1.603 33.322 31.823 -0.173 0.000 0.995 129 V HN 0.863 nan 8.190 nan 0.000 0.424 130 G N 3.207 112.080 108.800 0.122 0.000 2.332 130 G HA2 0.644 4.604 3.960 -0.000 0.000 0.310 130 G HA3 0.644 4.604 3.960 -0.000 0.000 0.310 130 G C -0.589 174.236 174.900 -0.125 0.000 1.123 130 G CA -0.390 44.499 45.100 -0.351 0.000 0.873 130 G HN 1.053 nan 8.290 nan 0.000 0.460 131 V N 0.099 119.947 119.914 -0.111 0.000 2.876 131 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 131 V C -0.217 175.840 176.094 -0.061 0.000 1.085 131 V CA -1.358 60.948 62.300 0.010 0.000 0.945 131 V CB 1.951 33.853 31.823 0.131 0.000 1.017 131 V HN 0.813 nan 8.190 nan 0.000 0.428 132 E N 2.905 123.089 120.200 -0.026 0.000 2.166 132 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 132 E C 1.279 177.872 176.600 -0.011 0.000 1.095 132 E CA 0.327 56.716 56.400 -0.019 0.000 0.888 132 E CB 1.494 31.195 29.700 0.003 0.000 1.041 132 E HN 1.039 nan 8.360 nan 0.000 0.414 133 A N 5.142 127.952 122.820 -0.016 0.000 1.948 133 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 133 A C 1.528 179.115 177.584 0.003 0.000 1.177 133 A CA 1.964 53.989 52.037 -0.019 0.000 0.636 133 A CB -0.287 18.708 19.000 -0.008 0.000 0.815 133 A HN 0.761 nan 8.150 nan 0.000 0.449 134 D N -0.637 119.776 120.400 0.023 0.000 2.123 134 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 134 D C 2.368 178.701 176.300 0.056 0.000 0.976 134 D CA 1.838 55.863 54.000 0.041 0.000 0.831 134 D CB -0.186 40.644 40.800 0.051 0.000 0.974 134 D HN 0.601 nan 8.370 nan 0.000 0.469 135 S N -1.376 114.359 115.700 0.058 0.000 2.511 135 S HA 0.282 4.752 4.470 -0.000 0.000 0.214 135 S C 1.725 176.394 174.600 0.115 0.000 0.997 135 S CA 0.714 58.958 58.200 0.073 0.000 0.908 135 S CB 0.651 63.885 63.200 0.056 0.000 0.803 135 S HN 0.257 nan 8.310 nan 0.000 0.504 136 G N 1.356 110.231 108.800 0.126 0.000 2.168 136 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 136 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 136 G C -0.270 174.787 174.900 0.263 0.000 0.997 136 G CA 0.220 45.473 45.100 0.256 0.000 0.708 136 G HN 0.616 nan 8.290 nan 0.000 0.520 137 N N -0.444 118.338 118.700 0.137 0.000 2.524 137 N HA 0.576 5.316 4.740 -0.000 0.000 0.283 137 N C 0.553 176.128 175.510 0.109 0.000 1.142 137 N CA -0.433 52.680 53.050 0.105 0.000 0.984 137 N CB 0.905 39.427 38.487 0.057 0.000 1.155 137 N HN 0.250 nan 8.380 nan 0.000 0.467 138 I N 2.486 123.123 120.570 0.112 0.000 2.452 138 I HA 0.045 4.215 4.170 -0.000 0.000 0.287 138 I C 1.079 177.232 176.117 0.060 0.000 1.079 138 I CA 0.059 61.435 61.300 0.127 0.000 1.387 138 I CB 0.469 38.561 38.000 0.153 0.000 1.404 138 I HN 0.569 nan 8.210 nan 0.000 0.522 139 I N 3.569 124.151 120.570 0.021 0.000 2.339 139 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 139 I C 1.098 177.214 176.117 -0.001 0.000 1.096 139 I CA 1.074 62.362 61.300 -0.020 0.000 1.408 139 I CB 0.135 38.078 38.000 -0.094 0.000 1.092 139 I HN 0.570 nan 8.210 nan 0.000 0.423 140 T N -0.833 113.736 114.554 0.025 0.000 2.916 140 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 140 T C 0.235 174.997 174.700 0.104 0.000 1.119 140 T CA -0.388 61.759 62.100 0.080 0.000 1.008 140 T CB 1.468 70.420 68.868 0.139 0.000 1.129 140 T HN 0.197 nan 8.240 nan 0.000 0.480 141 T N 0.735 115.335 114.554 0.075 0.000 3.132 141 T HA 0.185 4.535 4.350 -0.000 0.000 0.274 141 T C 0.839 175.535 174.700 -0.007 0.000 1.011 141 T CA -0.030 62.096 62.100 0.043 0.000 0.899 141 T CB -0.123 68.760 68.868 0.025 0.000 1.089 141 T HN 0.715 nan 8.240 nan 0.000 0.543 142 Q N -0.035 119.764 119.800 -0.002 0.000 2.139 142 Q HA 0.622 4.962 4.340 -0.000 0.000 0.219 142 Q C 1.778 177.653 176.000 -0.208 0.000 0.805 142 Q CA -0.000 55.745 55.803 -0.097 0.000 1.024 142 Q CB 0.169 28.861 28.738 -0.077 0.000 1.163 142 Q HN 0.329 nan 8.270 nan 0.000 0.485 143 A N 1.784 124.535 122.820 -0.115 0.000 2.024 143 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 143 A C 2.198 179.485 177.584 -0.495 0.000 1.164 143 A CA 1.401 53.263 52.037 -0.291 0.000 0.643 143 A CB -0.514 18.476 19.000 -0.018 0.000 0.806 143 A HN 0.367 nan 8.150 nan 0.000 0.451 144 R N -0.492 119.767 120.500 -0.403 0.000 2.062 144 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 144 R C 2.021 177.992 176.300 -0.549 0.000 1.136 144 R CA 2.196 57.938 56.100 -0.598 0.000 0.948 144 R CB -0.934 28.984 30.300 -0.636 0.000 0.845 144 R HN 0.447 nan 8.270 nan 0.000 0.430 145 T N 1.426 115.721 114.554 -0.431 0.000 2.737 145 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 145 T C 1.787 176.236 174.700 -0.418 0.000 1.038 145 T CA 1.377 63.265 62.100 -0.354 0.000 1.144 145 T CB -0.041 68.662 68.868 -0.274 0.000 0.866 145 T HN 0.140 nan 8.240 nan 0.000 0.434 146 M N 0.842 120.042 119.600 -0.667 0.000 2.394 146 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 146 M C 2.335 178.044 176.300 -0.985 0.000 1.073 146 M CA 0.559 55.245 55.300 -1.024 0.000 1.111 146 M CB -1.228 30.168 32.600 -2.007 0.000 1.401 146 M HN 0.119 nan 8.290 nan 0.000 0.448 147 V N -0.240 119.155 119.914 -0.864 0.000 2.407 147 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 147 V C 2.474 178.506 176.094 -0.103 0.000 1.055 147 V CA 1.390 63.366 62.300 -0.539 0.000 1.049 147 V CB -0.591 30.935 31.823 -0.496 0.000 0.662 147 V HN 0.211 nan 8.190 nan 0.000 0.455 148 V N -0.557 119.303 119.914 -0.090 0.000 2.346 148 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 148 V C 2.264 178.349 176.094 -0.015 0.000 1.037 148 V CA 1.692 63.994 62.300 0.003 0.000 1.029 148 V CB -0.596 31.228 31.823 0.002 0.000 0.663 148 V HN 0.487 nan 8.190 nan 0.000 0.454 149 K N -0.271 120.075 120.400 -0.090 0.000 2.288 149 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 149 K C 0.697 177.302 176.600 0.009 0.000 1.048 149 K CA 0.905 57.160 56.287 -0.054 0.000 0.956 149 K CB 0.099 32.537 32.500 -0.103 0.000 0.746 149 K HN 0.297 nan 8.250 nan 0.000 0.461 150 D N -0.150 120.270 120.400 0.034 0.000 2.861 150 D HA 0.146 4.786 4.640 -0.000 0.000 0.357 150 D C -2.291 174.213 176.300 0.341 0.000 1.250 150 D CA -2.037 52.087 54.000 0.207 0.000 0.802 150 D CB 0.932 41.949 40.800 0.361 0.000 1.141 150 D HN -0.171 nan 8.370 nan 0.000 0.489 151 P HA -0.159 nan 4.420 nan 0.000 0.217 151 P C 1.117 178.534 177.300 0.195 0.000 1.148 151 P CA 1.177 64.454 63.100 0.296 0.000 0.828 151 P CB 0.208 32.021 31.700 0.187 0.000 0.783 152 E N -0.444 119.860 120.200 0.173 0.000 2.347 152 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 152 E C 0.737 177.371 176.600 0.056 0.000 1.008 152 E CA 0.654 57.145 56.400 0.152 0.000 0.852 152 E CB -0.550 29.232 29.700 0.137 0.000 0.783 152 E HN 0.051 nan 8.360 nan 0.000 0.505 153 A N 0.341 123.218 122.820 0.095 0.000 2.876 153 A HA -0.244 4.076 4.320 -0.000 0.000 0.287 153 A C 1.402 179.079 177.584 0.154 0.000 1.455 153 A CA 1.365 53.465 52.037 0.105 0.000 0.744 153 A CB -2.481 16.105 19.000 -0.690 0.000 1.041 153 A HN 0.468 nan 8.150 nan 0.000 0.500 154 K N 0.005 120.546 120.400 0.235 0.000 2.005 154 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 154 K C 1.220 177.915 176.600 0.159 0.000 1.044 154 K CA 1.631 58.021 56.287 0.172 0.000 0.942 154 K CB -0.389 32.210 32.500 0.166 0.000 0.727 154 K HN 0.597 nan 8.250 nan 0.000 0.439 155 D N -0.646 119.889 120.400 0.226 0.000 2.328 155 D HA 0.127 4.767 4.640 -0.000 0.000 0.226 155 D C 0.117 176.275 176.300 -0.237 0.000 1.066 155 D CA -0.488 53.587 54.000 0.126 0.000 0.861 155 D CB -0.770 40.206 40.800 0.293 0.000 0.912 155 D HN 0.403 nan 8.370 nan 0.000 0.521 156 F N 2.401 121.985 119.950 -0.611 0.000 2.646 156 F HA 0.032 4.559 4.527 -0.000 0.000 0.363 156 F C -1.588 173.850 175.800 -0.604 0.000 1.143 156 F CA -1.138 56.137 58.000 -1.207 0.000 1.356 156 F CB 0.868 39.475 39.000 -0.655 0.000 1.055 156 F HN -0.158 nan 8.300 nan 0.000 0.606 157 P HA 0.062 nan 4.420 nan 0.000 0.243 157 P C -1.238 175.624 177.300 -0.731 0.000 1.672 157 P CA -0.002 62.002 63.100 -1.827 0.000 1.000 157 P CB -0.302 30.522 31.700 -1.460 0.000 1.562 158 W N -2.070 119.145 121.300 -0.142 0.000 6.486 158 W HA -0.140 4.520 4.660 -0.000 0.000 0.411 158 W C -2.268 174.206 176.519 -0.074 0.000 1.595 158 W CA -1.010 56.294 57.345 -0.068 0.000 1.075 158 W CB -2.734 26.695 29.460 -0.052 0.000 2.798 158 W HN 0.233 nan 8.180 nan 0.000 1.534 159 P HA -0.036 nan 4.420 nan 0.000 0.264 159 P C 0.975 178.304 177.300 0.049 0.000 1.183 159 P CA 1.044 64.154 63.100 0.016 0.000 0.763 159 P CB 0.467 32.157 31.700 -0.017 0.000 0.807 160 N N 1.786 120.511 118.700 0.042 0.000 2.261 160 N HA 0.020 4.760 4.740 -0.000 0.000 0.241 160 N C 0.122 175.647 175.510 0.025 0.000 1.374 160 N CA -0.103 52.969 53.050 0.038 0.000 0.802 160 N CB -0.248 38.265 38.487 0.044 0.000 1.339 160 N HN 0.238 nan 8.380 nan 0.000 0.498 161 V N -4.370 115.557 119.914 0.022 0.000 3.054 161 V HA 0.721 4.841 4.120 -0.000 0.000 0.227 161 V C 0.608 176.709 176.094 0.012 0.000 1.252 161 V CA 1.151 63.461 62.300 0.017 0.000 1.279 161 V CB 0.159 31.996 31.823 0.023 0.000 1.118 161 V HN 0.463 nan 8.190 nan 0.000 0.504 162 E N 0.000 120.207 120.200 0.011 0.000 2.725 162 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 162 E CA 0.000 nan 56.400 nan 0.000 0.976 162 E CB 0.000 nan 29.700 nan 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440