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 3fik_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N -0.007 120.562 120.570 -0.002 0.000 2.556 2 I HA 0.148 4.318 4.170 -0.000 0.000 0.251 2 I C 0.293 176.410 176.117 0.000 0.000 1.105 2 I CA 1.053 62.353 61.300 -0.000 0.000 1.436 2 I CB -0.402 37.599 38.000 0.000 0.000 1.139 2 I HN 0.415 nan 8.210 nan 0.000 0.438 3 R N 1.505 122.005 120.500 -0.001 0.000 2.338 3 R HA 0.367 4.707 4.340 -0.000 0.000 0.317 3 R C -0.252 176.045 176.300 -0.005 0.000 0.968 3 R CA -0.202 55.898 56.100 -0.001 0.000 0.849 3 R CB 1.162 31.462 30.300 0.000 0.000 1.128 3 R HN 0.174 nan 8.270 nan 0.000 0.448 4 E N 1.878 122.076 120.200 -0.005 0.000 2.254 4 E HA 0.048 4.397 4.350 -0.000 0.000 0.261 4 E C 0.438 177.031 176.600 -0.011 0.000 1.051 4 E CA -0.623 55.773 56.400 -0.007 0.000 0.902 4 E CB 1.019 30.716 29.700 -0.004 0.000 1.168 4 E HN 0.580 nan 8.360 nan 0.000 0.423 5 E N 1.964 122.156 120.200 -0.013 0.000 2.285 5 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 5 E C 1.406 177.996 176.600 -0.016 0.000 0.997 5 E CA 1.013 57.403 56.400 -0.017 0.000 0.845 5 E CB -0.159 29.532 29.700 -0.016 0.000 0.782 5 E HN 0.542 nan 8.360 nan 0.000 0.491 6 R N 0.832 121.325 120.500 -0.011 0.000 2.317 6 R HA 0.211 4.551 4.340 -0.000 0.000 0.208 6 R C 1.243 177.539 176.300 -0.006 0.000 0.914 6 R CA 0.091 56.186 56.100 -0.008 0.000 1.060 6 R CB -0.255 30.043 30.300 -0.004 0.000 1.015 6 R HN 0.112 nan 8.270 nan 0.000 0.498 7 L N 1.189 122.408 121.223 -0.008 0.000 2.928 7 L HA 0.325 4.665 4.340 -0.000 0.000 0.246 7 L C 0.702 177.564 176.870 -0.012 0.000 1.239 7 L CA -0.052 54.785 54.840 -0.005 0.000 1.035 7 L CB 0.513 42.571 42.059 -0.001 0.000 1.360 7 L HN 0.186 nan 8.230 nan 0.000 0.529 8 L N -1.160 120.051 121.223 -0.021 0.000 3.135 8 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 8 L C 1.520 178.369 176.870 -0.035 0.000 1.200 8 L CA 0.130 54.950 54.840 -0.034 0.000 1.016 8 L CB 0.512 42.542 42.059 -0.047 0.000 1.391 8 L HN 0.137 nan 8.230 nan 0.000 0.588 9 K N -0.204 120.182 120.400 -0.023 0.000 2.360 9 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 9 K C 1.815 178.407 176.600 -0.013 0.000 1.049 9 K CA 0.514 56.789 56.287 -0.020 0.000 1.049 9 K CB 0.855 33.347 32.500 -0.014 0.000 0.881 9 K HN 0.189 nan 8.250 nan 0.000 0.542 10 V N -0.557 119.353 119.914 -0.007 0.000 2.719 10 V HA 0.033 4.153 4.120 -0.000 0.000 0.252 10 V C 0.929 177.020 176.094 -0.004 0.000 1.065 10 V CA 0.463 62.764 62.300 0.001 0.000 1.086 10 V CB -0.670 31.158 31.823 0.009 0.000 0.700 10 V HN 0.034 nan 8.190 nan 0.000 0.467 11 L N 1.387 122.603 121.223 -0.012 0.000 2.453 11 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 11 L C 1.502 178.354 176.870 -0.030 0.000 1.182 11 L CA -0.113 54.718 54.840 -0.016 0.000 0.858 11 L CB 0.295 42.345 42.059 -0.015 0.000 1.120 11 L HN 0.281 nan 8.230 nan 0.000 0.474 12 R N 2.951 123.425 120.500 -0.044 0.000 1.792 12 R HA 0.759 5.099 4.340 -0.000 0.000 0.139 12 R C -0.405 175.855 176.300 -0.066 0.000 2.091 12 R CA 0.075 56.134 56.100 -0.069 0.000 1.697 12 R CB 0.001 30.231 30.300 -0.118 0.000 1.340 12 R HN 0.667 nan 8.270 nan 0.000 0.481 13 A N 1.506 124.276 122.820 -0.085 0.000 2.594 13 A HA 0.430 4.750 4.320 -0.000 0.000 0.301 13 A C -2.857 174.671 177.584 -0.094 0.000 1.022 13 A CA -1.010 50.983 52.037 -0.073 0.000 0.738 13 A CB 1.318 20.272 19.000 -0.076 0.000 1.263 13 A HN 0.174 nan 8.150 nan 0.000 0.409 14 P HA 0.326 nan 4.420 nan 0.000 0.292 14 P C 0.252 177.460 177.300 -0.153 0.000 1.287 14 P CA 0.018 63.040 63.100 -0.131 0.000 0.800 14 P CB 0.794 32.411 31.700 -0.138 0.000 0.945 15 H N 1.820 120.817 119.070 -0.121 0.000 2.326 15 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 15 H C 0.787 176.078 175.328 -0.062 0.000 1.081 15 H CA 0.618 56.611 56.048 -0.091 0.000 1.334 15 H CB -1.520 28.196 29.762 -0.076 0.000 1.385 15 H HN 0.109 nan 8.280 nan 0.000 0.504 16 V N -0.124 119.150 119.914 -1.067 0.000 5.868 16 V HA -0.230 3.890 4.120 -0.000 0.000 0.152 16 V C -0.535 175.388 176.094 -0.285 0.000 0.726 16 V CA 0.736 62.678 62.300 -0.598 0.000 0.519 16 V CB -2.398 29.235 31.823 -0.316 0.000 0.388 16 V HN 0.577 nan 8.190 nan 0.000 0.380 17 S N 2.691 118.284 115.700 -0.178 0.000 2.540 17 S HA 0.691 5.161 4.470 -0.000 0.000 0.275 17 S C -0.096 174.543 174.600 0.064 0.000 1.123 17 S CA -0.248 57.954 58.200 0.003 0.000 0.907 17 S CB 2.114 65.365 63.200 0.084 0.000 1.081 17 S HN 1.141 nan 8.310 nan 0.000 0.476 18 E N 0.628 120.853 120.200 0.041 0.000 7.563 18 E HA -0.252 4.098 4.350 -0.000 0.000 0.162 18 E C -0.375 176.252 176.600 0.045 0.000 1.472 18 E CA 0.331 56.757 56.400 0.044 0.000 2.554 18 E CB -0.347 29.386 29.700 0.054 0.000 1.647 18 E HN 0.627 nan 8.360 nan 0.000 0.440 19 K N 0.733 121.160 120.400 0.045 0.000 2.469 19 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 19 K C 0.388 177.031 176.600 0.071 0.000 0.983 19 K CA 1.110 57.426 56.287 0.047 0.000 0.974 19 K CB 0.192 32.716 32.500 0.039 0.000 0.913 19 K HN 0.926 nan 8.250 nan 0.000 0.493 20 A N 1.824 124.690 122.820 0.077 0.000 3.300 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.234 20 A C 0.339 178.006 177.584 0.137 0.000 1.310 20 A CA 1.056 53.162 52.037 0.115 0.000 1.123 20 A CB -2.329 16.754 19.000 0.138 0.000 1.143 20 A HN 1.159 nan 8.150 nan 0.000 0.853 21 S N -4.155 111.590 115.700 0.075 0.000 2.725 21 S HA 0.302 4.772 4.470 -0.000 0.000 0.196 21 S C 0.242 174.822 174.600 -0.035 0.000 0.803 21 S CA 0.859 59.067 58.200 0.012 0.000 1.452 21 S CB -0.659 62.540 63.200 -0.001 0.000 1.273 21 S HN 1.410 nan 8.310 nan 0.000 0.575 22 T N 0.840 115.393 114.554 -0.003 0.000 4.041 22 T HA 0.647 4.997 4.350 -0.000 0.000 0.316 22 T C 0.363 175.064 174.700 0.002 0.000 0.919 22 T CA 0.320 62.411 62.100 -0.015 0.000 0.994 22 T CB 0.602 69.459 68.868 -0.019 0.000 1.154 22 T HN 0.763 nan 8.240 nan 0.000 0.475 23 A N 1.526 124.354 122.820 0.014 0.000 2.733 23 A HA 0.543 4.863 4.320 -0.000 0.000 0.232 23 A C 0.832 178.429 177.584 0.022 0.000 1.251 23 A CA -0.166 51.882 52.037 0.018 0.000 1.015 23 A CB -0.005 19.012 19.000 0.029 0.000 1.291 23 A HN 0.499 nan 8.150 nan 0.000 0.595 24 M N -2.754 116.860 119.600 0.024 0.000 2.722 24 M HA 0.487 4.967 4.480 -0.000 0.000 0.451 24 M C -0.215 176.100 176.300 0.025 0.000 1.225 24 M CA 0.143 55.463 55.300 0.035 0.000 0.874 24 M CB 0.305 32.945 32.600 0.068 0.000 1.736 24 M HN -0.091 nan 8.290 nan 0.000 0.584 25 E N 0.862 121.064 120.200 0.003 0.000 2.498 25 E HA 0.195 4.545 4.350 -0.000 0.000 0.203 25 E C 1.380 177.970 176.600 -0.016 0.000 1.013 25 E CA 0.017 56.410 56.400 -0.012 0.000 0.927 25 E CB 0.405 30.085 29.700 -0.033 0.000 1.012 25 E HN 0.216 nan 8.360 nan 0.000 0.482 26 K N -0.144 120.251 120.400 -0.008 0.000 2.148 26 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 26 K C 1.293 177.887 176.600 -0.010 0.000 1.050 26 K CA 1.482 57.764 56.287 -0.009 0.000 0.942 26 K CB 0.162 32.660 32.500 -0.003 0.000 0.724 26 K HN 0.226 nan 8.250 nan 0.000 0.446 27 S N -2.004 113.693 115.700 -0.006 0.000 2.475 27 S HA 0.120 4.590 4.470 -0.000 0.000 0.270 27 S C 0.312 174.911 174.600 -0.003 0.000 1.026 27 S CA -0.693 57.503 58.200 -0.007 0.000 1.437 27 S CB 0.032 63.229 63.200 -0.004 0.000 1.215 27 S HN 0.134 nan 8.310 nan 0.000 0.648 28 N N 1.432 120.134 118.700 0.004 0.000 2.823 28 N HA 0.502 5.242 4.740 -0.000 0.000 0.324 28 N C -0.315 175.209 175.510 0.024 0.000 1.336 28 N CA -0.575 52.484 53.050 0.016 0.000 0.861 28 N CB -0.199 38.302 38.487 0.024 0.000 1.157 28 N HN 0.056 nan 8.380 nan 0.000 0.585 29 T N 0.499 115.083 114.554 0.050 0.000 2.923 29 T HA 0.043 4.392 4.350 -0.000 0.000 0.320 29 T C -0.433 174.313 174.700 0.077 0.000 1.074 29 T CA 0.352 62.503 62.100 0.086 0.000 1.131 29 T CB -0.332 68.629 68.868 0.156 0.000 1.058 29 T HN 0.157 nan 8.240 nan 0.000 0.535 30 I N 4.827 125.430 120.570 0.055 0.000 2.545 30 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 30 I C -0.331 175.769 176.117 -0.029 0.000 1.040 30 I CA -0.734 60.562 61.300 -0.006 0.000 1.068 30 I CB 1.876 39.858 38.000 -0.031 0.000 1.251 30 I HN 0.364 nan 8.210 nan 0.000 0.424 31 V N 7.052 126.905 119.914 -0.102 0.000 2.604 31 V HA 0.706 4.826 4.120 -0.000 0.000 0.305 31 V C -0.353 175.628 176.094 -0.189 0.000 1.043 31 V CA -0.671 61.497 62.300 -0.219 0.000 0.888 31 V CB 2.377 34.020 31.823 -0.300 0.000 0.995 31 V HN 0.670 nan 8.190 nan 0.000 0.429 32 L N 1.293 122.415 121.223 -0.170 0.000 2.700 32 L HA 0.626 4.966 4.340 -0.000 0.000 0.255 32 L C -0.920 175.905 176.870 -0.074 0.000 0.933 32 L CA -1.039 53.739 54.840 -0.103 0.000 0.920 32 L CB 2.006 44.024 42.059 -0.069 0.000 1.472 32 L HN 0.279 nan 8.230 nan 0.000 0.426 33 K N 2.528 122.882 120.400 -0.077 0.000 2.430 33 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 33 K C -0.722 175.825 176.600 -0.088 0.000 1.063 33 K CA -0.016 56.195 56.287 -0.126 0.000 1.071 33 K CB 1.010 33.316 32.500 -0.322 0.000 0.899 33 K HN 0.506 nan 8.250 nan 0.000 0.473 34 V N 2.726 122.624 119.914 -0.027 0.000 2.398 34 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 34 V C 0.542 176.658 176.094 0.037 0.000 1.014 34 V CA -0.221 62.079 62.300 -0.001 0.000 0.838 34 V CB 0.710 32.542 31.823 0.015 0.000 1.018 34 V HN 1.021 nan 8.190 nan 0.000 0.432 35 A N 5.096 127.935 122.820 0.032 0.000 5.684 35 A HA -0.261 4.059 4.320 -0.000 0.000 0.306 35 A C 0.890 178.551 177.584 0.128 0.000 1.885 35 A CA 1.929 54.007 52.037 0.068 0.000 0.721 35 A CB -0.779 18.249 19.000 0.047 0.000 1.295 35 A HN 1.401 nan 8.150 nan 0.000 0.386 36 K N -0.287 120.176 120.400 0.105 0.000 2.860 36 K HA 0.470 4.790 4.320 -0.000 0.000 0.204 36 K C -0.957 175.685 176.600 0.069 0.000 1.127 36 K CA 0.070 56.420 56.287 0.105 0.000 1.050 36 K CB 0.527 33.087 32.500 0.100 0.000 0.745 36 K HN 0.589 nan 8.250 nan 0.000 0.459 37 D N 0.739 121.175 120.400 0.060 0.000 2.581 37 D HA 0.600 5.240 4.640 -0.000 0.000 0.232 37 D C -1.197 175.130 176.300 0.045 0.000 1.143 37 D CA -0.706 53.321 54.000 0.045 0.000 0.881 37 D CB 2.382 43.203 40.800 0.035 0.000 1.500 37 D HN 0.244 nan 8.370 nan 0.000 0.458 38 A N -0.486 122.357 122.820 0.038 0.000 2.612 38 A HA 0.643 4.962 4.320 -0.000 0.000 0.293 38 A C -0.222 177.380 177.584 0.030 0.000 1.075 38 A CA -0.377 51.682 52.037 0.037 0.000 0.680 38 A CB 2.181 21.207 19.000 0.044 0.000 1.279 38 A HN 0.472 nan 8.150 nan 0.000 0.411 39 T N -0.817 113.754 114.554 0.028 0.000 3.328 39 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 39 T C -0.160 174.555 174.700 0.024 0.000 0.882 39 T CA 0.829 62.943 62.100 0.023 0.000 0.906 39 T CB -0.756 68.123 68.868 0.019 0.000 1.210 39 T HN 0.904 nan 8.240 nan 0.000 0.631 40 K N 0.855 121.273 120.400 0.029 0.000 3.257 40 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 40 K C 0.451 177.066 176.600 0.026 0.000 0.984 40 K CA 0.552 56.857 56.287 0.031 0.000 0.739 40 K CB -1.674 30.845 32.500 0.033 0.000 1.351 40 K HN 0.521 nan 8.250 nan 0.000 0.463 41 A N -0.408 122.426 122.820 0.024 0.000 2.604 41 A HA -0.012 4.308 4.320 -0.000 0.000 0.157 41 A C 1.211 178.805 177.584 0.018 0.000 1.680 41 A CA 0.161 52.210 52.037 0.019 0.000 1.227 41 A CB 0.210 19.219 19.000 0.016 0.000 1.493 41 A HN 0.457 nan 8.150 nan 0.000 0.453 42 E N 0.861 121.073 120.200 0.019 0.000 2.489 42 E HA 0.185 4.535 4.350 -0.000 0.000 0.193 42 E C 0.947 177.561 176.600 0.022 0.000 1.057 42 E CA 1.052 57.462 56.400 0.017 0.000 0.866 42 E CB -0.304 29.407 29.700 0.018 0.000 0.916 42 E HN 0.822 nan 8.360 nan 0.000 0.500 43 I N -3.530 117.058 120.570 0.028 0.000 4.245 43 I HA 0.390 4.560 4.170 -0.000 0.000 0.352 43 I C 0.949 177.090 176.117 0.040 0.000 1.298 43 I CA -0.465 60.857 61.300 0.036 0.000 1.147 43 I CB 0.619 38.644 38.000 0.042 0.000 1.880 43 I HN -0.149 nan 8.210 nan 0.000 0.665 44 K N 2.563 122.983 120.400 0.033 0.000 2.425 44 K HA 0.537 4.857 4.320 -0.000 0.000 0.201 44 K C 0.928 177.546 176.600 0.029 0.000 1.128 44 K CA 1.268 57.575 56.287 0.033 0.000 1.000 44 K CB 0.772 33.289 32.500 0.028 0.000 0.961 44 K HN 0.363 nan 8.250 nan 0.000 0.555 45 A N -0.833 122.002 122.820 0.025 0.000 2.574 45 A HA 0.568 4.888 4.320 -0.000 0.000 0.246 45 A C 0.605 178.197 177.584 0.014 0.000 1.025 45 A CA 0.223 52.271 52.037 0.019 0.000 1.043 45 A CB 0.322 19.332 19.000 0.016 0.000 1.177 45 A HN 0.129 nan 8.150 nan 0.000 0.526 46 A N 0.039 122.868 122.820 0.014 0.000 2.538 46 A HA 0.500 4.820 4.320 -0.000 0.000 0.269 46 A C 1.193 178.782 177.584 0.008 0.000 1.231 46 A CA 0.925 52.965 52.037 0.005 0.000 0.948 46 A CB -0.351 18.649 19.000 0.000 0.000 1.110 46 A HN 1.198 nan 8.150 nan 0.000 0.529 47 V N -3.606 116.325 119.914 0.027 0.000 3.578 47 V HA 0.135 4.255 4.120 -0.000 0.000 0.290 47 V C 0.987 177.114 176.094 0.057 0.000 1.376 47 V CA 0.524 62.856 62.300 0.052 0.000 1.083 47 V CB -0.512 31.355 31.823 0.073 0.000 0.911 47 V HN 0.443 nan 8.190 nan 0.000 0.433 48 Q N 0.747 120.569 119.800 0.036 0.000 2.247 48 Q HA 0.304 4.644 4.340 -0.000 0.000 0.205 48 Q C 0.916 176.927 176.000 0.018 0.000 0.896 48 Q CA 0.209 56.033 55.803 0.034 0.000 0.950 48 Q CB 0.280 29.034 28.738 0.026 0.000 1.054 48 Q HN 0.655 nan 8.270 nan 0.000 0.482 49 K N -0.239 120.162 120.400 0.001 0.000 2.558 49 K HA 0.169 4.489 4.320 -0.000 0.000 0.215 49 K C -0.814 175.741 176.600 -0.077 0.000 1.298 49 K CA -0.072 56.199 56.287 -0.027 0.000 1.008 49 K CB 1.146 33.629 32.500 -0.029 0.000 1.073 49 K HN -0.060 nan 8.250 nan 0.000 0.606 50 L N -0.132 121.037 121.223 -0.090 0.000 2.446 50 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 50 L C -0.652 176.133 176.870 -0.142 0.000 0.975 50 L CA 0.105 54.785 54.840 -0.268 0.000 0.848 50 L CB 0.286 42.128 42.059 -0.361 0.000 1.225 50 L HN 0.318 nan 8.230 nan 0.000 0.410 51 F N 2.085 122.031 119.950 -0.007 0.000 2.398 51 F HA -0.251 4.276 4.527 -0.000 0.000 0.484 51 F C 0.964 176.761 175.800 -0.004 0.000 0.537 51 F CA 0.623 58.620 58.000 -0.006 0.000 1.491 51 F CB -1.098 37.897 39.000 -0.008 0.000 2.162 51 F HN 0.570 nan 8.300 nan 0.000 0.263 52 E N -0.804 119.483 120.200 0.145 0.000 2.586 52 E HA -0.189 4.161 4.350 -0.000 0.000 0.259 52 E C -0.120 176.531 176.600 0.085 0.000 1.107 52 E CA 0.991 57.443 56.400 0.086 0.000 0.754 52 E CB -2.508 27.229 29.700 0.062 0.000 1.335 52 E HN 0.655 nan 8.360 nan 0.000 0.411 53 V N -1.810 118.168 119.914 0.108 0.000 2.607 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.289 53 V C 1.818 177.946 176.094 0.057 0.000 1.053 53 V CA 0.141 62.486 62.300 0.075 0.000 0.996 53 V CB 1.716 33.585 31.823 0.076 0.000 0.995 53 V HN 0.241 nan 8.190 nan 0.000 0.476 54 E N 2.680 122.903 120.200 0.039 0.000 2.072 54 E HA 0.028 4.377 4.350 -0.000 0.000 0.190 54 E C 0.116 176.736 176.600 0.034 0.000 0.982 54 E CA 0.792 57.212 56.400 0.032 0.000 0.803 54 E CB -0.063 29.651 29.700 0.023 0.000 0.755 54 E HN 0.741 nan 8.360 nan 0.000 0.453 55 V N 2.745 122.680 119.914 0.035 0.000 3.865 55 V HA -0.202 3.918 4.120 -0.000 0.000 0.463 55 V C 0.541 176.654 176.094 0.031 0.000 0.682 55 V CA 1.151 63.473 62.300 0.037 0.000 1.913 55 V CB -1.264 30.586 31.823 0.046 0.000 2.326 55 V HN 0.391 nan 8.190 nan 0.000 0.496 56 E N 2.259 122.475 120.200 0.027 0.000 2.047 56 E HA 0.119 4.469 4.350 -0.000 0.000 0.191 56 E C 0.672 177.285 176.600 0.022 0.000 0.987 56 E CA 1.691 58.103 56.400 0.021 0.000 0.799 56 E CB 0.299 30.008 29.700 0.016 0.000 0.752 56 E HN 0.753 nan 8.360 nan 0.000 0.449 57 V N -0.299 119.632 119.914 0.028 0.000 3.012 57 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 57 V C -1.506 174.615 176.094 0.045 0.000 1.166 57 V CA -1.053 61.265 62.300 0.029 0.000 0.974 57 V CB 2.168 34.003 31.823 0.019 0.000 1.040 57 V HN -0.076 nan 8.190 nan 0.000 0.428 58 V N 5.475 125.420 119.914 0.051 0.000 2.667 58 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 58 V C -0.395 175.744 176.094 0.075 0.000 1.048 58 V CA -0.299 62.045 62.300 0.073 0.000 0.928 58 V CB 2.048 33.911 31.823 0.068 0.000 1.004 58 V HN 1.113 nan 8.190 nan 0.000 0.444 59 N N 1.950 120.721 118.700 0.119 0.000 2.284 59 N HA 0.848 5.588 4.740 -0.000 0.000 0.289 59 N C -1.487 174.142 175.510 0.199 0.000 1.179 59 N CA -0.580 52.538 53.050 0.114 0.000 0.774 59 N CB 2.547 41.060 38.487 0.043 0.000 1.548 59 N HN 0.944 nan 8.380 nan 0.000 0.473 60 T N -1.438 113.211 114.554 0.158 0.000 2.853 60 T HA 0.724 5.074 4.350 -0.000 0.000 0.311 60 T C -1.556 173.221 174.700 0.128 0.000 1.307 60 T CA -0.943 61.246 62.100 0.149 0.000 1.019 60 T CB 0.879 69.806 68.868 0.098 0.000 1.264 60 T HN 0.495 nan 8.240 nan 0.000 0.497 61 L N -0.906 120.391 121.223 0.124 0.000 2.592 61 L HA 0.824 5.164 4.340 -0.000 0.000 0.258 61 L C -0.969 175.952 176.870 0.085 0.000 0.926 61 L CA -1.499 53.401 54.840 0.100 0.000 0.885 61 L CB 1.487 43.615 42.059 0.114 0.000 1.380 61 L HN 0.547 nan 8.230 nan 0.000 0.415 62 V N 2.189 122.135 119.914 0.053 0.000 2.715 62 V HA 0.351 4.470 4.120 -0.000 0.000 0.299 62 V C 0.235 176.335 176.094 0.010 0.000 1.054 62 V CA -0.299 62.019 62.300 0.030 0.000 1.077 62 V CB 1.481 33.309 31.823 0.007 0.000 0.972 62 V HN 0.545 nan 8.190 nan 0.000 0.484 63 V N 6.133 126.029 119.914 -0.030 0.000 2.378 63 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 63 V C 0.615 176.580 176.094 -0.215 0.000 1.016 63 V CA -0.898 61.353 62.300 -0.082 0.000 0.840 63 V CB 1.083 32.894 31.823 -0.020 0.000 0.994 63 V HN 0.972 nan 8.190 nan 0.000 0.431 64 K N 3.957 124.262 120.400 -0.158 0.000 1.749 64 K HA -0.341 3.979 4.320 -0.000 0.000 0.124 64 K C 1.174 177.647 176.600 -0.212 0.000 0.981 64 K CA 1.976 58.161 56.287 -0.171 0.000 0.341 64 K CB -1.544 30.865 32.500 -0.151 0.000 0.657 64 K HN 2.085 nan 8.250 nan 0.000 0.879 65 G N 1.744 110.372 108.800 -0.286 0.000 2.173 65 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.174 65 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.174 65 G C -0.201 174.593 174.900 -0.177 0.000 1.025 65 G CA 0.625 45.561 45.100 -0.273 0.000 0.706 65 G HN 0.667 nan 8.290 nan 0.000 0.499 66 K N -0.246 120.063 120.400 -0.152 0.000 2.237 66 K HA 0.704 5.024 4.320 -0.000 0.000 0.270 66 K C 0.824 177.375 176.600 -0.081 0.000 1.015 66 K CA -0.424 55.806 56.287 -0.095 0.000 0.949 66 K CB 1.956 34.412 32.500 -0.073 0.000 0.976 66 K HN 0.785 nan 8.250 nan 0.000 0.472 67 V N -0.333 119.548 119.914 -0.055 0.000 2.834 67 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 67 V C -0.002 176.074 176.094 -0.031 0.000 1.066 67 V CA -0.451 61.824 62.300 -0.041 0.000 1.052 67 V CB 0.490 32.297 31.823 -0.027 0.000 1.021 67 V HN 1.088 nan 8.190 nan 0.000 0.480 68 K N 1.491 121.873 120.400 -0.029 0.000 1.857 68 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 68 K C 0.255 176.830 176.600 -0.041 0.000 0.924 68 K CA -1.062 55.206 56.287 -0.030 0.000 0.788 68 K CB 0.690 33.170 32.500 -0.034 0.000 1.861 68 K HN 0.471 nan 8.250 nan 0.000 0.658 69 R N -0.094 120.357 120.500 -0.081 0.000 3.987 69 R HA -0.238 4.102 4.340 -0.000 0.000 0.298 69 R C -0.170 176.052 176.300 -0.130 0.000 0.268 69 R CA 2.466 58.451 56.100 -0.191 0.000 1.023 69 R CB -2.340 27.782 30.300 -0.296 0.000 0.974 69 R HN 1.103 nan 8.270 nan 0.000 0.570 70 H N -3.507 115.562 119.070 -0.002 0.000 2.990 70 H HA 0.474 5.030 4.556 -0.000 0.000 0.336 70 H C 0.838 176.164 175.328 -0.004 0.000 1.306 70 H CA -0.133 55.914 56.048 -0.002 0.000 1.118 70 H CB 0.463 30.225 29.762 -0.000 0.000 1.856 70 H HN 0.562 nan 8.280 nan 0.000 0.538 71 G N -0.485 108.411 108.800 0.161 0.000 2.679 71 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 71 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 71 G C 0.292 175.193 174.900 0.001 0.000 1.137 71 G CA 0.178 45.314 45.100 0.061 0.000 0.787 71 G HN 0.460 nan 8.290 nan 0.000 0.534 72 Q N -0.602 119.126 119.800 -0.121 0.000 2.319 72 Q HA 0.180 4.520 4.340 -0.000 0.000 0.202 72 Q C 0.725 176.670 176.000 -0.092 0.000 0.896 72 Q CA 0.109 55.762 55.803 -0.250 0.000 0.942 72 Q CB 0.761 29.113 28.738 -0.643 0.000 1.083 72 Q HN 0.617 nan 8.270 nan 0.000 0.510 73 R N 0.195 120.774 120.500 0.130 0.000 3.599 73 R HA 0.117 4.457 4.340 -0.000 0.000 0.310 73 R C -1.471 174.955 176.300 0.210 0.000 1.004 73 R CA -0.348 55.844 56.100 0.153 0.000 1.105 73 R CB 0.113 30.517 30.300 0.173 0.000 1.350 73 R HN 0.016 nan 8.270 nan 0.000 0.412 74 I N 2.944 123.581 120.570 0.112 0.000 2.932 74 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 74 I C 0.559 176.694 176.117 0.031 0.000 1.227 74 I CA 1.310 62.652 61.300 0.069 0.000 1.429 74 I CB 0.955 38.977 38.000 0.037 0.000 1.339 74 I HN 0.684 nan 8.210 nan 0.000 0.589 75 G N 6.425 115.226 108.800 0.002 0.000 2.511 75 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 75 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 75 G C -1.179 173.706 174.900 -0.024 0.000 1.210 75 G CA -0.704 44.383 45.100 -0.022 0.000 0.969 75 G HN 0.673 nan 8.290 nan 0.000 0.484 76 R N 0.552 121.034 120.500 -0.031 0.000 2.548 76 R HA 0.297 4.637 4.340 -0.000 0.000 0.280 76 R C -0.935 175.331 176.300 -0.057 0.000 1.061 76 R CA -0.782 55.289 56.100 -0.048 0.000 0.915 76 R CB 1.927 32.199 30.300 -0.046 0.000 1.210 76 R HN 0.617 nan 8.270 nan 0.000 0.442 77 R N 2.210 122.658 120.500 -0.088 0.000 2.442 77 R HA 0.153 4.492 4.340 -0.000 0.000 0.291 77 R C -0.566 175.610 176.300 -0.206 0.000 1.069 77 R CA 0.084 56.114 56.100 -0.117 0.000 1.022 77 R CB 0.718 30.915 30.300 -0.173 0.000 0.976 77 R HN 0.629 nan 8.270 nan 0.000 0.443 78 S N 2.920 118.532 115.700 -0.146 0.000 2.563 78 S HA -0.028 4.442 4.470 -0.000 0.000 0.284 78 S C -0.373 173.934 174.600 -0.488 0.000 1.331 78 S CA -0.135 57.973 58.200 -0.153 0.000 1.047 78 S CB 0.680 63.935 63.200 0.091 0.000 0.859 78 S HN 0.522 nan 8.310 nan 0.000 0.514 79 D N 0.474 120.678 120.400 -0.326 0.000 2.294 79 D HA 0.704 5.344 4.640 -0.000 0.000 0.250 79 D C -0.105 176.091 176.300 -0.172 0.000 1.058 79 D CA -0.171 53.557 54.000 -0.452 0.000 0.950 79 D CB 0.716 41.376 40.800 -0.233 0.000 1.158 79 D HN 0.622 nan 8.370 nan 0.000 0.453 80 W N -0.860 120.434 121.300 -0.009 0.000 2.894 80 W HA 0.561 5.221 4.660 0.000 0.000 0.424 80 W C -1.536 174.980 176.519 -0.005 0.000 1.072 80 W CA -0.951 56.390 57.345 -0.007 0.000 1.194 80 W CB 0.622 30.077 29.460 -0.009 0.000 1.471 80 W HN -0.033 nan 8.180 nan 0.000 0.608 81 K N 0.851 121.478 120.400 0.378 0.000 2.375 81 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 81 K C -1.330 175.406 176.600 0.227 0.000 0.942 81 K CA -1.154 55.272 56.287 0.231 0.000 0.806 81 K CB 2.833 35.413 32.500 0.133 0.000 1.227 81 K HN 0.397 nan 8.250 nan 0.000 0.430 82 K N 1.237 121.737 120.400 0.167 0.000 2.207 82 K HA 0.629 4.949 4.320 -0.000 0.000 0.255 82 K C -1.419 175.201 176.600 0.033 0.000 0.941 82 K CA -0.516 55.814 56.287 0.073 0.000 0.825 82 K CB 1.721 34.250 32.500 0.048 0.000 1.119 82 K HN 0.706 nan 8.250 nan 0.000 0.430 83 A N 2.987 125.780 122.820 -0.045 0.000 2.354 83 A HA 0.645 4.965 4.320 -0.000 0.000 0.321 83 A C -1.806 175.713 177.584 -0.109 0.000 1.125 83 A CA -0.614 51.428 52.037 0.008 0.000 0.799 83 A CB 0.677 19.695 19.000 0.030 0.000 1.293 83 A HN 0.662 nan 8.150 nan 0.000 0.452 84 Y N 0.143 120.468 120.300 0.043 0.000 2.338 84 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 84 Y C -0.071 175.845 175.900 0.026 0.000 0.968 84 Y CA -0.903 57.218 58.100 0.034 0.000 1.123 84 Y CB 2.279 40.758 38.460 0.031 0.000 1.165 84 Y HN 0.548 nan 8.280 nan 0.000 0.452 85 V N 0.312 120.317 119.914 0.151 0.000 2.304 85 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 85 V C -0.026 176.119 176.094 0.086 0.000 1.018 85 V CA -0.789 61.572 62.300 0.101 0.000 0.814 85 V CB 0.473 32.336 31.823 0.066 0.000 1.021 85 V HN 0.767 nan 8.190 nan 0.000 0.440 86 T N 7.134 121.735 114.554 0.079 0.000 2.888 86 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 86 T C -0.226 174.495 174.700 0.035 0.000 1.001 86 T CA 0.309 62.443 62.100 0.056 0.000 1.147 86 T CB 0.251 69.144 68.868 0.041 0.000 0.931 86 T HN 0.627 nan 8.240 nan 0.000 0.541 87 L N 3.488 124.726 121.223 0.024 0.000 2.580 87 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 87 L C 0.351 177.222 176.870 0.002 0.000 0.955 87 L CA -0.509 54.336 54.840 0.009 0.000 0.886 87 L CB 1.896 43.953 42.059 -0.004 0.000 1.263 87 L HN 0.682 nan 8.230 nan 0.000 0.406 88 K N 0.769 121.169 120.400 -0.001 0.000 2.620 88 K HA 0.087 4.407 4.320 -0.000 0.000 0.208 88 K C 0.719 177.315 176.600 -0.007 0.000 1.582 88 K CA 0.134 56.418 56.287 -0.005 0.000 1.083 88 K CB 1.128 33.627 32.500 -0.001 0.000 1.420 88 K HN 0.633 nan 8.250 nan 0.000 0.582 89 E N -0.150 120.048 120.200 -0.003 0.000 2.572 89 E HA 0.145 4.495 4.350 -0.000 0.000 0.220 89 E C 1.338 177.937 176.600 -0.001 0.000 0.945 89 E CA 0.161 56.560 56.400 -0.003 0.000 1.070 89 E CB 0.939 30.640 29.700 0.001 0.000 1.090 89 E HN 0.160 nan 8.360 nan 0.000 0.506 90 G N 1.269 110.068 108.800 -0.001 0.000 2.719 90 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 90 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 90 G C 1.449 176.339 174.900 -0.017 0.000 1.140 90 G CA 0.232 45.332 45.100 -0.000 0.000 0.790 90 G HN 0.173 nan 8.290 nan 0.000 0.529 91 Q N 0.553 120.339 119.800 -0.025 0.000 2.170 91 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 91 Q C 2.050 178.018 176.000 -0.052 0.000 0.976 91 Q CA 1.461 57.237 55.803 -0.046 0.000 0.858 91 Q CB -0.018 28.699 28.738 -0.036 0.000 0.907 91 Q HN 0.334 nan 8.270 nan 0.000 0.433 92 N N -0.069 118.611 118.700 -0.033 0.000 2.250 92 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 92 N C 0.597 176.091 175.510 -0.026 0.000 1.017 92 N CA 0.488 53.521 53.050 -0.028 0.000 0.866 92 N CB -0.059 38.418 38.487 -0.016 0.000 0.985 92 N HN 0.185 nan 8.380 nan 0.000 0.429 93 L N 0.000 121.212 121.223 -0.018 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 93 L CB 0.000 42.064 42.059 0.009 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502