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 2wdm_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 1.401 121.802 120.400 0.001 0.000 2.419 3 K HA 0.164 4.484 4.320 0.000 0.000 0.282 3 K C 0.471 177.088 176.600 0.028 0.000 1.056 3 K CA -0.297 55.991 56.287 0.002 0.000 1.035 3 K CB 0.560 33.054 32.500 -0.010 0.000 0.921 3 K HN 0.276 nan 8.250 nan 0.000 0.472 4 K N 2.057 122.489 120.400 0.053 0.000 2.559 4 K HA -0.032 4.288 4.320 0.000 0.000 0.279 4 K C -0.741 175.920 176.600 0.101 0.000 0.967 4 K CA 0.294 56.631 56.287 0.084 0.000 1.000 4 K CB 0.505 33.090 32.500 0.141 0.000 0.890 4 K HN 0.284 nan 8.250 nan 0.000 0.501 5 V N 5.179 125.119 119.914 0.043 0.000 2.876 5 V HA 0.555 4.675 4.120 0.000 0.000 0.312 5 V C -0.418 175.633 176.094 -0.073 0.000 1.085 5 V CA -0.949 61.356 62.300 0.008 0.000 0.945 5 V CB 1.622 33.443 31.823 -0.003 0.000 1.017 5 V HN 0.672 nan 8.190 nan 0.000 0.428 6 L N 2.322 123.458 121.223 -0.145 0.000 2.359 6 L HA 0.852 5.192 4.340 0.000 0.000 0.256 6 L C -0.519 176.237 176.870 -0.189 0.000 1.026 6 L CA -0.623 54.077 54.840 -0.233 0.000 0.828 6 L CB 2.982 44.746 42.059 -0.492 0.000 1.406 6 L HN 0.809 nan 8.230 nan 0.000 0.413 7 T N -1.623 112.831 114.554 -0.168 0.000 2.879 7 T HA 0.842 5.192 4.350 0.000 0.000 0.290 7 T C -0.433 174.196 174.700 -0.118 0.000 0.993 7 T CA -0.592 61.435 62.100 -0.120 0.000 0.975 7 T CB 1.988 70.812 68.868 -0.074 0.000 0.981 7 T HN 0.916 nan 8.240 nan 0.000 0.439 8 G N 1.002 109.736 108.800 -0.109 0.000 2.645 8 G HA2 0.602 4.562 3.960 0.000 0.000 0.292 8 G HA3 0.602 4.562 3.960 0.000 0.000 0.292 8 G C -1.632 173.227 174.900 -0.069 0.000 1.415 8 G CA -0.771 44.274 45.100 -0.091 0.000 0.785 8 G HN 0.875 nan 8.290 nan 0.000 0.483 9 V N 0.355 120.232 119.914 -0.062 0.000 2.472 9 V HA 0.460 4.580 4.120 0.000 0.000 0.290 9 V C 0.402 176.465 176.094 -0.052 0.000 1.037 9 V CA -0.757 61.518 62.300 -0.042 0.000 0.908 9 V CB 1.487 33.293 31.823 -0.029 0.000 0.985 9 V HN 0.598 nan 8.190 nan 0.000 0.454 10 V N 5.387 125.287 119.914 -0.023 0.000 2.479 10 V HA 0.087 4.207 4.120 0.000 0.000 0.281 10 V C 1.018 177.110 176.094 -0.004 0.000 1.031 10 V CA 0.343 62.635 62.300 -0.014 0.000 1.038 10 V CB 1.056 32.892 31.823 0.021 0.000 0.981 10 V HN 0.860 nan 8.190 nan 0.000 0.478 11 V N 1.171 121.071 119.914 -0.022 0.000 3.578 11 V HA 0.510 4.630 4.120 0.000 0.000 0.290 11 V C 0.475 176.630 176.094 0.102 0.000 1.376 11 V CA 0.551 62.870 62.300 0.031 0.000 1.083 11 V CB 0.411 32.160 31.823 -0.124 0.000 0.911 11 V HN 0.818 nan 8.190 nan 0.000 0.433 12 S N 1.318 117.058 115.700 0.067 0.000 2.586 12 S HA 0.329 4.799 4.470 0.000 0.000 0.296 12 S C -0.813 173.823 174.600 0.059 0.000 1.120 12 S CA 0.186 58.432 58.200 0.078 0.000 0.927 12 S CB 1.617 64.876 63.200 0.100 0.000 1.114 12 S HN 0.685 nan 8.310 nan 0.000 0.453 13 D N 3.067 123.501 120.400 0.057 0.000 2.503 13 D HA 0.118 4.758 4.640 0.000 0.000 0.218 13 D C 0.008 176.337 176.300 0.048 0.000 1.183 13 D CA -0.336 53.695 54.000 0.052 0.000 0.827 13 D CB 0.080 40.912 40.800 0.053 0.000 1.034 13 D HN 0.531 nan 8.370 nan 0.000 0.510 14 K N 0.775 121.205 120.400 0.049 0.000 3.277 14 K HA 0.209 4.529 4.320 0.000 0.000 0.291 14 K C 0.196 176.822 176.600 0.043 0.000 0.994 14 K CA 0.334 56.648 56.287 0.044 0.000 1.147 14 K CB -0.167 32.360 32.500 0.045 0.000 1.185 14 K HN 0.214 nan 8.250 nan 0.000 0.422 15 M N 0.561 120.188 119.600 0.045 0.000 2.433 15 M HA 0.147 4.627 4.480 0.000 0.000 0.290 15 M C -0.948 175.380 176.300 0.047 0.000 1.173 15 M CA -0.667 54.661 55.300 0.047 0.000 0.905 15 M CB 2.882 35.514 32.600 0.053 0.000 1.692 15 M HN 0.077 nan 8.290 nan 0.000 0.462 16 Q N 2.663 122.491 119.800 0.047 0.000 2.271 16 Q HA 0.121 4.461 4.340 0.000 0.000 0.273 16 Q C -0.347 175.690 176.000 0.062 0.000 1.051 16 Q CA 0.390 56.221 55.803 0.048 0.000 0.901 16 Q CB 0.234 28.999 28.738 0.045 0.000 1.174 16 Q HN 0.511 nan 8.270 nan 0.000 0.385 17 K N 0.353 120.783 120.400 0.050 0.000 3.088 17 K HA -0.197 4.123 4.320 0.000 0.000 0.273 17 K C -0.637 175.994 176.600 0.053 0.000 1.111 17 K CA 0.878 57.188 56.287 0.040 0.000 0.803 17 K CB -1.471 31.088 32.500 0.099 0.000 1.226 17 K HN 0.641 nan 8.250 nan 0.000 0.485 18 T N -0.735 113.854 114.554 0.058 0.000 2.843 18 T HA 0.650 5.000 4.350 0.000 0.000 0.302 18 T C -0.764 173.968 174.700 0.053 0.000 1.232 18 T CA -0.368 61.776 62.100 0.073 0.000 1.009 18 T CB 2.606 71.532 68.868 0.097 0.000 1.254 18 T HN 0.199 nan 8.240 nan 0.000 0.504 19 V N -1.365 118.579 119.914 0.050 0.000 3.087 19 V HA 0.826 4.946 4.120 0.000 0.000 0.306 19 V C -0.751 175.365 176.094 0.038 0.000 1.187 19 V CA -0.948 61.375 62.300 0.039 0.000 0.999 19 V CB 1.986 33.822 31.823 0.020 0.000 1.049 19 V HN 0.852 nan 8.190 nan 0.000 0.431 20 T N 2.575 117.146 114.554 0.028 0.000 2.910 20 T HA 0.525 4.875 4.350 0.000 0.000 0.323 20 T C -0.181 174.504 174.700 -0.026 0.000 1.091 20 T CA -0.222 61.886 62.100 0.013 0.000 0.960 20 T CB 0.602 69.479 68.868 0.016 0.000 1.024 20 T HN 0.708 nan 8.240 nan 0.000 0.509 21 V N 5.003 124.906 119.914 -0.019 0.000 2.406 21 V HA 0.312 4.432 4.120 0.000 0.000 0.272 21 V C 0.121 176.182 176.094 -0.057 0.000 1.043 21 V CA -0.893 61.374 62.300 -0.055 0.000 0.915 21 V CB 1.035 32.809 31.823 -0.081 0.000 0.988 21 V HN 0.584 nan 8.190 nan 0.000 0.466 22 L N 7.204 128.361 121.223 -0.112 0.000 2.312 22 L HA 0.627 4.967 4.340 0.000 0.000 0.281 22 L C -0.272 176.553 176.870 -0.075 0.000 1.070 22 L CA 0.145 54.909 54.840 -0.127 0.000 0.805 22 L CB 1.628 43.534 42.059 -0.255 0.000 1.174 22 L HN 0.441 nan 8.230 nan 0.000 0.434 23 V N 4.835 124.735 119.914 -0.024 0.000 2.483 23 V HA 0.428 4.548 4.120 0.000 0.000 0.297 23 V C 0.033 176.127 176.094 -0.001 0.000 1.027 23 V CA -0.909 61.371 62.300 -0.032 0.000 0.855 23 V CB 1.484 33.267 31.823 -0.067 0.000 0.995 23 V HN 0.744 nan 8.190 nan 0.000 0.424 24 E N 3.423 123.615 120.200 -0.014 0.000 2.374 24 E HA 0.512 4.862 4.350 0.000 0.000 0.260 24 E C -0.064 176.548 176.600 0.020 0.000 1.101 24 E CA -0.532 55.870 56.400 0.003 0.000 0.907 24 E CB 1.374 31.070 29.700 -0.007 0.000 1.014 24 E HN 0.581 nan 8.360 nan 0.000 0.427 25 R N 2.132 122.656 120.500 0.040 0.000 2.772 25 R HA 0.068 4.408 4.340 0.000 0.000 0.288 25 R C -1.137 175.216 176.300 0.089 0.000 1.365 25 R CA -0.382 55.768 56.100 0.084 0.000 1.023 25 R CB 0.626 31.006 30.300 0.132 0.000 1.261 25 R HN 0.609 nan 8.270 nan 0.000 0.422 26 Q N 3.617 123.449 119.800 0.054 0.000 2.212 26 Q HA 0.675 5.015 4.340 0.000 0.000 0.238 26 Q C -0.833 175.231 176.000 0.107 0.000 0.955 26 Q CA -0.670 55.114 55.803 -0.033 0.000 0.906 26 Q CB 1.435 30.151 28.738 -0.036 0.000 1.215 26 Q HN 0.480 nan 8.270 nan 0.000 0.478 27 F N -4.303 115.658 119.950 0.018 0.000 2.804 27 F HA 0.476 5.003 4.527 0.000 0.000 0.320 27 F C -3.348 172.472 175.800 0.032 0.000 1.135 27 F CA -2.475 55.535 58.000 0.017 0.000 0.947 27 F CB 0.050 39.053 39.000 0.004 0.000 1.260 27 F HN 0.347 nan 8.300 nan 0.000 0.447 28 P HA 0.128 nan 4.420 nan 0.000 0.276 28 P C -0.704 176.851 177.300 0.425 0.000 1.235 28 P CA 0.251 63.514 63.100 0.273 0.000 0.772 28 P CB 0.285 32.093 31.700 0.181 0.000 0.871 29 H N 7.101 126.303 119.070 0.220 0.000 2.929 29 H HA 0.031 4.587 4.556 0.000 0.000 0.317 29 H C -1.128 174.281 175.328 0.135 0.000 1.031 29 H CA -1.417 54.767 56.048 0.226 0.000 1.466 29 H CB 0.644 30.479 29.762 0.122 0.000 1.482 29 H HN 0.335 nan 8.280 nan 0.000 0.561 30 P HA -0.204 nan 4.420 nan 0.000 0.218 30 P C 1.108 178.468 177.300 0.100 0.000 1.146 30 P CA 0.974 64.047 63.100 -0.045 0.000 0.820 30 P CB 0.529 32.102 31.700 -0.212 0.000 0.778 31 L N -3.377 118.046 121.223 0.333 0.000 2.953 31 L HA 0.254 4.594 4.340 0.000 0.000 0.258 31 L C 1.319 178.389 176.870 0.335 0.000 1.100 31 L CA 0.460 55.418 54.840 0.197 0.000 0.971 31 L CB -0.273 41.763 42.059 -0.038 0.000 1.474 31 L HN -0.175 nan 8.230 nan 0.000 0.540 32 Y N 0.190 120.543 120.300 0.087 0.000 2.801 32 Y HA 0.476 5.026 4.550 0.000 0.000 0.318 32 Y C 1.655 177.525 175.900 -0.050 0.000 1.073 32 Y CA -0.550 57.470 58.100 -0.134 0.000 1.360 32 Y CB -0.027 38.183 38.460 -0.416 0.000 1.220 32 Y HN 0.298 nan 8.280 nan 0.000 0.536 33 G N 2.001 110.927 108.800 0.210 0.000 2.660 33 G HA2 -0.440 3.520 3.960 0.000 0.000 0.321 33 G HA3 -0.440 3.520 3.960 0.000 0.000 0.321 33 G C 0.052 175.038 174.900 0.143 0.000 1.246 33 G CA 0.560 45.749 45.100 0.148 0.000 1.000 33 G HN 0.536 nan 8.290 nan 0.000 0.550 34 K N -1.566 118.883 120.400 0.081 0.000 6.987 34 K HA -0.079 4.241 4.320 0.000 0.000 0.613 34 K C -0.067 176.565 176.600 0.053 0.000 2.559 34 K CA 0.650 56.968 56.287 0.052 0.000 1.952 34 K CB -0.399 32.118 32.500 0.028 0.000 1.920 34 K HN 1.150 nan 8.250 nan 0.000 0.278 35 V N 6.964 126.882 119.914 0.007 0.000 2.353 35 V HA 0.264 4.384 4.120 0.000 0.000 0.264 35 V C 0.522 176.547 176.094 -0.114 0.000 1.049 35 V CA -0.189 62.089 62.300 -0.036 0.000 0.896 35 V CB -0.150 31.659 31.823 -0.022 0.000 1.025 35 V HN 0.505 nan 8.190 nan 0.000 0.475 36 I N 1.966 122.387 120.570 -0.248 0.000 2.392 36 I HA 0.631 4.801 4.170 0.000 0.000 0.295 36 I C 0.047 175.884 176.117 -0.466 0.000 0.985 36 I CA -0.633 60.484 61.300 -0.306 0.000 1.221 36 I CB 1.210 39.056 38.000 -0.256 0.000 1.366 36 I HN 0.361 nan 8.210 nan 0.000 0.467 37 K N 4.625 124.870 120.400 -0.258 0.000 2.098 37 K HA 0.651 4.971 4.320 0.000 0.000 0.244 37 K C -0.609 175.899 176.600 -0.154 0.000 1.014 37 K CA -0.915 55.253 56.287 -0.197 0.000 0.917 37 K CB 1.258 33.703 32.500 -0.093 0.000 1.072 37 K HN 0.620 nan 8.250 nan 0.000 0.477 38 R N 0.031 120.495 120.500 -0.061 0.000 2.736 38 R HA 0.089 4.429 4.340 0.000 0.000 0.250 38 R C -1.639 174.689 176.300 0.046 0.000 1.098 38 R CA -0.200 55.909 56.100 0.014 0.000 0.978 38 R CB 1.236 31.582 30.300 0.078 0.000 1.263 38 R HN 0.836 nan 8.270 nan 0.000 0.460 39 S N 2.409 118.136 115.700 0.044 0.000 2.621 39 S HA 0.755 5.225 4.470 0.000 0.000 0.302 39 S C -0.870 173.755 174.600 0.041 0.000 1.093 39 S CA -0.850 57.373 58.200 0.040 0.000 1.017 39 S CB 2.235 65.447 63.200 0.020 0.000 1.077 39 S HN 0.583 nan 8.310 nan 0.000 0.517 40 K N 0.441 120.866 120.400 0.042 0.000 2.523 40 K HA 0.412 4.732 4.320 0.000 0.000 0.257 40 K C -1.717 174.892 176.600 0.015 0.000 0.932 40 K CA -0.609 55.681 56.287 0.003 0.000 0.812 40 K CB 1.600 34.102 32.500 0.003 0.000 1.326 40 K HN 0.745 nan 8.250 nan 0.000 0.433 41 K N 2.510 122.853 120.400 -0.095 0.000 2.164 41 K HA 0.379 4.699 4.320 0.000 0.000 0.258 41 K C -1.309 175.219 176.600 -0.121 0.000 0.951 41 K CA -0.743 55.512 56.287 -0.053 0.000 0.844 41 K CB 1.129 33.569 32.500 -0.099 0.000 1.099 41 K HN 0.333 nan 8.250 nan 0.000 0.435 42 Y N 0.879 121.107 120.300 -0.121 0.000 2.499 42 Y HA 0.350 4.900 4.550 0.000 0.000 0.347 42 Y C -0.310 175.569 175.900 -0.036 0.000 0.987 42 Y CA -1.006 57.036 58.100 -0.097 0.000 1.044 42 Y CB 1.426 39.725 38.460 -0.269 0.000 1.245 42 Y HN 0.262 nan 8.280 nan 0.000 0.461 43 L N 3.292 124.627 121.223 0.188 0.000 2.270 43 L HA 0.641 4.981 4.340 0.000 0.000 0.286 43 L C 0.182 177.163 176.870 0.183 0.000 1.059 43 L CA -0.641 54.284 54.840 0.142 0.000 0.839 43 L CB 0.354 42.479 42.059 0.110 0.000 1.221 43 L HN 0.749 nan 8.230 nan 0.000 0.431 44 A N 2.124 125.026 122.820 0.136 0.000 2.286 44 A HA 0.377 4.697 4.320 0.000 0.000 0.286 44 A C -0.693 176.974 177.584 0.138 0.000 1.097 44 A CA -0.357 51.762 52.037 0.137 0.000 0.821 44 A CB 0.426 19.447 19.000 0.035 0.000 1.076 44 A HN 0.722 nan 8.150 nan 0.000 0.490 45 H N 0.253 119.347 119.070 0.039 0.000 2.562 45 H HA 0.501 5.057 4.556 0.000 0.000 0.314 45 H C -1.386 173.954 175.328 0.021 0.000 1.079 45 H CA -0.331 55.736 56.048 0.031 0.000 1.349 45 H CB 1.045 30.824 29.762 0.028 0.000 1.432 45 H HN 0.478 nan 8.280 nan 0.000 0.479 46 D N 7.025 127.159 120.400 -0.443 0.000 2.400 46 D HA 0.167 4.807 4.640 0.000 0.000 0.272 46 D C -1.950 174.130 176.300 -0.366 0.000 1.220 46 D CA -2.188 51.634 54.000 -0.297 0.000 0.897 46 D CB 1.255 42.037 40.800 -0.029 0.000 1.134 46 D HN 0.411 nan 8.370 nan 0.000 0.507 47 P HA -0.120 nan 4.420 nan 0.000 0.217 47 P C 0.488 177.755 177.300 -0.054 0.000 1.150 47 P CA 1.000 63.969 63.100 -0.218 0.000 0.832 47 P CB 0.500 32.166 31.700 -0.056 0.000 0.787 48 E N -0.157 120.026 120.200 -0.029 0.000 2.476 48 E HA 0.011 4.361 4.350 0.000 0.000 0.191 48 E C 0.025 176.621 176.600 -0.008 0.000 1.064 48 E CA -0.267 56.130 56.400 -0.006 0.000 0.866 48 E CB -0.396 29.301 29.700 -0.004 0.000 0.952 48 E HN 0.136 nan 8.360 nan 0.000 0.492 49 E N 1.322 121.526 120.200 0.007 0.000 2.038 49 E HA -0.253 4.097 4.350 0.000 0.000 0.181 49 E C 0.514 177.113 176.600 -0.002 0.000 1.383 49 E CA 1.001 57.416 56.400 0.025 0.000 0.677 49 E CB -0.851 28.858 29.700 0.014 0.000 1.051 49 E HN 0.596 nan 8.360 nan 0.000 0.317 50 K N -1.258 119.119 120.400 -0.039 0.000 2.360 50 K HA 0.040 4.360 4.320 0.000 0.000 0.196 50 K C 0.151 176.571 176.600 -0.301 0.000 1.049 50 K CA 0.018 56.180 56.287 -0.208 0.000 1.049 50 K CB 0.405 32.702 32.500 -0.338 0.000 0.881 50 K HN 0.009 nan 8.250 nan 0.000 0.542 51 Y N 3.812 124.098 120.300 -0.023 0.000 2.367 51 Y HA 0.227 4.777 4.550 0.000 0.000 0.342 51 Y C 0.416 176.310 175.900 -0.011 0.000 0.979 51 Y CA -1.210 56.880 58.100 -0.016 0.000 1.161 51 Y CB 0.927 39.376 38.460 -0.019 0.000 1.155 51 Y HN -0.035 nan 8.280 nan 0.000 0.503 52 K N 2.215 122.675 120.400 0.101 0.000 2.526 52 K HA 0.447 4.767 4.320 0.000 0.000 0.256 52 K C -0.518 176.124 176.600 0.069 0.000 1.035 52 K CA -0.945 55.382 56.287 0.067 0.000 1.011 52 K CB 0.689 33.208 32.500 0.031 0.000 1.343 52 K HN 0.559 nan 8.250 nan 0.000 0.510 53 L N 0.411 121.665 121.223 0.052 0.000 2.483 53 L HA 0.214 4.554 4.340 0.000 0.000 0.275 53 L C 0.993 177.889 176.870 0.044 0.000 1.220 53 L CA 2.240 57.109 54.840 0.049 0.000 0.833 53 L CB -0.466 41.621 42.059 0.048 0.000 1.102 53 L HN 0.986 nan 8.230 nan 0.000 0.490 54 G N 1.925 110.749 108.800 0.040 0.000 2.249 54 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 54 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 54 G C -0.237 174.683 174.900 0.033 0.000 1.036 54 G CA 0.446 45.566 45.100 0.033 0.000 0.824 54 G HN 0.745 nan 8.290 nan 0.000 0.504 55 D N -1.163 119.261 120.400 0.040 0.000 2.185 55 D HA 0.553 5.193 4.640 0.000 0.000 0.247 55 D C 0.107 176.426 176.300 0.031 0.000 1.027 55 D CA -0.376 53.655 54.000 0.052 0.000 0.861 55 D CB 1.995 42.857 40.800 0.103 0.000 1.202 55 D HN 0.047 nan 8.370 nan 0.000 0.453 56 V N 3.128 123.059 119.914 0.029 0.000 2.318 56 V HA 0.375 4.495 4.120 0.000 0.000 0.271 56 V C 0.319 176.418 176.094 0.008 0.000 1.030 56 V CA -0.376 61.928 62.300 0.006 0.000 0.844 56 V CB 0.602 32.428 31.823 0.004 0.000 1.015 56 V HN 0.449 nan 8.190 nan 0.000 0.460 57 V N 2.591 122.489 119.914 -0.026 0.000 3.184 57 V HA 0.776 4.896 4.120 0.000 0.000 0.308 57 V C -0.564 175.479 176.094 -0.084 0.000 1.243 57 V CA -0.880 61.388 62.300 -0.053 0.000 1.058 57 V CB 2.327 34.072 31.823 -0.130 0.000 1.183 57 V HN 0.685 nan 8.190 nan 0.000 0.471 58 E N 0.603 120.741 120.200 -0.103 0.000 2.317 58 E HA 0.685 5.035 4.350 0.000 0.000 0.270 58 E C -1.565 174.969 176.600 -0.111 0.000 0.885 58 E CA -0.799 55.542 56.400 -0.099 0.000 0.760 58 E CB 2.408 32.074 29.700 -0.057 0.000 1.227 58 E HN 0.675 nan 8.360 nan 0.000 0.434 59 I N 1.535 122.045 120.570 -0.101 0.000 2.689 59 I HA 0.517 4.687 4.170 0.000 0.000 0.299 59 I C -0.292 175.882 176.117 0.095 0.000 1.059 59 I CA -0.970 60.317 61.300 -0.020 0.000 1.055 59 I CB 1.400 39.363 38.000 -0.062 0.000 1.243 59 I HN 0.605 nan 8.210 nan 0.000 0.425 60 I N 2.431 123.103 120.570 0.169 0.000 2.441 60 I HA 0.348 4.518 4.170 0.000 0.000 0.295 60 I C 0.352 176.548 176.117 0.131 0.000 0.994 60 I CA -0.422 60.965 61.300 0.144 0.000 1.144 60 I CB 1.985 40.012 38.000 0.044 0.000 1.314 60 I HN 0.818 nan 8.210 nan 0.000 0.445 61 E N 5.710 125.925 120.200 0.025 0.000 2.271 61 E HA 0.072 4.422 4.350 0.000 0.000 0.255 61 E C -0.893 175.491 176.600 -0.360 0.000 1.177 61 E CA 0.082 56.199 56.400 -0.472 0.000 0.946 61 E CB 0.452 30.047 29.700 -0.176 0.000 1.009 61 E HN 0.651 nan 8.360 nan 0.000 0.451 62 S N 3.650 119.080 115.700 -0.449 0.000 2.745 62 S HA 0.338 4.808 4.470 0.000 0.000 0.292 62 S C -0.175 174.296 174.600 -0.216 0.000 1.133 62 S CA -0.908 57.155 58.200 -0.229 0.000 0.998 62 S CB 1.307 64.429 63.200 -0.130 0.000 1.087 62 S HN 0.554 nan 8.310 nan 0.000 0.551 63 R N 1.524 121.943 120.500 -0.134 0.000 2.491 63 R HA 0.180 4.520 4.340 0.000 0.000 0.283 63 R C -2.712 173.521 176.300 -0.113 0.000 1.072 63 R CA -1.252 54.781 56.100 -0.111 0.000 1.048 63 R CB -0.379 29.874 30.300 -0.079 0.000 0.983 63 R HN 0.275 nan 8.270 nan 0.000 0.450 64 P HA -0.131 nan 4.420 nan 0.000 0.264 64 P C 0.033 177.281 177.300 -0.086 0.000 1.156 64 P CA 0.698 63.748 63.100 -0.083 0.000 0.756 64 P CB 0.307 31.970 31.700 -0.062 0.000 0.764 65 I N 0.133 120.654 120.570 -0.082 0.000 4.471 65 I HA 0.076 4.246 4.170 0.000 0.000 0.326 65 I C 0.435 176.510 176.117 -0.069 0.000 1.300 65 I CA 0.349 61.582 61.300 -0.112 0.000 1.237 65 I CB 0.485 38.382 38.000 -0.172 0.000 1.195 65 I HN 0.497 nan 8.210 nan 0.000 0.427 66 S N -0.198 115.481 115.700 -0.036 0.000 2.707 66 S HA 0.193 4.663 4.470 0.000 0.000 0.270 66 S C -0.769 173.830 174.600 -0.001 0.000 1.031 66 S CA -1.006 57.185 58.200 -0.015 0.000 0.866 66 S CB 1.562 64.761 63.200 -0.002 0.000 1.114 66 S HN 0.093 nan 8.310 nan 0.000 0.465 67 K N 0.188 120.589 120.400 0.003 0.000 2.274 67 K HA 0.151 4.471 4.320 0.000 0.000 0.255 67 K C 0.562 177.175 176.600 0.020 0.000 1.005 67 K CA 0.329 56.621 56.287 0.007 0.000 0.864 67 K CB 0.031 32.534 32.500 0.006 0.000 1.013 67 K HN 0.873 nan 8.250 nan 0.000 0.519 68 R N 1.027 121.541 120.500 0.023 0.000 3.211 68 R HA -0.225 4.115 4.340 0.000 0.000 0.240 68 R C -1.260 175.078 176.300 0.063 0.000 0.915 68 R CA 1.911 58.032 56.100 0.035 0.000 0.621 68 R CB -1.378 28.936 30.300 0.023 0.000 1.008 68 R HN 0.586 nan 8.270 nan 0.000 0.471 69 K N 0.612 121.059 120.400 0.077 0.000 2.633 69 K HA 0.194 4.514 4.320 0.000 0.000 0.320 69 K C -0.993 175.657 176.600 0.083 0.000 1.312 69 K CA -0.626 55.727 56.287 0.110 0.000 1.081 69 K CB 0.458 33.007 32.500 0.081 0.000 1.406 69 K HN 0.154 nan 8.250 nan 0.000 0.519 70 R N 2.398 122.978 120.500 0.132 0.000 2.668 70 R HA 0.373 4.713 4.340 0.000 0.000 0.435 70 R C -1.426 174.641 176.300 -0.388 0.000 1.059 70 R CA -0.010 56.030 56.100 -0.100 0.000 1.073 70 R CB 0.358 30.546 30.300 -0.187 0.000 1.401 70 R HN 0.259 nan 8.270 nan 0.000 0.590 71 F N -0.823 119.159 119.950 0.054 0.000 2.613 71 F HA 0.552 5.079 4.527 0.000 0.000 0.310 71 F C 0.003 175.820 175.800 0.029 0.000 1.085 71 F CA -0.932 57.083 58.000 0.024 0.000 0.945 71 F CB 1.903 40.905 39.000 0.003 0.000 1.298 71 F HN -0.301 nan 8.300 nan 0.000 0.455 72 R N 1.143 121.749 120.500 0.177 0.000 2.534 72 R HA 0.572 4.912 4.340 0.000 0.000 0.301 72 R C -1.446 174.862 176.300 0.013 0.000 0.961 72 R CA -1.101 55.065 56.100 0.110 0.000 0.871 72 R CB 2.144 32.507 30.300 0.104 0.000 1.170 72 R HN 0.372 nan 8.270 nan 0.000 0.446 73 V N 5.309 125.160 119.914 -0.105 0.000 2.450 73 V HA -0.128 3.992 4.120 0.000 0.000 0.264 73 V C 1.860 177.809 176.094 -0.241 0.000 0.996 73 V CA 0.445 62.561 62.300 -0.308 0.000 1.138 73 V CB -0.406 30.985 31.823 -0.720 0.000 1.051 73 V HN 0.707 nan 8.190 nan 0.000 0.470 74 L N 5.915 127.063 121.223 -0.126 0.000 1.932 74 L HA -0.002 4.338 4.340 0.000 0.000 0.217 74 L C 1.266 178.128 176.870 -0.014 0.000 1.077 74 L CA 2.068 56.881 54.840 -0.044 0.000 0.765 74 L CB -0.173 41.874 42.059 -0.020 0.000 0.888 74 L HN 0.861 nan 8.230 nan 0.000 0.433 75 R N -1.933 118.558 120.500 -0.016 0.000 2.692 75 R HA 0.436 4.776 4.340 0.000 0.000 0.269 75 R C -1.042 175.324 176.300 0.110 0.000 1.030 75 R CA -0.949 55.212 56.100 0.102 0.000 0.882 75 R CB 1.212 31.564 30.300 0.086 0.000 1.250 75 R HN 0.005 nan 8.270 nan 0.000 0.465 76 L N 0.645 122.018 121.223 0.250 0.000 2.490 76 L HA 0.401 4.741 4.340 0.000 0.000 0.245 76 L C -0.048 176.874 176.870 0.088 0.000 1.185 76 L CA 0.170 55.128 54.840 0.195 0.000 0.813 76 L CB 1.566 43.769 42.059 0.240 0.000 1.233 76 L HN 0.698 nan 8.230 nan 0.000 0.489 77 V N -0.969 118.983 119.914 0.063 0.000 4.197 77 V HA 0.260 4.380 4.120 0.000 0.000 0.176 77 V C -0.725 175.387 176.094 0.029 0.000 1.208 77 V CA 0.342 62.663 62.300 0.034 0.000 1.306 77 V CB 0.368 32.202 31.823 0.018 0.000 1.585 77 V HN 0.867 nan 8.190 nan 0.000 0.552 78 E N 0.156 120.372 120.200 0.027 0.000 2.256 78 E HA 0.587 4.937 4.350 0.000 0.000 0.268 78 E C -1.061 175.555 176.600 0.026 0.000 0.877 78 E CA -0.360 56.053 56.400 0.021 0.000 0.757 78 E CB 2.148 31.856 29.700 0.013 0.000 1.183 78 E HN 0.135 nan 8.360 nan 0.000 0.418 79 S N 2.663 118.376 115.700 0.021 0.000 2.423 79 S HA 0.629 5.099 4.470 0.000 0.000 0.317 79 S C -0.127 174.482 174.600 0.016 0.000 1.065 79 S CA 0.321 58.534 58.200 0.022 0.000 1.111 79 S CB 0.075 63.283 63.200 0.013 0.000 0.968 79 S HN 0.996 nan 8.310 nan 0.000 0.474 80 G N 5.031 113.842 108.800 0.018 0.000 2.244 80 G HA2 0.043 4.003 3.960 0.000 0.000 0.236 80 G HA3 0.043 4.003 3.960 0.000 0.000 0.236 80 G C -0.432 174.477 174.900 0.014 0.000 1.632 80 G CA -0.835 44.274 45.100 0.015 0.000 1.231 80 G HN 0.601 nan 8.290 nan 0.000 0.635 81 R N 2.044 122.555 120.500 0.017 0.000 2.579 81 R HA 0.114 4.454 4.340 0.000 0.000 0.386 81 R C 1.716 178.029 176.300 0.021 0.000 1.065 81 R CA -0.673 55.436 56.100 0.016 0.000 1.143 81 R CB 0.053 30.361 30.300 0.013 0.000 1.357 81 R HN 0.436 nan 8.270 nan 0.000 0.644 82 M N 1.105 120.719 119.600 0.023 0.000 2.255 82 M HA -0.211 4.269 4.480 0.000 0.000 0.259 82 M C 1.674 177.992 176.300 0.030 0.000 1.071 82 M CA 1.722 57.040 55.300 0.029 0.000 1.074 82 M CB -0.964 31.650 32.600 0.024 0.000 1.384 82 M HN 0.259 nan 8.290 nan 0.000 0.415 83 D N 0.961 121.374 120.400 0.022 0.000 2.103 83 D HA -0.213 4.427 4.640 0.000 0.000 0.190 83 D C 2.130 178.446 176.300 0.027 0.000 0.997 83 D CA 1.446 55.457 54.000 0.020 0.000 0.833 83 D CB -0.971 39.837 40.800 0.013 0.000 0.961 83 D HN 0.401 nan 8.370 nan 0.000 0.447 84 L N 0.595 121.834 121.223 0.027 0.000 1.990 84 L HA -0.202 4.138 4.340 0.000 0.000 0.213 84 L C 3.046 179.952 176.870 0.060 0.000 1.072 84 L CA 1.212 56.072 54.840 0.032 0.000 0.755 84 L CB -0.763 41.308 42.059 0.020 0.000 0.889 84 L HN -0.030 nan 8.230 nan 0.000 0.432 85 V N -0.430 119.524 119.914 0.066 0.000 2.380 85 V HA -0.262 3.858 4.120 0.000 0.000 0.251 85 V C 2.617 178.782 176.094 0.119 0.000 1.063 85 V CA 1.675 64.043 62.300 0.114 0.000 1.055 85 V CB -0.572 31.306 31.823 0.091 0.000 0.657 85 V HN 0.440 nan 8.190 nan 0.000 0.455 86 E N 0.147 120.385 120.200 0.064 0.000 2.077 86 E HA -0.195 4.155 4.350 0.000 0.000 0.193 86 E C 2.296 178.912 176.600 0.027 0.000 0.989 86 E CA 1.013 57.433 56.400 0.034 0.000 0.800 86 E CB -0.273 29.437 29.700 0.017 0.000 0.746 86 E HN 0.498 nan 8.360 nan 0.000 0.452 87 K N 0.572 120.998 120.400 0.044 0.000 2.020 87 K HA -0.194 4.126 4.320 0.000 0.000 0.212 87 K C 2.171 178.805 176.600 0.056 0.000 1.050 87 K CA 1.216 57.525 56.287 0.037 0.000 0.929 87 K CB -1.261 31.265 32.500 0.045 0.000 0.714 87 K HN 0.241 nan 8.250 nan 0.000 0.443 88 Y N 1.756 122.040 120.300 -0.025 0.000 2.165 88 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 88 Y C 2.070 177.950 175.900 -0.033 0.000 1.155 88 Y CA 1.366 59.451 58.100 -0.024 0.000 1.164 88 Y CB -0.480 37.980 38.460 -0.001 0.000 0.978 88 Y HN -0.042 nan 8.280 nan 0.000 0.513 89 L N -0.727 120.398 121.223 -0.163 0.000 1.988 89 L HA -0.227 4.113 4.340 0.000 0.000 0.207 89 L C 2.388 179.135 176.870 -0.205 0.000 1.071 89 L CA 0.928 55.622 54.840 -0.244 0.000 0.744 89 L CB -0.705 41.303 42.059 -0.085 0.000 0.893 89 L HN 0.170 nan 8.230 nan 0.000 0.433 90 I N 0.076 120.571 120.570 -0.124 0.000 2.315 90 I HA -0.288 3.882 4.170 0.000 0.000 0.251 90 I C 2.652 178.664 176.117 -0.176 0.000 1.125 90 I CA 1.535 62.767 61.300 -0.114 0.000 1.392 90 I CB -1.240 36.717 38.000 -0.070 0.000 1.065 90 I HN 0.288 nan 8.210 nan 0.000 0.424 91 R N 0.136 120.508 120.500 -0.214 0.000 2.081 91 R HA -0.155 4.185 4.340 0.000 0.000 0.235 91 R C 2.448 178.408 176.300 -0.567 0.000 1.131 91 R CA 1.281 57.197 56.100 -0.307 0.000 0.960 91 R CB -0.330 29.834 30.300 -0.226 0.000 0.856 91 R HN 0.314 nan 8.270 nan 0.000 0.436 92 R N 1.184 121.368 120.500 -0.527 0.000 2.080 92 R HA -0.201 4.139 4.340 0.000 0.000 0.236 92 R C 2.108 178.252 176.300 -0.260 0.000 1.137 92 R CA 1.959 57.765 56.100 -0.489 0.000 0.943 92 R CB -0.125 30.029 30.300 -0.243 0.000 0.846 92 R HN 0.309 nan 8.270 nan 0.000 0.431 93 Q N 0.156 119.855 119.800 -0.168 0.000 2.112 93 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 93 Q C 1.863 177.817 176.000 -0.076 0.000 0.987 93 Q CA 1.987 57.744 55.803 -0.076 0.000 0.858 93 Q CB -0.306 28.390 28.738 -0.072 0.000 0.905 93 Q HN 0.413 nan 8.270 nan 0.000 0.420 94 N N -0.165 118.435 118.700 -0.165 0.000 2.192 94 N HA -0.184 4.556 4.740 0.000 0.000 0.188 94 N C 1.265 176.745 175.510 -0.051 0.000 1.013 94 N CA 1.143 54.115 53.050 -0.130 0.000 0.863 94 N CB -0.296 38.079 38.487 -0.186 0.000 0.990 94 N HN 0.309 nan 8.380 nan 0.000 0.430 95 Y N 1.097 121.377 120.300 -0.033 0.000 2.069 95 Y HA -0.258 4.293 4.550 0.000 0.000 0.278 95 Y C 2.433 178.321 175.900 -0.021 0.000 1.175 95 Y CA 1.402 59.486 58.100 -0.026 0.000 1.134 95 Y CB -1.038 37.403 38.460 -0.033 0.000 0.965 95 Y HN 0.088 nan 8.280 nan 0.000 0.498 96 E N 0.490 120.785 120.200 0.158 0.000 2.181 96 E HA -0.309 4.041 4.350 0.000 0.000 0.225 96 E C 2.227 178.860 176.600 0.055 0.000 1.073 96 E CA 2.806 59.253 56.400 0.078 0.000 0.916 96 E CB -0.563 29.162 29.700 0.043 0.000 0.793 96 E HN 0.454 nan 8.360 nan 0.000 0.472 97 S N -0.935 114.791 115.700 0.043 0.000 2.478 97 S HA 0.061 4.531 4.470 0.000 0.000 0.222 97 S C 2.026 176.649 174.600 0.038 0.000 1.008 97 S CA 0.438 58.656 58.200 0.030 0.000 0.928 97 S CB -0.234 62.975 63.200 0.014 0.000 0.781 97 S HN 0.314 nan 8.310 nan 0.000 0.518 98 L N 2.471 123.731 121.223 0.061 0.000 2.450 98 L HA -0.064 4.276 4.340 0.000 0.000 0.224 98 L C 2.725 179.631 176.870 0.060 0.000 1.149 98 L CA 1.046 55.928 54.840 0.070 0.000 0.816 98 L CB -0.717 41.415 42.059 0.121 0.000 0.932 98 L HN 0.599 nan 8.230 nan 0.000 0.449 99 S N -0.515 115.215 115.700 0.050 0.000 2.297 99 S HA 0.062 4.532 4.470 0.000 0.000 0.200 99 S C 0.984 175.597 174.600 0.020 0.000 1.011 99 S CA 0.163 58.381 58.200 0.029 0.000 0.938 99 S CB 0.171 63.382 63.200 0.019 0.000 0.924 99 S HN 0.085 nan 8.310 nan 0.000 0.504 100 K N 1.971 122.381 120.400 0.017 0.000 3.253 100 K HA 0.663 4.983 4.320 0.000 0.000 0.174 100 K C 0.058 176.665 176.600 0.012 0.000 1.071 100 K CA 0.226 56.520 56.287 0.012 0.000 0.836 100 K CB 0.743 33.248 32.500 0.008 0.000 0.922 100 K HN 0.659 nan 8.250 nan 0.000 0.565 101 R N 0.000 120.508 120.500 0.014 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535