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 1hnw_1_Q 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 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 1.471 121.869 120.400 -0.004 0.000 2.412 3 K HA 0.188 4.508 4.320 -0.000 0.000 0.281 3 K C 0.382 176.993 176.600 0.018 0.000 1.027 3 K CA -0.351 55.931 56.287 -0.007 0.000 0.989 3 K CB 0.934 33.423 32.500 -0.019 0.000 0.935 3 K HN 0.298 nan 8.250 nan 0.000 0.475 4 K N 2.189 122.615 120.400 0.043 0.000 2.448 4 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 4 K C -0.913 175.745 176.600 0.097 0.000 1.009 4 K CA -0.013 56.318 56.287 0.074 0.000 0.995 4 K CB 0.569 33.141 32.500 0.120 0.000 0.917 4 K HN 0.249 nan 8.250 nan 0.000 0.481 5 V N 6.250 126.183 119.914 0.032 0.000 2.555 5 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 5 V C -0.305 175.745 176.094 -0.073 0.000 1.038 5 V CA -0.877 61.421 62.300 -0.004 0.000 0.887 5 V CB 1.231 33.048 31.823 -0.009 0.000 0.991 5 V HN 0.653 nan 8.190 nan 0.000 0.434 6 L N 2.606 123.733 121.223 -0.159 0.000 2.350 6 L HA 0.719 5.059 4.340 -0.000 0.000 0.260 6 L C -0.354 176.402 176.870 -0.190 0.000 1.015 6 L CA -0.545 54.164 54.840 -0.218 0.000 0.821 6 L CB 2.794 44.599 42.059 -0.423 0.000 1.370 6 L HN 0.516 nan 8.230 nan 0.000 0.416 7 T N 0.503 114.971 114.554 -0.144 0.000 2.792 7 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 7 T C -0.049 174.589 174.700 -0.103 0.000 0.990 7 T CA -0.502 61.533 62.100 -0.109 0.000 0.960 7 T CB 1.875 70.704 68.868 -0.064 0.000 0.939 7 T HN 0.858 nan 8.240 nan 0.000 0.439 8 G N 1.036 109.773 108.800 -0.104 0.000 2.721 8 G HA2 0.651 4.611 3.960 -0.000 0.000 0.296 8 G HA3 0.651 4.611 3.960 -0.000 0.000 0.296 8 G C -1.661 173.194 174.900 -0.076 0.000 1.383 8 G CA -0.551 44.499 45.100 -0.083 0.000 0.788 8 G HN 0.669 nan 8.290 nan 0.000 0.500 9 V N -0.014 119.855 119.914 -0.075 0.000 2.581 9 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 9 V C 0.083 176.120 176.094 -0.094 0.000 1.041 9 V CA -0.750 61.508 62.300 -0.070 0.000 0.907 9 V CB 1.823 33.611 31.823 -0.059 0.000 0.994 9 V HN 0.526 nan 8.190 nan 0.000 0.442 10 V N 5.454 125.328 119.914 -0.067 0.000 2.381 10 V HA 0.045 4.165 4.120 -0.000 0.000 0.257 10 V C 1.056 177.104 176.094 -0.077 0.000 1.057 10 V CA 0.621 62.883 62.300 -0.064 0.000 1.013 10 V CB 1.139 32.953 31.823 -0.014 0.000 1.069 10 V HN 0.849 nan 8.190 nan 0.000 0.484 11 V N 2.156 121.980 119.914 -0.149 0.000 3.590 11 V HA 0.347 4.467 4.120 -0.000 0.000 0.265 11 V C 0.739 176.796 176.094 -0.061 0.000 1.239 11 V CA 0.752 62.950 62.300 -0.170 0.000 1.117 11 V CB 0.727 32.207 31.823 -0.571 0.000 0.818 11 V HN 0.645 nan 8.190 nan 0.000 0.451 12 S N -0.171 115.500 115.700 -0.047 0.000 2.575 12 S HA 0.542 5.012 4.470 -0.000 0.000 0.278 12 S C -0.609 174.000 174.600 0.016 0.000 1.139 12 S CA -0.264 57.940 58.200 0.006 0.000 0.954 12 S CB 1.919 65.130 63.200 0.019 0.000 1.054 12 S HN 0.413 nan 8.310 nan 0.000 0.483 13 D N 2.691 123.108 120.400 0.028 0.000 2.540 13 D HA 0.276 4.916 4.640 -0.000 0.000 0.229 13 D C 0.868 177.188 176.300 0.034 0.000 1.250 13 D CA 0.045 54.065 54.000 0.033 0.000 0.817 13 D CB 0.402 41.222 40.800 0.034 0.000 1.060 13 D HN 0.574 nan 8.370 nan 0.000 0.508 14 K N -0.344 120.077 120.400 0.034 0.000 2.515 14 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 14 K C 0.912 177.533 176.600 0.034 0.000 1.038 14 K CA 0.535 56.842 56.287 0.033 0.000 0.967 14 K CB 0.350 32.870 32.500 0.035 0.000 0.780 14 K HN 0.222 nan 8.250 nan 0.000 0.483 15 M N 0.149 119.772 119.600 0.039 0.000 2.649 15 M HA 0.171 4.651 4.480 -0.000 0.000 0.294 15 M C -0.326 176.002 176.300 0.046 0.000 1.206 15 M CA -0.598 54.728 55.300 0.043 0.000 0.928 15 M CB 1.623 34.253 32.600 0.049 0.000 1.571 15 M HN -0.133 nan 8.290 nan 0.000 0.501 16 Q N 0.581 120.412 119.800 0.051 0.000 2.257 16 Q HA 0.279 4.619 4.340 -0.000 0.000 0.255 16 Q C -0.540 175.507 176.000 0.078 0.000 0.920 16 Q CA -0.440 55.396 55.803 0.054 0.000 0.927 16 Q CB 1.079 29.846 28.738 0.049 0.000 1.229 16 Q HN 0.495 nan 8.270 nan 0.000 0.433 17 K N -0.160 120.282 120.400 0.070 0.000 3.104 17 K HA -0.202 4.118 4.320 -0.000 0.000 0.285 17 K C -0.681 175.994 176.600 0.126 0.000 1.136 17 K CA 1.064 57.398 56.287 0.078 0.000 0.842 17 K CB -1.565 31.029 32.500 0.156 0.000 1.217 17 K HN 0.659 nan 8.250 nan 0.000 0.467 18 T N -0.214 114.402 114.554 0.104 0.000 2.909 18 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 18 T C -0.484 174.256 174.700 0.068 0.000 1.073 18 T CA -0.578 61.589 62.100 0.110 0.000 0.999 18 T CB 2.591 71.526 68.868 0.113 0.000 1.098 18 T HN 0.147 nan 8.240 nan 0.000 0.477 19 V N -0.853 119.093 119.914 0.053 0.000 2.925 19 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 19 V C -0.481 175.620 176.094 0.012 0.000 1.104 19 V CA -0.937 61.379 62.300 0.027 0.000 0.954 19 V CB 1.929 33.758 31.823 0.011 0.000 1.022 19 V HN 0.855 nan 8.190 nan 0.000 0.427 20 T N 3.207 117.756 114.554 -0.010 0.000 2.762 20 T HA 0.554 4.904 4.350 -0.000 0.000 0.303 20 T C -0.101 174.552 174.700 -0.078 0.000 0.977 20 T CA -0.196 61.885 62.100 -0.033 0.000 0.961 20 T CB 0.822 69.660 68.868 -0.051 0.000 0.944 20 T HN 0.672 nan 8.240 nan 0.000 0.481 21 V N 4.647 124.530 119.914 -0.051 0.000 2.481 21 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 21 V C -0.002 176.055 176.094 -0.062 0.000 1.042 21 V CA -0.880 61.374 62.300 -0.076 0.000 0.928 21 V CB 1.513 33.282 31.823 -0.090 0.000 0.986 21 V HN 0.651 nan 8.190 nan 0.000 0.462 22 L N 6.973 128.129 121.223 -0.112 0.000 2.360 22 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 22 L C -0.219 176.630 176.870 -0.034 0.000 1.066 22 L CA 0.148 54.927 54.840 -0.101 0.000 0.929 22 L CB 0.966 42.892 42.059 -0.223 0.000 1.306 22 L HN 0.436 nan 8.230 nan 0.000 0.434 23 V N 4.261 124.198 119.914 0.039 0.000 2.508 23 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 23 V C 0.576 176.699 176.094 0.049 0.000 1.041 23 V CA -0.269 62.047 62.300 0.027 0.000 1.016 23 V CB 0.972 32.818 31.823 0.038 0.000 0.984 23 V HN 0.740 nan 8.190 nan 0.000 0.478 24 E N 5.093 125.309 120.200 0.028 0.000 2.250 24 E HA 0.680 5.030 4.350 -0.000 0.000 0.269 24 E C -0.305 176.331 176.600 0.060 0.000 1.018 24 E CA -0.903 55.524 56.400 0.045 0.000 0.873 24 E CB 1.429 31.148 29.700 0.031 0.000 1.134 24 E HN 0.674 nan 8.360 nan 0.000 0.403 25 R N 2.088 122.642 120.500 0.089 0.000 2.668 25 R HA 0.278 4.618 4.340 -0.000 0.000 0.272 25 R C -1.245 175.151 176.300 0.160 0.000 1.019 25 R CA -0.460 55.717 56.100 0.127 0.000 0.894 25 R CB 1.521 31.919 30.300 0.164 0.000 1.228 25 R HN 0.575 nan 8.270 nan 0.000 0.460 26 Q N 2.328 122.231 119.800 0.172 0.000 2.445 26 Q HA 0.658 4.998 4.340 -0.000 0.000 0.281 26 Q C -1.293 174.895 176.000 0.313 0.000 1.101 26 Q CA -0.923 54.955 55.803 0.125 0.000 0.833 26 Q CB 2.667 31.433 28.738 0.047 0.000 1.416 26 Q HN 0.596 nan 8.270 nan 0.000 0.451 27 F N -2.780 117.186 119.950 0.028 0.000 2.791 27 F HA 0.264 4.791 4.527 -0.000 0.000 0.322 27 F C -3.204 172.620 175.800 0.040 0.000 1.117 27 F CA -1.732 56.283 58.000 0.025 0.000 0.953 27 F CB 0.196 39.204 39.000 0.012 0.000 1.254 27 F HN 0.244 nan 8.300 nan 0.000 0.461 28 P HA 0.032 nan 4.420 nan 0.000 0.271 28 P C -0.631 176.839 177.300 0.284 0.000 1.216 28 P CA 0.359 63.562 63.100 0.172 0.000 0.771 28 P CB 0.706 32.498 31.700 0.154 0.000 0.864 29 H N 6.737 125.856 119.070 0.082 0.000 2.886 29 H HA 0.044 4.600 4.556 -0.000 0.000 0.329 29 H C -1.142 174.247 175.328 0.102 0.000 1.044 29 H CA -1.210 54.913 56.048 0.125 0.000 1.456 29 H CB 0.778 30.579 29.762 0.066 0.000 1.464 29 H HN 0.303 nan 8.280 nan 0.000 0.573 30 P HA -0.193 nan 4.420 nan 0.000 0.220 30 P C 1.159 178.449 177.300 -0.017 0.000 1.144 30 P CA 0.977 64.016 63.100 -0.101 0.000 0.800 30 P CB 0.488 32.062 31.700 -0.210 0.000 0.772 31 L N -3.257 118.037 121.223 0.118 0.000 2.730 31 L HA 0.267 4.606 4.340 -0.000 0.000 0.236 31 L C 2.038 178.894 176.870 -0.023 0.000 1.061 31 L CA 0.653 55.457 54.840 -0.059 0.000 0.898 31 L CB -0.497 41.349 42.059 -0.355 0.000 1.270 31 L HN -0.241 nan 8.230 nan 0.000 0.500 32 Y N -0.545 119.899 120.300 0.240 0.000 2.462 32 Y HA 0.361 4.911 4.550 -0.000 0.000 0.261 32 Y C 1.913 177.832 175.900 0.031 0.000 1.146 32 Y CA 0.023 58.103 58.100 -0.034 0.000 1.283 32 Y CB 0.357 38.607 38.460 -0.350 0.000 1.090 32 Y HN 0.271 nan 8.280 nan 0.000 0.526 33 G N 1.651 110.603 108.800 0.253 0.000 2.249 33 G HA2 -0.441 3.518 3.960 -0.000 0.000 0.269 33 G HA3 -0.441 3.518 3.960 -0.000 0.000 0.269 33 G C 0.451 175.427 174.900 0.126 0.000 0.979 33 G CA 0.997 46.200 45.100 0.172 0.000 0.644 33 G HN 0.482 nan 8.290 nan 0.000 0.546 34 K N 0.318 120.785 120.400 0.112 0.000 2.355 34 K HA 0.520 4.840 4.320 -0.000 0.000 0.270 34 K C 0.242 176.856 176.600 0.023 0.000 1.003 34 K CA -0.491 55.824 56.287 0.046 0.000 0.957 34 K CB 1.246 33.753 32.500 0.011 0.000 0.939 34 K HN 0.203 nan 8.250 nan 0.000 0.482 35 V N 5.240 125.144 119.914 -0.017 0.000 2.439 35 V HA 0.139 4.259 4.120 -0.000 0.000 0.271 35 V C 0.577 176.582 176.094 -0.149 0.000 1.040 35 V CA -0.340 61.914 62.300 -0.075 0.000 1.002 35 V CB -0.754 31.041 31.823 -0.047 0.000 1.000 35 V HN 0.799 nan 8.190 nan 0.000 0.477 36 I N 2.209 122.581 120.570 -0.331 0.000 2.822 36 I HA 0.716 4.886 4.170 -0.000 0.000 0.312 36 I C -0.383 175.493 176.117 -0.402 0.000 1.011 36 I CA -0.956 60.147 61.300 -0.329 0.000 1.105 36 I CB 1.844 39.639 38.000 -0.342 0.000 1.291 36 I HN 0.521 nan 8.210 nan 0.000 0.474 37 K N 3.561 123.834 120.400 -0.212 0.000 2.345 37 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 37 K C -1.154 175.426 176.600 -0.033 0.000 0.934 37 K CA -0.663 55.557 56.287 -0.112 0.000 0.801 37 K CB 2.153 34.626 32.500 -0.046 0.000 1.137 37 K HN 0.792 nan 8.250 nan 0.000 0.424 38 R N 0.629 121.162 120.500 0.056 0.000 2.960 38 R HA 0.521 4.861 4.340 -0.000 0.000 0.249 38 R C -1.221 175.144 176.300 0.108 0.000 1.192 38 R CA -0.297 55.874 56.100 0.118 0.000 1.035 38 R CB 1.820 32.266 30.300 0.243 0.000 1.234 38 R HN 0.857 nan 8.270 nan 0.000 0.493 39 S N -0.349 115.410 115.700 0.097 0.000 2.656 39 S HA 0.661 5.131 4.470 -0.000 0.000 0.273 39 S C -1.569 173.062 174.600 0.051 0.000 1.168 39 S CA -0.949 57.297 58.200 0.077 0.000 0.817 39 S CB 1.948 65.188 63.200 0.068 0.000 1.146 39 S HN 0.547 nan 8.310 nan 0.000 0.475 40 K N 0.204 120.618 120.400 0.024 0.000 2.569 40 K HA 0.367 4.687 4.320 -0.000 0.000 0.259 40 K C -2.006 174.519 176.600 -0.125 0.000 0.932 40 K CA -0.515 55.726 56.287 -0.077 0.000 0.833 40 K CB 1.660 34.068 32.500 -0.154 0.000 1.340 40 K HN 0.711 nan 8.250 nan 0.000 0.429 41 K N 2.970 123.261 120.400 -0.182 0.000 2.211 41 K HA 0.292 4.612 4.320 -0.000 0.000 0.275 41 K C -1.266 175.181 176.600 -0.255 0.000 1.024 41 K CA -0.535 55.664 56.287 -0.147 0.000 0.887 41 K CB 0.805 33.245 32.500 -0.101 0.000 1.084 41 K HN 0.339 nan 8.250 nan 0.000 0.463 42 Y N 1.878 122.113 120.300 -0.108 0.000 2.377 42 Y HA 0.292 4.842 4.550 -0.000 0.000 0.339 42 Y C 0.029 175.905 175.900 -0.040 0.000 1.011 42 Y CA -0.925 57.122 58.100 -0.089 0.000 1.093 42 Y CB 1.286 39.598 38.460 -0.246 0.000 1.201 42 Y HN 0.251 nan 8.280 nan 0.000 0.455 43 L N 4.004 125.330 121.223 0.171 0.000 2.268 43 L HA 0.544 4.884 4.340 -0.000 0.000 0.289 43 L C 0.093 177.064 176.870 0.170 0.000 1.064 43 L CA -0.593 54.323 54.840 0.127 0.000 0.824 43 L CB 0.272 42.391 42.059 0.101 0.000 1.202 43 L HN 0.718 nan 8.230 nan 0.000 0.433 44 A N 2.510 125.402 122.820 0.120 0.000 2.310 44 A HA 0.361 4.681 4.320 -0.000 0.000 0.299 44 A C -0.656 177.011 177.584 0.138 0.000 1.147 44 A CA -0.470 51.640 52.037 0.121 0.000 0.818 44 A CB 0.455 19.461 19.000 0.010 0.000 1.096 44 A HN 0.718 nan 8.150 nan 0.000 0.495 45 H N 1.011 120.110 119.070 0.048 0.000 2.668 45 H HA 0.447 5.003 4.556 -0.000 0.000 0.303 45 H C -1.206 174.149 175.328 0.046 0.000 1.074 45 H CA -0.163 55.911 56.048 0.044 0.000 1.406 45 H CB 0.849 30.636 29.762 0.042 0.000 1.442 45 H HN 0.533 nan 8.280 nan 0.000 0.482 46 D N 6.519 126.764 120.400 -0.259 0.000 2.404 46 D HA 0.239 4.879 4.640 -0.000 0.000 0.267 46 D C -2.087 174.051 176.300 -0.271 0.000 1.194 46 D CA -2.426 51.468 54.000 -0.176 0.000 0.910 46 D CB 1.380 42.219 40.800 0.066 0.000 1.090 46 D HN 0.340 nan 8.370 nan 0.000 0.511 47 P HA -0.127 nan 4.420 nan 0.000 0.214 47 P C 0.435 177.690 177.300 -0.074 0.000 1.163 47 P CA 1.198 64.158 63.100 -0.233 0.000 0.889 47 P CB 0.231 31.835 31.700 -0.161 0.000 0.790 48 E N -0.169 119.999 120.200 -0.054 0.000 2.505 48 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 48 E C -0.011 176.568 176.600 -0.035 0.000 1.111 48 E CA 0.031 56.407 56.400 -0.039 0.000 0.887 48 E CB -0.646 29.021 29.700 -0.055 0.000 0.913 48 E HN 0.215 nan 8.360 nan 0.000 0.517 49 E N 0.403 120.594 120.200 -0.015 0.000 2.325 49 E HA -0.310 4.040 4.350 -0.000 0.000 0.232 49 E C 0.782 177.370 176.600 -0.020 0.000 1.276 49 E CA 0.910 57.312 56.400 0.004 0.000 0.717 49 E CB -0.856 28.845 29.700 0.003 0.000 1.192 49 E HN 0.428 nan 8.360 nan 0.000 0.380 50 K N -0.483 119.883 120.400 -0.058 0.000 1.997 50 K HA -0.065 4.255 4.320 -0.000 0.000 0.212 50 K C 0.321 176.802 176.600 -0.198 0.000 1.033 50 K CA 0.539 56.701 56.287 -0.208 0.000 0.950 50 K CB -0.045 32.187 32.500 -0.446 0.000 0.751 50 K HN 0.050 nan 8.250 nan 0.000 0.444 51 Y N 2.645 122.929 120.300 -0.028 0.000 2.944 51 Y HA -0.119 4.431 4.550 -0.000 0.000 0.340 51 Y C 0.145 176.034 175.900 -0.018 0.000 1.275 51 Y CA 0.505 58.591 58.100 -0.023 0.000 1.590 51 Y CB 0.015 38.460 38.460 -0.025 0.000 1.218 51 Y HN 0.068 nan 8.280 nan 0.000 0.576 52 K N 3.018 123.474 120.400 0.092 0.000 2.156 52 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 52 K C -0.889 175.744 176.600 0.054 0.000 0.955 52 K CA -1.460 54.859 56.287 0.054 0.000 0.855 52 K CB 1.511 34.023 32.500 0.019 0.000 1.101 52 K HN 0.400 nan 8.250 nan 0.000 0.434 53 L N 1.934 123.180 121.223 0.038 0.000 2.700 53 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 53 L C 0.780 177.664 176.870 0.023 0.000 1.176 53 L CA 1.715 56.571 54.840 0.027 0.000 0.961 53 L CB -0.975 41.099 42.059 0.025 0.000 1.249 53 L HN 0.991 nan 8.230 nan 0.000 0.487 54 G N 2.895 111.705 108.800 0.018 0.000 2.367 54 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.181 54 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.181 54 G C -0.025 174.886 174.900 0.018 0.000 1.000 54 G CA -0.016 45.093 45.100 0.016 0.000 0.693 54 G HN 0.627 nan 8.290 nan 0.000 0.480 55 D N 0.546 120.966 120.400 0.032 0.000 2.329 55 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 55 D C 0.326 176.639 176.300 0.021 0.000 1.111 55 D CA -0.117 53.910 54.000 0.044 0.000 0.941 55 D CB 2.263 43.125 40.800 0.103 0.000 1.169 55 D HN 0.086 nan 8.370 nan 0.000 0.441 56 V N 1.147 121.072 119.914 0.019 0.000 2.472 56 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 56 V C 0.355 176.444 176.094 -0.009 0.000 1.037 56 V CA -0.438 61.857 62.300 -0.007 0.000 0.908 56 V CB 1.600 33.419 31.823 -0.005 0.000 0.985 56 V HN 0.479 nan 8.190 nan 0.000 0.454 57 V N 1.800 121.681 119.914 -0.055 0.000 3.188 57 V HA 0.687 4.806 4.120 -0.000 0.000 0.305 57 V C -0.849 175.177 176.094 -0.114 0.000 1.232 57 V CA -0.973 61.273 62.300 -0.090 0.000 1.043 57 V CB 2.253 33.952 31.823 -0.207 0.000 1.068 57 V HN 0.775 nan 8.190 nan 0.000 0.439 58 E N 1.772 121.903 120.200 -0.114 0.000 2.204 58 E HA 0.589 4.939 4.350 -0.000 0.000 0.276 58 E C -1.235 175.279 176.600 -0.144 0.000 0.974 58 E CA -0.806 55.529 56.400 -0.109 0.000 0.815 58 E CB 2.166 31.828 29.700 -0.062 0.000 1.119 58 E HN 0.497 nan 8.360 nan 0.000 0.393 59 I N 2.602 123.074 120.570 -0.163 0.000 2.648 59 I HA 0.388 4.558 4.170 -0.000 0.000 0.304 59 I C -0.118 175.996 176.117 -0.005 0.000 1.009 59 I CA -0.857 60.356 61.300 -0.143 0.000 1.114 59 I CB 1.495 39.273 38.000 -0.370 0.000 1.293 59 I HN 0.458 nan 8.210 nan 0.000 0.449 60 I N 3.484 124.146 120.570 0.153 0.000 2.498 60 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 60 I C 0.156 176.414 176.117 0.235 0.000 1.032 60 I CA -0.646 60.756 61.300 0.169 0.000 1.073 60 I CB 1.853 39.888 38.000 0.059 0.000 1.251 60 I HN 0.667 nan 8.210 nan 0.000 0.426 61 E N 4.922 125.190 120.200 0.112 0.000 2.498 61 E HA 0.156 4.506 4.350 -0.000 0.000 0.252 61 E C -0.931 175.505 176.600 -0.272 0.000 1.025 61 E CA 0.370 56.556 56.400 -0.357 0.000 0.938 61 E CB 0.604 30.196 29.700 -0.180 0.000 0.947 61 E HN 0.565 nan 8.360 nan 0.000 0.478 62 S N 3.654 119.128 115.700 -0.375 0.000 2.811 62 S HA 0.412 4.882 4.470 -0.000 0.000 0.311 62 S C -0.634 173.858 174.600 -0.180 0.000 1.152 62 S CA -0.924 57.163 58.200 -0.187 0.000 0.864 62 S CB 1.383 64.529 63.200 -0.090 0.000 1.226 62 S HN 0.566 nan 8.310 nan 0.000 0.541 63 R N 1.423 121.859 120.500 -0.107 0.000 2.438 63 R HA 0.253 4.593 4.340 -0.000 0.000 0.287 63 R C -2.703 173.540 176.300 -0.094 0.000 1.077 63 R CA -1.417 54.629 56.100 -0.091 0.000 1.034 63 R CB -0.158 30.106 30.300 -0.061 0.000 0.993 63 R HN 0.271 nan 8.270 nan 0.000 0.459 64 P HA -0.107 nan 4.420 nan 0.000 0.263 64 P C -0.089 177.160 177.300 -0.084 0.000 1.168 64 P CA 0.718 63.771 63.100 -0.078 0.000 0.759 64 P CB 0.324 31.988 31.700 -0.060 0.000 0.782 65 I N 0.211 120.726 120.570 -0.093 0.000 4.592 65 I HA 0.100 4.270 4.170 -0.000 0.000 0.329 65 I C 0.285 176.339 176.117 -0.106 0.000 1.309 65 I CA 0.193 61.407 61.300 -0.144 0.000 1.243 65 I CB 0.475 38.321 38.000 -0.256 0.000 1.241 65 I HN 0.412 nan 8.210 nan 0.000 0.434 66 S N 0.657 116.321 115.700 -0.059 0.000 2.614 66 S HA 0.184 4.654 4.470 -0.000 0.000 0.280 66 S C -0.788 173.805 174.600 -0.011 0.000 1.111 66 S CA -1.014 57.167 58.200 -0.032 0.000 0.847 66 S CB 1.536 64.722 63.200 -0.023 0.000 1.079 66 S HN 0.162 nan 8.310 nan 0.000 0.452 67 K N 1.351 121.748 120.400 -0.005 0.000 2.437 67 K HA 0.039 4.359 4.320 -0.000 0.000 0.277 67 K C 0.315 176.923 176.600 0.014 0.000 1.073 67 K CA 0.752 57.041 56.287 0.002 0.000 1.105 67 K CB -0.130 32.372 32.500 0.003 0.000 0.881 67 K HN 0.930 nan 8.250 nan 0.000 0.475 68 R N 2.966 123.479 120.500 0.022 0.000 2.920 68 R HA -0.158 4.182 4.340 -0.000 0.000 0.282 68 R C -1.685 174.651 176.300 0.060 0.000 0.954 68 R CA 1.322 57.445 56.100 0.039 0.000 0.659 68 R CB -1.287 29.031 30.300 0.029 0.000 1.559 68 R HN 0.868 nan 8.270 nan 0.000 0.443 69 K N 2.057 122.504 120.400 0.077 0.000 2.104 69 K HA 0.092 4.412 4.320 -0.000 0.000 0.392 69 K C -1.157 175.479 176.600 0.060 0.000 1.692 69 K CA -0.577 55.771 56.287 0.103 0.000 1.183 69 K CB 0.282 32.819 32.500 0.063 0.000 1.399 69 K HN 0.371 nan 8.250 nan 0.000 0.464 70 R N 2.463 123.015 120.500 0.086 0.000 2.668 70 R HA 0.360 4.700 4.340 -0.000 0.000 0.435 70 R C -1.396 174.696 176.300 -0.348 0.000 1.059 70 R CA -0.087 55.936 56.100 -0.127 0.000 1.073 70 R CB 0.412 30.586 30.300 -0.209 0.000 1.401 70 R HN 0.200 nan 8.270 nan 0.000 0.590 71 F N -0.457 119.517 119.950 0.040 0.000 2.569 71 F HA 0.541 5.068 4.527 -0.000 0.000 0.312 71 F C 0.234 176.045 175.800 0.020 0.000 1.109 71 F CA -0.815 57.188 58.000 0.006 0.000 0.919 71 F CB 1.810 40.793 39.000 -0.028 0.000 1.211 71 F HN -0.274 nan 8.300 nan 0.000 0.446 72 R N 1.191 121.802 120.500 0.184 0.000 2.732 72 R HA 0.696 5.036 4.340 -0.000 0.000 0.278 72 R C -1.287 175.028 176.300 0.024 0.000 0.976 72 R CA -1.191 54.978 56.100 0.115 0.000 0.963 72 R CB 2.108 32.468 30.300 0.099 0.000 1.150 72 R HN 0.354 nan 8.270 nan 0.000 0.478 73 V N 4.594 124.460 119.914 -0.080 0.000 2.364 73 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 73 V C 1.699 177.697 176.094 -0.160 0.000 1.075 73 V CA 0.264 62.398 62.300 -0.276 0.000 1.033 73 V CB 0.083 31.483 31.823 -0.705 0.000 1.116 73 V HN 0.777 nan 8.190 nan 0.000 0.488 74 L N 4.904 126.071 121.223 -0.092 0.000 1.955 74 L HA -0.040 4.300 4.340 -0.000 0.000 0.213 74 L C 1.391 178.276 176.870 0.024 0.000 1.072 74 L CA 1.785 56.615 54.840 -0.017 0.000 0.755 74 L CB 0.129 42.179 42.059 -0.015 0.000 0.888 74 L HN 0.825 nan 8.230 nan 0.000 0.432 75 R N -1.603 118.902 120.500 0.007 0.000 2.733 75 R HA 0.404 4.744 4.340 -0.000 0.000 0.272 75 R C -1.432 174.940 176.300 0.121 0.000 1.029 75 R CA -0.890 55.274 56.100 0.107 0.000 0.888 75 R CB 1.115 31.458 30.300 0.070 0.000 1.251 75 R HN 0.094 nan 8.270 nan 0.000 0.464 76 L N 1.743 123.099 121.223 0.222 0.000 2.375 76 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 76 L C -0.193 176.726 176.870 0.081 0.000 1.107 76 L CA -0.459 54.497 54.840 0.194 0.000 0.806 76 L CB 1.760 43.944 42.059 0.209 0.000 1.146 76 L HN 0.671 nan 8.230 nan 0.000 0.447 77 V N 2.449 122.394 119.914 0.052 0.000 2.806 77 V HA 0.177 4.297 4.120 -0.000 0.000 0.239 77 V C -0.188 175.920 176.094 0.023 0.000 1.113 77 V CA 0.668 62.983 62.300 0.025 0.000 1.137 77 V CB 0.116 31.942 31.823 0.006 0.000 0.865 77 V HN 0.931 nan 8.190 nan 0.000 0.482 78 E N -0.721 119.495 120.200 0.026 0.000 2.388 78 E HA 0.451 4.801 4.350 -0.000 0.000 0.289 78 E C -0.927 175.688 176.600 0.025 0.000 0.944 78 E CA -0.315 56.097 56.400 0.020 0.000 0.792 78 E CB 1.682 31.389 29.700 0.012 0.000 1.239 78 E HN 0.003 nan 8.360 nan 0.000 0.412 79 S N 1.826 117.539 115.700 0.022 0.000 2.645 79 S HA 0.636 5.106 4.470 -0.000 0.000 0.266 79 S C 0.594 175.203 174.600 0.016 0.000 1.258 79 S CA 0.563 58.777 58.200 0.022 0.000 0.990 79 S CB 0.554 63.762 63.200 0.014 0.000 0.967 79 S HN 1.299 nan 8.310 nan 0.000 0.556 80 G N 1.952 110.762 108.800 0.016 0.000 2.695 80 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.308 80 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.308 80 G C -0.199 174.708 174.900 0.011 0.000 0.080 80 G CA 0.767 45.875 45.100 0.013 0.000 1.200 80 G HN 1.196 nan 8.290 nan 0.000 0.575 81 R N 1.643 122.150 120.500 0.012 0.000 2.569 81 R HA 0.123 4.463 4.340 -0.000 0.000 0.178 81 R C 0.827 177.135 176.300 0.013 0.000 1.321 81 R CA -0.782 55.325 56.100 0.011 0.000 0.800 81 R CB -0.768 29.538 30.300 0.009 0.000 1.425 81 R HN 0.287 nan 8.270 nan 0.000 0.423 82 M N 1.113 120.722 119.600 0.015 0.000 2.446 82 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 82 M C 1.395 177.709 176.300 0.023 0.000 1.066 82 M CA 1.472 56.784 55.300 0.021 0.000 1.087 82 M CB -0.887 31.724 32.600 0.020 0.000 1.406 82 M HN 0.605 nan 8.290 nan 0.000 0.459 83 D N 0.732 121.142 120.400 0.018 0.000 2.158 83 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 83 D C 2.021 178.336 176.300 0.024 0.000 0.995 83 D CA 1.348 55.358 54.000 0.018 0.000 0.846 83 D CB -0.769 40.039 40.800 0.013 0.000 0.941 83 D HN 0.382 nan 8.370 nan 0.000 0.456 84 L N 0.204 121.442 121.223 0.024 0.000 2.131 84 L HA -0.076 4.263 4.340 -0.000 0.000 0.206 84 L C 2.792 179.693 176.870 0.051 0.000 1.087 84 L CA 0.358 55.215 54.840 0.029 0.000 0.767 84 L CB -0.045 42.022 42.059 0.014 0.000 0.917 84 L HN -0.054 nan 8.230 nan 0.000 0.441 85 V N -0.442 119.502 119.914 0.050 0.000 2.490 85 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 85 V C 2.461 178.626 176.094 0.119 0.000 1.061 85 V CA 1.310 63.663 62.300 0.088 0.000 1.064 85 V CB -0.426 31.436 31.823 0.064 0.000 0.670 85 V HN 0.401 nan 8.190 nan 0.000 0.461 86 E N 0.698 120.937 120.200 0.066 0.000 2.017 86 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 86 E C 2.220 178.842 176.600 0.037 0.000 0.997 86 E CA 1.309 57.734 56.400 0.041 0.000 0.804 86 E CB -0.413 29.300 29.700 0.023 0.000 0.757 86 E HN 0.561 nan 8.360 nan 0.000 0.448 87 K N -0.174 120.254 120.400 0.047 0.000 2.107 87 K HA -0.242 4.078 4.320 -0.000 0.000 0.211 87 K C 2.250 178.880 176.600 0.050 0.000 1.049 87 K CA 1.809 58.121 56.287 0.041 0.000 0.927 87 K CB -0.414 32.118 32.500 0.053 0.000 0.714 87 K HN 0.128 nan 8.250 nan 0.000 0.452 88 Y N 1.530 121.807 120.300 -0.038 0.000 2.092 88 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 88 Y C 1.934 177.783 175.900 -0.085 0.000 1.126 88 Y CA 1.334 59.399 58.100 -0.059 0.000 1.111 88 Y CB -0.509 37.924 38.460 -0.045 0.000 0.987 88 Y HN -0.093 nan 8.280 nan 0.000 0.489 89 L N -0.081 121.072 121.223 -0.117 0.000 1.997 89 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 89 L C 2.535 179.266 176.870 -0.233 0.000 1.074 89 L CA 2.082 56.796 54.840 -0.210 0.000 0.763 89 L CB -0.871 41.165 42.059 -0.037 0.000 0.890 89 L HN 0.341 nan 8.230 nan 0.000 0.434 90 I N -0.757 119.730 120.570 -0.138 0.000 2.151 90 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 90 I C 2.880 178.895 176.117 -0.169 0.000 1.080 90 I CA 1.304 62.535 61.300 -0.115 0.000 1.339 90 I CB -0.427 37.538 38.000 -0.059 0.000 1.039 90 I HN 0.281 nan 8.210 nan 0.000 0.409 91 R N 0.940 121.309 120.500 -0.218 0.000 2.103 91 R HA -0.257 4.083 4.340 -0.000 0.000 0.242 91 R C 2.512 178.487 176.300 -0.541 0.000 1.142 91 R CA 2.006 57.944 56.100 -0.270 0.000 0.960 91 R CB -0.289 29.853 30.300 -0.264 0.000 0.858 91 R HN 0.318 nan 8.270 nan 0.000 0.439 92 R N 0.510 120.610 120.500 -0.666 0.000 2.070 92 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 92 R C 2.263 178.345 176.300 -0.362 0.000 1.138 92 R CA 2.142 57.808 56.100 -0.723 0.000 0.936 92 R CB -0.425 29.519 30.300 -0.594 0.000 0.839 92 R HN 0.306 nan 8.270 nan 0.000 0.429 93 Q N 0.035 119.699 119.800 -0.227 0.000 2.268 93 Q HA -0.197 4.143 4.340 -0.000 0.000 0.210 93 Q C 1.488 177.471 176.000 -0.028 0.000 0.988 93 Q CA 1.919 57.663 55.803 -0.100 0.000 0.883 93 Q CB -0.001 28.688 28.738 -0.082 0.000 0.911 93 Q HN 0.437 nan 8.270 nan 0.000 0.430 94 N N -0.949 117.746 118.700 -0.008 0.000 2.216 94 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 94 N C 1.276 176.917 175.510 0.219 0.000 1.017 94 N CA 0.891 54.000 53.050 0.098 0.000 0.861 94 N CB -0.233 38.330 38.487 0.126 0.000 0.986 94 N HN 0.330 nan 8.380 nan 0.000 0.428 95 Y N 1.818 122.090 120.300 -0.046 0.000 2.193 95 Y HA -0.105 4.445 4.550 -0.000 0.000 0.285 95 Y C 2.378 178.260 175.900 -0.029 0.000 1.166 95 Y CA 0.609 58.686 58.100 -0.037 0.000 1.181 95 Y CB -0.940 37.493 38.460 -0.045 0.000 0.976 95 Y HN 0.152 nan 8.280 nan 0.000 0.520 96 Q N 1.023 120.908 119.800 0.142 0.000 2.585 96 Q HA -0.123 4.217 4.340 -0.000 0.000 0.219 96 Q C 1.185 177.212 176.000 0.045 0.000 0.984 96 Q CA 1.199 57.042 55.803 0.066 0.000 0.915 96 Q CB 0.029 28.786 28.738 0.032 0.000 0.967 96 Q HN 0.654 nan 8.270 nan 0.000 0.530 97 S N -0.766 114.964 115.700 0.051 0.000 3.609 97 S HA 0.112 4.582 4.470 -0.000 0.000 0.182 97 S C 0.395 175.000 174.600 0.008 0.000 0.942 97 S CA 0.146 58.361 58.200 0.025 0.000 1.310 97 S CB -0.878 62.337 63.200 0.025 0.000 1.020 97 S HN 0.257 nan 8.310 nan 0.000 0.841 98 L N 2.500 123.723 121.223 0.000 0.000 6.763 98 L HA 0.004 4.344 4.340 -0.000 0.000 0.442 98 L C 0.531 177.379 176.870 -0.037 0.000 1.594 98 L CA 0.781 55.608 54.840 -0.022 0.000 0.600 98 L CB -2.264 39.773 42.059 -0.038 0.000 1.373 98 L HN 0.754 nan 8.230 nan 0.000 0.444 99 S N -0.850 114.836 115.700 -0.024 0.000 4.696 99 S HA 0.231 4.701 4.470 -0.000 0.000 0.185 99 S C 1.106 175.696 174.600 -0.017 0.000 1.139 99 S CA -0.061 58.124 58.200 -0.025 0.000 1.227 99 S CB 0.264 63.451 63.200 -0.021 0.000 1.682 99 S HN 0.422 nan 8.310 nan 0.000 0.551 100 K N -0.286 120.107 120.400 -0.010 0.000 2.558 100 K HA 0.417 4.737 4.320 -0.000 0.000 0.215 100 K C 1.117 177.714 176.600 -0.005 0.000 1.298 100 K CA -0.258 56.025 56.287 -0.008 0.000 1.008 100 K CB 0.923 33.420 32.500 -0.006 0.000 1.073 100 K HN 0.096 nan 8.250 nan 0.000 0.606 101 R N -0.231 120.267 120.500 -0.004 0.000 3.069 101 R HA 0.369 4.709 4.340 -0.000 0.000 0.141 101 R C 0.379 176.678 176.300 -0.002 0.000 1.845 101 R CA 0.857 56.956 56.100 -0.002 0.000 1.419 101 R CB 0.396 30.696 30.300 0.001 0.000 1.346 101 R HN 0.172 nan 8.270 nan 0.000 0.467 102 G N -0.740 108.060 108.800 0.001 0.000 2.326 102 G HA2 0.324 4.284 3.960 -0.000 0.000 0.413 102 G HA3 0.324 4.284 3.960 -0.000 0.000 0.413 102 G C -1.248 173.656 174.900 0.006 0.000 1.444 102 G CA -0.473 44.629 45.100 0.002 0.000 1.002 102 G HN 0.545 nan 8.290 nan 0.000 0.649 103 G N 0.477 109.282 108.800 0.009 0.000 2.719 103 G HA2 0.713 4.673 3.960 -0.000 0.000 0.298 103 G HA3 0.713 4.673 3.960 -0.000 0.000 0.298 103 G C 0.056 174.962 174.900 0.010 0.000 1.433 103 G CA -0.334 44.772 45.100 0.011 0.000 1.034 103 G HN 0.697 nan 8.290 nan 0.000 0.517 104 K N -0.337 120.067 120.400 0.006 0.000 2.567 104 K HA 0.099 4.419 4.320 -0.000 0.000 0.187 104 K C 0.552 177.155 176.600 0.005 0.000 1.171 104 K CA 1.422 57.712 56.287 0.004 0.000 0.959 104 K CB -0.484 32.018 32.500 0.002 0.000 0.680 104 K HN 1.873 nan 8.250 nan 0.000 0.821 105 A N 0.000 122.822 122.820 0.003 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.003 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486