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 3d5c_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 1.016 121.407 120.400 -0.016 0.000 2.163 3 K HA 0.144 4.464 4.320 0.000 0.000 0.267 3 K C 0.396 176.994 176.600 -0.002 0.000 1.098 3 K CA -0.043 56.229 56.287 -0.025 0.000 1.062 3 K CB -0.158 32.322 32.500 -0.033 0.000 1.033 3 K HN 0.185 nan 8.250 nan 0.000 0.396 4 K N 1.934 122.343 120.400 0.016 0.000 2.569 4 K HA -0.059 4.261 4.320 0.000 0.000 0.280 4 K C -0.753 175.895 176.600 0.079 0.000 0.984 4 K CA 0.384 56.703 56.287 0.053 0.000 1.064 4 K CB 0.430 32.988 32.500 0.097 0.000 0.866 4 K HN 0.190 nan 8.250 nan 0.000 0.492 5 V N 6.322 126.263 119.914 0.045 0.000 2.656 5 V HA 0.457 4.577 4.120 0.000 0.000 0.307 5 V C -0.553 175.528 176.094 -0.022 0.000 1.051 5 V CA -0.901 61.416 62.300 0.028 0.000 0.893 5 V CB 1.519 33.349 31.823 0.011 0.000 0.999 5 V HN 0.618 nan 8.190 nan 0.000 0.426 6 L N 3.352 124.532 121.223 -0.073 0.000 2.362 6 L HA 0.679 5.019 4.340 0.000 0.000 0.271 6 L C 0.115 176.908 176.870 -0.128 0.000 1.002 6 L CA -0.627 54.127 54.840 -0.143 0.000 0.818 6 L CB 2.471 44.342 42.059 -0.313 0.000 1.298 6 L HN 0.745 nan 8.230 nan 0.000 0.420 7 T N -0.999 113.494 114.554 -0.101 0.000 3.016 7 T HA 0.635 4.985 4.350 0.000 0.000 0.335 7 T C 0.160 174.808 174.700 -0.086 0.000 1.176 7 T CA -0.561 61.492 62.100 -0.078 0.000 0.987 7 T CB 0.855 69.696 68.868 -0.045 0.000 1.073 7 T HN 0.745 nan 8.240 nan 0.000 0.547 8 G N 1.390 110.125 108.800 -0.107 0.000 3.013 8 G HA2 0.744 4.704 3.960 0.000 0.000 0.278 8 G HA3 0.744 4.704 3.960 0.000 0.000 0.278 8 G C -0.637 174.218 174.900 -0.074 0.000 1.353 8 G CA -0.744 44.299 45.100 -0.095 0.000 1.043 8 G HN 1.184 nan 8.290 nan 0.000 0.523 9 V N -1.887 117.989 119.914 -0.063 0.000 2.555 9 V HA 0.675 4.795 4.120 0.000 0.000 0.302 9 V C 0.031 176.083 176.094 -0.071 0.000 1.038 9 V CA -1.080 61.188 62.300 -0.053 0.000 0.887 9 V CB 1.376 33.178 31.823 -0.035 0.000 0.991 9 V HN 0.536 nan 8.190 nan 0.000 0.434 10 V N 4.623 124.501 119.914 -0.059 0.000 2.458 10 V HA 0.070 4.191 4.120 0.000 0.000 0.287 10 V C 1.028 177.066 176.094 -0.094 0.000 1.009 10 V CA 0.987 63.248 62.300 -0.065 0.000 1.091 10 V CB 1.105 32.914 31.823 -0.025 0.000 0.960 10 V HN 0.894 nan 8.190 nan 0.000 0.476 11 V N 4.261 124.080 119.914 -0.158 0.000 3.477 11 V HA 0.395 4.516 4.120 0.000 0.000 0.297 11 V C 0.534 176.479 176.094 -0.249 0.000 1.433 11 V CA 0.933 63.069 62.300 -0.274 0.000 1.052 11 V CB 0.944 32.440 31.823 -0.544 0.000 0.895 11 V HN 0.841 nan 8.190 nan 0.000 0.438 12 S N 1.100 116.716 115.700 -0.141 0.000 2.605 12 S HA 0.368 4.838 4.470 0.000 0.000 0.279 12 S C -1.152 173.428 174.600 -0.033 0.000 1.166 12 S CA -0.103 58.050 58.200 -0.077 0.000 0.975 12 S CB 1.422 64.576 63.200 -0.076 0.000 1.111 12 S HN 0.549 nan 8.310 nan 0.000 0.465 13 D N 3.167 123.561 120.400 -0.010 0.000 2.804 13 D HA 0.253 4.893 4.640 0.000 0.000 0.308 13 D C 0.042 176.348 176.300 0.010 0.000 1.371 13 D CA -0.463 53.540 54.000 0.004 0.000 0.823 13 D CB 0.320 41.127 40.800 0.012 0.000 1.126 13 D HN 0.321 nan 8.370 nan 0.000 0.467 14 K N -0.040 120.367 120.400 0.011 0.000 2.446 14 K HA 0.341 4.662 4.320 0.000 0.000 0.203 14 K C 0.460 177.071 176.600 0.017 0.000 1.027 14 K CA 0.178 56.474 56.287 0.016 0.000 1.166 14 K CB 0.568 33.081 32.500 0.021 0.000 0.869 14 K HN 0.224 nan 8.250 nan 0.000 0.504 15 M N 0.167 119.777 119.600 0.016 0.000 2.821 15 M HA 0.287 4.767 4.480 0.000 0.000 0.304 15 M C -0.630 175.680 176.300 0.016 0.000 1.233 15 M CA -0.817 54.494 55.300 0.019 0.000 0.851 15 M CB 1.942 34.557 32.600 0.024 0.000 1.723 15 M HN -0.071 nan 8.290 nan 0.000 0.493 16 Q N 1.199 121.011 119.800 0.019 0.000 2.337 16 Q HA 0.214 4.554 4.340 0.000 0.000 0.255 16 Q C -0.559 175.447 176.000 0.010 0.000 0.997 16 Q CA -0.073 55.739 55.803 0.015 0.000 0.925 16 Q CB 0.482 29.232 28.738 0.020 0.000 1.212 16 Q HN 0.518 nan 8.270 nan 0.000 0.436 17 K N -0.171 120.220 120.400 -0.014 0.000 3.274 17 K HA -0.174 4.146 4.320 0.000 0.000 0.305 17 K C -0.609 175.951 176.600 -0.068 0.000 1.225 17 K CA 1.030 57.275 56.287 -0.069 0.000 0.904 17 K CB -1.554 30.893 32.500 -0.088 0.000 1.227 17 K HN 0.568 nan 8.250 nan 0.000 0.453 18 T N 0.387 114.940 114.554 -0.003 0.000 2.876 18 T HA 0.597 4.947 4.350 0.000 0.000 0.289 18 T C -0.497 174.214 174.700 0.020 0.000 1.014 18 T CA -0.561 61.555 62.100 0.027 0.000 0.986 18 T CB 2.458 71.359 68.868 0.055 0.000 1.021 18 T HN 0.190 nan 8.240 nan 0.000 0.458 19 V N -0.212 119.714 119.914 0.020 0.000 2.733 19 V HA 0.720 4.841 4.120 0.000 0.000 0.306 19 V C -0.238 175.853 176.094 -0.004 0.000 1.084 19 V CA -0.863 61.440 62.300 0.005 0.000 0.905 19 V CB 1.497 33.321 31.823 0.003 0.000 1.010 19 V HN 0.833 nan 8.190 nan 0.000 0.424 20 T N 3.790 118.331 114.554 -0.021 0.000 2.897 20 T HA 0.675 5.025 4.350 0.000 0.000 0.294 20 T C -0.215 174.449 174.700 -0.060 0.000 1.004 20 T CA -0.271 61.809 62.100 -0.033 0.000 1.106 20 T CB 1.473 70.308 68.868 -0.055 0.000 0.949 20 T HN 0.834 nan 8.240 nan 0.000 0.520 21 V N 3.586 123.477 119.914 -0.039 0.000 2.733 21 V HA 0.410 4.531 4.120 0.000 0.000 0.306 21 V C -0.681 175.401 176.094 -0.020 0.000 1.084 21 V CA -0.965 61.299 62.300 -0.059 0.000 0.905 21 V CB 1.990 33.763 31.823 -0.084 0.000 1.010 21 V HN 0.679 nan 8.190 nan 0.000 0.424 22 L N 6.416 127.611 121.223 -0.046 0.000 2.357 22 L HA 0.836 5.176 4.340 0.000 0.000 0.273 22 L C -0.326 176.538 176.870 -0.010 0.000 1.080 22 L CA -0.005 54.839 54.840 0.005 0.000 0.803 22 L CB 1.788 43.847 42.059 -0.000 0.000 1.174 22 L HN 0.601 nan 8.230 nan 0.000 0.443 23 V N 1.153 121.080 119.914 0.022 0.000 2.532 23 V HA 0.560 4.680 4.120 0.000 0.000 0.294 23 V C -0.541 175.571 176.094 0.029 0.000 1.036 23 V CA -0.737 61.549 62.300 -0.024 0.000 0.876 23 V CB 1.130 32.869 31.823 -0.140 0.000 1.012 23 V HN 0.810 nan 8.190 nan 0.000 0.432 24 E N 4.466 124.682 120.200 0.027 0.000 2.167 24 E HA 0.565 4.915 4.350 0.000 0.000 0.284 24 E C -0.279 176.354 176.600 0.055 0.000 1.016 24 E CA -0.581 55.849 56.400 0.050 0.000 0.817 24 E CB 1.439 31.164 29.700 0.042 0.000 1.080 24 E HN 0.875 nan 8.360 nan 0.000 0.397 25 R N 2.157 122.713 120.500 0.094 0.000 2.439 25 R HA 0.259 4.600 4.340 0.000 0.000 0.310 25 R C -0.644 175.774 176.300 0.197 0.000 0.955 25 R CA -0.873 55.303 56.100 0.126 0.000 0.853 25 R CB 1.087 31.464 30.300 0.127 0.000 1.171 25 R HN 0.361 nan 8.270 nan 0.000 0.449 26 Q N 3.254 123.150 119.800 0.159 0.000 2.226 26 Q HA 0.646 4.986 4.340 0.000 0.000 0.256 26 Q C -0.828 175.320 176.000 0.246 0.000 0.962 26 Q CA -0.945 54.928 55.803 0.117 0.000 0.887 26 Q CB 1.845 30.603 28.738 0.033 0.000 1.282 26 Q HN 0.704 nan 8.270 nan 0.000 0.449 27 F N -3.264 116.702 119.950 0.027 0.000 2.744 27 F HA 0.573 5.100 4.527 0.000 0.000 0.311 27 F C -3.223 172.602 175.800 0.040 0.000 1.144 27 F CA -2.800 55.215 58.000 0.025 0.000 0.938 27 F CB 0.461 39.469 39.000 0.014 0.000 1.292 27 F HN 0.282 nan 8.300 nan 0.000 0.444 28 P HA 0.056 nan 4.420 nan 0.000 0.268 28 P C -0.603 176.786 177.300 0.149 0.000 1.204 28 P CA 0.306 63.473 63.100 0.112 0.000 0.768 28 P CB 0.241 32.025 31.700 0.140 0.000 0.842 29 H N 6.706 125.771 119.070 -0.007 0.000 2.964 29 H HA 0.003 4.560 4.556 0.000 0.000 0.328 29 H C -1.138 174.239 175.328 0.081 0.000 1.030 29 H CA -1.126 54.947 56.048 0.041 0.000 1.445 29 H CB 0.557 30.364 29.762 0.076 0.000 1.449 29 H HN 0.315 nan 8.280 nan 0.000 0.581 30 P HA -0.189 nan 4.420 nan 0.000 0.218 30 P C 1.209 178.554 177.300 0.074 0.000 1.146 30 P CA 0.991 64.093 63.100 0.003 0.000 0.813 30 P CB 0.481 32.116 31.700 -0.108 0.000 0.778 31 L N -3.440 117.952 121.223 0.282 0.000 2.758 31 L HA 0.265 4.606 4.340 0.000 0.000 0.234 31 L C 1.781 178.476 176.870 -0.292 0.000 1.049 31 L CA 0.798 55.559 54.840 -0.132 0.000 0.908 31 L CB -0.402 41.368 42.059 -0.481 0.000 1.362 31 L HN -0.268 nan 8.230 nan 0.000 0.499 32 Y N -0.293 120.050 120.300 0.072 0.000 2.467 32 Y HA 0.474 5.024 4.550 0.000 0.000 0.250 32 Y C 1.791 177.675 175.900 -0.026 0.000 1.155 32 Y CA 0.109 58.115 58.100 -0.155 0.000 1.249 32 Y CB 0.328 38.497 38.460 -0.484 0.000 1.146 32 Y HN 0.197 nan 8.280 nan 0.000 0.524 33 G N 1.541 110.456 108.800 0.192 0.000 2.200 33 G HA2 -0.395 3.565 3.960 0.000 0.000 0.267 33 G HA3 -0.395 3.565 3.960 0.000 0.000 0.267 33 G C 0.388 175.348 174.900 0.100 0.000 0.993 33 G CA 0.685 45.866 45.100 0.136 0.000 0.701 33 G HN 0.407 nan 8.290 nan 0.000 0.524 34 K N 0.258 120.720 120.400 0.104 0.000 2.270 34 K HA 0.436 4.756 4.320 0.000 0.000 0.276 34 K C 0.822 177.422 176.600 -0.000 0.000 1.023 34 K CA -0.591 55.720 56.287 0.039 0.000 0.955 34 K CB 0.715 33.222 32.500 0.011 0.000 0.975 34 K HN 0.028 nan 8.250 nan 0.000 0.471 35 V N 7.259 127.159 119.914 -0.023 0.000 2.180 35 V HA 0.033 4.153 4.120 0.000 0.000 0.238 35 V C 0.649 176.676 176.094 -0.112 0.000 1.337 35 V CA -0.119 62.146 62.300 -0.059 0.000 1.338 35 V CB -1.730 30.080 31.823 -0.022 0.000 1.431 35 V HN 0.582 nan 8.190 nan 0.000 0.498 36 I N 0.494 120.930 120.570 -0.223 0.000 2.823 36 I HA 0.521 4.691 4.170 0.000 0.000 0.290 36 I C 0.018 175.978 176.117 -0.261 0.000 1.091 36 I CA -0.421 60.735 61.300 -0.239 0.000 1.365 36 I CB 0.841 38.664 38.000 -0.294 0.000 1.427 36 I HN 0.379 nan 8.210 nan 0.000 0.583 37 K N 4.190 124.511 120.400 -0.131 0.000 2.545 37 K HA 0.562 4.883 4.320 0.000 0.000 0.252 37 K C -1.102 175.502 176.600 0.006 0.000 0.948 37 K CA -0.684 55.575 56.287 -0.047 0.000 0.827 37 K CB 1.513 34.005 32.500 -0.012 0.000 1.128 37 K HN 0.730 nan 8.250 nan 0.000 0.429 38 R N 0.482 121.025 120.500 0.072 0.000 2.950 38 R HA 0.560 4.901 4.340 0.000 0.000 0.253 38 R C -0.943 175.429 176.300 0.120 0.000 1.168 38 R CA -0.462 55.701 56.100 0.105 0.000 1.014 38 R CB 1.884 32.271 30.300 0.146 0.000 1.228 38 R HN 0.851 nan 8.270 nan 0.000 0.487 39 S N -1.188 114.582 115.700 0.116 0.000 2.727 39 S HA 0.683 5.154 4.470 0.000 0.000 0.278 39 S C -1.531 173.142 174.600 0.122 0.000 1.186 39 S CA -0.915 57.356 58.200 0.119 0.000 0.836 39 S CB 2.031 65.294 63.200 0.106 0.000 1.186 39 S HN 0.463 nan 8.310 nan 0.000 0.499 40 K N -0.100 120.388 120.400 0.148 0.000 2.597 40 K HA 0.391 4.711 4.320 0.000 0.000 0.282 40 K C -1.915 174.773 176.600 0.147 0.000 0.975 40 K CA -0.667 55.686 56.287 0.111 0.000 0.867 40 K CB 1.861 34.404 32.500 0.072 0.000 1.465 40 K HN 0.735 nan 8.250 nan 0.000 0.417 41 K N 2.279 122.688 120.400 0.015 0.000 2.156 41 K HA 0.338 4.658 4.320 0.000 0.000 0.271 41 K C -1.212 175.319 176.600 -0.114 0.000 0.995 41 K CA -0.619 55.688 56.287 0.033 0.000 0.890 41 K CB 0.931 33.443 32.500 0.021 0.000 1.073 41 K HN 0.330 nan 8.250 nan 0.000 0.454 42 Y N 1.188 121.414 120.300 -0.124 0.000 2.485 42 Y HA 0.347 4.897 4.550 0.000 0.000 0.345 42 Y C -0.530 175.309 175.900 -0.102 0.000 0.998 42 Y CA -1.153 56.845 58.100 -0.170 0.000 1.059 42 Y CB 1.292 39.541 38.460 -0.352 0.000 1.234 42 Y HN 0.279 nan 8.280 nan 0.000 0.461 43 L N 2.902 124.175 121.223 0.082 0.000 2.276 43 L HA 0.716 5.056 4.340 0.000 0.000 0.286 43 L C 0.189 177.141 176.870 0.137 0.000 1.024 43 L CA -0.401 54.489 54.840 0.084 0.000 0.826 43 L CB 0.745 42.845 42.059 0.068 0.000 1.211 43 L HN 0.761 nan 8.230 nan 0.000 0.422 44 A N 2.055 124.936 122.820 0.101 0.000 2.269 44 A HA 0.607 4.927 4.320 0.000 0.000 0.319 44 A C -0.910 176.761 177.584 0.144 0.000 1.110 44 A CA -0.400 51.711 52.037 0.123 0.000 0.847 44 A CB 0.414 19.431 19.000 0.028 0.000 1.161 44 A HN 0.748 nan 8.150 nan 0.000 0.497 45 H N 0.299 119.403 119.070 0.056 0.000 2.623 45 H HA 0.489 5.046 4.556 0.001 0.000 0.299 45 H C -1.488 173.872 175.328 0.054 0.000 1.052 45 H CA -0.261 55.818 56.048 0.052 0.000 1.231 45 H CB 0.869 30.661 29.762 0.050 0.000 1.389 45 H HN 0.489 nan 8.280 nan 0.000 0.469 46 D N 7.087 127.320 120.400 -0.278 0.000 2.434 46 D HA 0.182 4.823 4.640 0.000 0.000 0.275 46 D C -1.836 174.317 176.300 -0.246 0.000 1.172 46 D CA -2.504 51.412 54.000 -0.140 0.000 0.916 46 D CB 1.305 42.142 40.800 0.062 0.000 1.041 46 D HN 0.395 nan 8.370 nan 0.000 0.501 47 P HA -0.120 nan 4.420 nan 0.000 0.223 47 P C 0.562 177.818 177.300 -0.073 0.000 1.144 47 P CA 0.946 63.920 63.100 -0.210 0.000 0.783 47 P CB 0.583 32.241 31.700 -0.070 0.000 0.771 48 E N -0.396 119.781 120.200 -0.039 0.000 2.364 48 E HA -0.008 4.342 4.350 0.000 0.000 0.196 48 E C 0.427 177.009 176.600 -0.030 0.000 0.990 48 E CA -0.074 56.310 56.400 -0.027 0.000 0.886 48 E CB -0.065 29.616 29.700 -0.031 0.000 0.866 48 E HN 0.204 nan 8.360 nan 0.000 0.493 49 E N -0.153 120.043 120.200 -0.007 0.000 3.673 49 E HA -0.312 4.038 4.350 0.000 0.000 0.309 49 E C 1.146 177.739 176.600 -0.012 0.000 0.819 49 E CA 1.104 57.507 56.400 0.006 0.000 1.111 49 E CB -1.199 28.495 29.700 -0.010 0.000 1.561 49 E HN 0.365 nan 8.360 nan 0.000 0.450 50 K N 0.142 120.493 120.400 -0.083 0.000 2.211 50 K HA -0.122 4.198 4.320 0.000 0.000 0.203 50 K C 0.377 176.825 176.600 -0.254 0.000 1.050 50 K CA 1.166 57.325 56.287 -0.213 0.000 0.945 50 K CB -0.180 32.112 32.500 -0.348 0.000 0.732 50 K HN 0.156 nan 8.250 nan 0.000 0.451 51 Y N 3.557 123.844 120.300 -0.022 0.000 2.393 51 Y HA 0.093 4.643 4.550 0.001 0.000 0.338 51 Y C 0.724 176.612 175.900 -0.020 0.000 1.029 51 Y CA -0.815 57.274 58.100 -0.019 0.000 1.239 51 Y CB 0.731 39.180 38.460 -0.019 0.000 1.170 51 Y HN 0.039 nan 8.280 nan 0.000 0.515 52 K N 2.566 123.027 120.400 0.101 0.000 2.502 52 K HA 0.467 4.787 4.320 0.000 0.000 0.252 52 K C -0.696 175.932 176.600 0.048 0.000 1.043 52 K CA -0.964 55.355 56.287 0.054 0.000 0.999 52 K CB 0.709 33.222 32.500 0.021 0.000 1.343 52 K HN 0.540 nan 8.250 nan 0.000 0.513 53 L N 0.478 121.714 121.223 0.023 0.000 2.483 53 L HA 0.196 4.537 4.340 0.000 0.000 0.276 53 L C 1.190 178.065 176.870 0.008 0.000 1.213 53 L CA 2.257 57.101 54.840 0.008 0.000 0.843 53 L CB -0.193 41.868 42.059 0.003 0.000 1.107 53 L HN 1.022 nan 8.230 nan 0.000 0.487 54 G N 2.233 111.029 108.800 -0.006 0.000 2.196 54 G HA2 -0.305 3.656 3.960 0.000 0.000 0.268 54 G HA3 -0.305 3.656 3.960 0.000 0.000 0.268 54 G C 0.168 175.073 174.900 0.008 0.000 0.975 54 G CA 0.465 45.563 45.100 -0.003 0.000 0.648 54 G HN 0.719 nan 8.290 nan 0.000 0.538 55 D N 0.887 121.301 120.400 0.023 0.000 2.342 55 D HA 0.410 5.050 4.640 0.000 0.000 0.260 55 D C 0.845 177.161 176.300 0.028 0.000 1.278 55 D CA -0.102 53.927 54.000 0.047 0.000 0.910 55 D CB 1.168 42.031 40.800 0.105 0.000 1.079 55 D HN 0.202 nan 8.370 nan 0.000 0.496 56 V N 3.927 123.851 119.914 0.017 0.000 2.458 56 V HA 0.153 4.273 4.120 0.000 0.000 0.287 56 V C 0.852 176.946 176.094 -0.000 0.000 1.009 56 V CA 0.033 62.331 62.300 -0.002 0.000 1.091 56 V CB 0.108 31.931 31.823 -0.000 0.000 0.960 56 V HN 0.364 nan 8.190 nan 0.000 0.476 57 V N 2.337 122.225 119.914 -0.044 0.000 3.105 57 V HA 0.752 4.872 4.120 0.000 0.000 0.311 57 V C -0.640 175.397 176.094 -0.096 0.000 1.287 57 V CA -1.045 61.210 62.300 -0.075 0.000 1.066 57 V CB 2.359 34.061 31.823 -0.202 0.000 1.105 57 V HN 0.709 nan 8.190 nan 0.000 0.462 58 E N 0.325 120.462 120.200 -0.105 0.000 2.207 58 E HA 0.749 5.099 4.350 0.000 0.000 0.270 58 E C -1.692 174.848 176.600 -0.100 0.000 0.927 58 E CA -0.686 55.662 56.400 -0.087 0.000 0.799 58 E CB 2.362 32.035 29.700 -0.045 0.000 1.172 58 E HN 0.593 nan 8.360 nan 0.000 0.404 59 I N 2.230 122.754 120.570 -0.075 0.000 2.582 59 I HA 0.406 4.576 4.170 0.000 0.000 0.292 59 I C -0.706 175.477 176.117 0.110 0.000 1.066 59 I CA -0.478 60.817 61.300 -0.008 0.000 1.053 59 I CB 1.794 39.747 38.000 -0.080 0.000 1.241 59 I HN 0.465 nan 8.210 nan 0.000 0.421 60 I N 3.992 124.669 120.570 0.178 0.000 2.474 60 I HA 0.373 4.543 4.170 0.000 0.000 0.294 60 I C 0.153 176.292 176.117 0.037 0.000 1.005 60 I CA -0.604 60.777 61.300 0.134 0.000 1.113 60 I CB 1.570 39.590 38.000 0.034 0.000 1.289 60 I HN 0.731 nan 8.210 nan 0.000 0.436 61 E N 5.404 125.518 120.200 -0.143 0.000 2.614 61 E HA 0.059 4.410 4.350 0.000 0.000 0.245 61 E C -1.043 175.296 176.600 -0.434 0.000 1.039 61 E CA 0.376 56.361 56.400 -0.692 0.000 0.948 61 E CB 0.468 29.961 29.700 -0.345 0.000 0.937 61 E HN 0.615 nan 8.360 nan 0.000 0.498 62 S N 3.622 119.024 115.700 -0.496 0.000 2.810 62 S HA 0.388 4.858 4.470 0.000 0.000 0.315 62 S C -0.509 173.964 174.600 -0.212 0.000 1.138 62 S CA -0.945 57.109 58.200 -0.244 0.000 0.889 62 S CB 1.270 64.387 63.200 -0.138 0.000 1.236 62 S HN 0.610 nan 8.310 nan 0.000 0.548 63 R N 1.469 121.887 120.500 -0.137 0.000 2.640 63 R HA 0.101 4.441 4.340 0.000 0.000 0.270 63 R C -2.641 173.592 176.300 -0.112 0.000 1.024 63 R CA -0.961 55.071 56.100 -0.113 0.000 1.085 63 R CB -0.290 29.956 30.300 -0.091 0.000 0.963 63 R HN 0.206 nan 8.270 nan 0.000 0.426 64 P HA -0.088 nan 4.420 nan 0.000 0.258 64 P C 0.243 177.500 177.300 -0.072 0.000 1.187 64 P CA 0.161 63.223 63.100 -0.065 0.000 0.767 64 P CB 0.299 31.971 31.700 -0.047 0.000 0.770 65 I N 1.235 121.764 120.570 -0.069 0.000 2.522 65 I HA 0.001 4.171 4.170 0.000 0.000 0.240 65 I C 1.393 177.487 176.117 -0.039 0.000 1.078 65 I CA 1.348 62.589 61.300 -0.098 0.000 1.422 65 I CB -1.216 36.705 38.000 -0.132 0.000 1.188 65 I HN 0.353 nan 8.210 nan 0.000 0.442 66 S N -0.309 115.390 115.700 -0.001 0.000 2.851 66 S HA 0.361 4.831 4.470 0.000 0.000 0.317 66 S C 0.806 175.416 174.600 0.016 0.000 1.144 66 S CA -0.604 57.604 58.200 0.013 0.000 0.862 66 S CB 2.534 65.753 63.200 0.032 0.000 1.259 66 S HN 0.124 nan 8.310 nan 0.000 0.564 67 K N 0.778 121.188 120.400 0.016 0.000 1.975 67 K HA -0.144 4.176 4.320 0.000 0.000 0.230 67 K C 1.228 177.840 176.600 0.020 0.000 1.044 67 K CA 1.640 57.935 56.287 0.014 0.000 1.022 67 K CB -0.338 32.169 32.500 0.012 0.000 0.739 67 K HN 0.605 nan 8.250 nan 0.000 0.446 68 R N 1.069 121.583 120.500 0.024 0.000 4.518 68 R HA 0.085 4.426 4.340 0.000 0.000 0.243 68 R C -1.116 175.216 176.300 0.054 0.000 1.720 68 R CA 0.038 56.154 56.100 0.026 0.000 1.526 68 R CB -0.116 30.188 30.300 0.007 0.000 1.425 68 R HN 0.086 nan 8.270 nan 0.000 0.787 69 K N 1.243 121.688 120.400 0.075 0.000 2.690 69 K HA 0.217 4.538 4.320 0.000 0.000 0.264 69 K C -0.937 175.731 176.600 0.112 0.000 1.040 69 K CA -0.599 55.758 56.287 0.117 0.000 0.946 69 K CB 0.932 33.489 32.500 0.094 0.000 1.268 69 K HN 0.143 nan 8.250 nan 0.000 0.473 70 R N 2.874 123.494 120.500 0.200 0.000 2.661 70 R HA 0.345 4.686 4.340 0.000 0.000 0.429 70 R C -1.475 174.749 176.300 -0.126 0.000 1.044 70 R CA -0.098 56.023 56.100 0.036 0.000 1.065 70 R CB 0.403 30.686 30.300 -0.028 0.000 1.377 70 R HN 0.307 nan 8.270 nan 0.000 0.600 71 F N -0.809 119.172 119.950 0.052 0.000 2.613 71 F HA 0.586 5.113 4.527 0.000 0.000 0.310 71 F C 0.095 175.927 175.800 0.054 0.000 1.085 71 F CA -0.881 57.150 58.000 0.052 0.000 0.945 71 F CB 1.921 40.970 39.000 0.082 0.000 1.298 71 F HN -0.284 nan 8.300 nan 0.000 0.455 72 R N 0.821 121.447 120.500 0.210 0.000 2.795 72 R HA 0.744 5.084 4.340 0.000 0.000 0.275 72 R C -1.259 175.085 176.300 0.073 0.000 0.981 72 R CA -1.140 55.049 56.100 0.149 0.000 0.917 72 R CB 2.379 32.750 30.300 0.119 0.000 1.202 72 R HN 0.356 nan 8.270 nan 0.000 0.469 73 V N 1.993 121.900 119.914 -0.012 0.000 3.503 73 V HA 0.053 4.173 4.120 0.000 0.000 0.300 73 V C 0.786 176.817 176.094 -0.106 0.000 1.099 73 V CA -0.095 62.093 62.300 -0.187 0.000 1.117 73 V CB 0.591 32.108 31.823 -0.511 0.000 1.122 73 V HN 0.624 nan 8.190 nan 0.000 0.476 74 L N 0.299 121.429 121.223 -0.155 0.000 3.147 74 L HA 0.452 4.792 4.340 0.000 0.000 0.166 74 L C 0.330 177.240 176.870 0.067 0.000 1.146 74 L CA 0.756 55.584 54.840 -0.019 0.000 0.858 74 L CB 0.667 42.716 42.059 -0.018 0.000 1.500 74 L HN 1.012 nan 8.230 nan 0.000 0.547 75 R N -0.429 120.102 120.500 0.051 0.000 2.690 75 R HA 0.443 4.783 4.340 0.000 0.000 0.269 75 R C -1.466 174.945 176.300 0.185 0.000 1.037 75 R CA -0.767 55.446 56.100 0.190 0.000 0.877 75 R CB 1.359 31.725 30.300 0.111 0.000 1.255 75 R HN 0.001 nan 8.270 nan 0.000 0.467 76 L N 1.555 122.937 121.223 0.264 0.000 2.439 76 L HA 0.259 4.599 4.340 0.000 0.000 0.269 76 L C -0.012 176.908 176.870 0.084 0.000 1.179 76 L CA 0.295 55.243 54.840 0.181 0.000 0.828 76 L CB 1.724 43.875 42.059 0.152 0.000 1.106 76 L HN 0.698 nan 8.230 nan 0.000 0.467 77 V N 1.900 121.848 119.914 0.056 0.000 3.307 77 V HA 0.276 4.396 4.120 0.000 0.000 0.244 77 V C -0.259 175.851 176.094 0.026 0.000 1.196 77 V CA 0.708 63.027 62.300 0.031 0.000 1.132 77 V CB -0.307 31.525 31.823 0.015 0.000 0.875 77 V HN 0.935 nan 8.190 nan 0.000 0.468 78 E N -1.497 118.721 120.200 0.030 0.000 2.431 78 E HA 0.287 4.637 4.350 0.000 0.000 0.287 78 E C -0.019 176.596 176.600 0.025 0.000 1.032 78 E CA 0.223 56.637 56.400 0.023 0.000 0.839 78 E CB 1.315 31.024 29.700 0.015 0.000 1.218 78 E HN -0.180 nan 8.360 nan 0.000 0.424 79 S N 2.189 117.902 115.700 0.020 0.000 2.311 79 S HA 0.116 4.586 4.470 0.000 0.000 0.209 79 S C 1.119 175.728 174.600 0.015 0.000 1.029 79 S CA 1.004 59.215 58.200 0.019 0.000 0.968 79 S CB -0.656 62.551 63.200 0.011 0.000 0.946 79 S HN 0.684 nan 8.310 nan 0.000 0.450 80 G N 1.416 110.222 108.800 0.011 0.000 2.367 80 G HA2 0.344 4.304 3.960 0.000 0.000 0.282 80 G HA3 0.344 4.304 3.960 0.000 0.000 0.282 80 G C 0.125 175.031 174.900 0.010 0.000 1.140 80 G CA -0.258 44.848 45.100 0.009 0.000 1.088 80 G HN 0.437 nan 8.290 nan 0.000 0.431 81 R N 2.863 123.369 120.500 0.010 0.000 2.521 81 R HA 0.039 4.380 4.340 0.000 0.000 0.436 81 R C 1.138 177.444 176.300 0.011 0.000 0.917 81 R CA -0.520 55.586 56.100 0.010 0.000 1.080 81 R CB 0.180 30.485 30.300 0.008 0.000 1.530 81 R HN 0.487 nan 8.270 nan 0.000 0.596 82 M N 1.099 120.706 119.600 0.012 0.000 2.279 82 M HA -0.137 4.344 4.480 0.000 0.000 0.264 82 M C 1.608 177.920 176.300 0.021 0.000 1.062 82 M CA 1.621 56.931 55.300 0.016 0.000 1.099 82 M CB -0.814 31.795 32.600 0.015 0.000 1.394 82 M HN 0.141 nan 8.290 nan 0.000 0.426 83 D N 0.440 120.850 120.400 0.017 0.000 2.149 83 D HA -0.201 4.439 4.640 0.000 0.000 0.198 83 D C 2.069 178.384 176.300 0.025 0.000 0.990 83 D CA 1.334 55.345 54.000 0.018 0.000 0.839 83 D CB -0.935 39.873 40.800 0.013 0.000 0.948 83 D HN 0.377 nan 8.370 nan 0.000 0.460 84 L N 0.354 121.592 121.223 0.024 0.000 2.056 84 L HA -0.115 4.225 4.340 0.000 0.000 0.207 84 L C 2.874 179.776 176.870 0.054 0.000 1.078 84 L CA 0.624 55.483 54.840 0.032 0.000 0.749 84 L CB -0.415 41.657 42.059 0.021 0.000 0.901 84 L HN -0.059 nan 8.230 nan 0.000 0.433 85 V N -0.213 119.728 119.914 0.044 0.000 2.380 85 V HA -0.279 3.841 4.120 0.000 0.000 0.251 85 V C 2.579 178.745 176.094 0.121 0.000 1.063 85 V CA 1.666 64.005 62.300 0.065 0.000 1.055 85 V CB -0.602 31.243 31.823 0.037 0.000 0.657 85 V HN 0.450 nan 8.190 nan 0.000 0.455 86 E N 0.257 120.502 120.200 0.076 0.000 2.023 86 E HA -0.218 4.133 4.350 0.000 0.000 0.196 86 E C 2.273 178.910 176.600 0.062 0.000 1.003 86 E CA 1.145 57.582 56.400 0.061 0.000 0.809 86 E CB -0.467 29.252 29.700 0.032 0.000 0.755 86 E HN 0.473 nan 8.360 nan 0.000 0.449 87 K N 0.478 120.912 120.400 0.056 0.000 2.107 87 K HA -0.215 4.105 4.320 0.000 0.000 0.211 87 K C 2.176 178.808 176.600 0.054 0.000 1.049 87 K CA 1.353 57.663 56.287 0.039 0.000 0.927 87 K CB -0.861 31.665 32.500 0.043 0.000 0.714 87 K HN 0.319 nan 8.250 nan 0.000 0.452 88 Y N 1.439 121.733 120.300 -0.009 0.000 2.109 88 Y HA -0.147 4.403 4.550 0.000 0.000 0.285 88 Y C 2.200 178.096 175.900 -0.007 0.000 1.131 88 Y CA 1.385 59.484 58.100 -0.001 0.000 1.121 88 Y CB -0.415 38.053 38.460 0.014 0.000 0.987 88 Y HN -0.098 nan 8.280 nan 0.000 0.495 89 L N -0.035 121.263 121.223 0.126 0.000 1.990 89 L HA -0.289 4.052 4.340 0.000 0.000 0.213 89 L C 2.374 179.182 176.870 -0.103 0.000 1.072 89 L CA 1.274 56.123 54.840 0.015 0.000 0.755 89 L CB -0.813 41.311 42.059 0.108 0.000 0.889 89 L HN 0.333 nan 8.230 nan 0.000 0.432 90 I N -0.237 120.288 120.570 -0.074 0.000 2.264 90 I HA -0.288 3.882 4.170 0.000 0.000 0.248 90 I C 2.664 178.669 176.117 -0.186 0.000 1.111 90 I CA 1.468 62.708 61.300 -0.099 0.000 1.382 90 I CB -1.276 36.684 38.000 -0.068 0.000 1.060 90 I HN 0.336 nan 8.210 nan 0.000 0.418 91 R N 0.556 120.906 120.500 -0.249 0.000 2.073 91 R HA -0.143 4.197 4.340 0.000 0.000 0.234 91 R C 2.533 178.493 176.300 -0.566 0.000 1.134 91 R CA 1.148 57.001 56.100 -0.412 0.000 0.952 91 R CB 0.012 30.094 30.300 -0.363 0.000 0.850 91 R HN 0.239 nan 8.270 nan 0.000 0.433 92 R N 0.632 120.901 120.500 -0.386 0.000 2.080 92 R HA -0.172 4.168 4.340 0.000 0.000 0.236 92 R C 2.250 178.497 176.300 -0.088 0.000 1.137 92 R CA 1.680 57.679 56.100 -0.168 0.000 0.943 92 R CB -0.798 29.386 30.300 -0.193 0.000 0.846 92 R HN 0.490 nan 8.270 nan 0.000 0.431 93 Q N 0.607 120.340 119.800 -0.111 0.000 2.029 93 Q HA -0.193 4.148 4.340 0.000 0.000 0.209 93 Q C 1.825 177.787 176.000 -0.063 0.000 0.999 93 Q CA 1.861 57.627 55.803 -0.061 0.000 0.857 93 Q CB -0.320 28.382 28.738 -0.060 0.000 0.926 93 Q HN 0.346 nan 8.270 nan 0.000 0.415 94 N N -0.032 118.585 118.700 -0.139 0.000 2.258 94 N HA -0.179 4.562 4.740 0.000 0.000 0.187 94 N C 1.446 176.922 175.510 -0.055 0.000 1.012 94 N CA 1.227 54.201 53.050 -0.126 0.000 0.870 94 N CB -0.480 37.891 38.487 -0.193 0.000 0.977 94 N HN 0.415 nan 8.380 nan 0.000 0.434 95 Y N 1.084 121.355 120.300 -0.048 0.000 2.128 95 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 95 Y C 2.689 178.571 175.900 -0.031 0.000 1.154 95 Y CA 0.946 59.021 58.100 -0.042 0.000 1.149 95 Y CB -0.083 38.345 38.460 -0.054 0.000 0.976 95 Y HN 0.140 nan 8.280 nan 0.000 0.505 96 Q N 0.790 120.672 119.800 0.136 0.000 2.234 96 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 96 Q C 1.658 177.686 176.000 0.047 0.000 0.980 96 Q CA 1.876 57.720 55.803 0.069 0.000 0.869 96 Q CB -0.256 28.508 28.738 0.042 0.000 0.912 96 Q HN 0.487 nan 8.270 nan 0.000 0.436 97 S N -1.216 114.509 115.700 0.042 0.000 2.597 97 S HA 0.207 4.677 4.470 0.000 0.000 0.224 97 S C 1.488 176.107 174.600 0.032 0.000 0.955 97 S CA -0.354 57.861 58.200 0.025 0.000 0.933 97 S CB 0.128 63.332 63.200 0.007 0.000 0.788 97 S HN 0.355 nan 8.310 nan 0.000 0.488 98 L N 1.237 122.494 121.223 0.056 0.000 2.575 98 L HA 0.220 4.560 4.340 0.000 0.000 0.228 98 L C 1.672 178.565 176.870 0.038 0.000 1.075 98 L CA 0.211 55.086 54.840 0.058 0.000 0.867 98 L CB -0.263 41.862 42.059 0.110 0.000 1.097 98 L HN 0.411 nan 8.230 nan 0.000 0.485 99 S N -0.211 115.508 115.700 0.032 0.000 2.546 99 S HA 0.388 4.858 4.470 0.000 0.000 0.265 99 S C 0.148 174.755 174.600 0.011 0.000 1.190 99 S CA -0.587 57.622 58.200 0.015 0.000 1.014 99 S CB 0.928 64.133 63.200 0.008 0.000 1.087 99 S HN -0.040 nan 8.310 nan 0.000 0.525 100 K N 0.000 120.403 120.400 0.006 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.290 56.287 0.004 0.000 0.838 100 K CB 0.000 32.501 32.500 0.002 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543