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 3mlf_1_E DATA FIRST_RESID 0 DATA SEQUENCE AXKTLKELRT DYGLTQKELG DLFKVSSRTI QNXEKDSTNI KDSLLSKYXS DATA SEQUENCE AFNVKYDDIF LGNEYENFVF TNDKKKSIIL AFKEKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.647 177.584 0.105 0.000 1.274 0 A CA 0.000 52.079 52.037 0.070 0.000 0.836 0 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 T N -1.562 113.036 114.554 0.072 0.000 2.902 3 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 3 T C 1.595 176.265 174.700 -0.049 0.000 0.992 3 T CA -0.891 61.228 62.100 0.031 0.000 1.015 3 T CB 0.636 69.543 68.868 0.064 0.000 1.044 3 T HN 0.532 nan 8.240 nan 0.000 0.520 4 L N 0.362 121.519 121.223 -0.109 0.000 2.043 4 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 4 L C 2.950 179.807 176.870 -0.021 0.000 1.075 4 L CA 1.766 56.489 54.840 -0.194 0.000 0.752 4 L CB -0.593 41.279 42.059 -0.311 0.000 0.891 4 L HN 0.826 nan 8.230 nan 0.000 0.432 5 K N 0.405 120.809 120.400 0.006 0.000 2.097 5 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 5 K C 2.092 178.700 176.600 0.013 0.000 1.050 5 K CA 1.458 57.765 56.287 0.033 0.000 0.938 5 K CB 0.019 32.538 32.500 0.032 0.000 0.718 5 K HN 0.286 nan 8.250 nan 0.000 0.442 6 E N 0.674 120.872 120.200 -0.003 0.000 2.110 6 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 6 E C 2.000 178.576 176.600 -0.039 0.000 0.988 6 E CA 0.898 57.292 56.400 -0.011 0.000 0.804 6 E CB -0.034 29.670 29.700 0.007 0.000 0.745 6 E HN 0.329 nan 8.360 nan 0.000 0.458 7 L N 0.495 121.653 121.223 -0.109 0.000 2.017 7 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 7 L C 3.003 179.727 176.870 -0.244 0.000 1.073 7 L CA 1.537 56.191 54.840 -0.310 0.000 0.745 7 L CB -0.427 41.246 42.059 -0.643 0.000 0.894 7 L HN 0.170 nan 8.230 nan 0.000 0.432 8 R N -0.036 120.418 120.500 -0.078 0.000 2.081 8 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 8 R C 2.382 178.754 176.300 0.121 0.000 1.131 8 R CA 2.124 58.283 56.100 0.098 0.000 0.960 8 R CB -0.324 30.050 30.300 0.123 0.000 0.856 8 R HN 0.489 nan 8.270 nan 0.000 0.436 9 T N -1.476 113.114 114.554 0.059 0.000 2.812 9 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 9 T C 1.382 176.096 174.700 0.025 0.000 1.042 9 T CA 1.264 63.389 62.100 0.040 0.000 1.140 9 T CB -0.400 68.475 68.868 0.013 0.000 0.870 9 T HN 0.160 nan 8.240 nan 0.000 0.445 10 D N 0.946 121.345 120.400 -0.002 0.000 2.203 10 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 10 D C 0.946 177.117 176.300 -0.216 0.000 0.997 10 D CA 1.303 55.230 54.000 -0.121 0.000 0.863 10 D CB -0.368 40.340 40.800 -0.154 0.000 0.928 10 D HN 0.631 nan 8.370 nan 0.000 0.458 11 Y N -1.181 119.170 120.300 0.085 0.000 2.555 11 Y HA 0.345 4.894 4.550 -0.001 0.000 0.259 11 Y C 1.573 177.518 175.900 0.075 0.000 1.179 11 Y CA 0.041 58.213 58.100 0.120 0.000 1.230 11 Y CB 0.801 39.410 38.460 0.248 0.000 1.146 11 Y HN -0.026 nan 8.280 nan 0.000 0.526 12 G N 1.105 109.985 108.800 0.134 0.000 2.198 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 12 G C -0.330 174.615 174.900 0.074 0.000 1.042 12 G CA -0.068 45.077 45.100 0.075 0.000 0.791 12 G HN 0.272 nan 8.290 nan 0.000 0.502 13 L N 1.059 122.337 121.223 0.092 0.000 2.322 13 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 13 L C 1.365 178.252 176.870 0.029 0.000 1.036 13 L CA -0.338 54.532 54.840 0.051 0.000 0.807 13 L CB 1.606 43.696 42.059 0.052 0.000 1.226 13 L HN 0.360 nan 8.230 nan 0.000 0.433 14 T N -1.551 113.007 114.554 0.006 0.000 2.849 14 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 14 T C 0.775 175.472 174.700 -0.006 0.000 1.004 14 T CA -0.612 61.490 62.100 0.003 0.000 1.021 14 T CB 0.946 69.813 68.868 -0.002 0.000 1.013 14 T HN 0.647 nan 8.240 nan 0.000 0.527 15 Q N 0.142 119.944 119.800 0.004 0.000 2.124 15 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 15 Q C 2.108 178.099 176.000 -0.015 0.000 0.977 15 Q CA 1.367 57.172 55.803 0.004 0.000 0.850 15 Q CB -0.275 28.477 28.738 0.023 0.000 0.901 15 Q HN 0.660 nan 8.270 nan 0.000 0.429 16 K N 1.685 122.077 120.400 -0.013 0.000 2.032 16 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 16 K C 1.609 178.183 176.600 -0.044 0.000 1.048 16 K CA 1.759 58.034 56.287 -0.020 0.000 0.927 16 K CB -0.048 32.445 32.500 -0.011 0.000 0.712 16 K HN 0.227 nan 8.250 nan 0.000 0.441 17 E N -0.309 119.859 120.200 -0.053 0.000 2.110 17 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 17 E C 1.872 178.380 176.600 -0.153 0.000 0.988 17 E CA 1.116 57.468 56.400 -0.080 0.000 0.804 17 E CB -0.159 29.503 29.700 -0.063 0.000 0.745 17 E HN 0.163 nan 8.360 nan 0.000 0.458 18 L N 0.653 121.761 121.223 -0.192 0.000 2.072 18 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 18 L C 2.154 178.808 176.870 -0.361 0.000 1.079 18 L CA 1.947 56.545 54.840 -0.403 0.000 0.752 18 L CB -0.930 40.907 42.059 -0.369 0.000 0.906 18 L HN 0.102 nan 8.230 nan 0.000 0.436 19 G N -0.637 108.076 108.800 -0.146 0.000 2.599 19 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 19 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 19 G C 1.289 176.168 174.900 -0.034 0.000 1.193 19 G CA 1.138 46.212 45.100 -0.044 0.000 0.778 19 G HN 0.427 nan 8.290 nan 0.000 0.589 20 D N -0.065 120.302 120.400 -0.055 0.000 2.144 20 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 20 D C 2.387 178.666 176.300 -0.036 0.000 0.984 20 D CA 0.558 54.537 54.000 -0.035 0.000 0.834 20 D CB -0.384 40.393 40.800 -0.039 0.000 0.955 20 D HN 0.229 nan 8.370 nan 0.000 0.465 21 L N -0.178 120.979 121.223 -0.111 0.000 2.017 21 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 21 L C 1.578 178.529 176.870 0.135 0.000 1.073 21 L CA 1.542 56.326 54.840 -0.094 0.000 0.745 21 L CB -0.408 41.460 42.059 -0.319 0.000 0.894 21 L HN -0.070 nan 8.230 nan 0.000 0.432 22 F N 0.350 120.244 119.950 -0.092 0.000 2.797 22 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 22 F C 1.101 176.874 175.800 -0.044 0.000 1.130 22 F CA -0.500 57.449 58.000 -0.086 0.000 1.387 22 F CB -0.928 38.003 39.000 -0.115 0.000 1.107 22 F HN 0.097 nan 8.300 nan 0.000 0.577 23 K N 0.301 120.786 120.400 0.141 0.000 3.096 23 K HA -0.138 4.182 4.320 -0.000 0.000 0.266 23 K C -0.298 176.349 176.600 0.078 0.000 1.043 23 K CA 0.674 57.008 56.287 0.078 0.000 0.758 23 K CB -2.176 30.357 32.500 0.056 0.000 1.260 23 K HN 0.237 nan 8.250 nan 0.000 0.481 24 V N -3.268 116.703 119.914 0.094 0.000 3.155 24 V HA 0.687 4.807 4.120 -0.000 0.000 0.313 24 V C 0.592 176.722 176.094 0.059 0.000 1.162 24 V CA -0.579 61.770 62.300 0.080 0.000 1.048 24 V CB 1.943 33.834 31.823 0.113 0.000 1.092 24 V HN 0.265 nan 8.190 nan 0.000 0.447 25 S N 0.375 116.106 115.700 0.051 0.000 2.603 25 S HA 0.221 4.691 4.470 -0.000 0.000 0.268 25 S C 1.416 176.041 174.600 0.041 0.000 1.317 25 S CA 0.246 58.468 58.200 0.038 0.000 1.012 25 S CB 1.070 64.290 63.200 0.033 0.000 0.926 25 S HN 2.029 nan 8.310 nan 0.000 0.539 26 S N 0.945 116.662 115.700 0.028 0.000 2.442 26 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 26 S C 1.790 176.412 174.600 0.037 0.000 1.007 26 S CA 0.855 59.071 58.200 0.027 0.000 0.965 26 S CB -0.570 62.639 63.200 0.015 0.000 0.773 26 S HN 0.812 nan 8.310 nan 0.000 0.504 27 R N 0.647 121.168 120.500 0.036 0.000 2.093 27 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 27 R C 1.902 178.231 176.300 0.047 0.000 1.101 27 R CA 1.612 57.733 56.100 0.036 0.000 0.979 27 R CB -0.957 29.360 30.300 0.029 0.000 0.877 27 R HN 0.461 nan 8.270 nan 0.000 0.441 28 T N 1.920 116.508 114.554 0.057 0.000 2.788 28 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 28 T C 1.823 176.581 174.700 0.097 0.000 1.044 28 T CA 1.084 63.227 62.100 0.072 0.000 1.139 28 T CB -0.024 68.892 68.868 0.080 0.000 0.867 28 T HN 0.127 nan 8.240 nan 0.000 0.454 29 I N 1.374 122.006 120.570 0.103 0.000 2.202 29 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 29 I C 2.611 178.792 176.117 0.107 0.000 1.091 29 I CA 1.476 62.856 61.300 0.134 0.000 1.368 29 I CB -1.224 36.841 38.000 0.108 0.000 1.058 29 I HN 0.292 nan 8.210 nan 0.000 0.410 30 Q N 1.610 121.453 119.800 0.072 0.000 2.119 30 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 30 Q C 0.865 176.894 176.000 0.048 0.000 0.972 30 Q CA 1.016 56.852 55.803 0.054 0.000 0.847 30 Q CB -0.340 28.421 28.738 0.038 0.000 0.903 30 Q HN 0.554 nan 8.270 nan 0.000 0.433 34 K N 1.024 121.440 120.400 0.028 0.000 1.984 34 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 34 K C 0.003 176.616 176.600 0.021 0.000 1.046 34 K CA 1.773 58.069 56.287 0.015 0.000 0.934 34 K CB 0.246 32.748 32.500 0.003 0.000 0.717 34 K HN -0.079 nan 8.250 nan 0.000 0.438 35 D N -0.522 119.888 120.400 0.017 0.000 2.575 35 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 35 D C -0.794 175.501 176.300 -0.008 0.000 1.279 35 D CA -0.391 53.618 54.000 0.015 0.000 0.925 35 D CB 1.849 42.659 40.800 0.017 0.000 1.261 35 D HN 0.168 nan 8.370 nan 0.000 0.567 36 S N 1.104 116.776 115.700 -0.046 0.000 2.593 36 S HA 0.047 4.517 4.470 -0.000 0.000 0.236 36 S C 1.400 175.936 174.600 -0.106 0.000 0.991 36 S CA -0.240 57.908 58.200 -0.085 0.000 0.963 36 S CB 0.152 63.265 63.200 -0.145 0.000 0.865 36 S HN 0.353 nan 8.310 nan 0.000 0.488 37 T N 3.390 117.894 114.554 -0.084 0.000 2.721 37 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 37 T C 0.917 175.588 174.700 -0.047 0.000 1.038 37 T CA 2.123 64.179 62.100 -0.074 0.000 1.145 37 T CB -0.554 68.296 68.868 -0.031 0.000 0.858 37 T HN 0.697 nan 8.240 nan 0.000 0.459 38 N N 0.066 118.749 118.700 -0.028 0.000 2.238 38 N HA 0.344 5.084 4.740 -0.000 0.000 0.222 38 N C -0.022 175.484 175.510 -0.007 0.000 1.133 38 N CA -0.214 52.829 53.050 -0.012 0.000 0.854 38 N CB 0.308 38.795 38.487 -0.001 0.000 1.041 38 N HN 0.419 nan 8.380 nan 0.000 0.510 39 I N 1.411 121.970 120.570 -0.018 0.000 2.815 39 I HA -0.086 4.083 4.170 -0.000 0.000 0.291 39 I C -0.018 176.105 176.117 0.010 0.000 1.209 39 I CA 0.078 61.376 61.300 -0.002 0.000 1.431 39 I CB 0.489 38.474 38.000 -0.026 0.000 1.351 39 I HN 0.045 nan 8.210 nan 0.000 0.585 40 K N 5.509 125.922 120.400 0.023 0.000 2.270 40 K HA 0.031 4.351 4.320 -0.000 0.000 0.276 40 K C 0.428 177.042 176.600 0.023 0.000 1.023 40 K CA -0.159 56.140 56.287 0.020 0.000 0.955 40 K CB 0.921 33.434 32.500 0.022 0.000 0.975 40 K HN 0.614 nan 8.250 nan 0.000 0.471 41 D N 1.046 121.455 120.400 0.015 0.000 2.178 41 D HA -0.164 4.475 4.640 -0.000 0.000 0.201 41 D C 1.571 177.872 176.300 0.002 0.000 0.980 41 D CA 1.755 55.764 54.000 0.015 0.000 0.842 41 D CB 0.265 41.064 40.800 -0.001 0.000 0.948 41 D HN 0.548 nan 8.370 nan 0.000 0.472 42 S N -0.345 115.351 115.700 -0.007 0.000 2.400 42 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 42 S C 2.105 176.676 174.600 -0.049 0.000 1.025 42 S CA 0.608 58.792 58.200 -0.026 0.000 0.993 42 S CB -0.519 62.669 63.200 -0.019 0.000 0.808 42 S HN 0.368 nan 8.310 nan 0.000 0.478 43 L N -0.020 121.197 121.223 -0.010 0.000 2.127 43 L HA 0.175 4.515 4.340 -0.000 0.000 0.203 43 L C 2.466 179.365 176.870 0.048 0.000 1.080 43 L CA 0.923 55.763 54.840 0.000 0.000 0.768 43 L CB -0.347 41.781 42.059 0.116 0.000 0.924 43 L HN 0.367 nan 8.230 nan 0.000 0.444 44 L N -0.535 120.737 121.223 0.081 0.000 2.079 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 44 L C 2.463 179.384 176.870 0.086 0.000 1.081 44 L CA 1.787 56.694 54.840 0.113 0.000 0.752 44 L CB -0.467 41.635 42.059 0.072 0.000 0.896 44 L HN 0.093 nan 8.230 nan 0.000 0.433 45 S N -0.451 115.253 115.700 0.006 0.000 2.382 45 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 45 S C 1.873 176.412 174.600 -0.102 0.000 1.027 45 S CA 1.545 59.730 58.200 -0.025 0.000 0.991 45 S CB -0.235 62.936 63.200 -0.048 0.000 0.823 45 S HN 0.497 nan 8.310 nan 0.000 0.469 46 K N -0.190 120.041 120.400 -0.281 0.000 2.057 46 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 46 K C 0.589 176.856 176.600 -0.556 0.000 1.049 46 K CA 0.880 56.786 56.287 -0.636 0.000 0.931 46 K CB -0.256 31.453 32.500 -1.318 0.000 0.714 46 K HN 0.328 nan 8.250 nan 0.000 0.440 50 A N 0.667 123.407 122.820 -0.134 0.000 1.917 50 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 50 A C 1.287 178.548 177.584 -0.538 0.000 1.182 50 A CA 1.983 53.803 52.037 -0.360 0.000 0.633 50 A CB -0.739 18.007 19.000 -0.422 0.000 0.819 50 A HN 0.596 nan 8.150 nan 0.000 0.448 51 F N -0.899 119.048 119.950 -0.005 0.000 2.664 51 F HA 0.214 4.741 4.527 -0.000 0.000 0.303 51 F C 0.365 176.162 175.800 -0.005 0.000 1.092 51 F CA -0.044 57.917 58.000 -0.065 0.000 1.305 51 F CB -0.676 38.342 39.000 0.029 0.000 1.054 51 F HN 0.298 nan 8.300 nan 0.000 0.565 52 N N 0.181 118.956 118.700 0.126 0.000 2.714 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.253 52 N C -0.959 174.634 175.510 0.138 0.000 1.024 52 N CA 0.504 53.615 53.050 0.102 0.000 0.726 52 N CB -1.493 37.037 38.487 0.072 0.000 0.908 52 N HN 0.186 nan 8.380 nan 0.000 0.542 53 V N -3.451 116.559 119.914 0.160 0.000 2.735 53 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 53 V C 0.420 176.582 176.094 0.114 0.000 1.061 53 V CA -1.221 61.161 62.300 0.137 0.000 0.913 53 V CB 2.180 34.090 31.823 0.146 0.000 1.005 53 V HN 0.108 nan 8.190 nan 0.000 0.428 54 K N 1.457 121.916 120.400 0.097 0.000 2.180 54 K HA 0.241 4.561 4.320 -0.000 0.000 0.251 54 K C 0.554 177.227 176.600 0.121 0.000 1.014 54 K CA -0.022 56.329 56.287 0.106 0.000 0.913 54 K CB 0.663 33.219 32.500 0.094 0.000 1.008 54 K HN 0.842 nan 8.250 nan 0.000 0.490 55 Y N 1.835 122.142 120.300 0.012 0.000 2.128 55 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 55 Y C 1.361 177.252 175.900 -0.016 0.000 1.154 55 Y CA 2.004 60.099 58.100 -0.009 0.000 1.149 55 Y CB 0.005 38.454 38.460 -0.019 0.000 0.976 55 Y HN 0.677 nan 8.280 nan 0.000 0.505 56 D N 0.100 120.585 120.400 0.143 0.000 2.311 56 D HA -0.153 4.486 4.640 -0.000 0.000 0.212 56 D C 1.304 177.592 176.300 -0.019 0.000 0.972 56 D CA 1.422 55.452 54.000 0.050 0.000 0.887 56 D CB -0.284 40.582 40.800 0.111 0.000 0.915 56 D HN 0.502 nan 8.370 nan 0.000 0.497 57 D N -0.533 119.861 120.400 -0.011 0.000 2.348 57 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 57 D C 0.604 176.880 176.300 -0.041 0.000 0.998 57 D CA 0.095 54.100 54.000 0.008 0.000 0.873 57 D CB 0.745 41.572 40.800 0.045 0.000 0.925 57 D HN 0.268 nan 8.370 nan 0.000 0.524 58 I N 1.097 121.577 120.570 -0.151 0.000 2.336 58 I HA 0.160 4.329 4.170 -0.000 0.000 0.292 58 I C -0.129 175.801 176.117 -0.312 0.000 0.991 58 I CA -1.065 60.109 61.300 -0.209 0.000 1.227 58 I CB 1.239 39.081 38.000 -0.264 0.000 1.366 58 I HN -0.221 nan 8.210 nan 0.000 0.466 59 F N 8.017 127.690 119.950 -0.462 0.000 2.443 59 F HA 0.478 5.005 4.527 -0.000 0.000 0.353 59 F C -1.142 174.387 175.800 -0.452 0.000 1.101 59 F CA -0.146 57.477 58.000 -0.630 0.000 1.226 59 F CB 0.537 38.814 39.000 -1.204 0.000 1.140 59 F HN 0.180 nan 8.300 nan 0.000 0.557 60 L N 5.388 125.689 121.223 -1.536 0.000 2.408 60 L HA 0.893 5.232 4.340 -0.000 0.000 0.268 60 L C 0.012 176.110 176.870 -1.286 0.000 0.986 60 L CA -0.452 53.715 54.840 -1.122 0.000 0.820 60 L CB 1.176 42.854 42.059 -0.634 0.000 1.303 60 L HN 0.947 nan 8.230 nan 0.000 0.411 61 G N 2.213 110.583 108.800 -0.716 0.000 2.356 61 G HA2 0.164 4.124 3.960 -0.000 0.000 0.288 61 G HA3 0.164 4.124 3.960 -0.000 0.000 0.288 61 G C -1.390 173.511 174.900 0.001 0.000 1.302 61 G CA -0.559 44.353 45.100 -0.313 0.000 0.887 61 G HN 0.822 nan 8.290 nan 0.000 0.521 62 N N -0.235 118.535 118.700 0.117 0.000 2.413 62 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 62 N C 1.413 177.018 175.510 0.159 0.000 1.238 62 N CA 0.314 53.444 53.050 0.132 0.000 0.972 62 N CB 0.666 39.247 38.487 0.156 0.000 1.210 62 N HN 0.774 nan 8.380 nan 0.000 0.547 63 E N -0.059 120.145 120.200 0.007 0.000 2.118 63 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 63 E C 1.004 177.544 176.600 -0.099 0.000 0.992 63 E CA 1.531 57.873 56.400 -0.098 0.000 0.804 63 E CB -0.801 28.751 29.700 -0.246 0.000 0.741 63 E HN 0.734 nan 8.360 nan 0.000 0.458 64 Y N 1.809 122.179 120.300 0.116 0.000 2.114 64 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 64 Y C 2.567 178.582 175.900 0.190 0.000 1.143 64 Y CA 1.733 59.904 58.100 0.118 0.000 1.135 64 Y CB -0.531 37.968 38.460 0.065 0.000 0.980 64 Y HN 0.094 nan 8.280 nan 0.000 0.499 65 E N -0.055 120.362 120.200 0.362 0.000 2.110 65 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 65 E C 1.941 178.682 176.600 0.235 0.000 0.988 65 E CA 1.159 57.776 56.400 0.363 0.000 0.804 65 E CB -0.320 29.652 29.700 0.455 0.000 0.745 65 E HN 0.492 nan 8.360 nan 0.000 0.458 66 N N -0.011 118.807 118.700 0.197 0.000 2.094 66 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 66 N C 1.593 177.063 175.510 -0.065 0.000 1.023 66 N CA 1.113 54.049 53.050 -0.190 0.000 0.857 66 N CB -0.134 38.386 38.487 0.055 0.000 1.013 66 N HN 0.104 nan 8.380 nan 0.000 0.426 67 F N -0.053 119.869 119.950 -0.047 0.000 2.259 67 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 67 F C 1.824 177.608 175.800 -0.026 0.000 1.088 67 F CA 0.661 58.641 58.000 -0.033 0.000 1.358 67 F CB 0.011 39.010 39.000 -0.002 0.000 1.040 67 F HN -0.099 nan 8.300 nan 0.000 0.505 68 V N -0.035 119.985 119.914 0.177 0.000 2.591 68 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 68 V C 2.018 178.088 176.094 -0.041 0.000 1.053 68 V CA 1.674 64.038 62.300 0.106 0.000 1.068 68 V CB -0.699 31.232 31.823 0.181 0.000 0.689 68 V HN 0.486 nan 8.190 nan 0.000 0.462 69 F N 1.378 121.181 119.950 -0.245 0.000 2.128 69 F HA -0.150 4.377 4.527 -0.000 0.000 0.295 69 F C 2.389 177.999 175.800 -0.317 0.000 1.100 69 F CA 2.237 60.045 58.000 -0.321 0.000 1.260 69 F CB -0.716 37.860 39.000 -0.707 0.000 1.009 69 F HN 0.078 nan 8.300 nan 0.000 0.476 70 T N 0.876 115.161 114.554 -0.448 0.000 2.720 70 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 70 T C 1.982 176.379 174.700 -0.504 0.000 1.037 70 T CA 1.682 63.475 62.100 -0.512 0.000 1.144 70 T CB -0.657 67.993 68.868 -0.363 0.000 0.864 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 N N 0.604 119.006 118.700 -0.496 0.000 2.166 71 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 71 N C 1.280 176.622 175.510 -0.281 0.000 1.019 71 N CA 1.240 54.048 53.050 -0.403 0.000 0.856 71 N CB -0.057 38.204 38.487 -0.376 0.000 0.993 71 N HN 0.305 nan 8.380 nan 0.000 0.426 72 D N 0.838 121.071 120.400 -0.277 0.000 2.144 72 D HA -0.111 4.528 4.640 -0.000 0.000 0.199 72 D C 1.827 177.970 176.300 -0.261 0.000 0.984 72 D CA 0.958 54.824 54.000 -0.224 0.000 0.834 72 D CB -0.035 40.653 40.800 -0.188 0.000 0.955 72 D HN 0.318 nan 8.370 nan 0.000 0.465 73 K N 0.721 120.883 120.400 -0.398 0.000 2.002 73 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 73 K C 2.095 178.552 176.600 -0.238 0.000 1.048 73 K CA 0.988 57.064 56.287 -0.352 0.000 0.930 73 K CB -0.018 32.200 32.500 -0.471 0.000 0.714 73 K HN -0.016 nan 8.250 nan 0.000 0.438 74 K N 1.496 121.746 120.400 -0.249 0.000 2.001 74 K HA -0.218 4.101 4.320 -0.000 0.000 0.214 74 K C 1.914 178.433 176.600 -0.134 0.000 1.050 74 K CA 1.796 57.971 56.287 -0.186 0.000 0.934 74 K CB 0.007 32.388 32.500 -0.200 0.000 0.718 74 K HN -0.001 nan 8.250 nan 0.000 0.443 75 K N 0.146 120.468 120.400 -0.129 0.000 2.113 75 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 75 K C 2.305 178.868 176.600 -0.061 0.000 1.047 75 K CA 1.701 57.939 56.287 -0.082 0.000 0.928 75 K CB -0.148 32.307 32.500 -0.075 0.000 0.716 75 K HN 0.110 nan 8.250 nan 0.000 0.446 76 S N 0.738 116.390 115.700 -0.079 0.000 2.383 76 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 76 S C 1.841 176.421 174.600 -0.034 0.000 1.026 76 S CA 0.719 58.886 58.200 -0.056 0.000 0.981 76 S CB -0.085 63.071 63.200 -0.073 0.000 0.818 76 S HN 0.117 nan 8.310 nan 0.000 0.472 77 I N 1.787 122.326 120.570 -0.051 0.000 2.226 77 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 77 I C 1.917 178.047 176.117 0.023 0.000 1.100 77 I CA 0.962 62.245 61.300 -0.028 0.000 1.374 77 I CB -0.619 37.337 38.000 -0.073 0.000 1.057 77 I HN 0.290 nan 8.210 nan 0.000 0.413 78 I N -0.184 120.390 120.570 0.007 0.000 2.233 78 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 78 I C 2.359 178.531 176.117 0.091 0.000 1.093 78 I CA 1.169 62.500 61.300 0.052 0.000 1.380 78 I CB -0.312 37.694 38.000 0.012 0.000 1.067 78 I HN 0.234 nan 8.210 nan 0.000 0.413 79 L N -0.075 121.173 121.223 0.041 0.000 2.179 79 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 79 L C 2.483 179.372 176.870 0.031 0.000 1.096 79 L CA 1.663 56.520 54.840 0.029 0.000 0.779 79 L CB -0.916 41.146 42.059 0.005 0.000 0.922 79 L HN 0.020 nan 8.230 nan 0.000 0.443 80 A N 0.050 122.896 122.820 0.044 0.000 1.877 80 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 80 A C 2.259 179.884 177.584 0.069 0.000 1.186 80 A CA 1.785 53.848 52.037 0.043 0.000 0.620 80 A CB -1.161 17.865 19.000 0.043 0.000 0.822 80 A HN 0.587 nan 8.150 nan 0.000 0.443 81 F N 0.493 120.427 119.950 -0.027 0.000 2.113 81 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 81 F C 2.062 177.849 175.800 -0.021 0.000 1.103 81 F CA 2.057 60.043 58.000 -0.024 0.000 1.248 81 F CB -0.117 38.867 39.000 -0.027 0.000 0.999 81 F HN 0.070 nan 8.300 nan 0.000 0.475 82 K N 0.214 120.605 120.400 -0.015 0.000 2.442 82 K HA -0.174 4.146 4.320 -0.000 0.000 0.199 82 K C 0.952 177.460 176.600 -0.153 0.000 1.044 82 K CA 0.961 57.173 56.287 -0.124 0.000 0.941 82 K CB -0.208 32.297 32.500 0.009 0.000 0.759 82 K HN 0.379 nan 8.250 nan 0.000 0.472 83 E N 0.306 120.431 120.200 -0.124 0.000 2.336 83 E HA 0.022 4.372 4.350 -0.000 0.000 0.214 83 E C 0.074 176.606 176.600 -0.113 0.000 1.144 83 E CA 0.050 56.395 56.400 -0.092 0.000 1.294 83 E CB 0.287 29.960 29.700 -0.046 0.000 1.263 83 E HN 0.154 nan 8.360 nan 0.000 0.439 84 K N -0.781 119.511 120.400 -0.180 0.000 2.726 84 K HA 0.071 4.391 4.320 -0.000 0.000 0.189 84 K C 0.518 177.003 176.600 -0.192 0.000 1.691 84 K CA -0.193 55.994 56.287 -0.167 0.000 1.250 84 K CB 0.587 32.978 32.500 -0.181 0.000 1.705 84 K HN -0.011 nan 8.250 nan 0.000 0.606 85 Q N 0.000 119.632 119.800 -0.279 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.667 55.803 -0.227 0.000 1.022 85 Q CB 0.000 28.553 28.738 -0.307 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481