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 2dd5_1_K DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.614 174.600 0.023 0.000 1.055 3 S CA 0.000 58.214 58.200 0.022 0.000 1.107 3 S CB 0.000 63.210 63.200 0.016 0.000 0.593 4 S N 0.861 116.569 115.700 0.013 0.000 2.371 4 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 4 S C 1.692 176.295 174.600 0.006 0.000 1.029 4 S CA 1.619 59.826 58.200 0.011 0.000 0.978 4 S CB -0.451 62.752 63.200 0.006 0.000 0.833 4 S HN 0.453 nan 8.310 nan 0.000 0.466 5 I N 2.156 122.723 120.570 -0.005 0.000 2.202 5 I HA -0.031 4.139 4.170 -0.000 0.000 0.242 5 I C 2.571 178.667 176.117 -0.035 0.000 1.091 5 I CA 1.065 62.352 61.300 -0.022 0.000 1.368 5 I CB -0.536 37.446 38.000 -0.030 0.000 1.058 5 I HN 0.149 nan 8.210 nan 0.000 0.410 6 R N 0.730 121.217 120.500 -0.020 0.000 2.105 6 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 6 R C 2.087 178.403 176.300 0.026 0.000 1.135 6 R CA 1.217 57.299 56.100 -0.030 0.000 0.967 6 R CB -0.857 29.473 30.300 0.050 0.000 0.861 6 R HN 0.539 nan 8.270 nan 0.000 0.442 7 E N 0.352 120.594 120.200 0.069 0.000 2.110 7 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 7 E C 1.892 178.532 176.600 0.067 0.000 0.988 7 E CA 0.853 57.311 56.400 0.098 0.000 0.804 7 E CB -0.033 29.704 29.700 0.062 0.000 0.745 7 E HN 0.448 nan 8.360 nan 0.000 0.458 8 E N 0.510 120.725 120.200 0.024 0.000 2.107 8 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 8 E C 2.108 178.716 176.600 0.014 0.000 0.982 8 E CA 0.597 57.011 56.400 0.023 0.000 0.809 8 E CB 0.255 29.958 29.700 0.004 0.000 0.756 8 E HN 0.015 nan 8.360 nan 0.000 0.459 9 V N 1.198 121.068 119.914 -0.073 0.000 2.255 9 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 9 V C 2.202 178.224 176.094 -0.121 0.000 1.051 9 V CA 2.043 64.247 62.300 -0.159 0.000 1.018 9 V CB -0.611 31.021 31.823 -0.318 0.000 0.641 9 V HN 0.437 nan 8.190 nan 0.000 0.445 10 H N -0.244 118.852 119.070 0.042 0.000 2.423 10 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 10 H C 2.534 177.889 175.328 0.045 0.000 1.075 10 H CA 1.245 57.317 56.048 0.039 0.000 1.342 10 H CB -0.108 29.664 29.762 0.018 0.000 1.395 10 H HN 0.363 nan 8.280 nan 0.000 0.530 11 R N -0.184 120.403 120.500 0.144 0.000 2.092 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 11 R C 2.307 178.656 176.300 0.083 0.000 1.119 11 R CA 0.752 56.907 56.100 0.093 0.000 0.970 11 R CB -0.268 30.074 30.300 0.070 0.000 0.864 11 R HN 0.445 nan 8.270 nan 0.000 0.440 12 H N 1.219 120.293 119.070 0.008 0.000 2.321 12 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 12 H C 2.010 177.340 175.328 0.004 0.000 1.087 12 H CA 1.484 57.530 56.048 -0.003 0.000 1.319 12 H CB -0.056 29.693 29.762 -0.022 0.000 1.379 12 H HN 0.131 nan 8.280 nan 0.000 0.501 13 L N -0.096 121.221 121.223 0.157 0.000 2.187 13 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 13 L C 2.868 179.748 176.870 0.017 0.000 1.100 13 L CA 1.104 56.005 54.840 0.101 0.000 0.765 13 L CB -0.523 41.614 42.059 0.131 0.000 0.904 13 L HN 0.353 nan 8.230 nan 0.000 0.437 14 G N -1.316 107.494 108.800 0.017 0.000 2.426 14 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 14 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 14 G C 1.567 176.442 174.900 -0.041 0.000 1.156 14 G CA 0.801 45.900 45.100 -0.002 0.000 0.802 14 G HN 0.239 nan 8.290 nan 0.000 0.534 15 T N 1.569 116.076 114.554 -0.078 0.000 2.777 15 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 15 T C 2.703 177.323 174.700 -0.133 0.000 1.040 15 T CA 1.612 63.651 62.100 -0.102 0.000 1.141 15 T CB -0.409 68.388 68.868 -0.118 0.000 0.868 15 T HN 0.292 nan 8.240 nan 0.000 0.444 16 V N 1.024 120.811 119.914 -0.211 0.000 2.568 16 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 16 V C 2.628 178.671 176.094 -0.086 0.000 1.072 16 V CA 1.373 63.567 62.300 -0.177 0.000 1.084 16 V CB -1.632 30.067 31.823 -0.207 0.000 0.676 16 V HN 0.431 nan 8.190 nan 0.000 0.469 17 A N 0.797 123.579 122.820 -0.064 0.000 1.972 17 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 17 A C 2.203 179.769 177.584 -0.030 0.000 1.169 17 A CA 1.981 53.997 52.037 -0.034 0.000 0.635 17 A CB -0.616 18.372 19.000 -0.021 0.000 0.810 17 A HN 0.605 nan 8.150 nan 0.000 0.446 18 L N -1.334 119.865 121.223 -0.039 0.000 2.201 18 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 18 L C 2.168 179.016 176.870 -0.036 0.000 1.105 18 L CA 1.056 55.876 54.840 -0.034 0.000 0.775 18 L CB -0.402 41.634 42.059 -0.037 0.000 0.913 18 L HN 0.422 nan 8.230 nan 0.000 0.440 19 M N -0.809 118.766 119.600 -0.041 0.000 2.494 19 M HA 0.059 4.539 4.480 -0.000 0.000 0.232 19 M C 0.463 176.749 176.300 -0.025 0.000 1.137 19 M CA -0.197 55.081 55.300 -0.036 0.000 1.012 19 M CB -0.006 32.570 32.600 -0.041 0.000 1.567 19 M HN 0.018 nan 8.290 nan 0.000 0.486 20 Q N 3.154 122.942 119.800 -0.020 0.000 2.247 20 Q HA 0.108 4.448 4.340 -0.000 0.000 0.288 20 Q C -2.280 173.718 176.000 -0.003 0.000 1.079 20 Q CA -0.709 55.089 55.803 -0.009 0.000 0.932 20 Q CB 0.136 28.872 28.738 -0.004 0.000 1.133 20 Q HN 0.072 nan 8.270 nan 0.000 0.377 21 P HA 0.348 nan 4.420 nan 0.000 0.268 21 P C -1.512 175.799 177.300 0.018 0.000 1.208 21 P CA 0.049 63.154 63.100 0.008 0.000 0.777 21 P CB 1.058 32.764 31.700 0.009 0.000 0.875 22 A N 1.686 124.523 122.820 0.029 0.000 2.601 22 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 22 A C -1.676 175.947 177.584 0.065 0.000 1.075 22 A CA -0.667 51.399 52.037 0.048 0.000 0.671 22 A CB 0.790 19.831 19.000 0.068 0.000 1.277 22 A HN 0.408 nan 8.150 nan 0.000 0.417 23 L N 2.730 123.992 121.223 0.065 0.000 2.272 23 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 23 L C -0.166 176.759 176.870 0.091 0.000 1.045 23 L CA -0.304 54.575 54.840 0.065 0.000 0.842 23 L CB 0.597 42.678 42.059 0.036 0.000 1.224 23 L HN 0.786 nan 8.230 nan 0.000 0.430 24 H N 5.090 124.166 119.070 0.010 0.000 2.641 24 H HA 0.166 4.722 4.556 -0.000 0.000 0.295 24 H C -0.883 174.451 175.328 0.012 0.000 1.070 24 H CA -0.278 55.776 56.048 0.009 0.000 1.257 24 H CB 1.222 30.990 29.762 0.010 0.000 1.393 24 H HN 0.580 nan 8.280 nan 0.000 0.464 25 Q N 5.583 125.235 119.800 -0.247 0.000 2.431 25 Q HA 0.168 4.508 4.340 -0.000 0.000 0.249 25 Q C -0.703 175.136 176.000 -0.268 0.000 1.025 25 Q CA -0.748 54.955 55.803 -0.166 0.000 0.835 25 Q CB 0.814 29.500 28.738 -0.088 0.000 1.207 25 Q HN 0.697 nan 8.270 nan 0.000 0.490 26 Q N 1.752 121.432 119.800 -0.199 0.000 2.337 26 Q HA 0.113 4.453 4.340 -0.000 0.000 0.270 26 Q C -0.215 175.581 176.000 -0.341 0.000 1.002 26 Q CA 0.332 55.979 55.803 -0.260 0.000 0.888 26 Q CB 0.832 29.497 28.738 -0.121 0.000 1.222 26 Q HN 0.570 nan 8.270 nan 0.000 0.400 27 T N -0.569 113.743 114.554 -0.402 0.000 2.767 27 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 27 T C -0.330 174.090 174.700 -0.466 0.000 0.973 27 T CA -0.842 61.079 62.100 -0.299 0.000 0.996 27 T CB 0.722 69.518 68.868 -0.120 0.000 0.927 27 T HN 0.513 nan 8.240 nan 0.000 0.456 28 H N 2.513 121.576 119.070 -0.012 0.000 2.336 28 H HA 0.515 5.071 4.556 -0.000 0.000 0.230 28 H C 0.842 176.154 175.328 -0.026 0.000 1.426 28 H CA -0.147 55.892 56.048 -0.015 0.000 1.359 28 H CB 0.228 29.987 29.762 -0.004 0.000 1.555 28 H HN 1.164 nan 8.280 nan 0.000 0.512 29 A N 2.588 125.419 122.820 0.019 0.000 2.303 29 A HA -0.151 4.169 4.320 -0.000 0.000 0.286 29 A C -1.779 175.805 177.584 -0.001 0.000 1.429 29 A CA -0.284 51.745 52.037 -0.014 0.000 0.738 29 A CB -1.528 17.474 19.000 0.004 0.000 1.149 29 A HN 0.441 nan 8.150 nan 0.000 0.364 30 P HA 0.518 nan 4.420 nan 0.000 0.272 30 P C 0.400 177.703 177.300 0.005 0.000 1.230 30 P CA 0.312 63.417 63.100 0.008 0.000 0.788 30 P CB 0.722 32.428 31.700 0.011 0.000 0.949 31 A N 2.717 125.548 122.820 0.017 0.000 2.406 31 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 31 A C -1.233 176.368 177.584 0.028 0.000 1.082 31 A CA -0.960 51.088 52.037 0.019 0.000 0.786 31 A CB -1.086 17.926 19.000 0.021 0.000 1.029 31 A HN 0.383 nan 8.150 nan 0.000 0.495 32 P HA -0.158 nan 4.420 nan 0.000 0.217 32 P C 1.449 178.781 177.300 0.054 0.000 1.148 32 P CA 2.199 65.329 63.100 0.050 0.000 0.828 32 P CB -0.140 31.586 31.700 0.044 0.000 0.783 33 T N -3.568 111.009 114.554 0.040 0.000 3.098 33 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 33 T C 1.251 175.978 174.700 0.044 0.000 1.145 33 T CA 0.888 63.011 62.100 0.037 0.000 1.092 33 T CB -0.490 68.394 68.868 0.027 0.000 0.908 33 T HN 0.070 nan 8.240 nan 0.000 0.526 34 E N 0.430 120.660 120.200 0.050 0.000 2.481 34 E HA 0.234 4.584 4.350 -0.000 0.000 0.198 34 E C 0.034 176.681 176.600 0.079 0.000 1.027 34 E CA -0.077 56.356 56.400 0.055 0.000 0.900 34 E CB 0.356 30.084 29.700 0.046 0.000 0.993 34 E HN 0.503 nan 8.360 nan 0.000 0.482 35 I N 2.900 123.528 120.570 0.097 0.000 2.306 35 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 35 I C 0.864 177.069 176.117 0.147 0.000 1.036 35 I CA -0.290 61.099 61.300 0.148 0.000 1.221 35 I CB 0.432 38.545 38.000 0.189 0.000 1.385 35 I HN -0.161 nan 8.210 nan 0.000 0.472 36 T N 1.301 115.935 114.554 0.134 0.000 2.816 36 T HA 0.113 4.463 4.350 -0.000 0.000 0.282 36 T C 1.311 176.109 174.700 0.164 0.000 0.993 36 T CA -0.074 62.099 62.100 0.122 0.000 0.994 36 T CB 1.127 70.049 68.868 0.090 0.000 1.025 36 T HN 0.625 nan 8.240 nan 0.000 0.529 37 H N 0.378 119.488 119.070 0.067 0.000 2.387 37 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 37 H C 2.003 177.404 175.328 0.122 0.000 1.090 37 H CA 2.539 58.629 56.048 0.069 0.000 1.332 37 H CB -0.836 28.932 29.762 0.010 0.000 1.386 37 H HN 0.690 nan 8.280 nan 0.000 0.516 38 T N 0.771 115.296 114.554 -0.049 0.000 2.746 38 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 38 T C 2.235 176.882 174.700 -0.089 0.000 1.039 38 T CA 1.438 63.475 62.100 -0.106 0.000 1.142 38 T CB -0.278 68.578 68.868 -0.019 0.000 0.866 38 T HN 0.253 nan 8.240 nan 0.000 0.444 39 L N -0.362 120.857 121.223 -0.008 0.000 2.093 39 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 39 L C 2.221 179.149 176.870 0.096 0.000 1.085 39 L CA 1.091 55.927 54.840 -0.008 0.000 0.755 39 L CB -0.477 41.646 42.059 0.106 0.000 0.904 39 L HN 0.220 nan 8.230 nan 0.000 0.435 40 F N 0.971 120.930 119.950 0.015 0.000 2.069 40 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 40 F C 2.874 178.659 175.800 -0.025 0.000 1.113 40 F CA 1.835 59.861 58.000 0.044 0.000 1.214 40 F CB -0.135 38.876 39.000 0.019 0.000 0.978 40 F HN -0.119 nan 8.300 nan 0.000 0.474 41 R N 0.305 120.864 120.500 0.098 0.000 2.096 41 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 41 R C 2.253 178.506 176.300 -0.078 0.000 1.127 41 R CA 1.311 57.406 56.100 -0.008 0.000 0.968 41 R CB -0.576 29.635 30.300 -0.149 0.000 0.861 41 R HN 0.381 nan 8.270 nan 0.000 0.440 42 A N -0.228 122.515 122.820 -0.129 0.000 1.898 42 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 42 A C 1.781 179.238 177.584 -0.212 0.000 1.181 42 A CA 1.032 52.952 52.037 -0.195 0.000 0.620 42 A CB -0.655 18.171 19.000 -0.289 0.000 0.819 42 A HN 0.452 nan 8.150 nan 0.000 0.442 43 Y N 0.950 121.162 120.300 -0.147 0.000 2.314 43 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 43 Y C 2.683 178.452 175.900 -0.218 0.000 1.129 43 Y CA 1.590 59.584 58.100 -0.178 0.000 1.201 43 Y CB -0.491 37.843 38.460 -0.209 0.000 0.999 43 Y HN 0.452 nan 8.280 nan 0.000 0.541 44 T N -0.928 113.546 114.554 -0.133 0.000 3.235 44 T HA 0.141 4.491 4.350 -0.000 0.000 0.251 44 T C 0.602 175.247 174.700 -0.091 0.000 1.060 44 T CA -0.656 61.343 62.100 -0.169 0.000 0.949 44 T CB -0.574 68.113 68.868 -0.301 0.000 1.020 44 T HN 0.236 nan 8.240 nan 0.000 0.564 45 R N 0.464 120.919 120.500 -0.074 0.000 2.774 45 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 45 R C -0.823 175.432 176.300 -0.075 0.000 1.068 45 R CA -0.696 55.369 56.100 -0.058 0.000 1.180 45 R CB 0.199 30.464 30.300 -0.059 0.000 1.077 45 R HN 0.043 nan 8.270 nan 0.000 0.513 46 V N 3.288 123.162 119.914 -0.066 0.000 2.348 46 V HA 0.134 4.254 4.120 -0.000 0.000 0.270 46 V C -1.538 174.477 176.094 -0.132 0.000 1.037 46 V CA -1.793 60.431 62.300 -0.128 0.000 0.872 46 V CB 1.189 32.959 31.823 -0.087 0.000 1.002 46 V HN 0.783 nan 8.190 nan 0.000 0.464 47 P HA -0.226 nan 4.420 nan 0.000 0.218 47 P C 1.399 178.413 177.300 -0.477 0.000 1.152 47 P CA 1.861 64.725 63.100 -0.393 0.000 0.857 47 P CB -0.075 31.268 31.700 -0.596 0.000 0.787 48 H N -2.868 115.859 119.070 -0.571 0.000 2.546 48 H HA 0.045 4.601 4.556 -0.000 0.000 0.277 48 H C 0.445 175.731 175.328 -0.069 0.000 1.004 48 H CA -0.083 55.776 56.048 -0.315 0.000 1.231 48 H CB -0.372 29.276 29.762 -0.190 0.000 1.382 48 H HN -0.025 nan 8.280 nan 0.000 0.580 49 D N 2.303 122.793 120.400 0.150 0.000 2.508 49 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 49 D C 1.244 177.558 176.300 0.024 0.000 1.171 49 D CA -0.181 53.824 54.000 0.008 0.000 1.006 49 D CB 0.780 41.609 40.800 0.048 0.000 1.073 49 D HN 0.414 nan 8.370 nan 0.000 0.513 50 V N 1.110 121.046 119.914 0.036 0.000 3.643 50 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 50 V C 1.154 177.266 176.094 0.029 0.000 1.351 50 V CA 0.077 62.410 62.300 0.055 0.000 1.073 50 V CB -0.218 31.670 31.823 0.108 0.000 0.863 50 V HN 0.334 nan 8.190 nan 0.000 0.436 51 G N 0.645 109.449 108.800 0.007 0.000 2.225 51 G HA2 0.412 4.372 3.960 -0.000 0.000 0.245 51 G HA3 0.412 4.372 3.960 -0.000 0.000 0.245 51 G C 1.195 176.098 174.900 0.005 0.000 1.249 51 G CA 0.613 45.715 45.100 0.002 0.000 0.919 51 G HN 1.649 nan 8.290 nan 0.000 0.486 52 G N 1.744 110.549 108.800 0.009 0.000 2.213 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 52 G C 0.307 175.214 174.900 0.012 0.000 0.991 52 G CA 0.287 45.392 45.100 0.009 0.000 0.629 52 G HN 0.783 nan 8.290 nan 0.000 0.517 53 E N 1.031 121.241 120.200 0.017 0.000 2.373 53 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 53 E C 0.833 177.444 176.600 0.019 0.000 1.032 53 E CA 0.093 56.504 56.400 0.018 0.000 0.889 53 E CB 0.981 30.697 29.700 0.026 0.000 0.984 53 E HN 0.685 nan 8.360 nan 0.000 0.425 54 A N 3.440 126.269 122.820 0.015 0.000 2.477 54 A HA 0.130 4.450 4.320 -0.000 0.000 0.246 54 A C -0.123 177.472 177.584 0.018 0.000 1.078 54 A CA 0.137 52.183 52.037 0.015 0.000 0.770 54 A CB 0.397 19.403 19.000 0.010 0.000 1.011 54 A HN 0.606 nan 8.150 nan 0.000 0.494 55 D N 0.047 120.458 120.400 0.018 0.000 2.599 55 D HA 0.457 5.097 4.640 -0.000 0.000 0.252 55 D C -0.457 175.848 176.300 0.008 0.000 1.232 55 D CA -0.032 53.979 54.000 0.018 0.000 0.819 55 D CB 2.160 42.978 40.800 0.030 0.000 1.401 55 D HN 0.654 nan 8.370 nan 0.000 0.429 56 V N -0.618 119.295 119.914 -0.001 0.000 3.134 56 V HA 0.783 4.903 4.120 -0.000 0.000 0.313 56 V C -2.342 173.726 176.094 -0.044 0.000 1.069 56 V CA -1.237 61.053 62.300 -0.017 0.000 1.048 56 V CB 0.451 32.264 31.823 -0.017 0.000 1.119 56 V HN 0.442 nan 8.190 nan 0.000 0.461 57 P HA 0.619 nan 4.420 nan 0.000 0.280 57 P C -0.644 176.556 177.300 -0.166 0.000 1.244 57 P CA -0.218 62.812 63.100 -0.116 0.000 0.784 57 P CB 0.625 32.274 31.700 -0.085 0.000 0.913 58 I N -2.268 118.114 120.570 -0.314 0.000 2.769 58 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 58 I C -0.432 175.411 176.117 -0.458 0.000 1.128 58 I CA -1.329 59.786 61.300 -0.307 0.000 1.031 58 I CB 2.720 40.576 38.000 -0.239 0.000 1.235 58 I HN 0.177 nan 8.210 nan 0.000 0.423 59 E N 4.170 124.222 120.200 -0.248 0.000 2.104 59 E HA 0.178 4.528 4.350 -0.000 0.000 0.278 59 E C -1.313 175.220 176.600 -0.112 0.000 1.127 59 E CA -0.481 55.810 56.400 -0.182 0.000 0.897 59 E CB 0.372 30.022 29.700 -0.084 0.000 1.043 59 E HN 0.504 nan 8.360 nan 0.000 0.410 60 Y N 4.360 124.649 120.300 -0.019 0.000 2.597 60 Y HA 0.024 4.574 4.550 -0.000 0.000 0.336 60 Y C 0.872 176.748 175.900 -0.039 0.000 1.216 60 Y CA 0.069 58.122 58.100 -0.079 0.000 1.463 60 Y CB 0.379 38.776 38.460 -0.105 0.000 1.303 60 Y HN 0.480 nan 8.280 nan 0.000 0.576 61 H N 0.337 119.489 119.070 0.137 0.000 2.894 61 H HA 0.558 5.114 4.556 -0.000 0.000 0.368 61 H C -0.949 174.386 175.328 0.011 0.000 1.181 61 H CA -1.127 54.950 56.048 0.048 0.000 1.146 61 H CB 1.593 31.368 29.762 0.020 0.000 1.839 61 H HN 0.490 nan 8.280 nan 0.000 0.557 62 E N 0.922 121.196 120.200 0.124 0.000 2.280 62 E HA 0.328 4.678 4.350 -0.000 0.000 0.261 62 E C -0.591 176.097 176.600 0.147 0.000 1.088 62 E CA -0.802 55.622 56.400 0.040 0.000 0.915 62 E CB 2.302 32.010 29.700 0.014 0.000 1.141 62 E HN 0.540 nan 8.360 nan 0.000 0.433 63 K N 1.096 121.530 120.400 0.056 0.000 2.535 63 K HA 0.193 4.513 4.320 -0.000 0.000 0.251 63 K C -0.920 175.676 176.600 -0.006 0.000 0.942 63 K CA -0.365 55.959 56.287 0.062 0.000 0.798 63 K CB 1.472 34.021 32.500 0.082 0.000 1.267 63 K HN 0.338 nan 8.250 nan 0.000 0.434 64 E N 1.973 122.167 120.200 -0.009 0.000 2.415 64 E HA -0.061 4.289 4.350 -0.000 0.000 0.262 64 E C -0.502 176.064 176.600 -0.057 0.000 1.038 64 E CA 0.106 56.487 56.400 -0.031 0.000 0.921 64 E CB 0.900 30.588 29.700 -0.021 0.000 0.950 64 E HN 0.429 nan 8.360 nan 0.000 0.438 65 E N 2.642 122.792 120.200 -0.084 0.000 2.289 65 E HA -0.008 4.342 4.350 -0.000 0.000 0.278 65 E C -0.490 176.015 176.600 -0.159 0.000 1.032 65 E CA -0.442 55.875 56.400 -0.138 0.000 0.854 65 E CB 0.686 30.298 29.700 -0.147 0.000 1.046 65 E HN 0.297 nan 8.360 nan 0.000 0.409 66 E N 4.125 124.164 120.200 -0.269 0.000 2.366 66 E HA 0.048 4.398 4.350 -0.000 0.000 0.266 66 E C 1.245 177.710 176.600 -0.224 0.000 1.051 66 E CA -0.085 56.160 56.400 -0.259 0.000 0.884 66 E CB 1.117 30.490 29.700 -0.545 0.000 1.006 66 E HN 0.659 nan 8.360 nan 0.000 0.417 67 I N 1.606 122.172 120.570 -0.006 0.000 2.264 67 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 67 I C 2.363 178.579 176.117 0.166 0.000 1.111 67 I CA 1.185 62.527 61.300 0.069 0.000 1.382 67 I CB -0.295 37.785 38.000 0.135 0.000 1.060 67 I HN 0.687 nan 8.210 nan 0.000 0.418 68 W N 1.854 123.294 121.300 0.233 0.000 2.425 68 W HA -0.097 4.563 4.660 -0.000 0.000 0.277 68 W C 1.653 178.163 176.519 -0.015 0.000 1.231 68 W CA 0.650 58.104 57.345 0.182 0.000 1.248 68 W CB -0.923 28.555 29.460 0.029 0.000 1.117 68 W HN 0.202 nan 8.180 nan 0.000 0.568 69 E N 1.133 120.853 120.200 -0.800 0.000 2.072 69 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 69 E C 2.258 178.396 176.600 -0.769 0.000 0.985 69 E CA 1.474 57.181 56.400 -1.154 0.000 0.801 69 E CB -0.466 28.458 29.700 -1.293 0.000 0.750 69 E HN 0.129 nan 8.360 nan 0.000 0.452 70 L N 1.938 122.909 121.223 -0.419 0.000 2.046 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 70 L C 1.622 178.470 176.870 -0.037 0.000 1.077 70 L CA 1.729 56.453 54.840 -0.193 0.000 0.747 70 L CB -0.493 41.502 42.059 -0.106 0.000 0.896 70 L HN 0.012 nan 8.230 nan 0.000 0.432 71 N N -0.929 117.780 118.700 0.015 0.000 2.166 71 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 71 N C 1.707 177.292 175.510 0.126 0.000 1.019 71 N CA 1.811 54.922 53.050 0.101 0.000 0.856 71 N CB -0.479 38.117 38.487 0.182 0.000 0.993 71 N HN 0.431 nan 8.380 nan 0.000 0.426 72 T N 0.974 115.600 114.554 0.119 0.000 2.708 72 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 72 T C 1.640 176.466 174.700 0.210 0.000 1.037 72 T CA 0.687 62.903 62.100 0.194 0.000 1.146 72 T CB -0.420 68.597 68.868 0.248 0.000 0.865 72 T HN 0.176 nan 8.240 nan 0.000 0.435 73 F N 2.367 122.253 119.950 -0.108 0.000 2.095 73 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 73 F C 2.450 178.331 175.800 0.135 0.000 1.104 73 F CA 1.049 59.041 58.000 -0.014 0.000 1.232 73 F CB -0.848 38.037 39.000 -0.191 0.000 0.987 73 F HN 0.143 nan 8.300 nan 0.000 0.475 74 A N -0.630 122.214 122.820 0.041 0.000 1.908 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 74 A C 2.224 179.832 177.584 0.040 0.000 1.181 74 A CA 2.344 54.378 52.037 -0.006 0.000 0.627 74 A CB -1.487 17.563 19.000 0.084 0.000 0.818 74 A HN 0.452 nan 8.150 nan 0.000 0.445 75 T N -0.763 113.850 114.554 0.099 0.000 2.684 75 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 75 T C 1.914 176.719 174.700 0.174 0.000 1.036 75 T CA 1.679 63.851 62.100 0.120 0.000 1.148 75 T CB -0.649 68.300 68.868 0.135 0.000 0.863 75 T HN 0.596 nan 8.240 nan 0.000 0.436 76 C N 1.398 120.861 119.300 0.270 0.000 2.429 76 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 76 C C 2.820 178.031 174.990 0.368 0.000 1.262 76 C CA 0.305 59.606 59.018 0.471 0.000 1.733 76 C CB -0.834 27.295 27.740 0.648 0.000 2.010 76 C HN 0.526 nan 8.230 nan 0.000 0.483 77 E N -0.221 120.031 120.200 0.086 0.000 2.107 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 77 E C 2.180 178.909 176.600 0.216 0.000 0.982 77 E CA 1.006 57.433 56.400 0.045 0.000 0.809 77 E CB -0.464 29.098 29.700 -0.230 0.000 0.756 77 E HN 0.661 nan 8.360 nan 0.000 0.459 78 C N 0.723 120.155 119.300 0.220 0.000 2.440 78 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 78 C C 2.819 177.914 174.990 0.175 0.000 1.295 78 C CA 0.262 59.450 59.018 0.283 0.000 1.738 78 C CB -1.070 26.768 27.740 0.164 0.000 1.987 78 C HN 0.360 nan 8.230 nan 0.000 0.492 79 L N 0.814 122.125 121.223 0.147 0.000 2.083 79 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 79 L C 2.803 179.800 176.870 0.211 0.000 1.083 79 L CA 1.577 56.430 54.840 0.022 0.000 0.752 79 L CB -0.603 41.344 42.059 -0.186 0.000 0.899 79 L HN 0.359 nan 8.230 nan 0.000 0.433 80 A N -0.745 122.356 122.820 0.469 0.000 1.898 80 A HA -0.235 4.085 4.320 -0.000 0.000 0.214 80 A C 1.998 179.783 177.584 0.334 0.000 1.183 80 A CA 0.969 53.281 52.037 0.459 0.000 0.622 80 A CB -0.956 18.221 19.000 0.295 0.000 0.824 80 A HN 0.603 nan 8.150 nan 0.000 0.444 81 W N 1.419 122.772 121.300 0.088 0.000 2.318 81 W HA -0.154 4.506 4.660 -0.000 0.000 0.313 81 W C 1.215 177.752 176.519 0.030 0.000 1.221 81 W CA 1.856 59.227 57.345 0.044 0.000 1.266 81 W CB -0.250 29.224 29.460 0.023 0.000 1.150 81 W HN 0.151 nan 8.180 nan 0.000 0.496 82 R N 0.268 120.808 120.500 0.067 0.000 2.391 82 R HA 0.213 4.553 4.340 -0.000 0.000 0.249 82 R C 1.537 177.813 176.300 -0.040 0.000 0.957 82 R CA 0.528 56.556 56.100 -0.121 0.000 1.093 82 R CB -1.091 29.038 30.300 -0.285 0.000 1.156 82 R HN 0.315 nan 8.270 nan 0.000 0.526 83 G N 0.138 108.982 108.800 0.072 0.000 2.155 83 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 83 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 83 G C 0.880 175.828 174.900 0.080 0.000 0.983 83 G CA 0.461 45.614 45.100 0.089 0.000 0.676 83 G HN 0.265 nan 8.290 nan 0.000 0.528 84 V N -1.066 118.851 119.914 0.005 0.000 2.667 84 V HA 0.232 4.352 4.120 -0.000 0.000 0.252 84 V C 1.181 177.377 176.094 0.169 0.000 1.065 84 V CA 2.385 64.646 62.300 -0.066 0.000 1.083 84 V CB -0.706 30.873 31.823 -0.406 0.000 0.692 84 V HN 1.069 nan 8.190 nan 0.000 0.468 85 W N -1.406 119.925 121.300 0.052 0.000 2.926 85 W HA 0.581 5.241 4.660 -0.000 0.000 0.361 85 W C -0.663 175.880 176.519 0.040 0.000 1.195 85 W CA -1.024 56.352 57.345 0.052 0.000 1.177 85 W CB -0.002 29.485 29.460 0.045 0.000 1.453 85 W HN -0.090 nan 8.180 nan 0.000 0.571 86 T N -1.911 112.735 114.554 0.154 0.000 2.952 86 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 86 T C 0.992 175.516 174.700 -0.294 0.000 1.024 86 T CA 0.036 62.123 62.100 -0.021 0.000 1.029 86 T CB 1.708 70.577 68.868 0.001 0.000 1.094 86 T HN 1.198 nan 8.240 nan 0.000 0.515 87 A N 0.430 123.097 122.820 -0.255 0.000 1.978 87 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 87 A C 2.250 179.635 177.584 -0.332 0.000 1.170 87 A CA 1.240 53.067 52.037 -0.350 0.000 0.636 87 A CB -0.866 18.031 19.000 -0.171 0.000 0.810 87 A HN 0.854 nan 8.150 nan 0.000 0.448 88 E N 0.069 120.150 120.200 -0.199 0.000 2.110 88 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 88 E C 1.932 178.427 176.600 -0.174 0.000 0.988 88 E CA 1.296 57.607 56.400 -0.149 0.000 0.804 88 E CB -0.299 29.356 29.700 -0.075 0.000 0.745 88 E HN 0.784 nan 8.360 nan 0.000 0.458 89 E N 0.258 120.353 120.200 -0.175 0.000 2.072 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 89 E C 2.227 178.680 176.600 -0.245 0.000 0.985 89 E CA 0.731 57.062 56.400 -0.114 0.000 0.801 89 E CB -0.091 29.628 29.700 0.032 0.000 0.750 89 E HN 0.084 nan 8.360 nan 0.000 0.452 90 R N 1.261 121.384 120.500 -0.628 0.000 2.073 90 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 90 R C 2.272 178.260 176.300 -0.521 0.000 1.134 90 R CA 1.456 56.990 56.100 -0.942 0.000 0.952 90 R CB -0.016 29.356 30.300 -1.547 0.000 0.850 90 R HN 0.034 nan 8.270 nan 0.000 0.433 91 R N 0.002 120.246 120.500 -0.428 0.000 2.083 91 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 91 R C 2.571 178.745 176.300 -0.210 0.000 1.137 91 R CA 1.524 57.451 56.100 -0.289 0.000 0.951 91 R CB -0.515 29.680 30.300 -0.174 0.000 0.851 91 R HN 0.225 nan 8.270 nan 0.000 0.434 92 R N 1.909 122.300 120.500 -0.182 0.000 2.083 92 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 92 R C 1.690 177.902 176.300 -0.147 0.000 1.137 92 R CA 1.821 57.821 56.100 -0.167 0.000 0.951 92 R CB -0.076 30.156 30.300 -0.113 0.000 0.851 92 R HN 0.212 nan 8.270 nan 0.000 0.434 93 K N 0.082 120.421 120.400 -0.102 0.000 2.062 93 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 93 K C 2.256 178.828 176.600 -0.047 0.000 1.051 93 K CA 1.381 57.646 56.287 -0.036 0.000 0.941 93 K CB -0.150 32.389 32.500 0.066 0.000 0.719 93 K HN 0.299 nan 8.250 nan 0.000 0.440 94 Q N 0.704 120.440 119.800 -0.107 0.000 2.096 94 Q HA -0.066 4.274 4.340 -0.000 0.000 0.197 94 Q C 1.039 177.009 176.000 -0.051 0.000 0.964 94 Q CA 1.138 56.874 55.803 -0.111 0.000 0.838 94 Q CB 0.303 28.858 28.738 -0.305 0.000 0.906 94 Q HN 0.258 nan 8.270 nan 0.000 0.444 95 N N -1.233 117.414 118.700 -0.089 0.000 2.254 95 N HA 0.085 4.825 4.740 -0.000 0.000 0.190 95 N C 0.647 175.972 175.510 -0.309 0.000 1.107 95 N CA 0.302 53.348 53.050 -0.007 0.000 0.869 95 N CB 0.758 39.292 38.487 0.079 0.000 0.983 95 N HN 0.243 nan 8.380 nan 0.000 0.487 96 C N -0.521 118.600 119.300 -0.299 0.000 2.646 96 C HA 0.188 4.648 4.460 -0.000 0.000 0.428 96 C C 1.827 176.696 174.990 -0.202 0.000 1.492 96 C CA -0.190 58.607 59.018 -0.368 0.000 2.538 96 C CB -0.107 27.358 27.740 -0.458 0.000 2.609 96 C HN 0.187 nan 8.230 nan 0.000 0.594 97 D N 2.402 122.721 120.400 -0.134 0.000 2.265 97 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 97 D C 2.086 178.368 176.300 -0.031 0.000 0.977 97 D CA 1.482 55.440 54.000 -0.071 0.000 0.871 97 D CB -0.344 40.431 40.800 -0.042 0.000 0.925 97 D HN 0.511 nan 8.370 nan 0.000 0.485 98 V N -2.430 117.479 119.914 -0.008 0.000 2.913 98 V HA 0.173 4.293 4.120 -0.000 0.000 0.260 98 V C 1.174 177.295 176.094 0.046 0.000 1.098 98 V CA 0.730 63.056 62.300 0.043 0.000 1.121 98 V CB -1.284 30.598 31.823 0.099 0.000 0.714 98 V HN 0.241 nan 8.190 nan 0.000 0.487 99 G N -0.151 108.655 108.800 0.011 0.000 2.705 99 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 99 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 99 G C -0.102 174.844 174.900 0.076 0.000 1.285 99 G CA 0.341 45.452 45.100 0.018 0.000 0.800 99 G HN 0.618 nan 8.290 nan 0.000 0.611 100 Q N -0.124 119.715 119.800 0.065 0.000 2.096 100 Q HA -0.121 4.219 4.340 -0.000 0.000 0.208 100 Q C 2.781 178.874 176.000 0.155 0.000 0.993 100 Q CA 3.580 59.454 55.803 0.118 0.000 0.862 100 Q CB -0.644 28.142 28.738 0.080 0.000 0.915 100 Q HN 0.870 nan 8.270 nan 0.000 0.416 101 T N -0.521 114.099 114.554 0.109 0.000 2.652 101 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 101 T C 1.763 176.525 174.700 0.104 0.000 1.039 101 T CA 1.611 63.768 62.100 0.095 0.000 1.153 101 T CB -0.458 68.452 68.868 0.071 0.000 0.863 101 T HN 0.129 nan 8.240 nan 0.000 0.428 102 V N 0.338 120.319 119.914 0.111 0.000 2.515 102 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 102 V C 2.024 178.202 176.094 0.140 0.000 1.058 102 V CA 1.269 63.635 62.300 0.111 0.000 1.064 102 V CB -0.735 31.150 31.823 0.104 0.000 0.675 102 V HN 0.475 nan 8.190 nan 0.000 0.461 103 Y N 0.501 120.831 120.300 0.050 0.000 2.151 103 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 103 Y C 1.998 177.943 175.900 0.075 0.000 1.166 103 Y CA 1.814 59.947 58.100 0.056 0.000 1.163 103 Y CB -0.019 38.466 38.460 0.041 0.000 0.974 103 Y HN 0.185 nan 8.280 nan 0.000 0.511 104 L N -1.860 119.367 121.223 0.007 0.000 2.638 104 L HA 0.226 4.566 4.340 -0.000 0.000 0.232 104 L C 2.351 179.221 176.870 0.000 0.000 1.099 104 L CA 0.557 55.363 54.840 -0.056 0.000 0.883 104 L CB -0.201 41.877 42.059 0.033 0.000 1.136 104 L HN 0.224 nan 8.230 nan 0.000 0.492 105 G N -0.340 108.482 108.800 0.037 0.000 2.453 105 G HA2 0.045 4.005 3.960 -0.000 0.000 0.215 105 G HA3 0.045 4.005 3.960 -0.000 0.000 0.215 105 G C 0.908 175.840 174.900 0.053 0.000 1.147 105 G CA 0.068 45.196 45.100 0.047 0.000 0.802 105 G HN -0.056 nan 8.290 nan 0.000 0.535 106 M N 0.492 120.128 119.600 0.060 0.000 2.471 106 M HA 0.393 4.873 4.480 -0.000 0.000 0.309 106 M C -2.464 173.901 176.300 0.108 0.000 1.186 106 M CA -2.307 53.047 55.300 0.089 0.000 1.008 106 M CB 1.048 33.709 32.600 0.102 0.000 1.551 106 M HN -0.203 nan 8.290 nan 0.000 0.477 107 P HA 0.093 nan 4.420 nan 0.000 0.274 107 P C 0.337 177.803 177.300 0.277 0.000 1.231 107 P CA -0.171 63.065 63.100 0.227 0.000 0.790 107 P CB 0.454 32.340 31.700 0.309 0.000 0.951 108 Y N 2.023 122.383 120.300 0.101 0.000 2.002 108 Y HA -0.341 4.209 4.550 -0.000 0.000 0.268 108 Y C 1.807 177.858 175.900 0.251 0.000 1.177 108 Y CA 1.821 59.971 58.100 0.083 0.000 1.111 108 Y CB -1.121 37.288 38.460 -0.085 0.000 0.952 108 Y HN 0.379 nan 8.280 nan 0.000 0.491 109 Y N -0.052 120.448 120.300 0.333 0.000 2.571 109 Y HA -0.053 4.497 4.550 -0.000 0.000 0.294 109 Y C 2.502 178.712 175.900 0.517 0.000 1.141 109 Y CA 0.196 58.424 58.100 0.213 0.000 1.308 109 Y CB -0.409 37.992 38.460 -0.098 0.000 1.002 109 Y HN 0.337 nan 8.280 nan 0.000 0.551 110 G N 0.070 109.262 108.800 0.653 0.000 2.408 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 110 G C 1.677 176.790 174.900 0.355 0.000 1.150 110 G CA 0.404 45.794 45.100 0.483 0.000 0.776 110 G HN 0.297 nan 8.290 nan 0.000 0.542 111 R N -0.960 119.730 120.500 0.317 0.000 2.090 111 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 111 R C 2.345 178.807 176.300 0.271 0.000 1.110 111 R CA 1.050 57.286 56.100 0.228 0.000 0.973 111 R CB -0.299 30.090 30.300 0.147 0.000 0.869 111 R HN 0.448 nan 8.270 nan 0.000 0.440 112 W N 0.896 122.279 121.300 0.138 0.000 2.355 112 W HA -0.162 4.498 4.660 0.000 0.000 0.309 112 W C 2.048 178.737 176.519 0.284 0.000 1.206 112 W CA 0.704 58.173 57.345 0.207 0.000 1.284 112 W CB -0.733 28.919 29.460 0.320 0.000 1.145 112 W HN 0.067 nan 8.180 nan 0.000 0.502 113 L N 0.019 121.579 121.223 0.561 0.000 2.027 113 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 113 L C 2.151 179.174 176.870 0.255 0.000 1.074 113 L CA 1.853 56.931 54.840 0.396 0.000 0.745 113 L CB -1.242 41.038 42.059 0.369 0.000 0.898 113 L HN -0.014 nan 8.230 nan 0.000 0.433 114 L N -0.983 120.370 121.223 0.217 0.000 2.079 114 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 114 L C 2.269 179.230 176.870 0.152 0.000 1.081 114 L CA 1.879 56.808 54.840 0.147 0.000 0.752 114 L CB -0.950 41.186 42.059 0.128 0.000 0.896 114 L HN 0.314 nan 8.230 nan 0.000 0.433 115 T N -0.565 114.108 114.554 0.199 0.000 2.904 115 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 115 T C 1.977 176.838 174.700 0.268 0.000 1.059 115 T CA 0.981 63.217 62.100 0.227 0.000 1.137 115 T CB -0.103 68.896 68.868 0.219 0.000 0.879 115 T HN 0.431 nan 8.240 nan 0.000 0.467 116 A N 1.542 124.526 122.820 0.273 0.000 1.898 116 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 116 A C 2.627 180.195 177.584 -0.027 0.000 1.181 116 A CA 1.650 53.752 52.037 0.108 0.000 0.620 116 A CB -1.012 18.110 19.000 0.202 0.000 0.819 116 A HN 0.491 nan 8.150 nan 0.000 0.442 117 A N -0.333 122.516 122.820 0.048 0.000 1.930 117 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 117 A C 2.167 179.753 177.584 0.004 0.000 1.175 117 A CA 1.969 54.018 52.037 0.020 0.000 0.627 117 A CB -0.413 18.614 19.000 0.046 0.000 0.815 117 A HN 0.458 nan 8.150 nan 0.000 0.443 118 R N -0.268 120.253 120.500 0.035 0.000 2.073 118 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 118 R C 1.782 178.086 176.300 0.007 0.000 1.134 118 R CA 1.769 57.891 56.100 0.036 0.000 0.952 118 R CB -0.764 29.584 30.300 0.081 0.000 0.850 118 R HN 0.440 nan 8.270 nan 0.000 0.433 119 I N 0.313 120.857 120.570 -0.042 0.000 2.286 119 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 119 I C 1.646 177.727 176.117 -0.060 0.000 1.115 119 I CA 1.368 62.607 61.300 -0.102 0.000 1.392 119 I CB -0.131 37.578 38.000 -0.484 0.000 1.065 119 I HN 0.237 nan 8.210 nan 0.000 0.418 120 L N -1.037 120.142 121.223 -0.072 0.000 2.079 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 120 L C 2.448 179.339 176.870 0.035 0.000 1.081 120 L CA 1.101 55.962 54.840 0.036 0.000 0.752 120 L CB -0.841 41.210 42.059 -0.013 0.000 0.896 120 L HN 0.116 nan 8.230 nan 0.000 0.433 121 V N -0.787 119.118 119.914 -0.015 0.000 2.346 121 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 121 V C 2.081 178.140 176.094 -0.057 0.000 1.037 121 V CA 1.507 63.782 62.300 -0.042 0.000 1.029 121 V CB -0.424 31.369 31.823 -0.050 0.000 0.663 121 V HN 0.362 nan 8.190 nan 0.000 0.454 122 D N 0.483 120.861 120.400 -0.037 0.000 2.149 122 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 122 D C 1.918 178.168 176.300 -0.084 0.000 0.990 122 D CA 1.247 55.223 54.000 -0.040 0.000 0.839 122 D CB -0.114 40.686 40.800 0.000 0.000 0.948 122 D HN 0.396 nan 8.370 nan 0.000 0.460 123 K N 0.366 120.696 120.400 -0.116 0.000 2.437 123 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 123 K C 0.005 176.283 176.600 -0.536 0.000 1.024 123 K CA -0.035 56.081 56.287 -0.285 0.000 1.148 123 K CB 0.381 32.742 32.500 -0.231 0.000 0.860 123 K HN 0.093 nan 8.250 nan 0.000 0.515 124 Q N -1.178 118.434 119.800 -0.313 0.000 2.481 124 Q HA -0.219 4.121 4.340 -0.000 0.000 0.272 124 Q C 0.137 175.957 176.000 -0.300 0.000 1.157 124 Q CA 0.422 56.062 55.803 -0.272 0.000 0.935 124 Q CB -1.810 26.782 28.738 -0.243 0.000 1.338 124 Q HN 0.304 nan 8.270 nan 0.000 0.494 125 F N -0.370 119.538 119.950 -0.069 0.000 2.456 125 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 125 F C 1.420 177.180 175.800 -0.066 0.000 1.104 125 F CA 0.920 58.877 58.000 -0.071 0.000 1.435 125 F CB 0.601 39.546 39.000 -0.092 0.000 1.078 125 F HN 0.171 nan 8.300 nan 0.000 0.546 126 V N -3.058 116.901 119.914 0.074 0.000 2.971 126 V HA 0.652 4.772 4.120 -0.000 0.000 0.309 126 V C -0.172 175.905 176.094 -0.029 0.000 1.130 126 V CA -0.874 61.438 62.300 0.019 0.000 0.964 126 V CB 1.151 32.983 31.823 0.013 0.000 1.029 126 V HN 0.048 nan 8.190 nan 0.000 0.427 127 T N 1.035 115.563 114.554 -0.043 0.000 2.882 127 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 127 T C 0.882 175.518 174.700 -0.106 0.000 1.014 127 T CA 0.059 62.117 62.100 -0.070 0.000 1.049 127 T CB 1.430 70.262 68.868 -0.060 0.000 1.001 127 T HN 1.012 nan 8.240 nan 0.000 0.525 128 L N 1.543 122.674 121.223 -0.154 0.000 2.131 128 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 128 L C 2.546 179.195 176.870 -0.368 0.000 1.092 128 L CA 1.964 56.628 54.840 -0.293 0.000 0.759 128 L CB -1.445 40.415 42.059 -0.332 0.000 0.903 128 L HN 0.967 nan 8.230 nan 0.000 0.435 129 T N -0.603 113.835 114.554 -0.193 0.000 2.746 129 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 129 T C 1.684 176.361 174.700 -0.038 0.000 1.039 129 T CA 1.751 63.797 62.100 -0.089 0.000 1.142 129 T CB -0.187 68.659 68.868 -0.037 0.000 0.866 129 T HN 0.474 nan 8.240 nan 0.000 0.444 130 E N 0.449 120.622 120.200 -0.045 0.000 2.110 130 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 130 E C 2.134 178.731 176.600 -0.004 0.000 0.988 130 E CA 0.751 57.141 56.400 -0.016 0.000 0.804 130 E CB -0.218 29.471 29.700 -0.018 0.000 0.745 130 E HN 0.229 nan 8.360 nan 0.000 0.458 131 L N 0.562 121.765 121.223 -0.033 0.000 2.027 131 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 131 L C 1.962 178.887 176.870 0.092 0.000 1.074 131 L CA 1.968 56.809 54.840 0.003 0.000 0.745 131 L CB -0.558 41.480 42.059 -0.034 0.000 0.898 131 L HN 0.161 nan 8.230 nan 0.000 0.433 132 H N -0.834 118.233 119.070 -0.006 0.000 2.352 132 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 132 H C 1.739 177.063 175.328 -0.008 0.000 1.097 132 H CA 1.104 57.147 56.048 -0.008 0.000 1.311 132 H CB 0.130 29.888 29.762 -0.007 0.000 1.377 132 H HN 0.429 nan 8.280 nan 0.000 0.504 133 N N 0.735 119.510 118.700 0.125 0.000 2.188 133 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 133 N C 1.901 177.436 175.510 0.041 0.000 1.018 133 N CA 0.830 53.918 53.050 0.063 0.000 0.858 133 N CB -0.104 38.408 38.487 0.042 0.000 0.989 133 N HN 0.224 nan 8.380 nan 0.000 0.426 134 K N 1.465 121.890 120.400 0.041 0.000 2.097 134 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 134 K C 1.848 178.463 176.600 0.024 0.000 1.050 134 K CA 0.767 57.070 56.287 0.027 0.000 0.938 134 K CB -0.359 32.155 32.500 0.023 0.000 0.718 134 K HN 0.124 nan 8.250 nan 0.000 0.442 135 I N -0.076 120.513 120.570 0.033 0.000 2.226 135 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 135 I C 1.982 178.099 176.117 -0.001 0.000 1.100 135 I CA 0.857 62.165 61.300 0.013 0.000 1.374 135 I CB -0.189 37.821 38.000 0.017 0.000 1.057 135 I HN -0.061 nan 8.210 nan 0.000 0.413 136 V N 0.715 120.632 119.914 0.005 0.000 2.295 136 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 136 V C 2.522 178.615 176.094 -0.001 0.000 1.049 136 V CA 2.152 64.450 62.300 -0.004 0.000 1.024 136 V CB -0.688 31.136 31.823 0.001 0.000 0.648 136 V HN 0.507 nan 8.190 nan 0.000 0.447 137 E N -0.414 119.790 120.200 0.007 0.000 2.058 137 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 137 E C 2.330 178.933 176.600 0.006 0.000 0.997 137 E CA 1.540 57.945 56.400 0.007 0.000 0.801 137 E CB -0.089 29.618 29.700 0.011 0.000 0.746 137 E HN 0.365 nan 8.360 nan 0.000 0.450 138 M N 0.443 120.046 119.600 0.005 0.000 2.080 138 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 138 M C 2.302 178.600 176.300 -0.004 0.000 1.068 138 M CA 1.575 56.878 55.300 0.004 0.000 1.109 138 M CB -0.970 31.629 32.600 -0.001 0.000 1.342 138 M HN 0.107 nan 8.290 nan 0.000 0.405 139 R N -0.165 120.327 120.500 -0.013 0.000 2.081 139 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 139 R C 2.102 178.396 176.300 -0.010 0.000 1.131 139 R CA 1.331 57.420 56.100 -0.018 0.000 0.960 139 R CB -0.289 29.996 30.300 -0.025 0.000 0.856 139 R HN 0.536 nan 8.270 nan 0.000 0.436 140 E N 0.128 120.324 120.200 -0.006 0.000 2.110 140 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 140 E C 2.100 178.701 176.600 0.002 0.000 0.988 140 E CA 0.738 57.136 56.400 -0.002 0.000 0.804 140 E CB -0.039 29.660 29.700 -0.001 0.000 0.745 140 E HN 0.222 nan 8.360 nan 0.000 0.458 141 R N 0.639 121.142 120.500 0.006 0.000 2.083 141 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 141 R C 2.330 178.638 176.300 0.013 0.000 1.137 141 R CA 1.313 57.420 56.100 0.012 0.000 0.951 141 R CB -0.204 30.107 30.300 0.018 0.000 0.851 141 R HN 0.041 nan 8.270 nan 0.000 0.434 142 V N 0.753 120.674 119.914 0.011 0.000 2.295 142 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 142 V C 2.419 178.518 176.094 0.007 0.000 1.049 142 V CA 1.981 64.288 62.300 0.012 0.000 1.024 142 V CB -0.719 31.105 31.823 0.002 0.000 0.648 142 V HN 0.525 nan 8.190 nan 0.000 0.447 143 A N 0.536 123.357 122.820 0.001 0.000 2.019 143 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 143 A C 2.472 180.058 177.584 0.003 0.000 1.164 143 A CA 2.058 54.095 52.037 -0.000 0.000 0.644 143 A CB -0.610 18.388 19.000 -0.004 0.000 0.805 143 A HN 0.698 nan 8.150 nan 0.000 0.449 144 S N -2.047 113.656 115.700 0.005 0.000 2.489 144 S HA 0.329 4.799 4.470 -0.000 0.000 0.228 144 S C 1.498 176.102 174.600 0.007 0.000 0.995 144 S CA 1.231 59.434 58.200 0.005 0.000 0.934 144 S CB -0.267 62.936 63.200 0.006 0.000 0.771 144 S HN 1.912 nan 8.310 nan 0.000 0.522 145 G N 1.588 110.394 108.800 0.010 0.000 2.159 145 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.227 145 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.227 145 G C 0.621 175.530 174.900 0.014 0.000 0.986 145 G CA 0.278 45.385 45.100 0.012 0.000 0.651 145 G HN 0.755 nan 8.290 nan 0.000 0.523 146 Q N 0.229 120.038 119.800 0.015 0.000 2.444 146 Q HA 0.467 4.807 4.340 -0.000 0.000 0.206 146 Q C 1.243 177.256 176.000 0.021 0.000 0.948 146 Q CA 0.791 56.603 55.803 0.015 0.000 0.946 146 Q CB 0.344 29.090 28.738 0.013 0.000 1.027 146 Q HN 2.048 nan 8.270 nan 0.000 0.513 147 G N 0.969 109.785 108.800 0.027 0.000 2.746 147 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.685 147 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.685 147 G C -1.371 173.560 174.900 0.051 0.000 1.350 147 G CA -0.345 44.778 45.100 0.037 0.000 0.837 147 G HN 0.335 nan 8.290 nan 0.000 0.564 148 L N 1.831 123.100 121.223 0.077 0.000 2.514 148 L HA 0.649 4.989 4.340 -0.000 0.000 0.257 148 L C 1.199 178.149 176.870 0.135 0.000 1.101 148 L CA 1.705 56.616 54.840 0.117 0.000 0.911 148 L CB 0.730 42.880 42.059 0.151 0.000 1.162 148 L HN 2.821 nan 8.230 nan 0.000 0.477 149 G N 3.052 111.888 108.800 0.061 0.000 2.627 149 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.312 149 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.312 149 G C 0.661 175.515 174.900 -0.077 0.000 1.299 149 G CA 0.745 45.836 45.100 -0.014 0.000 0.989 149 G HN 0.906 nan 8.290 nan 0.000 0.547 150 E N -0.047 120.009 120.200 -0.240 0.000 2.502 150 E HA 0.109 4.459 4.350 -0.000 0.000 0.194 150 E C 1.764 178.221 176.600 -0.240 0.000 1.062 150 E CA 1.105 57.353 56.400 -0.253 0.000 0.867 150 E CB -0.081 29.436 29.700 -0.305 0.000 0.888 150 E HN 0.675 nan 8.360 nan 0.000 0.510 151 Y N 0.836 121.159 120.300 0.039 0.000 2.365 151 Y HA 0.245 4.795 4.550 -0.000 0.000 0.293 151 Y C 0.732 176.651 175.900 0.032 0.000 1.119 151 Y CA 0.146 58.273 58.100 0.045 0.000 1.203 151 Y CB 0.440 38.929 38.460 0.047 0.000 1.026 151 Y HN 0.084 nan 8.280 nan 0.000 0.549 152 L N 1.512 122.830 121.223 0.158 0.000 2.562 152 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 152 L C -3.035 173.870 176.870 0.058 0.000 0.949 152 L CA -2.171 52.727 54.840 0.097 0.000 0.879 152 L CB 1.729 43.846 42.059 0.095 0.000 1.278 152 L HN -0.290 nan 8.230 nan 0.000 0.404 153 P HA 0.352 nan 4.420 nan 0.000 0.274 153 P C -2.689 174.626 177.300 0.024 0.000 1.237 153 P CA -0.965 62.150 63.100 0.024 0.000 0.793 153 P CB -0.048 31.662 31.700 0.018 0.000 0.977 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.110 63.100 0.017 0.000 0.800 154 P CB 0.000 31.708 31.700 0.013 0.000 0.726