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 3lze_1_A DATA FIRST_RESID 10 DATA SEQUENCE DQIAELLVES PLFSFNCAHF IAFKGFRCTL HGHNYNVSLR LRGNIQGDGY DATA SEQUENCE VIDFSILKEK VRKVCKQLDH HFILPMYSDV LNIQEVNDNF KITCEDNSEY DATA SEQUENCE SFPKRDCVQI PIKHSSTEEI GLYILNQLIE EIDLPFLKTR SVNYMEVTVS DATA SEQUENCE ESPSQKATVH RNI 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.291 176.300 -0.015 0.000 2.045 10 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 10 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 11 Q N 0.747 120.538 119.800 -0.015 0.000 2.325 11 Q HA 0.507 4.841 4.340 -0.009 0.000 0.270 11 Q C -0.160 175.830 176.000 -0.017 0.000 1.020 11 Q CA -0.512 55.283 55.803 -0.014 0.000 0.785 11 Q CB 2.502 31.234 28.738 -0.009 0.000 1.259 11 Q HN 0.428 nan 8.270 nan 0.000 0.452 12 I N 1.499 122.057 120.570 -0.020 0.000 2.575 12 I HA 0.404 4.569 4.170 -0.009 0.000 0.285 12 I C 0.228 176.334 176.117 -0.018 0.000 1.085 12 I CA -0.149 61.136 61.300 -0.024 0.000 1.403 12 I CB 0.920 38.900 38.000 -0.033 0.000 1.409 12 I HN 0.542 nan 8.210 nan 0.000 0.557 13 A N 5.708 128.518 122.820 -0.017 0.000 2.515 13 A HA 0.612 4.927 4.320 -0.009 0.000 0.296 13 A C -0.963 176.618 177.584 -0.005 0.000 1.094 13 A CA -0.601 51.431 52.037 -0.008 0.000 0.718 13 A CB 1.987 20.984 19.000 -0.004 0.000 1.307 13 A HN 0.745 nan 8.150 nan 0.000 0.408 14 E N 1.663 121.869 120.200 0.010 0.000 2.199 14 E HA 0.609 4.953 4.350 -0.009 0.000 0.265 14 E C -1.628 175.009 176.600 0.061 0.000 0.882 14 E CA -0.449 55.969 56.400 0.030 0.000 0.759 14 E CB 1.079 30.791 29.700 0.019 0.000 1.148 14 E HN 0.622 nan 8.360 nan 0.000 0.412 15 L N 4.563 125.832 121.223 0.076 0.000 2.325 15 L HA 0.524 4.859 4.340 -0.009 0.000 0.278 15 L C -0.664 176.318 176.870 0.186 0.000 1.023 15 L CA -1.140 53.788 54.840 0.147 0.000 0.811 15 L CB 1.408 43.503 42.059 0.060 0.000 1.249 15 L HN 0.525 nan 8.230 nan 0.000 0.431 16 L N 4.228 125.596 121.223 0.240 0.000 2.385 16 L HA 0.662 4.997 4.340 -0.009 0.000 0.273 16 L C -0.706 176.275 176.870 0.186 0.000 0.990 16 L CA -0.517 54.429 54.840 0.175 0.000 0.821 16 L CB 2.051 44.179 42.059 0.115 0.000 1.279 16 L HN 0.333 nan 8.230 nan 0.000 0.412 17 V N 2.195 122.221 119.914 0.186 0.000 2.487 17 V HA 0.967 5.082 4.120 -0.009 0.000 0.298 17 V C -1.004 175.294 176.094 0.341 0.000 1.028 17 V CA -0.308 62.126 62.300 0.223 0.000 0.860 17 V CB 1.408 33.409 31.823 0.297 0.000 0.991 17 V HN 0.942 nan 8.190 nan 0.000 0.427 18 E N 2.807 123.186 120.200 0.298 0.000 2.363 18 E HA 0.777 5.121 4.350 -0.009 0.000 0.281 18 E C -1.069 175.510 176.600 -0.036 0.000 0.953 18 E CA -0.778 55.772 56.400 0.251 0.000 0.778 18 E CB 2.091 31.870 29.700 0.132 0.000 1.220 18 E HN 0.965 nan 8.360 nan 0.000 0.431 19 S N 1.869 117.458 115.700 -0.184 0.000 2.580 19 S HA 0.354 4.819 4.470 -0.009 0.000 0.281 19 S C -2.482 171.943 174.600 -0.291 0.000 1.129 19 S CA -0.959 56.983 58.200 -0.429 0.000 0.862 19 S CB 1.388 63.984 63.200 -1.007 0.000 1.090 19 S HN 0.398 nan 8.310 nan 0.000 0.451 20 P HA 0.051 nan 4.420 nan 0.000 0.223 20 P C 1.340 178.576 177.300 -0.107 0.000 1.144 20 P CA 0.569 63.601 63.100 -0.113 0.000 0.783 20 P CB 0.120 31.768 31.700 -0.087 0.000 0.771 21 L N -2.330 118.758 121.223 -0.225 0.000 2.217 21 L HA -0.032 4.303 4.340 -0.009 0.000 0.211 21 L C 0.566 177.462 176.870 0.044 0.000 1.107 21 L CA 0.589 55.346 54.840 -0.138 0.000 0.783 21 L CB -0.346 41.577 42.059 -0.227 0.000 0.919 21 L HN -0.084 nan 8.230 nan 0.000 0.442 22 F N -0.161 119.818 119.950 0.049 0.000 2.640 22 F HA 0.219 4.741 4.527 -0.008 0.000 0.354 22 F C 0.599 176.458 175.800 0.098 0.000 1.213 22 F CA -0.249 57.800 58.000 0.081 0.000 1.314 22 F CB -0.612 38.429 39.000 0.067 0.000 1.679 22 F HN -0.198 nan 8.300 nan 0.000 0.622 23 S N 1.436 117.302 115.700 0.277 0.000 2.542 23 S HA 0.829 5.294 4.470 -0.009 0.000 0.293 23 S C -0.957 173.825 174.600 0.303 0.000 1.089 23 S CA -0.516 57.785 58.200 0.167 0.000 0.961 23 S CB 1.461 64.719 63.200 0.096 0.000 1.062 23 S HN 0.244 nan 8.310 nan 0.000 0.483 24 F N 0.810 120.876 119.950 0.192 0.000 2.585 24 F HA 0.610 5.131 4.527 -0.010 0.000 0.319 24 F C -0.740 175.216 175.800 0.261 0.000 1.165 24 F CA -1.136 56.981 58.000 0.194 0.000 0.949 24 F CB 0.762 39.839 39.000 0.128 0.000 1.218 24 F HN 0.214 nan 8.300 nan 0.000 0.453 25 N N 3.820 122.729 118.700 0.349 0.000 2.500 25 N HA 0.439 5.174 4.740 -0.009 0.000 0.236 25 N C -1.111 174.542 175.510 0.239 0.000 1.022 25 N CA -0.115 53.077 53.050 0.237 0.000 0.935 25 N CB 1.253 39.856 38.487 0.194 0.000 1.147 25 N HN 0.670 nan 8.380 nan 0.000 0.512 26 C N 0.622 120.098 119.300 0.293 0.000 2.779 26 C HA 0.862 5.317 4.460 -0.009 0.000 0.314 26 C C 0.519 175.615 174.990 0.177 0.000 1.231 26 C CA -0.832 58.339 59.018 0.255 0.000 1.652 26 C CB 1.422 29.369 27.740 0.345 0.000 2.198 26 C HN 0.707 nan 8.230 nan 0.000 0.483 27 A N 0.774 123.661 122.820 0.112 0.000 2.295 27 A HA 0.907 5.222 4.320 -0.009 0.000 0.318 27 A C -0.541 177.063 177.584 0.034 0.000 1.134 27 A CA -0.087 52.024 52.037 0.123 0.000 0.827 27 A CB 0.443 19.570 19.000 0.212 0.000 1.136 27 A HN 1.255 nan 8.150 nan 0.000 0.493 28 H N -1.767 117.196 119.070 -0.180 0.000 2.887 28 H HA 0.719 5.270 4.556 -0.009 0.000 0.290 28 H C -1.190 174.097 175.328 -0.068 0.000 1.429 28 H CA -0.869 54.948 56.048 -0.386 0.000 1.137 28 H CB 0.916 30.489 29.762 -0.315 0.000 1.824 28 H HN 1.232 nan 8.280 nan 0.000 0.520 29 F N 0.332 119.990 119.950 -0.487 0.000 2.654 29 F HA 0.569 5.091 4.527 -0.008 0.000 0.308 29 F C -1.635 174.035 175.800 -0.216 0.000 1.108 29 F CA -1.530 56.188 58.000 -0.470 0.000 0.957 29 F CB 1.038 39.948 39.000 -0.151 0.000 1.309 29 F HN 0.696 nan 8.300 nan 0.000 0.446 30 I N 1.359 122.049 120.570 0.200 0.000 2.385 30 I HA 0.941 5.106 4.170 -0.009 0.000 0.294 30 I C -0.517 175.833 176.117 0.388 0.000 0.988 30 I CA -0.857 60.642 61.300 0.330 0.000 1.265 30 I CB 1.482 39.772 38.000 0.483 0.000 1.388 30 I HN 0.971 nan 8.210 nan 0.000 0.480 31 A N 6.277 129.311 122.820 0.357 0.000 2.427 31 A HA 0.867 5.182 4.320 -0.009 0.000 0.298 31 A C -0.981 176.839 177.584 0.393 0.000 1.036 31 A CA -0.477 51.715 52.037 0.259 0.000 0.701 31 A CB 0.981 20.169 19.000 0.313 0.000 1.250 31 A HN 0.868 nan 8.150 nan 0.000 0.412 32 F N 0.007 120.168 119.950 0.352 0.000 2.754 32 F HA 0.676 5.199 4.527 -0.007 0.000 0.320 32 F C -0.325 175.622 175.800 0.244 0.000 1.156 32 F CA -1.476 56.704 58.000 0.299 0.000 0.950 32 F CB 0.811 39.937 39.000 0.210 0.000 1.388 32 F HN 0.263 nan 8.300 nan 0.000 0.485 33 K N 1.187 121.873 120.400 0.477 0.000 2.491 33 K HA 0.306 4.621 4.320 -0.009 0.000 0.279 33 K C 0.912 177.660 176.600 0.248 0.000 1.026 33 K CA 1.146 57.604 56.287 0.286 0.000 1.070 33 K CB -0.152 32.495 32.500 0.246 0.000 0.887 33 K HN 1.183 nan 8.250 nan 0.000 0.481 34 G N 2.425 111.307 108.800 0.136 0.000 2.155 34 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.257 34 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.257 34 G C -0.241 174.716 174.900 0.095 0.000 0.983 34 G CA 0.329 45.495 45.100 0.111 0.000 0.676 34 G HN 0.544 nan 8.290 nan 0.000 0.528 35 F N -0.200 119.598 119.950 -0.254 0.000 2.615 35 F HA 0.750 5.272 4.527 -0.008 0.000 0.312 35 F C -0.684 174.891 175.800 -0.375 0.000 1.119 35 F CA -1.321 56.419 58.000 -0.433 0.000 0.979 35 F CB 1.623 40.081 39.000 -0.904 0.000 1.266 35 F HN 0.072 nan 8.300 nan 0.000 0.444 36 R N 5.163 125.016 120.500 -1.078 0.000 2.515 36 R HA 0.499 4.834 4.340 -0.009 0.000 0.291 36 R C -1.232 174.553 176.300 -0.857 0.000 1.046 36 R CA -0.336 55.378 56.100 -0.643 0.000 0.914 36 R CB 1.012 31.133 30.300 -0.298 0.000 1.191 36 R HN 0.961 nan 8.270 nan 0.000 0.435 37 C N 1.811 120.855 119.300 -0.426 0.000 2.347 37 C HA 0.758 5.213 4.460 -0.009 0.000 0.366 37 C C 1.041 175.991 174.990 -0.067 0.000 1.241 37 C CA -0.374 58.540 59.018 -0.174 0.000 2.360 37 C CB 0.872 28.718 27.740 0.177 0.000 2.290 37 C HN 0.848 nan 8.230 nan 0.000 0.587 38 T N 0.706 115.263 114.554 0.005 0.000 2.868 38 T HA 0.383 4.728 4.350 -0.009 0.000 0.292 38 T C -0.140 174.680 174.700 0.200 0.000 1.028 38 T CA -0.617 61.507 62.100 0.041 0.000 1.059 38 T CB 0.459 69.352 68.868 0.042 0.000 0.991 38 T HN 1.010 nan 8.240 nan 0.000 0.531 39 L N 4.090 125.406 121.223 0.155 0.000 2.540 39 L HA 0.254 4.589 4.340 -0.009 0.000 0.276 39 L C 0.544 177.580 176.870 0.277 0.000 1.212 39 L CA 0.978 55.963 54.840 0.242 0.000 0.893 39 L CB -0.597 41.634 42.059 0.287 0.000 1.138 39 L HN 1.023 nan 8.230 nan 0.000 0.491 40 H N 2.420 121.565 119.070 0.126 0.000 3.365 40 H HA 0.819 5.370 4.556 -0.009 0.000 0.287 40 H C -0.709 174.644 175.328 0.041 0.000 1.597 40 H CA -0.627 55.446 56.048 0.043 0.000 1.192 40 H CB 1.091 30.843 29.762 -0.017 0.000 1.829 40 H HN 0.681 nan 8.280 nan 0.000 0.739 41 G N -0.765 107.989 108.800 -0.076 0.000 2.559 41 G HA2 0.507 4.461 3.960 -0.009 0.000 0.291 41 G HA3 0.507 4.461 3.960 -0.009 0.000 0.291 41 G C -2.146 172.456 174.900 -0.498 0.000 1.424 41 G CA -0.646 44.346 45.100 -0.181 0.000 0.786 41 G HN 0.821 nan 8.290 nan 0.000 0.485 42 H N -0.312 118.731 119.070 -0.046 0.000 3.064 42 H HA 0.310 4.862 4.556 -0.008 0.000 0.352 42 H C -0.913 174.276 175.328 -0.232 0.000 1.260 42 H CA -0.826 55.061 56.048 -0.269 0.000 1.160 42 H CB 1.997 31.269 29.762 -0.817 0.000 1.879 42 H HN 0.383 nan 8.280 nan 0.000 0.544 43 N N 2.273 120.928 118.700 -0.076 0.000 2.602 43 N HA 0.103 4.837 4.740 -0.009 0.000 0.238 43 N C -0.573 174.813 175.510 -0.206 0.000 1.084 43 N CA -0.032 52.971 53.050 -0.077 0.000 0.952 43 N CB -0.012 38.455 38.487 -0.034 0.000 1.244 43 N HN 0.318 nan 8.380 nan 0.000 0.512 44 Y N 0.898 120.969 120.300 -0.382 0.000 2.336 44 Y HA 0.126 4.670 4.550 -0.009 0.000 0.331 44 Y C 1.261 176.842 175.900 -0.531 0.000 1.211 44 Y CA 0.116 57.843 58.100 -0.622 0.000 1.346 44 Y CB 0.821 38.470 38.460 -1.353 0.000 1.271 44 Y HN 0.332 nan 8.280 nan 0.000 0.538 45 N N 1.065 119.679 118.700 -0.145 0.000 2.225 45 N HA 0.490 5.225 4.740 -0.009 0.000 0.298 45 N C -2.160 173.394 175.510 0.074 0.000 1.076 45 N CA -0.344 52.694 53.050 -0.019 0.000 0.792 45 N CB 1.950 40.438 38.487 0.002 0.000 1.498 45 N HN 0.383 nan 8.380 nan 0.000 0.474 46 V N 2.158 122.179 119.914 0.179 0.000 2.448 46 V HA 0.427 4.541 4.120 -0.009 0.000 0.295 46 V C 0.071 176.279 176.094 0.189 0.000 1.025 46 V CA -0.657 61.748 62.300 0.174 0.000 0.859 46 V CB 1.319 33.249 31.823 0.178 0.000 0.988 46 V HN 0.784 nan 8.190 nan 0.000 0.431 47 S N 5.209 120.985 115.700 0.127 0.000 2.578 47 S HA 0.891 5.356 4.470 -0.009 0.000 0.301 47 S C -1.017 173.608 174.600 0.041 0.000 1.091 47 S CA -0.754 57.521 58.200 0.124 0.000 1.032 47 S CB 2.115 65.392 63.200 0.128 0.000 1.064 47 S HN 0.654 nan 8.310 nan 0.000 0.508 48 L N 1.742 122.979 121.223 0.023 0.000 2.385 48 L HA 0.742 5.077 4.340 -0.009 0.000 0.273 48 L C -0.564 176.338 176.870 0.054 0.000 0.990 48 L CA -0.570 54.270 54.840 -0.001 0.000 0.821 48 L CB 1.915 43.931 42.059 -0.071 0.000 1.279 48 L HN 0.993 nan 8.230 nan 0.000 0.412 49 R N 4.820 125.355 120.500 0.059 0.000 2.621 49 R HA 0.864 5.199 4.340 -0.009 0.000 0.292 49 R C -1.905 174.460 176.300 0.110 0.000 0.969 49 R CA -0.673 55.489 56.100 0.105 0.000 0.887 49 R CB 1.480 31.861 30.300 0.135 0.000 1.180 49 R HN 0.688 nan 8.270 nan 0.000 0.450 50 L N -0.234 121.066 121.223 0.128 0.000 2.409 50 L HA 0.722 5.057 4.340 -0.009 0.000 0.255 50 L C -1.265 175.691 176.870 0.143 0.000 1.027 50 L CA -0.938 53.983 54.840 0.135 0.000 0.834 50 L CB 2.140 44.228 42.059 0.047 0.000 1.426 50 L HN 0.630 nan 8.230 nan 0.000 0.411 51 R N 0.237 120.830 120.500 0.156 0.000 2.575 51 R HA 0.885 5.220 4.340 -0.009 0.000 0.293 51 R C -0.537 175.783 176.300 0.034 0.000 0.983 51 R CA -0.477 55.666 56.100 0.071 0.000 0.887 51 R CB 2.222 32.539 30.300 0.028 0.000 1.184 51 R HN 1.139 nan 8.270 nan 0.000 0.445 52 G N 1.133 109.931 108.800 -0.003 0.000 2.663 52 G HA2 0.251 4.206 3.960 -0.009 0.000 0.299 52 G HA3 0.251 4.206 3.960 -0.009 0.000 0.299 52 G C -1.453 173.430 174.900 -0.028 0.000 1.372 52 G CA -0.753 44.334 45.100 -0.022 0.000 0.781 52 G HN 0.402 nan 8.290 nan 0.000 0.491 53 N N -0.055 118.626 118.700 -0.032 0.000 2.524 53 N HA 0.335 5.070 4.740 -0.009 0.000 0.283 53 N C 0.189 175.681 175.510 -0.029 0.000 1.142 53 N CA -0.348 52.685 53.050 -0.028 0.000 0.984 53 N CB 1.773 40.243 38.487 -0.028 0.000 1.155 53 N HN 0.364 nan 8.380 nan 0.000 0.467 54 I N 2.142 122.700 120.570 -0.020 0.000 2.668 54 I HA -0.090 4.075 4.170 -0.009 0.000 0.285 54 I C 0.984 177.090 176.117 -0.019 0.000 1.168 54 I CA 0.097 61.390 61.300 -0.012 0.000 1.424 54 I CB 0.225 38.222 38.000 -0.004 0.000 1.377 54 I HN 0.157 nan 8.210 nan 0.000 0.560 55 Q N 4.500 124.288 119.800 -0.020 0.000 2.185 55 Q HA 0.230 4.565 4.340 -0.009 0.000 0.225 55 Q C 1.302 177.276 176.000 -0.043 0.000 0.983 55 Q CA -0.236 55.548 55.803 -0.032 0.000 0.950 55 Q CB 0.867 29.586 28.738 -0.033 0.000 1.176 55 Q HN 0.820 nan 8.270 nan 0.000 0.510 56 G N 0.733 109.506 108.800 -0.045 0.000 2.498 56 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.219 56 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.219 56 G C 0.661 175.514 174.900 -0.078 0.000 1.119 56 G CA 1.106 46.175 45.100 -0.050 0.000 0.766 56 G HN 0.691 nan 8.290 nan 0.000 0.552 57 D N -0.979 119.358 120.400 -0.106 0.000 2.349 57 D HA 0.207 4.842 4.640 -0.009 0.000 0.224 57 D C 1.729 177.844 176.300 -0.309 0.000 1.029 57 D CA 0.728 54.611 54.000 -0.195 0.000 0.879 57 D CB -0.461 40.220 40.800 -0.199 0.000 0.906 57 D HN 0.452 nan 8.370 nan 0.000 0.528 58 G N -0.932 107.760 108.800 -0.180 0.000 2.175 58 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.244 58 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.244 58 G C -0.408 174.514 174.900 0.037 0.000 0.982 58 G CA 0.185 45.216 45.100 -0.115 0.000 0.641 58 G HN 0.280 nan 8.290 nan 0.000 0.527 59 Y N -0.774 119.487 120.300 -0.065 0.000 2.468 59 Y HA 0.625 5.169 4.550 -0.009 0.000 0.342 59 Y C 1.468 177.296 175.900 -0.120 0.000 1.021 59 Y CA -1.107 56.924 58.100 -0.115 0.000 1.079 59 Y CB 1.660 40.047 38.460 -0.121 0.000 1.226 59 Y HN -0.080 nan 8.280 nan 0.000 0.460 60 V N 2.314 122.228 119.914 0.000 0.000 2.270 60 V HA -0.092 4.023 4.120 -0.009 0.000 0.245 60 V C 0.533 176.585 176.094 -0.070 0.000 1.043 60 V CA 1.655 63.923 62.300 -0.053 0.000 1.014 60 V CB -0.109 31.664 31.823 -0.085 0.000 0.645 60 V HN 0.685 nan 8.190 nan 0.000 0.447 61 I N -0.999 119.504 120.570 -0.112 0.000 2.841 61 I HA 0.344 4.509 4.170 -0.009 0.000 0.298 61 I C -1.529 174.483 176.117 -0.175 0.000 1.304 61 I CA -0.809 60.441 61.300 -0.084 0.000 1.019 61 I CB 2.195 40.134 38.000 -0.103 0.000 1.282 61 I HN 0.005 nan 8.210 nan 0.000 0.432 62 D N 4.907 125.283 120.400 -0.040 0.000 2.434 62 D HA 0.034 4.668 4.640 -0.009 0.000 0.252 62 D C 0.869 177.081 176.300 -0.147 0.000 1.185 62 D CA 0.483 54.372 54.000 -0.185 0.000 0.886 62 D CB 0.555 41.407 40.800 0.087 0.000 1.148 62 D HN 0.353 nan 8.370 nan 0.000 0.483 63 F N 2.025 121.849 119.950 -0.211 0.000 2.154 63 F HA -0.271 4.250 4.527 -0.009 0.000 0.301 63 F C 2.757 178.548 175.800 -0.015 0.000 1.087 63 F CA 1.480 59.425 58.000 -0.091 0.000 1.274 63 F CB -0.958 37.982 39.000 -0.100 0.000 1.009 63 F HN 0.475 nan 8.300 nan 0.000 0.485 64 S N 0.266 116.070 115.700 0.174 0.000 2.387 64 S HA -0.239 4.226 4.470 -0.009 0.000 0.230 64 S C 2.006 176.673 174.600 0.111 0.000 1.035 64 S CA 1.678 59.956 58.200 0.130 0.000 1.014 64 S CB -1.171 62.089 63.200 0.099 0.000 0.836 64 S HN 0.443 nan 8.310 nan 0.000 0.466 65 I N 1.606 122.237 120.570 0.101 0.000 2.286 65 I HA -0.101 4.064 4.170 -0.009 0.000 0.245 65 I C 2.454 178.617 176.117 0.076 0.000 1.104 65 I CA 0.968 62.318 61.300 0.084 0.000 1.397 65 I CB -0.488 37.582 38.000 0.117 0.000 1.072 65 I HN 0.253 nan 8.210 nan 0.000 0.417 66 L N 0.566 121.844 121.223 0.092 0.000 2.012 66 L HA -0.248 4.087 4.340 -0.009 0.000 0.210 66 L C 2.564 179.444 176.870 0.016 0.000 1.073 66 L CA 1.686 56.558 54.840 0.054 0.000 0.748 66 L CB -0.775 41.346 42.059 0.103 0.000 0.891 66 L HN 0.204 nan 8.230 nan 0.000 0.431 67 K N -0.016 120.466 120.400 0.136 0.000 2.057 67 K HA -0.226 4.088 4.320 -0.009 0.000 0.207 67 K C 2.087 178.794 176.600 0.178 0.000 1.049 67 K CA 1.520 57.961 56.287 0.256 0.000 0.931 67 K CB -0.161 32.529 32.500 0.316 0.000 0.714 67 K HN 0.310 nan 8.250 nan 0.000 0.440 68 E N 1.066 121.332 120.200 0.109 0.000 2.085 68 E HA -0.229 4.115 4.350 -0.009 0.000 0.194 68 E C 1.581 178.199 176.600 0.029 0.000 0.994 68 E CA 1.320 57.762 56.400 0.070 0.000 0.801 68 E CB 0.271 29.999 29.700 0.046 0.000 0.743 68 E HN 0.048 nan 8.360 nan 0.000 0.453 69 K N 0.079 120.475 120.400 -0.008 0.000 2.186 69 K HA 0.001 4.316 4.320 -0.009 0.000 0.202 69 K C 2.209 178.754 176.600 -0.092 0.000 1.052 69 K CA 0.567 56.828 56.287 -0.044 0.000 0.965 69 K CB -0.239 32.236 32.500 -0.042 0.000 0.746 69 K HN 0.109 nan 8.250 nan 0.000 0.457 70 V N 2.446 122.248 119.914 -0.186 0.000 2.343 70 V HA -0.224 3.891 4.120 -0.009 0.000 0.247 70 V C 2.700 178.725 176.094 -0.116 0.000 1.051 70 V CA 1.876 63.981 62.300 -0.325 0.000 1.036 70 V CB -0.561 30.702 31.823 -0.934 0.000 0.654 70 V HN 0.357 nan 8.190 nan 0.000 0.451 71 R N 0.889 121.409 120.500 0.033 0.000 2.083 71 R HA -0.266 4.069 4.340 -0.009 0.000 0.237 71 R C 2.353 178.703 176.300 0.083 0.000 1.137 71 R CA 2.452 58.652 56.100 0.166 0.000 0.951 71 R CB -0.398 30.014 30.300 0.187 0.000 0.851 71 R HN 0.504 nan 8.270 nan 0.000 0.434 72 K N 0.193 120.611 120.400 0.030 0.000 2.026 72 K HA -0.096 4.219 4.320 -0.009 0.000 0.208 72 K C 2.070 178.662 176.600 -0.014 0.000 1.048 72 K CA 1.732 58.024 56.287 0.007 0.000 0.929 72 K CB 0.005 32.497 32.500 -0.012 0.000 0.713 72 K HN 0.116 nan 8.250 nan 0.000 0.439 73 V N 0.898 120.784 119.914 -0.045 0.000 2.295 73 V HA -0.335 3.780 4.120 -0.009 0.000 0.246 73 V C 2.534 178.578 176.094 -0.083 0.000 1.049 73 V CA 1.782 64.031 62.300 -0.086 0.000 1.024 73 V CB -0.568 31.177 31.823 -0.129 0.000 0.648 73 V HN 0.521 nan 8.190 nan 0.000 0.447 74 C N -0.088 119.212 119.300 -0.000 0.000 2.413 74 C HA -0.183 4.272 4.460 -0.009 0.000 0.276 74 C C 2.840 177.884 174.990 0.090 0.000 1.248 74 C CA 1.512 60.594 59.018 0.107 0.000 1.742 74 C CB -0.862 27.063 27.740 0.308 0.000 2.017 74 C HN 0.554 nan 8.230 nan 0.000 0.481 75 K N 0.996 121.446 120.400 0.084 0.000 2.147 75 K HA -0.150 4.165 4.320 -0.009 0.000 0.205 75 K C 1.989 178.631 176.600 0.069 0.000 1.049 75 K CA 1.499 57.839 56.287 0.088 0.000 0.936 75 K CB -0.391 32.149 32.500 0.066 0.000 0.722 75 K HN 0.586 nan 8.250 nan 0.000 0.446 76 Q N -0.377 119.425 119.800 0.003 0.000 2.167 76 Q HA -0.051 4.284 4.340 -0.009 0.000 0.202 76 Q C 1.890 177.832 176.000 -0.096 0.000 0.970 76 Q CA 1.455 57.233 55.803 -0.041 0.000 0.855 76 Q CB -0.012 28.681 28.738 -0.074 0.000 0.911 76 Q HN 0.288 nan 8.270 nan 0.000 0.438 77 L N -0.014 121.129 121.223 -0.133 0.000 2.249 77 L HA 0.044 4.379 4.340 -0.009 0.000 0.207 77 L C 0.736 177.699 176.870 0.154 0.000 1.090 77 L CA -0.220 54.500 54.840 -0.199 0.000 0.802 77 L CB -0.117 41.521 42.059 -0.702 0.000 0.947 77 L HN 0.165 nan 8.230 nan 0.000 0.453 78 D N -0.071 120.483 120.400 0.257 0.000 2.506 78 D HA -0.110 4.525 4.640 -0.009 0.000 0.234 78 D C 0.546 177.100 176.300 0.423 0.000 1.143 78 D CA 0.630 54.865 54.000 0.392 0.000 0.871 78 D CB 0.140 41.129 40.800 0.314 0.000 1.190 78 D HN 0.180 nan 8.370 nan 0.000 0.459 79 H N 1.145 120.301 119.070 0.144 0.000 2.839 79 H HA -0.218 4.333 4.556 -0.009 0.000 0.298 79 H C -0.618 174.564 175.328 -0.243 0.000 1.224 79 H CA 0.607 56.639 56.048 -0.027 0.000 1.144 79 H CB -1.454 28.262 29.762 -0.076 0.000 1.372 79 H HN 0.532 nan 8.280 nan 0.000 0.408 80 H N -1.203 117.934 119.070 0.113 0.000 2.946 80 H HA 0.322 4.873 4.556 -0.009 0.000 0.365 80 H C -0.686 174.663 175.328 0.035 0.000 1.197 80 H CA -0.687 55.400 56.048 0.066 0.000 1.131 80 H CB 1.098 30.882 29.762 0.036 0.000 1.849 80 H HN 0.135 nan 8.280 nan 0.000 0.555 81 F N 2.159 122.099 119.950 -0.017 0.000 2.438 81 F HA 0.345 4.868 4.527 -0.008 0.000 0.356 81 F C -0.473 175.256 175.800 -0.118 0.000 1.099 81 F CA -0.391 57.507 58.000 -0.171 0.000 1.185 81 F CB 0.201 38.874 39.000 -0.545 0.000 1.115 81 F HN 0.344 nan 8.300 nan 0.000 0.526 82 I N 7.663 127.729 120.570 -0.840 0.000 2.337 82 I HA 0.145 4.310 4.170 -0.009 0.000 0.291 82 I C -0.912 174.689 176.117 -0.861 0.000 1.046 82 I CA -0.520 60.387 61.300 -0.655 0.000 1.324 82 I CB 0.995 38.704 38.000 -0.486 0.000 1.409 82 I HN 0.431 nan 8.210 nan 0.000 0.494 83 L N 10.758 131.696 121.223 -0.475 0.000 2.316 83 L HA 0.599 4.934 4.340 -0.009 0.000 0.280 83 L C -2.413 174.246 176.870 -0.353 0.000 1.006 83 L CA -2.052 52.591 54.840 -0.329 0.000 0.836 83 L CB 1.103 43.076 42.059 -0.144 0.000 1.221 83 L HN 0.237 nan 8.230 nan 0.000 0.418 84 P HA 0.190 nan 4.420 nan 0.000 0.271 84 P C 0.165 177.258 177.300 -0.345 0.000 1.218 84 P CA -0.136 62.774 63.100 -0.316 0.000 0.780 84 P CB 0.810 32.362 31.700 -0.247 0.000 0.901 85 M N 1.028 120.352 119.600 -0.460 0.000 2.516 85 M HA 0.058 4.533 4.480 -0.009 0.000 0.259 85 M C 0.277 176.277 176.300 -0.500 0.000 1.146 85 M CA 1.301 56.238 55.300 -0.604 0.000 1.122 85 M CB 0.111 32.114 32.600 -0.995 0.000 1.341 85 M HN 0.308 nan 8.290 nan 0.000 0.478 86 Y N -1.058 119.159 120.300 -0.138 0.000 2.682 86 Y HA 0.349 4.894 4.550 -0.009 0.000 0.251 86 Y C 0.826 176.645 175.900 -0.135 0.000 1.172 86 Y CA -1.042 56.989 58.100 -0.114 0.000 1.186 86 Y CB -0.015 38.384 38.460 -0.101 0.000 1.216 86 Y HN -0.080 nan 8.280 nan 0.000 0.540 87 S N 1.604 117.273 115.700 -0.051 0.000 2.549 87 S HA -0.010 4.455 4.470 -0.009 0.000 0.286 87 S C 1.044 175.638 174.600 -0.010 0.000 1.314 87 S CA -0.192 57.953 58.200 -0.092 0.000 1.062 87 S CB 0.457 63.602 63.200 -0.091 0.000 0.865 87 S HN 0.520 nan 8.310 nan 0.000 0.498 88 D N 2.973 123.378 120.400 0.008 0.000 2.340 88 D HA -0.034 4.600 4.640 -0.009 0.000 0.220 88 D C 1.190 177.534 176.300 0.074 0.000 1.039 88 D CA 0.557 54.587 54.000 0.050 0.000 0.866 88 D CB -0.285 40.553 40.800 0.063 0.000 0.913 88 D HN 0.392 nan 8.370 nan 0.000 0.523 89 V N -2.998 116.968 119.914 0.086 0.000 3.330 89 V HA 0.396 4.511 4.120 -0.009 0.000 0.309 89 V C 0.031 176.190 176.094 0.110 0.000 1.481 89 V CA -0.552 61.814 62.300 0.111 0.000 1.068 89 V CB -0.422 31.495 31.823 0.157 0.000 0.935 89 V HN -0.029 nan 8.190 nan 0.000 0.453 90 L N 1.664 122.938 121.223 0.086 0.000 2.346 90 L HA 0.608 4.943 4.340 -0.009 0.000 0.274 90 L C -0.488 176.424 176.870 0.070 0.000 1.007 90 L CA -0.416 54.484 54.840 0.099 0.000 0.818 90 L CB 1.965 44.074 42.059 0.083 0.000 1.284 90 L HN 0.108 nan 8.230 nan 0.000 0.424 91 N N 3.775 122.524 118.700 0.082 0.000 2.457 91 N HA 0.421 5.156 4.740 -0.009 0.000 0.250 91 N C -1.190 174.362 175.510 0.071 0.000 0.982 91 N CA -0.311 52.777 53.050 0.064 0.000 0.941 91 N CB 1.011 39.535 38.487 0.061 0.000 1.120 91 N HN 0.505 nan 8.380 nan 0.000 0.505 92 I N 3.039 123.638 120.570 0.049 0.000 2.328 92 I HA 0.221 4.386 4.170 -0.009 0.000 0.287 92 I C 0.092 176.264 176.117 0.091 0.000 1.012 92 I CA -0.503 60.827 61.300 0.050 0.000 1.195 92 I CB 1.289 39.260 38.000 -0.048 0.000 1.350 92 I HN 0.259 nan 8.210 nan 0.000 0.464 93 Q N 5.323 125.204 119.800 0.135 0.000 2.309 93 Q HA 0.438 4.773 4.340 -0.009 0.000 0.264 93 Q C -0.892 175.230 176.000 0.203 0.000 1.008 93 Q CA -0.814 55.070 55.803 0.134 0.000 0.853 93 Q CB 2.539 31.327 28.738 0.085 0.000 1.314 93 Q HN 0.487 nan 8.270 nan 0.000 0.448 94 E N 1.518 121.814 120.200 0.160 0.000 2.115 94 E HA 0.319 4.664 4.350 -0.009 0.000 0.282 94 E C -1.174 175.444 176.600 0.030 0.000 0.987 94 E CA -0.374 56.089 56.400 0.105 0.000 0.797 94 E CB 1.449 31.201 29.700 0.086 0.000 1.086 94 E HN 0.183 nan 8.360 nan 0.000 0.397 95 V N 5.394 125.306 119.914 -0.004 0.000 2.376 95 V HA 0.124 4.239 4.120 -0.009 0.000 0.287 95 V C 0.442 176.510 176.094 -0.043 0.000 1.015 95 V CA -0.782 61.509 62.300 -0.015 0.000 0.834 95 V CB 0.859 32.678 31.823 -0.006 0.000 1.001 95 V HN 0.770 nan 8.190 nan 0.000 0.428 96 N N 3.757 122.433 118.700 -0.040 0.000 1.276 96 N HA -0.253 4.482 4.740 -0.009 0.000 0.137 96 N C 0.505 175.968 175.510 -0.078 0.000 0.642 96 N CA 2.103 55.124 53.050 -0.047 0.000 0.986 96 N CB -0.519 37.946 38.487 -0.037 0.000 1.277 96 N HN 0.782 nan 8.380 nan 0.000 0.495 97 D N 1.845 122.195 120.400 -0.083 0.000 2.463 97 D HA 0.247 4.882 4.640 -0.009 0.000 0.224 97 D C -0.403 175.800 176.300 -0.162 0.000 1.174 97 D CA 0.015 53.944 54.000 -0.118 0.000 0.829 97 D CB -0.298 40.458 40.800 -0.073 0.000 0.993 97 D HN 0.250 nan 8.370 nan 0.000 0.497 98 N N -0.262 118.343 118.700 -0.159 0.000 2.362 98 N HA 0.404 5.139 4.740 -0.009 0.000 0.299 98 N C -0.996 174.398 175.510 -0.192 0.000 1.170 98 N CA -0.451 52.516 53.050 -0.139 0.000 0.825 98 N CB 1.103 39.565 38.487 -0.041 0.000 1.299 98 N HN -0.207 nan 8.380 nan 0.000 0.502 99 F N 0.621 120.612 119.950 0.069 0.000 2.415 99 F HA 0.396 4.918 4.527 -0.008 0.000 0.348 99 F C 0.714 176.529 175.800 0.025 0.000 1.119 99 F CA -0.682 57.359 58.000 0.070 0.000 1.069 99 F CB 1.108 40.186 39.000 0.130 0.000 1.124 99 F HN 0.134 nan 8.300 nan 0.000 0.472 100 K N 4.883 125.404 120.400 0.202 0.000 2.235 100 K HA 0.684 4.999 4.320 -0.009 0.000 0.266 100 K C -1.307 175.363 176.600 0.117 0.000 0.980 100 K CA -0.374 55.962 56.287 0.082 0.000 0.849 100 K CB 0.813 33.336 32.500 0.038 0.000 1.098 100 K HN 0.653 nan 8.250 nan 0.000 0.445 101 I N 3.237 123.878 120.570 0.120 0.000 2.406 101 I HA 0.230 4.395 4.170 -0.009 0.000 0.290 101 I C -0.587 175.655 176.117 0.209 0.000 0.999 101 I CA -0.595 60.818 61.300 0.189 0.000 1.124 101 I CB 2.308 40.474 38.000 0.277 0.000 1.289 101 I HN 0.543 nan 8.210 nan 0.000 0.441 102 T N 4.688 119.340 114.554 0.163 0.000 2.792 102 T HA 0.390 4.735 4.350 -0.009 0.000 0.280 102 T C -0.324 174.461 174.700 0.142 0.000 0.990 102 T CA -0.386 61.786 62.100 0.121 0.000 0.960 102 T CB 0.861 69.765 68.868 0.060 0.000 0.939 102 T HN 0.502 nan 8.240 nan 0.000 0.439 103 C N 2.030 121.412 119.300 0.138 0.000 2.347 103 C HA 0.286 4.741 4.460 -0.009 0.000 0.366 103 C C 2.203 177.232 174.990 0.066 0.000 1.241 103 C CA -0.728 58.368 59.018 0.131 0.000 2.360 103 C CB 0.455 28.268 27.740 0.123 0.000 2.290 103 C HN 0.950 nan 8.230 nan 0.000 0.587 104 E N 0.942 121.177 120.200 0.059 0.000 2.204 104 E HA -0.197 4.148 4.350 -0.009 0.000 0.195 104 E C 0.917 177.524 176.600 0.011 0.000 0.990 104 E CA 1.392 57.815 56.400 0.037 0.000 0.821 104 E CB -0.129 29.597 29.700 0.043 0.000 0.750 104 E HN 0.746 nan 8.360 nan 0.000 0.477 105 D N -0.451 119.943 120.400 -0.010 0.000 2.319 105 D HA -0.048 4.587 4.640 -0.009 0.000 0.230 105 D C -0.209 176.068 176.300 -0.039 0.000 1.094 105 D CA 0.044 54.024 54.000 -0.033 0.000 0.856 105 D CB -0.506 40.257 40.800 -0.061 0.000 0.915 105 D HN 0.111 nan 8.370 nan 0.000 0.517 106 N N -1.316 117.369 118.700 -0.025 0.000 2.863 106 N HA -0.187 4.548 4.740 -0.009 0.000 0.245 106 N C -0.774 174.696 175.510 -0.067 0.000 1.001 106 N CA 0.822 53.852 53.050 -0.034 0.000 0.901 106 N CB -1.405 37.061 38.487 -0.035 0.000 1.124 106 N HN 0.060 nan 8.380 nan 0.000 0.582 107 S N 0.658 116.307 115.700 -0.086 0.000 2.563 107 S HA 0.093 4.557 4.470 -0.009 0.000 0.284 107 S C 0.295 174.790 174.600 -0.176 0.000 1.331 107 S CA 0.155 58.250 58.200 -0.175 0.000 1.047 107 S CB 1.281 64.367 63.200 -0.189 0.000 0.859 107 S HN 0.237 nan 8.310 nan 0.000 0.514 108 E N 1.152 121.141 120.200 -0.352 0.000 2.293 108 E HA 0.513 4.858 4.350 -0.009 0.000 0.270 108 E C -1.865 174.397 176.600 -0.564 0.000 0.879 108 E CA -0.582 55.654 56.400 -0.273 0.000 0.756 108 E CB 1.069 30.660 29.700 -0.183 0.000 1.208 108 E HN 0.624 nan 8.360 nan 0.000 0.428 109 Y N 0.634 120.806 120.300 -0.214 0.000 2.545 109 Y HA 0.498 5.043 4.550 -0.008 0.000 0.348 109 Y C -0.236 175.376 175.900 -0.479 0.000 1.002 109 Y CA -0.804 57.054 58.100 -0.402 0.000 1.039 109 Y CB 2.614 40.801 38.460 -0.455 0.000 1.271 109 Y HN 0.359 nan 8.280 nan 0.000 0.467 110 S N 2.145 117.533 115.700 -0.520 0.000 2.575 110 S HA 0.812 5.277 4.470 -0.009 0.000 0.278 110 S C -1.935 172.314 174.600 -0.585 0.000 1.139 110 S CA -0.496 57.444 58.200 -0.434 0.000 0.954 110 S CB 0.345 63.429 63.200 -0.194 0.000 1.054 110 S HN 0.421 nan 8.310 nan 0.000 0.483 111 F N 2.961 122.930 119.950 0.031 0.000 2.576 111 F HA 0.539 5.061 4.527 -0.008 0.000 0.313 111 F C -2.435 173.383 175.800 0.031 0.000 1.078 111 F CA -2.303 55.707 58.000 0.018 0.000 0.921 111 F CB 1.280 40.275 39.000 -0.009 0.000 1.232 111 F HN 0.295 nan 8.300 nan 0.000 0.459 112 P HA 0.069 nan 4.420 nan 0.000 0.262 112 P C 0.303 177.662 177.300 0.098 0.000 1.182 112 P CA 0.063 63.217 63.100 0.090 0.000 0.761 112 P CB 0.652 32.400 31.700 0.080 0.000 0.795 113 K N 3.022 123.364 120.400 -0.097 0.000 2.113 113 K HA -0.203 4.112 4.320 -0.009 0.000 0.208 113 K C 1.781 178.434 176.600 0.089 0.000 1.047 113 K CA 1.433 57.600 56.287 -0.201 0.000 0.928 113 K CB -0.132 32.022 32.500 -0.578 0.000 0.716 113 K HN 0.391 nan 8.250 nan 0.000 0.446 114 R N 0.873 121.416 120.500 0.071 0.000 2.237 114 R HA -0.086 4.249 4.340 -0.009 0.000 0.219 114 R C 0.772 177.207 176.300 0.225 0.000 1.080 114 R CA 1.043 57.222 56.100 0.131 0.000 0.995 114 R CB -0.128 30.222 30.300 0.083 0.000 0.875 114 R HN 0.262 nan 8.270 nan 0.000 0.462 115 D N -0.674 119.849 120.400 0.206 0.000 2.349 115 D HA 0.025 4.660 4.640 -0.009 0.000 0.224 115 D C -0.037 176.461 176.300 0.331 0.000 1.029 115 D CA 0.430 54.548 54.000 0.198 0.000 0.879 115 D CB 0.230 41.105 40.800 0.124 0.000 0.906 115 D HN 0.080 nan 8.370 nan 0.000 0.528 116 C N 0.283 119.808 119.300 0.376 0.000 2.493 116 C HA 0.686 5.141 4.460 -0.009 0.000 0.326 116 C C -0.094 174.991 174.990 0.158 0.000 1.200 116 C CA -1.138 58.080 59.018 0.333 0.000 1.739 116 C CB 1.518 29.536 27.740 0.463 0.000 2.300 116 C HN 0.142 nan 8.230 nan 0.000 0.500 117 V N 1.227 121.125 119.914 -0.027 0.000 2.407 117 V HA 0.496 4.610 4.120 -0.009 0.000 0.291 117 V C -0.661 175.298 176.094 -0.224 0.000 1.018 117 V CA -0.397 61.776 62.300 -0.211 0.000 0.842 117 V CB 1.061 32.653 31.823 -0.385 0.000 0.996 117 V HN 0.907 nan 8.190 nan 0.000 0.426 118 Q N 4.885 124.565 119.800 -0.201 0.000 2.294 118 Q HA 0.570 4.904 4.340 -0.009 0.000 0.257 118 Q C -0.971 174.821 176.000 -0.347 0.000 0.955 118 Q CA -0.369 55.266 55.803 -0.280 0.000 0.936 118 Q CB 1.833 30.427 28.738 -0.240 0.000 1.188 118 Q HN 0.698 nan 8.270 nan 0.000 0.420 119 I N 4.676 124.976 120.570 -0.449 0.000 2.545 119 I HA 0.274 4.439 4.170 -0.009 0.000 0.292 119 I C -2.240 173.571 176.117 -0.511 0.000 1.040 119 I CA -2.875 58.058 61.300 -0.612 0.000 1.068 119 I CB 1.676 39.201 38.000 -0.792 0.000 1.251 119 I HN 0.385 nan 8.210 nan 0.000 0.424 120 P HA 0.256 nan 4.420 nan 0.000 0.226 120 P C -0.490 176.798 177.300 -0.021 0.000 1.783 120 P CA 0.246 63.206 63.100 -0.234 0.000 0.980 120 P CB -0.414 31.333 31.700 0.079 0.000 1.967 121 I N -2.937 117.546 120.570 -0.144 0.000 3.108 121 I HA 0.454 4.619 4.170 -0.009 0.000 0.312 121 I C 0.715 176.804 176.117 -0.047 0.000 1.095 121 I CA -1.456 59.826 61.300 -0.030 0.000 1.000 121 I CB 2.528 40.467 38.000 -0.102 0.000 1.229 121 I HN -0.301 nan 8.210 nan 0.000 0.454 122 K N 0.064 120.429 120.400 -0.059 0.000 2.242 122 K HA 0.203 4.518 4.320 -0.009 0.000 0.200 122 K C -0.534 175.749 176.600 -0.529 0.000 1.050 122 K CA 0.618 56.739 56.287 -0.277 0.000 0.981 122 K CB 0.078 32.366 32.500 -0.353 0.000 0.795 122 K HN 0.643 nan 8.250 nan 0.000 0.477 123 H N -1.141 117.941 119.070 0.020 0.000 2.806 123 H HA 0.107 4.658 4.556 -0.009 0.000 0.367 123 H C -0.444 174.886 175.328 0.003 0.000 1.136 123 H CA -0.771 55.301 56.048 0.039 0.000 1.178 123 H CB 1.752 31.576 29.762 0.103 0.000 1.718 123 H HN -0.071 nan 8.280 nan 0.000 0.540 124 S N 0.895 116.665 115.700 0.116 0.000 2.930 124 S HA 0.085 4.550 4.470 -0.009 0.000 0.257 124 S C 0.318 175.029 174.600 0.186 0.000 1.208 124 S CA -0.524 57.717 58.200 0.068 0.000 1.233 124 S CB -0.992 62.223 63.200 0.026 0.000 0.900 124 S HN 0.598 nan 8.310 nan 0.000 0.472 125 S N 0.348 116.157 115.700 0.182 0.000 2.617 125 S HA 0.279 4.744 4.470 -0.009 0.000 0.269 125 S C 1.211 175.872 174.600 0.102 0.000 1.292 125 S CA -0.419 57.879 58.200 0.164 0.000 1.010 125 S CB 0.650 63.918 63.200 0.114 0.000 0.944 125 S HN 0.318 nan 8.310 nan 0.000 0.536 126 T N 1.828 116.445 114.554 0.106 0.000 2.720 126 T HA -0.117 4.228 4.350 -0.009 0.000 0.268 126 T C 1.490 176.229 174.700 0.066 0.000 1.037 126 T CA 2.063 64.222 62.100 0.097 0.000 1.144 126 T CB -0.542 68.374 68.868 0.080 0.000 0.864 126 T HN 0.770 nan 8.240 nan 0.000 0.444 127 E N 1.126 121.355 120.200 0.048 0.000 2.058 127 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 127 E C 2.357 178.980 176.600 0.038 0.000 0.997 127 E CA 1.186 57.606 56.400 0.032 0.000 0.801 127 E CB -0.125 29.584 29.700 0.014 0.000 0.746 127 E HN 0.578 nan 8.360 nan 0.000 0.450 128 E N -0.000 120.231 120.200 0.052 0.000 2.152 128 E HA -0.098 4.247 4.350 -0.009 0.000 0.192 128 E C 2.115 178.747 176.600 0.053 0.000 0.983 128 E CA 0.577 57.012 56.400 0.058 0.000 0.818 128 E CB -0.035 29.715 29.700 0.083 0.000 0.758 128 E HN 0.273 nan 8.360 nan 0.000 0.467 129 I N 0.922 121.511 120.570 0.032 0.000 2.226 129 I HA -0.179 3.986 4.170 -0.009 0.000 0.245 129 I C 2.542 178.708 176.117 0.082 0.000 1.100 129 I CA 1.109 62.425 61.300 0.026 0.000 1.374 129 I CB -0.498 37.475 38.000 -0.045 0.000 1.057 129 I HN 0.151 nan 8.210 nan 0.000 0.413 130 G N 1.136 109.975 108.800 0.065 0.000 2.446 130 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.217 130 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.217 130 G C 1.707 176.619 174.900 0.019 0.000 1.168 130 G CA 0.606 45.735 45.100 0.048 0.000 0.771 130 G HN 0.261 nan 8.290 nan 0.000 0.551 131 L N -0.938 120.299 121.223 0.023 0.000 2.042 131 L HA -0.116 4.218 4.340 -0.009 0.000 0.210 131 L C 2.604 179.480 176.870 0.010 0.000 1.076 131 L CA 1.507 56.348 54.840 0.002 0.000 0.749 131 L CB -0.506 41.561 42.059 0.012 0.000 0.893 131 L HN 0.347 nan 8.230 nan 0.000 0.432 132 Y N 0.784 121.046 120.300 -0.062 0.000 2.145 132 Y HA -0.267 4.278 4.550 -0.009 0.000 0.286 132 Y C 2.383 178.226 175.900 -0.094 0.000 1.145 132 Y CA 1.575 59.627 58.100 -0.080 0.000 1.148 132 Y CB -0.257 38.139 38.460 -0.105 0.000 0.981 132 Y HN 0.003 nan 8.280 nan 0.000 0.507 133 I N -0.540 119.917 120.570 -0.189 0.000 2.179 133 I HA -0.297 3.868 4.170 -0.009 0.000 0.242 133 I C 2.364 178.341 176.117 -0.234 0.000 1.088 133 I CA 1.278 62.422 61.300 -0.260 0.000 1.357 133 I CB -0.556 37.396 38.000 -0.079 0.000 1.051 133 I HN 0.329 nan 8.210 nan 0.000 0.409 134 L N 1.448 122.580 121.223 -0.152 0.000 1.990 134 L HA -0.302 4.033 4.340 -0.009 0.000 0.213 134 L C 2.144 178.913 176.870 -0.168 0.000 1.072 134 L CA 2.302 57.059 54.840 -0.138 0.000 0.755 134 L CB -1.037 40.957 42.059 -0.108 0.000 0.889 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 N N -1.479 117.107 118.700 -0.191 0.000 2.120 135 N HA -0.219 4.516 4.740 -0.009 0.000 0.188 135 N C 1.840 177.207 175.510 -0.237 0.000 1.024 135 N CA 1.381 54.319 53.050 -0.187 0.000 0.852 135 N CB -0.060 38.330 38.487 -0.162 0.000 1.003 135 N HN 0.425 nan 8.380 nan 0.000 0.424 136 Q N 0.095 119.665 119.800 -0.382 0.000 2.119 136 Q HA -0.065 4.269 4.340 -0.009 0.000 0.201 136 Q C 2.230 178.096 176.000 -0.222 0.000 0.972 136 Q CA 0.834 56.421 55.803 -0.360 0.000 0.847 136 Q CB -0.349 28.058 28.738 -0.552 0.000 0.903 136 Q HN 0.501 nan 8.270 nan 0.000 0.433 137 L N 0.061 121.163 121.223 -0.201 0.000 2.093 137 L HA -0.154 4.181 4.340 -0.009 0.000 0.208 137 L C 2.347 179.157 176.870 -0.100 0.000 1.085 137 L CA 0.770 55.525 54.840 -0.141 0.000 0.755 137 L CB -0.308 41.669 42.059 -0.136 0.000 0.904 137 L HN 0.171 nan 8.230 nan 0.000 0.435 138 I N -0.594 119.914 120.570 -0.102 0.000 2.252 138 I HA -0.270 3.895 4.170 -0.009 0.000 0.245 138 I C 2.443 178.529 176.117 -0.052 0.000 1.102 138 I CA 1.198 62.456 61.300 -0.069 0.000 1.385 138 I CB -0.217 37.738 38.000 -0.075 0.000 1.064 138 I HN 0.277 nan 8.210 nan 0.000 0.414 139 E N 0.511 120.667 120.200 -0.074 0.000 2.051 139 E HA -0.220 4.125 4.350 -0.009 0.000 0.192 139 E C 2.144 178.715 176.600 -0.047 0.000 0.991 139 E CA 1.097 57.461 56.400 -0.060 0.000 0.799 139 E CB 0.042 29.694 29.700 -0.080 0.000 0.748 139 E HN 0.422 nan 8.360 nan 0.000 0.449 140 E N 0.391 120.553 120.200 -0.063 0.000 2.047 140 E HA -0.153 4.192 4.350 -0.009 0.000 0.191 140 E C 2.215 178.798 176.600 -0.027 0.000 0.987 140 E CA 0.804 57.172 56.400 -0.052 0.000 0.799 140 E CB -0.119 29.540 29.700 -0.069 0.000 0.752 140 E HN 0.355 nan 8.360 nan 0.000 0.449 141 I N 0.491 121.058 120.570 -0.006 0.000 2.439 141 I HA -0.151 4.014 4.170 -0.009 0.000 0.251 141 I C -0.063 176.124 176.117 0.117 0.000 1.139 141 I CA 0.545 61.880 61.300 0.058 0.000 1.438 141 I CB -0.072 37.975 38.000 0.078 0.000 1.085 141 I HN 0.064 nan 8.210 nan 0.000 0.427 142 D N -1.212 119.232 120.400 0.073 0.000 8.574 142 D HA -0.139 4.496 4.640 -0.009 0.000 0.257 142 D C 0.181 176.540 176.300 0.098 0.000 2.384 142 D CA -0.007 54.041 54.000 0.080 0.000 2.283 142 D CB -0.224 40.631 40.800 0.092 0.000 0.875 142 D HN -0.003 nan 8.370 nan 0.000 0.573 143 L N 6.192 127.442 121.223 0.044 0.000 2.027 143 L HA 0.238 4.573 4.340 -0.009 0.000 0.206 143 L C -0.978 175.910 176.870 0.030 0.000 1.074 143 L CA 1.941 56.794 54.840 0.022 0.000 0.745 143 L CB -1.079 40.980 42.059 0.000 0.000 0.898 143 L HN 0.532 nan 8.230 nan 0.000 0.433 144 P HA -0.225 nan 4.420 nan 0.000 0.216 144 P C 1.733 179.082 177.300 0.082 0.000 1.153 144 P CA 1.525 64.656 63.100 0.051 0.000 0.858 144 P CB -0.308 31.428 31.700 0.059 0.000 0.789 145 F N 0.135 120.077 119.950 -0.014 0.000 2.134 145 F HA -0.152 4.371 4.527 -0.006 0.000 0.299 145 F C 1.997 177.791 175.800 -0.011 0.000 1.097 145 F CA 1.317 59.311 58.000 -0.011 0.000 1.264 145 F CB -1.065 37.928 39.000 -0.012 0.000 1.001 145 F HN -0.250 nan 8.300 nan 0.000 0.479 146 L N 0.238 121.375 121.223 -0.143 0.000 2.042 146 L HA -0.263 4.072 4.340 -0.009 0.000 0.210 146 L C 2.490 179.237 176.870 -0.205 0.000 1.076 146 L CA 1.683 56.392 54.840 -0.219 0.000 0.749 146 L CB -0.673 41.337 42.059 -0.080 0.000 0.893 146 L HN 0.047 nan 8.230 nan 0.000 0.432 147 K N -0.596 119.732 120.400 -0.120 0.000 2.211 147 K HA -0.126 4.188 4.320 -0.009 0.000 0.203 147 K C 2.098 178.633 176.600 -0.108 0.000 1.050 147 K CA 1.743 57.977 56.287 -0.088 0.000 0.945 147 K CB -0.322 32.152 32.500 -0.043 0.000 0.732 147 K HN 0.508 nan 8.250 nan 0.000 0.451 148 T N -0.612 113.857 114.554 -0.141 0.000 2.915 148 T HA -0.058 4.287 4.350 -0.009 0.000 0.269 148 T C 1.727 176.315 174.700 -0.186 0.000 1.071 148 T CA 0.614 62.636 62.100 -0.131 0.000 1.132 148 T CB 0.022 68.844 68.868 -0.078 0.000 0.878 148 T HN -0.007 nan 8.240 nan 0.000 0.479 149 R N 1.439 121.758 120.500 -0.302 0.000 2.310 149 R HA 0.197 4.532 4.340 -0.009 0.000 0.202 149 R C 1.764 177.972 176.300 -0.153 0.000 0.933 149 R CA 0.807 56.751 56.100 -0.261 0.000 1.054 149 R CB -0.581 29.484 30.300 -0.390 0.000 0.985 149 R HN 0.830 nan 8.270 nan 0.000 0.489 150 S N -2.073 113.553 115.700 -0.123 0.000 3.228 150 S HA -0.142 4.322 4.470 -0.009 0.000 0.282 150 S C 0.294 174.857 174.600 -0.062 0.000 1.286 150 S CA 0.658 58.812 58.200 -0.076 0.000 1.066 150 S CB -2.387 60.778 63.200 -0.057 0.000 1.277 150 S HN 0.007 nan 8.310 nan 0.000 0.661 151 V N 3.381 123.246 119.914 -0.082 0.000 2.540 151 V HA 0.291 4.406 4.120 -0.009 0.000 0.297 151 V C 1.468 177.554 176.094 -0.014 0.000 1.024 151 V CA 0.739 63.011 62.300 -0.047 0.000 1.105 151 V CB 0.424 32.206 31.823 -0.068 0.000 0.938 151 V HN 0.836 nan 8.190 nan 0.000 0.482 152 N N 3.308 122.026 118.700 0.029 0.000 2.171 152 N HA 0.093 4.828 4.740 -0.009 0.000 0.212 152 N C -0.616 174.980 175.510 0.143 0.000 1.184 152 N CA -0.216 52.868 53.050 0.057 0.000 0.888 152 N CB 0.408 38.919 38.487 0.042 0.000 1.038 152 N HN 0.608 nan 8.380 nan 0.000 0.517 153 Y N 0.479 120.767 120.300 -0.021 0.000 2.436 153 Y HA 0.566 5.113 4.550 -0.005 0.000 0.327 153 Y C -1.955 173.943 175.900 -0.004 0.000 1.138 153 Y CA -0.960 57.135 58.100 -0.009 0.000 1.042 153 Y CB 1.360 39.802 38.460 -0.031 0.000 1.302 153 Y HN -0.150 nan 8.280 nan 0.000 0.439 154 M N 5.360 124.686 119.600 -0.456 0.000 2.393 154 M HA 0.397 4.872 4.480 -0.009 0.000 0.299 154 M C -1.445 174.565 176.300 -0.484 0.000 1.103 154 M CA -0.502 54.605 55.300 -0.321 0.000 0.910 154 M CB 2.154 34.650 32.600 -0.174 0.000 1.659 154 M HN 0.849 nan 8.290 nan 0.000 0.445 155 E N 2.362 122.399 120.200 -0.272 0.000 2.304 155 E HA 0.599 4.944 4.350 -0.009 0.000 0.277 155 E C -2.038 174.534 176.600 -0.047 0.000 0.898 155 E CA -0.479 55.824 56.400 -0.161 0.000 0.764 155 E CB 2.762 32.426 29.700 -0.059 0.000 1.216 155 E HN 0.474 nan 8.360 nan 0.000 0.419 156 V N 3.193 123.089 119.914 -0.029 0.000 2.495 156 V HA 0.434 4.548 4.120 -0.009 0.000 0.298 156 V C -0.349 175.762 176.094 0.028 0.000 1.031 156 V CA -0.417 61.879 62.300 -0.007 0.000 0.871 156 V CB 2.092 33.897 31.823 -0.029 0.000 0.988 156 V HN 0.746 nan 8.190 nan 0.000 0.432 157 T N 4.429 119.010 114.554 0.045 0.000 2.779 157 T HA 0.599 4.944 4.350 -0.009 0.000 0.280 157 T C -0.501 174.241 174.700 0.069 0.000 0.987 157 T CA -0.340 61.794 62.100 0.057 0.000 0.966 157 T CB 1.526 70.430 68.868 0.060 0.000 0.933 157 T HN 0.335 nan 8.240 nan 0.000 0.442 158 V N 3.703 123.661 119.914 0.073 0.000 2.495 158 V HA 0.600 4.715 4.120 -0.009 0.000 0.298 158 V C 0.108 176.243 176.094 0.069 0.000 1.031 158 V CA -0.889 61.468 62.300 0.096 0.000 0.871 158 V CB 1.871 33.777 31.823 0.138 0.000 0.988 158 V HN 1.043 nan 8.190 nan 0.000 0.432 159 S N 2.308 118.035 115.700 0.044 0.000 2.451 159 S HA 0.467 4.932 4.470 -0.009 0.000 0.301 159 S C 0.440 174.985 174.600 -0.091 0.000 1.116 159 S CA -0.676 57.514 58.200 -0.017 0.000 1.093 159 S CB 1.961 65.142 63.200 -0.031 0.000 1.017 159 S HN 0.735 nan 8.310 nan 0.000 0.482 160 E N 1.552 121.629 120.200 -0.205 0.000 2.107 160 E HA -0.006 4.339 4.350 -0.009 0.000 0.191 160 E C 0.593 176.876 176.600 -0.530 0.000 0.982 160 E CA 0.980 57.017 56.400 -0.604 0.000 0.809 160 E CB 0.232 29.547 29.700 -0.641 0.000 0.756 160 E HN 0.864 nan 8.360 nan 0.000 0.459 161 S N -1.909 113.634 115.700 -0.263 0.000 2.625 161 S HA 0.260 4.725 4.470 -0.009 0.000 0.271 161 S C -2.559 171.990 174.600 -0.084 0.000 1.161 161 S CA -1.240 56.878 58.200 -0.137 0.000 0.820 161 S CB 1.550 64.703 63.200 -0.079 0.000 1.137 161 S HN -0.272 nan 8.310 nan 0.000 0.470 162 P HA -0.069 nan 4.420 nan 0.000 0.218 162 P C 1.232 178.516 177.300 -0.026 0.000 1.146 162 P CA 1.710 64.790 63.100 -0.033 0.000 0.813 162 P CB -0.145 31.542 31.700 -0.022 0.000 0.778 163 S N -2.767 112.917 115.700 -0.028 0.000 2.556 163 S HA 0.110 4.575 4.470 -0.009 0.000 0.216 163 S C 0.521 175.109 174.600 -0.021 0.000 0.970 163 S CA -0.303 57.885 58.200 -0.019 0.000 0.912 163 S CB -0.507 62.685 63.200 -0.013 0.000 0.790 163 S HN 0.172 nan 8.310 nan 0.000 0.504 164 Q N 0.951 120.730 119.800 -0.035 0.000 2.295 164 Q HA 0.500 4.835 4.340 -0.009 0.000 0.259 164 Q C -1.584 174.396 176.000 -0.033 0.000 0.966 164 Q CA -0.441 55.343 55.803 -0.032 0.000 0.763 164 Q CB 2.033 30.745 28.738 -0.043 0.000 1.283 164 Q HN 0.244 nan 8.270 nan 0.000 0.445 165 K N 0.973 121.367 120.400 -0.010 0.000 2.435 165 K HA 0.885 5.200 4.320 -0.009 0.000 0.251 165 K C -1.196 175.414 176.600 0.017 0.000 0.954 165 K CA -0.918 55.372 56.287 0.005 0.000 0.820 165 K CB 2.410 34.918 32.500 0.014 0.000 1.292 165 K HN 0.563 nan 8.250 nan 0.000 0.436 166 A N 1.185 124.023 122.820 0.029 0.000 2.365 166 A HA 0.689 5.003 4.320 -0.009 0.000 0.318 166 A C -0.930 176.679 177.584 0.041 0.000 1.091 166 A CA -0.606 51.450 52.037 0.032 0.000 0.763 166 A CB 1.535 20.553 19.000 0.030 0.000 1.248 166 A HN 0.537 nan 8.150 nan 0.000 0.442 167 T N 1.720 116.301 114.554 0.044 0.000 2.841 167 T HA 0.616 4.961 4.350 -0.009 0.000 0.285 167 T C -0.387 174.348 174.700 0.057 0.000 0.991 167 T CA -0.358 61.776 62.100 0.058 0.000 0.966 167 T CB 1.134 70.049 68.868 0.079 0.000 0.962 167 T HN 1.425 nan 8.240 nan 0.000 0.438 168 V N 1.164 121.099 119.914 0.035 0.000 2.914 168 V HA 0.839 4.954 4.120 -0.009 0.000 0.314 168 V C -0.777 175.306 176.094 -0.019 0.000 1.084 168 V CA -1.002 61.285 62.300 -0.022 0.000 0.963 168 V CB 2.088 33.875 31.823 -0.061 0.000 1.025 168 V HN 1.085 nan 8.190 nan 0.000 0.432 169 H N 1.934 120.949 119.070 -0.091 0.000 2.977 169 H HA 0.756 5.306 4.556 -0.009 0.000 0.350 169 H C -1.475 173.736 175.328 -0.194 0.000 1.238 169 H CA -1.112 54.798 56.048 -0.230 0.000 1.124 169 H CB 2.673 32.249 29.762 -0.310 0.000 1.866 169 H HN 0.880 nan 8.280 nan 0.000 0.550 170 R N 1.512 121.936 120.500 -0.126 0.000 2.564 170 R HA 0.227 4.562 4.340 -0.009 0.000 0.284 170 R C -1.396 174.894 176.300 -0.017 0.000 1.031 170 R CA -0.762 55.304 56.100 -0.057 0.000 0.904 170 R CB 1.665 31.909 30.300 -0.092 0.000 1.199 170 R HN 0.709 nan 8.270 nan 0.000 0.443 171 N N 5.499 124.265 118.700 0.109 0.000 2.458 171 N HA 0.256 4.991 4.740 -0.009 0.000 0.270 171 N C 0.035 175.578 175.510 0.054 0.000 1.102 171 N CA 0.051 53.179 53.050 0.129 0.000 0.967 171 N CB 1.220 39.802 38.487 0.159 0.000 1.078 171 N HN 0.504 nan 8.380 nan 0.000 0.471 172 I N 0.000 120.594 120.570 0.041 0.000 2.984 172 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 172 I CA 0.000 61.307 61.300 0.011 0.000 1.566 172 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494