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 2qnh_1_r DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 0.303 120.703 120.400 0.001 0.000 2.651 3 K HA 0.668 4.989 4.320 0.000 0.000 0.283 3 K C -0.016 176.583 176.600 -0.001 0.000 1.018 3 K CA -0.570 55.719 56.287 0.002 0.000 1.127 3 K CB 0.938 33.443 32.500 0.009 0.000 1.501 3 K HN -0.129 nan 8.250 nan 0.000 0.608 4 K N 0.655 121.053 120.400 -0.003 0.000 2.307 4 K HA 0.351 4.671 4.320 0.000 0.000 0.263 4 K C -0.763 175.825 176.600 -0.019 0.000 0.973 4 K CA -0.539 55.741 56.287 -0.011 0.000 0.846 4 K CB 2.054 34.545 32.500 -0.016 0.000 1.100 4 K HN 0.203 nan 8.250 nan 0.000 0.438 5 V N 4.771 124.675 119.914 -0.017 0.000 3.709 5 V HA 0.515 4.635 4.120 0.000 0.000 0.276 5 V C -0.261 175.814 176.094 -0.032 0.000 0.967 5 V CA -0.199 62.088 62.300 -0.022 0.000 0.944 5 V CB 0.805 32.621 31.823 -0.012 0.000 1.243 5 V HN 0.752 nan 8.190 nan 0.000 0.413 6 L N -1.285 119.919 121.223 -0.032 0.000 3.133 6 L HA 0.450 4.790 4.340 0.000 0.000 0.289 6 L C -0.419 176.436 176.870 -0.026 0.000 1.012 6 L CA -0.391 54.430 54.840 -0.032 0.000 1.001 6 L CB 1.405 43.435 42.059 -0.049 0.000 1.580 6 L HN 0.623 nan 8.230 nan 0.000 0.373 7 T N -0.725 113.814 114.554 -0.024 0.000 3.474 7 T HA 0.416 4.766 4.350 0.000 0.000 0.270 7 T C 0.543 175.225 174.700 -0.030 0.000 1.079 7 T CA 0.247 62.335 62.100 -0.019 0.000 1.110 7 T CB -1.031 67.829 68.868 -0.014 0.000 1.087 7 T HN 0.918 nan 8.240 nan 0.000 0.784 8 G N 2.315 111.099 108.800 -0.026 0.000 2.360 8 G HA2 0.483 4.443 3.960 0.000 0.000 0.279 8 G HA3 0.483 4.443 3.960 0.000 0.000 0.279 8 G C -0.480 174.401 174.900 -0.032 0.000 1.189 8 G CA -0.533 44.547 45.100 -0.033 0.000 0.941 8 G HN 0.712 nan 8.290 nan 0.000 0.445 9 V N 4.577 124.451 119.914 -0.066 0.000 2.334 9 V HA 0.129 4.250 4.120 0.000 0.000 0.281 9 V C 0.639 176.654 176.094 -0.132 0.000 1.016 9 V CA -0.779 61.471 62.300 -0.083 0.000 0.832 9 V CB 1.593 33.354 31.823 -0.103 0.000 0.999 9 V HN 0.796 nan 8.190 nan 0.000 0.439 10 V N 4.820 124.695 119.914 -0.065 0.000 2.456 10 V HA 0.098 4.218 4.120 0.000 0.000 0.247 10 V C 0.587 176.612 176.094 -0.115 0.000 1.056 10 V CA 0.281 62.553 62.300 -0.046 0.000 1.203 10 V CB 0.031 31.871 31.823 0.029 0.000 1.185 10 V HN 0.799 nan 8.190 nan 0.000 0.477 11 V N 1.990 121.766 119.914 -0.230 0.000 2.622 11 V HA 0.813 4.933 4.120 0.000 0.000 0.296 11 V C 0.061 176.099 176.094 -0.093 0.000 1.174 11 V CA 0.372 62.435 62.300 -0.395 0.000 1.391 11 V CB -0.962 30.120 31.823 -1.234 0.000 1.553 11 V HN 1.717 nan 8.190 nan 0.000 0.581 12 S N 1.437 117.145 115.700 0.013 0.000 2.761 12 S HA -0.005 4.465 4.470 0.000 0.000 0.765 12 S C -0.769 173.857 174.600 0.044 0.000 0.814 12 S CA 0.162 58.395 58.200 0.054 0.000 1.520 12 S CB -0.255 62.984 63.200 0.066 0.000 1.111 12 S HN 0.819 nan 8.310 nan 0.000 0.251 13 D N 2.356 122.786 120.400 0.050 0.000 2.672 13 D HA 0.162 4.802 4.640 0.000 0.000 0.287 13 D C 0.320 176.644 176.300 0.039 0.000 1.559 13 D CA -0.325 53.706 54.000 0.052 0.000 0.796 13 D CB 0.532 41.375 40.800 0.070 0.000 1.181 13 D HN 0.303 nan 8.370 nan 0.000 0.458 14 K N 0.074 120.492 120.400 0.031 0.000 2.851 14 K HA 0.409 4.729 4.320 0.000 0.000 0.321 14 K C 1.164 177.768 176.600 0.005 0.000 0.977 14 K CA -0.333 55.966 56.287 0.020 0.000 1.366 14 K CB 0.271 32.784 32.500 0.023 0.000 1.524 14 K HN -0.166 nan 8.250 nan 0.000 0.683 15 M N -0.412 119.189 119.600 0.001 0.000 2.841 15 M HA -0.366 4.114 4.480 0.000 0.000 0.166 15 M C -1.166 175.115 176.300 -0.032 0.000 0.667 15 M CA 0.910 56.203 55.300 -0.012 0.000 0.619 15 M CB -1.310 31.283 32.600 -0.012 0.000 2.253 15 M HN 0.551 nan 8.290 nan 0.000 0.313 16 Q N 0.179 119.961 119.800 -0.029 0.000 2.486 16 Q HA -0.169 4.171 4.340 0.000 0.000 0.277 16 Q C 0.530 176.466 176.000 -0.108 0.000 1.324 16 Q CA 1.174 56.950 55.803 -0.045 0.000 0.738 16 Q CB -0.514 28.202 28.738 -0.037 0.000 0.849 16 Q HN 0.715 nan 8.270 nan 0.000 0.311 17 K N -1.584 118.752 120.400 -0.107 0.000 2.852 17 K HA -0.305 4.015 4.320 0.000 0.000 0.248 17 K C -0.790 175.482 176.600 -0.547 0.000 0.967 17 K CA 2.152 58.286 56.287 -0.255 0.000 0.724 17 K CB -1.818 30.537 32.500 -0.242 0.000 1.223 17 K HN 0.539 nan 8.250 nan 0.000 0.480 18 T N 0.264 114.665 114.554 -0.255 0.000 3.866 18 T HA 0.304 4.654 4.350 0.000 0.000 0.241 18 T C 0.447 175.114 174.700 -0.055 0.000 1.017 18 T CA -0.157 61.833 62.100 -0.184 0.000 1.300 18 T CB 0.543 69.314 68.868 -0.161 0.000 0.968 18 T HN 0.400 nan 8.240 nan 0.000 0.595 19 V N -0.073 119.831 119.914 -0.017 0.000 3.816 19 V HA 0.621 4.741 4.120 0.000 0.000 0.281 19 V C 0.145 176.263 176.094 0.041 0.000 1.027 19 V CA -0.051 62.261 62.300 0.020 0.000 1.032 19 V CB 0.503 32.349 31.823 0.039 0.000 1.226 19 V HN 0.382 nan 8.190 nan 0.000 0.448 20 T N 0.751 115.328 114.554 0.039 0.000 2.855 20 T HA 0.747 5.097 4.350 0.000 0.000 0.281 20 T C -0.570 174.125 174.700 -0.009 0.000 1.007 20 T CA -0.316 61.806 62.100 0.038 0.000 1.009 20 T CB 1.398 70.290 68.868 0.040 0.000 0.983 20 T HN 0.820 nan 8.240 nan 0.000 0.455 21 V N 2.706 122.613 119.914 -0.011 0.000 3.147 21 V HA 0.615 4.735 4.120 0.000 0.000 0.306 21 V C -0.762 175.264 176.094 -0.113 0.000 1.209 21 V CA -1.040 61.214 62.300 -0.077 0.000 1.023 21 V CB 2.374 34.182 31.823 -0.026 0.000 1.059 21 V HN 0.840 nan 8.190 nan 0.000 0.435 22 L N 2.472 123.589 121.223 -0.177 0.000 2.322 22 L HA 0.972 5.312 4.340 0.000 0.000 0.269 22 L C -1.400 175.397 176.870 -0.123 0.000 1.012 22 L CA -0.475 54.266 54.840 -0.166 0.000 0.815 22 L CB 2.137 44.083 42.059 -0.188 0.000 1.295 22 L HN 0.511 nan 8.230 nan 0.000 0.438 23 V N 1.618 121.457 119.914 -0.124 0.000 2.808 23 V HA 0.485 4.605 4.120 0.000 0.000 0.308 23 V C -1.016 175.042 176.094 -0.061 0.000 1.099 23 V CA -0.640 61.606 62.300 -0.089 0.000 0.920 23 V CB 1.740 33.503 31.823 -0.100 0.000 1.014 23 V HN 0.775 nan 8.190 nan 0.000 0.425 24 E N 2.407 122.591 120.200 -0.026 0.000 2.191 24 E HA 0.734 5.084 4.350 0.000 0.000 0.274 24 E C -0.706 175.904 176.600 0.016 0.000 0.948 24 E CA -0.644 55.755 56.400 -0.001 0.000 0.802 24 E CB 1.688 31.395 29.700 0.010 0.000 1.137 24 E HN 0.618 nan 8.360 nan 0.000 0.397 25 R N 1.949 122.473 120.500 0.040 0.000 2.670 25 R HA 0.463 4.803 4.340 0.000 0.000 0.289 25 R C -1.440 174.937 176.300 0.129 0.000 0.965 25 R CA -0.470 55.679 56.100 0.082 0.000 0.899 25 R CB 1.053 31.406 30.300 0.089 0.000 1.173 25 R HN 0.713 nan 8.270 nan 0.000 0.456 26 Q N 2.571 122.481 119.800 0.184 0.000 2.511 26 Q HA 0.737 5.077 4.340 0.000 0.000 0.289 26 Q C -1.362 174.867 176.000 0.381 0.000 1.021 26 Q CA -0.995 54.925 55.803 0.194 0.000 0.785 26 Q CB 2.214 31.005 28.738 0.089 0.000 1.472 26 Q HN 0.520 nan 8.270 nan 0.000 0.411 27 F N -3.816 116.150 119.950 0.027 0.000 3.069 27 F HA 0.520 5.047 4.527 0.000 0.000 0.333 27 F C -3.242 172.585 175.800 0.044 0.000 1.111 27 F CA -1.700 56.317 58.000 0.029 0.000 0.868 27 F CB 0.467 39.481 39.000 0.023 0.000 1.409 27 F HN 0.417 nan 8.300 nan 0.000 0.450 28 P HA 0.125 nan 4.420 nan 0.000 0.288 28 P C -0.549 176.754 177.300 0.005 0.000 1.363 28 P CA 0.345 63.443 63.100 -0.004 0.000 0.837 28 P CB 0.437 32.185 31.700 0.081 0.000 0.981 29 H N 6.797 125.695 119.070 -0.286 0.000 3.092 29 H HA 0.007 4.563 4.556 0.000 0.000 0.332 29 H C -1.905 173.458 175.328 0.059 0.000 1.029 29 H CA -0.298 55.679 56.048 -0.118 0.000 1.376 29 H CB 0.417 30.103 29.762 -0.127 0.000 1.329 29 H HN 0.307 nan 8.280 nan 0.000 0.598 30 P HA -0.050 nan 4.420 nan 0.000 0.293 30 P C -0.009 177.146 177.300 -0.242 0.000 1.298 30 P CA -0.672 62.249 63.100 -0.297 0.000 0.757 30 P CB 0.696 32.236 31.700 -0.266 0.000 1.262 31 L N 0.230 121.356 121.223 -0.163 0.000 3.897 31 L HA -0.246 4.094 4.340 0.000 0.000 0.455 31 L C -0.238 176.560 176.870 -0.121 0.000 0.962 31 L CA 1.444 56.161 54.840 -0.204 0.000 0.710 31 L CB -1.583 40.290 42.059 -0.310 0.000 1.129 31 L HN 0.360 nan 8.230 nan 0.000 0.849 32 Y N 0.893 121.274 120.300 0.136 0.000 4.810 32 Y HA -0.094 4.456 4.550 0.000 0.000 0.295 32 Y C 1.470 177.482 175.900 0.186 0.000 0.813 32 Y CA 1.197 59.392 58.100 0.159 0.000 1.594 32 Y CB -2.042 36.528 38.460 0.183 0.000 0.946 32 Y HN 1.084 nan 8.280 nan 0.000 0.457 33 G N 1.062 110.047 108.800 0.310 0.000 2.549 33 G HA2 -0.031 3.930 3.960 0.000 0.000 0.338 33 G HA3 -0.031 3.930 3.960 0.000 0.000 0.338 33 G C 0.068 175.076 174.900 0.181 0.000 1.342 33 G CA 1.968 47.185 45.100 0.197 0.000 0.935 33 G HN 1.315 nan 8.290 nan 0.000 0.534 34 K N -3.140 117.308 120.400 0.080 0.000 6.750 34 K HA 0.053 4.373 4.320 0.000 0.000 0.600 34 K C 0.021 176.607 176.600 -0.023 0.000 2.563 34 K CA 0.993 57.293 56.287 0.021 0.000 2.004 34 K CB -1.009 31.491 32.500 -0.001 0.000 2.501 34 K HN 2.129 nan 8.250 nan 0.000 0.183 35 V N 4.270 124.153 119.914 -0.052 0.000 3.139 35 V HA 0.570 4.691 4.120 0.000 0.000 0.307 35 V C 0.576 176.569 176.094 -0.169 0.000 1.095 35 V CA 0.808 63.045 62.300 -0.105 0.000 1.160 35 V CB 0.114 31.901 31.823 -0.061 0.000 1.003 35 V HN 1.149 nan 8.190 nan 0.000 0.489 36 I N 2.025 122.433 120.570 -0.270 0.000 3.006 36 I HA 0.678 4.848 4.170 0.000 0.000 0.306 36 I C -1.114 174.893 176.117 -0.183 0.000 1.250 36 I CA -0.730 60.411 61.300 -0.265 0.000 0.996 36 I CB 2.378 40.141 38.000 -0.395 0.000 1.261 36 I HN 0.573 nan 8.210 nan 0.000 0.442 37 K N 4.065 124.408 120.400 -0.096 0.000 2.613 37 K HA 0.619 4.939 4.320 0.000 0.000 0.248 37 K C -1.050 175.555 176.600 0.009 0.000 0.959 37 K CA -0.735 55.538 56.287 -0.024 0.000 0.855 37 K CB 2.232 34.721 32.500 -0.018 0.000 1.143 37 K HN 0.658 nan 8.250 nan 0.000 0.437 38 R N 0.364 120.898 120.500 0.057 0.000 3.045 38 R HA 0.576 4.917 4.340 0.000 0.000 0.245 38 R C -0.537 175.798 176.300 0.059 0.000 1.333 38 R CA -0.913 55.225 56.100 0.062 0.000 1.036 38 R CB 1.957 32.315 30.300 0.096 0.000 1.340 38 R HN 0.530 nan 8.270 nan 0.000 0.488 39 S N -0.726 115.000 115.700 0.043 0.000 2.727 39 S HA 0.594 5.064 4.470 0.000 0.000 0.278 39 S C -1.864 172.723 174.600 -0.022 0.000 1.186 39 S CA -0.712 57.495 58.200 0.012 0.000 0.836 39 S CB 1.831 65.037 63.200 0.009 0.000 1.186 39 S HN 0.500 nan 8.310 nan 0.000 0.499 40 K N 0.360 120.710 120.400 -0.084 0.000 2.736 40 K HA 0.401 4.721 4.320 0.000 0.000 0.290 40 K C -2.225 174.156 176.600 -0.364 0.000 1.033 40 K CA -0.653 55.523 56.287 -0.185 0.000 0.852 40 K CB 1.171 33.569 32.500 -0.171 0.000 1.494 40 K HN 0.840 nan 8.250 nan 0.000 0.378 41 K N 0.214 120.254 120.400 -0.600 0.000 2.735 41 K HA 0.357 4.677 4.320 0.000 0.000 0.295 41 K C -1.576 174.509 176.600 -0.858 0.000 1.052 41 K CA -0.555 55.245 56.287 -0.811 0.000 0.853 41 K CB 1.058 33.369 32.500 -0.314 0.000 1.535 41 K HN 0.546 nan 8.250 nan 0.000 0.383 42 Y N -1.249 119.072 120.300 0.034 0.000 2.894 42 Y HA 0.666 5.216 4.550 0.000 0.000 0.271 42 Y C -1.037 174.956 175.900 0.155 0.000 1.862 42 Y CA -1.329 56.856 58.100 0.141 0.000 1.059 42 Y CB -0.278 38.380 38.460 0.329 0.000 2.788 42 Y HN 0.575 nan 8.280 nan 0.000 0.361 43 L N 0.399 121.915 121.223 0.489 0.000 2.381 43 L HA 1.110 5.450 4.340 0.000 0.000 0.268 43 L C -0.973 176.063 176.870 0.276 0.000 0.997 43 L CA -1.183 53.825 54.840 0.280 0.000 0.818 43 L CB 2.103 44.249 42.059 0.146 0.000 1.310 43 L HN 0.987 nan 8.230 nan 0.000 0.416 44 A N 1.110 124.037 122.820 0.179 0.000 2.449 44 A HA 0.532 4.852 4.320 0.000 0.000 0.302 44 A C 0.497 178.137 177.584 0.093 0.000 1.048 44 A CA -0.494 51.631 52.037 0.146 0.000 0.708 44 A CB 0.546 19.636 19.000 0.149 0.000 1.274 44 A HN 1.010 nan 8.150 nan 0.000 0.410 45 H N 1.277 120.342 119.070 -0.009 0.000 2.734 45 H HA -0.218 4.338 4.556 0.000 0.000 0.206 45 H C -0.000 175.325 175.328 -0.004 0.000 0.991 45 H CA 3.234 59.273 56.048 -0.016 0.000 1.539 45 H CB 0.084 29.829 29.762 -0.028 0.000 2.056 45 H HN 0.925 nan 8.280 nan 0.000 1.035 46 D N -0.318 120.352 120.400 0.450 0.000 4.288 46 D HA -0.091 4.549 4.640 0.000 0.000 0.248 46 D C -2.102 174.454 176.300 0.427 0.000 1.054 46 D CA 0.471 54.677 54.000 0.344 0.000 1.179 46 D CB -0.603 40.312 40.800 0.192 0.000 0.859 46 D HN 0.213 nan 8.370 nan 0.000 0.402 47 P HA -0.156 nan 4.420 nan 0.000 0.212 47 P C 0.633 178.053 177.300 0.201 0.000 1.027 47 P CA 1.129 64.456 63.100 0.379 0.000 0.913 47 P CB 0.123 31.974 31.700 0.251 0.000 0.573 48 E N 0.145 120.432 120.200 0.144 0.000 2.445 48 E HA -0.102 4.248 4.350 0.000 0.000 0.204 48 E C 0.273 176.921 176.600 0.080 0.000 1.194 48 E CA 0.473 56.923 56.400 0.085 0.000 0.950 48 E CB -1.237 28.494 29.700 0.051 0.000 0.976 48 E HN 0.373 nan 8.360 nan 0.000 0.519 49 E N -1.388 118.883 120.200 0.119 0.000 3.799 49 E HA -0.414 3.936 4.350 0.000 0.000 0.320 49 E C 1.161 177.830 176.600 0.116 0.000 0.760 49 E CA 1.026 57.497 56.400 0.118 0.000 1.153 49 E CB -1.060 28.683 29.700 0.071 0.000 1.589 49 E HN 0.324 nan 8.360 nan 0.000 0.448 50 K N 0.316 120.759 120.400 0.071 0.000 2.169 50 K HA -0.225 4.095 4.320 0.000 0.000 0.213 50 K C 0.651 177.170 176.600 -0.136 0.000 1.050 50 K CA 2.222 58.461 56.287 -0.080 0.000 0.935 50 K CB -0.271 32.104 32.500 -0.209 0.000 0.722 50 K HN 0.302 nan 8.250 nan 0.000 0.468 51 Y N 1.947 122.267 120.300 0.033 0.000 3.040 51 Y HA 0.108 4.658 4.550 0.000 0.000 0.392 51 Y C 0.349 176.263 175.900 0.023 0.000 1.105 51 Y CA -0.189 57.927 58.100 0.027 0.000 1.950 51 Y CB -0.272 38.208 38.460 0.033 0.000 2.014 51 Y HN -0.116 nan 8.280 nan 0.000 0.433 52 K N 0.630 121.091 120.400 0.102 0.000 2.156 52 K HA 0.125 4.445 4.320 0.000 0.000 0.242 52 K C 0.133 176.773 176.600 0.067 0.000 1.033 52 K CA -0.695 55.637 56.287 0.076 0.000 0.878 52 K CB 0.900 33.428 32.500 0.045 0.000 1.057 52 K HN 0.362 nan 8.250 nan 0.000 0.505 53 L N 0.311 121.569 121.223 0.058 0.000 2.416 53 L HA 0.076 4.416 4.340 0.000 0.000 0.272 53 L C 0.985 177.889 176.870 0.056 0.000 1.161 53 L CA 1.202 56.077 54.840 0.058 0.000 0.845 53 L CB 0.197 42.302 42.059 0.077 0.000 1.119 53 L HN 0.989 nan 8.230 nan 0.000 0.464 54 G N 2.888 111.723 108.800 0.058 0.000 2.217 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 54 G C -0.101 174.823 174.900 0.040 0.000 0.990 54 G CA 0.274 45.405 45.100 0.053 0.000 0.627 54 G HN 0.708 nan 8.290 nan 0.000 0.522 55 D N 1.129 121.552 120.400 0.039 0.000 2.456 55 D HA 0.482 5.122 4.640 0.000 0.000 0.287 55 D C 0.631 176.959 176.300 0.047 0.000 1.186 55 D CA -0.455 53.566 54.000 0.034 0.000 0.916 55 D CB 1.366 42.179 40.800 0.021 0.000 1.029 55 D HN 0.359 nan 8.370 nan 0.000 0.498 56 V N 0.920 120.858 119.914 0.040 0.000 2.780 56 V HA -0.068 4.052 4.120 0.000 0.000 0.301 56 V C 0.568 176.701 176.094 0.064 0.000 1.168 56 V CA 0.368 62.690 62.300 0.038 0.000 1.305 56 V CB 0.108 31.947 31.823 0.027 0.000 0.858 56 V HN 0.189 nan 8.190 nan 0.000 0.502 57 V N 4.127 124.082 119.914 0.068 0.000 2.733 57 V HA 0.320 4.440 4.120 0.000 0.000 0.306 57 V C 0.035 176.155 176.094 0.043 0.000 1.084 57 V CA -0.758 61.608 62.300 0.108 0.000 0.905 57 V CB 1.962 33.928 31.823 0.239 0.000 1.010 57 V HN 1.003 nan 8.190 nan 0.000 0.424 58 E N 4.396 124.620 120.200 0.040 0.000 2.384 58 E HA 0.193 4.543 4.350 0.000 0.000 0.266 58 E C -1.240 175.343 176.600 -0.029 0.000 1.012 58 E CA 0.047 56.450 56.400 0.005 0.000 0.901 58 E CB 1.179 30.888 29.700 0.014 0.000 0.967 58 E HN 0.420 nan 8.360 nan 0.000 0.435 59 I N 4.079 124.626 120.570 -0.038 0.000 2.982 59 I HA 0.452 4.622 4.170 0.000 0.000 0.312 59 I C -0.018 176.078 176.117 -0.036 0.000 1.041 59 I CA -1.051 60.220 61.300 -0.049 0.000 1.053 59 I CB 1.577 39.553 38.000 -0.039 0.000 1.248 59 I HN 0.603 nan 8.210 nan 0.000 0.471 60 I N 2.699 123.262 120.570 -0.013 0.000 2.468 60 I HA 0.342 4.512 4.170 0.000 0.000 0.285 60 I C -0.447 175.718 176.117 0.082 0.000 1.039 60 I CA -0.471 60.835 61.300 0.009 0.000 1.074 60 I CB 1.017 39.021 38.000 0.006 0.000 1.228 60 I HN 0.484 nan 8.210 nan 0.000 0.436 61 E N 4.863 125.089 120.200 0.043 0.000 2.374 61 E HA 0.421 4.771 4.350 0.000 0.000 0.260 61 E C -0.562 176.158 176.600 0.199 0.000 1.101 61 E CA 0.531 57.049 56.400 0.197 0.000 0.907 61 E CB 1.459 31.138 29.700 -0.036 0.000 1.014 61 E HN 0.857 nan 8.360 nan 0.000 0.427 62 S N 2.847 118.685 115.700 0.229 0.000 4.438 62 S HA 0.265 4.735 4.470 0.000 0.000 0.233 62 S C -0.502 174.103 174.600 0.007 0.000 1.080 62 S CA -0.807 57.435 58.200 0.071 0.000 1.101 62 S CB 0.739 63.962 63.200 0.037 0.000 1.989 62 S HN 0.420 nan 8.310 nan 0.000 0.546 63 R N 2.757 123.235 120.500 -0.037 0.000 2.295 63 R HA 0.584 4.924 4.340 0.000 0.000 0.324 63 R C -3.059 173.177 176.300 -0.106 0.000 0.968 63 R CA -2.082 53.984 56.100 -0.057 0.000 0.837 63 R CB 0.616 30.892 30.300 -0.040 0.000 1.133 63 R HN 0.375 nan 8.270 nan 0.000 0.450 64 P HA -0.120 nan 4.420 nan 0.000 0.267 64 P C 0.220 177.441 177.300 -0.132 0.000 1.175 64 P CA 0.229 63.240 63.100 -0.149 0.000 0.763 64 P CB 0.513 32.152 31.700 -0.101 0.000 0.795 65 I N -0.835 119.643 120.570 -0.152 0.000 4.866 65 I HA 0.127 4.297 4.170 0.000 0.000 0.325 65 I C 0.312 176.374 176.117 -0.092 0.000 1.240 65 I CA 0.768 62.001 61.300 -0.113 0.000 1.355 65 I CB 0.218 38.146 38.000 -0.120 0.000 1.395 65 I HN 0.346 nan 8.210 nan 0.000 0.479 66 S N 1.875 117.511 115.700 -0.107 0.000 2.482 66 S HA 0.100 4.570 4.470 0.000 0.000 0.295 66 S C -0.460 174.093 174.600 -0.078 0.000 1.038 66 S CA -0.646 57.508 58.200 -0.077 0.000 0.968 66 S CB 0.734 63.896 63.200 -0.063 0.000 1.182 66 S HN 0.213 nan 8.310 nan 0.000 0.441 67 K N 4.147 124.512 120.400 -0.059 0.000 2.326 67 K HA -0.178 4.142 4.320 0.000 0.000 0.241 67 K C 0.354 176.930 176.600 -0.039 0.000 1.208 67 K CA 1.631 57.891 56.287 -0.045 0.000 1.219 67 K CB -0.599 31.885 32.500 -0.027 0.000 0.717 67 K HN 0.933 nan 8.250 nan 0.000 0.526 68 R N 1.181 121.654 120.500 -0.046 0.000 3.397 68 R HA -0.157 4.183 4.340 0.000 0.000 0.361 68 R C -1.397 174.875 176.300 -0.046 0.000 1.083 68 R CA 1.236 57.328 56.100 -0.014 0.000 0.849 68 R CB -1.201 29.108 30.300 0.015 0.000 1.612 68 R HN 0.895 nan 8.270 nan 0.000 0.474 69 K N -0.869 119.427 120.400 -0.173 0.000 2.712 69 K HA 0.307 4.627 4.320 0.000 0.000 0.274 69 K C -0.895 175.373 176.600 -0.553 0.000 1.025 69 K CA -0.530 55.565 56.287 -0.319 0.000 0.904 69 K CB 0.650 33.056 32.500 -0.156 0.000 1.392 69 K HN 0.165 nan 8.250 nan 0.000 0.392 70 R N 1.230 121.103 120.500 -1.045 0.000 2.441 70 R HA 0.235 4.575 4.340 0.000 0.000 0.143 70 R C -1.640 174.051 176.300 -1.016 0.000 0.970 70 R CA -0.583 54.970 56.100 -0.912 0.000 0.936 70 R CB -0.738 29.146 30.300 -0.692 0.000 1.202 70 R HN 0.364 nan 8.270 nan 0.000 0.699 71 F N 0.335 120.241 119.950 -0.074 0.000 2.650 71 F HA 0.719 5.246 4.527 0.000 0.000 0.320 71 F C 0.288 176.066 175.800 -0.036 0.000 1.091 71 F CA -1.228 56.732 58.000 -0.066 0.000 0.962 71 F CB 1.412 40.366 39.000 -0.076 0.000 1.363 71 F HN -0.090 nan 8.300 nan 0.000 0.482 72 R N -0.366 120.223 120.500 0.149 0.000 2.885 72 R HA 0.874 5.214 4.340 0.000 0.000 0.260 72 R C -1.254 175.016 176.300 -0.050 0.000 1.107 72 R CA -1.180 54.938 56.100 0.031 0.000 0.978 72 R CB 2.102 32.393 30.300 -0.016 0.000 1.227 72 R HN 0.515 nan 8.270 nan 0.000 0.473 73 V N -1.155 118.646 119.914 -0.187 0.000 3.211 73 V HA 0.792 4.912 4.120 0.000 0.000 0.319 73 V C -0.394 175.521 176.094 -0.299 0.000 1.096 73 V CA -0.852 61.227 62.300 -0.370 0.000 1.029 73 V CB 1.638 32.912 31.823 -0.915 0.000 1.137 73 V HN 0.630 nan 8.190 nan 0.000 0.453 74 L N 1.615 122.690 121.223 -0.247 0.000 2.902 74 L HA 0.495 4.835 4.340 0.000 0.000 0.261 74 L C -0.624 176.308 176.870 0.103 0.000 0.928 74 L CA -0.520 54.303 54.840 -0.027 0.000 1.024 74 L CB 1.345 43.393 42.059 -0.018 0.000 1.629 74 L HN 1.191 nan 8.230 nan 0.000 0.478 75 R N 3.413 124.051 120.500 0.230 0.000 1.113 75 R HA -0.150 4.190 4.340 0.000 0.000 0.421 75 R C -1.808 174.645 176.300 0.254 0.000 1.359 75 R CA 0.354 56.573 56.100 0.198 0.000 1.299 75 R CB -0.238 30.120 30.300 0.097 0.000 3.643 75 R HN 0.700 nan 8.270 nan 0.000 0.496 76 L N 6.931 128.241 121.223 0.145 0.000 2.449 76 L HA 0.122 4.462 4.340 0.000 0.000 0.255 76 L C 1.703 178.607 176.870 0.056 0.000 1.167 76 L CA -0.567 54.326 54.840 0.088 0.000 1.090 76 L CB 0.653 42.679 42.059 -0.055 0.000 1.385 76 L HN 0.663 nan 8.230 nan 0.000 0.411 77 V N 2.439 122.395 119.914 0.070 0.000 2.230 77 V HA -0.316 3.805 4.120 0.000 0.000 0.256 77 V C 0.762 176.873 176.094 0.029 0.000 1.064 77 V CA 1.815 64.141 62.300 0.043 0.000 1.050 77 V CB -0.479 31.368 31.823 0.040 0.000 0.666 77 V HN 0.716 nan 8.190 nan 0.000 0.457 78 E N -0.491 119.727 120.200 0.029 0.000 2.182 78 E HA 0.551 4.901 4.350 0.000 0.000 0.258 78 E C -0.719 175.889 176.600 0.015 0.000 0.879 78 E CA -0.029 56.383 56.400 0.020 0.000 0.754 78 E CB 1.878 31.591 29.700 0.021 0.000 1.162 78 E HN 0.308 nan 8.360 nan 0.000 0.419 79 S N 1.310 117.014 115.700 0.005 0.000 2.600 79 S HA 0.675 5.145 4.470 0.000 0.000 0.300 79 S C 0.828 175.427 174.600 -0.001 0.000 1.087 79 S CA 0.381 58.579 58.200 -0.003 0.000 0.965 79 S CB 1.357 64.546 63.200 -0.018 0.000 1.089 79 S HN 0.824 nan 8.310 nan 0.000 0.496 80 G N 2.268 111.067 108.800 -0.002 0.000 2.199 80 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 80 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 80 G C -0.076 174.827 174.900 0.006 0.000 0.982 80 G CA 0.780 45.880 45.100 0.000 0.000 0.632 80 G HN 1.076 nan 8.290 nan 0.000 0.529 81 R N -2.603 117.902 120.500 0.009 0.000 3.041 81 R HA 0.943 5.283 4.340 0.000 0.000 0.254 81 R C 0.568 176.880 176.300 0.020 0.000 1.244 81 R CA -0.692 55.416 56.100 0.014 0.000 1.023 81 R CB -0.077 30.232 30.300 0.014 0.000 1.332 81 R HN 0.040 nan 8.270 nan 0.000 0.463 82 M N -0.862 118.752 119.600 0.024 0.000 2.046 82 M HA 0.209 4.689 4.480 0.000 0.000 0.246 82 M C -0.234 176.089 176.300 0.038 0.000 1.248 82 M CA 0.304 55.624 55.300 0.033 0.000 1.053 82 M CB -0.649 31.972 32.600 0.035 0.000 1.741 82 M HN 0.597 nan 8.290 nan 0.000 0.606 83 D N 1.234 121.653 120.400 0.031 0.000 4.057 83 D HA -0.315 4.325 4.640 0.000 0.000 0.389 83 D C 1.490 177.813 176.300 0.040 0.000 0.607 83 D CA 1.974 55.992 54.000 0.030 0.000 0.951 83 D CB -0.814 40.001 40.800 0.025 0.000 0.346 83 D HN 0.165 nan 8.370 nan 0.000 0.281 84 L N 1.236 122.484 121.223 0.041 0.000 2.083 84 L HA -0.115 4.225 4.340 0.000 0.000 0.209 84 L C 2.689 179.606 176.870 0.079 0.000 1.083 84 L CA 1.258 56.128 54.840 0.050 0.000 0.752 84 L CB -0.856 41.226 42.059 0.039 0.000 0.899 84 L HN 0.158 nan 8.230 nan 0.000 0.433 85 V N 0.184 120.145 119.914 0.077 0.000 2.324 85 V HA -0.277 3.843 4.120 0.000 0.000 0.250 85 V C 2.581 178.789 176.094 0.190 0.000 1.060 85 V CA 1.702 64.070 62.300 0.113 0.000 1.042 85 V CB -0.614 31.257 31.823 0.081 0.000 0.650 85 V HN 0.440 nan 8.190 nan 0.000 0.450 86 E N 0.424 120.697 120.200 0.121 0.000 2.118 86 E HA -0.256 4.094 4.350 0.000 0.000 0.195 86 E C 2.198 178.844 176.600 0.077 0.000 0.992 86 E CA 1.199 57.656 56.400 0.095 0.000 0.804 86 E CB -0.483 29.249 29.700 0.054 0.000 0.741 86 E HN 0.536 nan 8.360 nan 0.000 0.458 87 K N 1.512 121.960 120.400 0.080 0.000 2.044 87 K HA -0.232 4.088 4.320 0.000 0.000 0.210 87 K C 2.197 178.839 176.600 0.069 0.000 1.049 87 K CA 1.608 57.930 56.287 0.058 0.000 0.927 87 K CB -0.815 31.720 32.500 0.059 0.000 0.713 87 K HN 0.258 nan 8.250 nan 0.000 0.443 88 Y N 1.701 122.007 120.300 0.009 0.000 2.181 88 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 88 Y C 1.865 177.774 175.900 0.016 0.000 1.179 88 Y CA 1.706 59.812 58.100 0.011 0.000 1.179 88 Y CB -0.492 37.977 38.460 0.014 0.000 0.973 88 Y HN 0.026 nan 8.280 nan 0.000 0.519 89 L N 1.011 122.062 121.223 -0.287 0.000 1.970 89 L HA -0.240 4.100 4.340 0.000 0.000 0.212 89 L C 2.749 179.478 176.870 -0.235 0.000 1.071 89 L CA 2.329 56.958 54.840 -0.352 0.000 0.751 89 L CB -1.533 40.457 42.059 -0.115 0.000 0.889 89 L HN 0.585 nan 8.230 nan 0.000 0.432 90 I N -2.471 118.026 120.570 -0.123 0.000 2.113 90 I HA -0.313 3.857 4.170 0.000 0.000 0.242 90 I C 2.143 178.196 176.117 -0.106 0.000 1.064 90 I CA 1.566 62.814 61.300 -0.087 0.000 1.320 90 I CB -0.562 37.408 38.000 -0.051 0.000 1.028 90 I HN 0.166 nan 8.210 nan 0.000 0.406 91 R N 0.824 121.257 120.500 -0.111 0.000 2.357 91 R HA -0.073 4.267 4.340 0.000 0.000 0.202 91 R C 1.978 178.208 176.300 -0.117 0.000 1.047 91 R CA 0.834 56.873 56.100 -0.102 0.000 1.034 91 R CB -1.038 29.230 30.300 -0.052 0.000 0.875 91 R HN 0.580 nan 8.270 nan 0.000 0.473 92 R N 0.405 120.806 120.500 -0.165 0.000 2.102 92 R HA 0.071 4.411 4.340 0.000 0.000 0.208 92 R C 1.975 178.303 176.300 0.046 0.000 1.131 92 R CA 0.850 56.887 56.100 -0.105 0.000 1.054 92 R CB -0.311 29.795 30.300 -0.324 0.000 0.954 92 R HN 0.092 nan 8.270 nan 0.000 0.465 93 Q N 0.734 120.526 119.800 -0.014 0.000 2.291 93 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 93 Q C -0.192 175.843 176.000 0.059 0.000 0.970 93 Q CA 0.888 56.716 55.803 0.042 0.000 0.876 93 Q CB -0.205 28.532 28.738 -0.002 0.000 0.935 93 Q HN 0.289 nan 8.270 nan 0.000 0.455 94 N N 0.010 118.687 118.700 -0.039 0.000 2.377 94 N HA -0.194 4.546 4.740 0.000 0.000 0.299 94 N C -0.916 174.420 175.510 -0.291 0.000 1.251 94 N CA 0.749 53.711 53.050 -0.147 0.000 1.130 94 N CB -0.323 38.038 38.487 -0.211 0.000 1.487 94 N HN 0.274 nan 8.380 nan 0.000 0.490 95 Y N -0.118 120.165 120.300 -0.028 0.000 2.690 95 Y HA -0.033 4.517 4.550 0.000 0.000 0.306 95 Y C 1.202 177.091 175.900 -0.017 0.000 0.927 95 Y CA 0.541 58.629 58.100 -0.022 0.000 1.039 95 Y CB -0.520 37.927 38.460 -0.022 0.000 1.437 95 Y HN 0.522 nan 8.280 nan 0.000 0.585 96 Q N 0.484 120.356 119.800 0.121 0.000 2.341 96 Q HA -0.418 3.922 4.340 0.000 0.000 0.431 96 Q C 1.049 177.093 176.000 0.074 0.000 0.591 96 Q CA 3.065 58.910 55.803 0.070 0.000 0.966 96 Q CB -1.902 26.860 28.738 0.041 0.000 2.454 96 Q HN 0.358 nan 8.270 nan 0.000 0.956 97 S N -0.386 115.350 115.700 0.059 0.000 2.628 97 S HA 0.466 4.936 4.470 0.000 0.000 0.246 97 S C 0.133 174.760 174.600 0.045 0.000 1.062 97 S CA 0.132 58.357 58.200 0.041 0.000 1.028 97 S CB 0.478 63.692 63.200 0.023 0.000 0.985 97 S HN 0.796 nan 8.310 nan 0.000 0.551 98 L N 2.034 123.293 121.223 0.060 0.000 3.291 98 L HA -0.154 4.186 4.340 0.000 0.000 0.659 98 L C -0.084 176.806 176.870 0.034 0.000 1.042 98 L CA -0.086 54.789 54.840 0.058 0.000 1.256 98 L CB -1.929 40.182 42.059 0.087 0.000 1.596 98 L HN 0.330 nan 8.230 nan 0.000 0.819 99 S N 0.586 116.301 115.700 0.025 0.000 2.798 99 S HA 0.715 5.185 4.470 0.000 0.000 0.312 99 S C 0.675 175.283 174.600 0.014 0.000 1.122 99 S CA -0.379 57.831 58.200 0.016 0.000 0.949 99 S CB 1.889 65.097 63.200 0.012 0.000 1.235 99 S HN 0.576 nan 8.310 nan 0.000 0.552 100 K N 0.117 120.523 120.400 0.010 0.000 2.374 100 K HA 0.386 4.706 4.320 0.000 0.000 0.202 100 K C 1.149 177.753 176.600 0.006 0.000 1.040 100 K CA 0.183 56.475 56.287 0.008 0.000 1.085 100 K CB 0.106 32.610 32.500 0.007 0.000 0.873 100 K HN 0.180 nan 8.250 nan 0.000 0.539 101 R N 0.259 120.762 120.500 0.006 0.000 2.009 101 R HA 0.294 4.634 4.340 0.000 0.000 0.213 101 R C 1.417 177.719 176.300 0.003 0.000 1.297 101 R CA 1.150 57.253 56.100 0.004 0.000 1.008 101 R CB -0.464 29.838 30.300 0.004 0.000 0.852 101 R HN 0.313 nan 8.270 nan 0.000 0.475 102 G N -1.119 107.683 108.800 0.004 0.000 3.069 102 G HA2 0.530 4.490 3.960 0.000 0.000 0.205 102 G HA3 0.530 4.490 3.960 0.000 0.000 0.205 102 G C -0.538 174.364 174.900 0.003 0.000 1.771 102 G CA 0.240 45.341 45.100 0.002 0.000 0.739 102 G HN 0.595 nan 8.290 nan 0.000 0.784 103 G N -1.415 107.387 108.800 0.003 0.000 2.355 103 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 103 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 103 G C -2.082 172.820 174.900 0.003 0.000 1.507 103 G CA -0.539 44.564 45.100 0.004 0.000 0.823 103 G HN 0.512 nan 8.290 nan 0.000 0.569 104 K N -1.028 119.374 120.400 0.004 0.000 2.439 104 K HA 0.972 5.292 4.320 0.000 0.000 0.260 104 K C -0.102 176.497 176.600 -0.001 0.000 1.032 104 K CA 0.211 56.500 56.287 0.003 0.000 0.882 104 K CB 2.306 34.810 32.500 0.007 0.000 1.420 104 K HN 1.382 nan 8.250 nan 0.000 0.455 105 A N 0.000 122.818 122.820 -0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 105 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486