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 1zxi_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVPFE E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.010 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 A N 1.759 124.578 122.820 -0.002 0.000 2.312 4 A HA 0.423 4.743 4.320 -0.000 0.000 0.328 4 A C -0.992 176.607 177.584 0.025 0.000 1.158 4 A CA -0.455 51.585 52.037 0.004 0.000 0.821 4 A CB 0.641 19.620 19.000 -0.034 0.000 1.170 4 A HN 0.706 nan 8.150 nan 0.000 0.490 5 H N 2.804 121.852 119.070 -0.037 0.000 2.517 5 H HA 0.568 5.124 4.556 -0.000 0.000 0.317 5 H C -0.797 174.502 175.328 -0.048 0.000 1.080 5 H CA -0.154 55.874 56.048 -0.033 0.000 1.301 5 H CB 0.666 30.418 29.762 -0.017 0.000 1.425 5 H HN 0.682 nan 8.280 nan 0.000 0.471 6 I N 1.623 121.838 120.570 -0.592 0.000 2.646 6 I HA 0.549 4.719 4.170 -0.000 0.000 0.299 6 I C -1.178 174.646 176.117 -0.488 0.000 1.036 6 I CA -0.918 60.113 61.300 -0.448 0.000 1.074 6 I CB 2.729 40.525 38.000 -0.340 0.000 1.258 6 I HN 0.494 nan 8.210 nan 0.000 0.430 7 E N 5.934 125.973 120.200 -0.269 0.000 2.256 7 E HA 0.737 5.087 4.350 -0.000 0.000 0.268 7 E C -1.138 175.423 176.600 -0.065 0.000 0.877 7 E CA -0.747 55.571 56.400 -0.137 0.000 0.757 7 E CB 3.004 32.669 29.700 -0.058 0.000 1.183 7 E HN 0.717 nan 8.360 nan 0.000 0.418 8 L N -1.690 119.524 121.223 -0.015 0.000 2.816 8 L HA 0.738 5.078 4.340 -0.000 0.000 0.262 8 L C -0.979 175.915 176.870 0.040 0.000 1.106 8 L CA -0.982 53.864 54.840 0.010 0.000 0.973 8 L CB 2.047 44.113 42.059 0.011 0.000 1.570 8 L HN 0.260 nan 8.230 nan 0.000 0.379 9 T N 1.573 116.152 114.554 0.041 0.000 2.809 9 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 9 T C -0.551 174.181 174.700 0.054 0.000 0.992 9 T CA -0.099 62.028 62.100 0.045 0.000 0.957 9 T CB 1.257 70.136 68.868 0.018 0.000 0.942 9 T HN 0.425 nan 8.240 nan 0.000 0.439 10 I N 3.270 123.885 120.570 0.077 0.000 2.418 10 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 10 I C -0.197 175.970 176.117 0.085 0.000 1.008 10 I CA -0.946 60.398 61.300 0.073 0.000 1.104 10 I CB 1.468 39.517 38.000 0.083 0.000 1.264 10 I HN 0.596 nan 8.210 nan 0.000 0.438 11 N N 4.971 123.690 118.700 0.031 0.000 2.727 11 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 11 N C 0.920 176.353 175.510 -0.129 0.000 1.048 11 N CA 1.329 54.381 53.050 0.002 0.000 0.714 11 N CB -0.996 37.535 38.487 0.073 0.000 0.959 11 N HN 1.193 nan 8.380 nan 0.000 0.544 12 G N -1.712 106.999 108.800 -0.148 0.000 2.179 12 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 12 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 12 G C -0.188 174.498 174.900 -0.358 0.000 0.977 12 G CA 0.803 45.743 45.100 -0.267 0.000 0.641 12 G HN 0.769 nan 8.290 nan 0.000 0.533 13 H N 0.615 119.686 119.070 0.003 0.000 2.469 13 H HA 0.549 5.105 4.556 -0.000 0.000 0.342 13 H C -2.483 172.854 175.328 0.015 0.000 1.115 13 H CA -1.993 54.059 56.048 0.007 0.000 1.204 13 H CB 1.631 31.394 29.762 0.002 0.000 1.492 13 H HN 0.083 nan 8.280 nan 0.000 0.499 14 P HA 0.059 nan 4.420 nan 0.000 0.271 14 P C -0.825 176.534 177.300 0.098 0.000 1.216 14 P CA -0.084 63.069 63.100 0.090 0.000 0.776 14 P CB 0.813 32.555 31.700 0.070 0.000 0.881 15 V N 2.736 122.702 119.914 0.087 0.000 2.709 15 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 15 V C -0.277 175.864 176.094 0.078 0.000 1.062 15 V CA -0.476 61.883 62.300 0.099 0.000 0.901 15 V CB 2.007 33.916 31.823 0.144 0.000 1.003 15 V HN 0.498 nan 8.190 nan 0.000 0.425 16 E N 2.571 122.822 120.200 0.085 0.000 2.256 16 E HA 0.832 5.182 4.350 -0.000 0.000 0.268 16 E C -0.882 175.766 176.600 0.080 0.000 0.877 16 E CA -0.336 56.093 56.400 0.048 0.000 0.757 16 E CB 2.103 31.884 29.700 0.135 0.000 1.183 16 E HN 1.008 nan 8.360 nan 0.000 0.418 17 A N 3.803 126.615 122.820 -0.012 0.000 2.599 17 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 17 A C -1.866 175.730 177.584 0.019 0.000 1.101 17 A CA -0.735 51.354 52.037 0.087 0.000 0.674 17 A CB 1.130 20.293 19.000 0.272 0.000 1.277 17 A HN 0.555 nan 8.150 nan 0.000 0.419 18 L N 1.143 122.421 121.223 0.091 0.000 2.333 18 L HA 0.726 5.066 4.340 -0.000 0.000 0.280 18 L C -0.561 176.336 176.870 0.044 0.000 1.004 18 L CA -0.971 53.910 54.840 0.069 0.000 0.820 18 L CB 1.699 43.815 42.059 0.096 0.000 1.247 18 L HN 0.787 nan 8.230 nan 0.000 0.416 19 V N -0.976 118.931 119.914 -0.011 0.000 3.078 19 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 19 V C -0.598 175.490 176.094 -0.010 0.000 1.138 19 V CA -0.971 61.326 62.300 -0.005 0.000 1.007 19 V CB 2.241 34.008 31.823 -0.094 0.000 1.045 19 V HN 0.549 nan 8.190 nan 0.000 0.432 20 E N 2.351 122.556 120.200 0.008 0.000 2.349 20 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 20 E C -1.975 174.599 176.600 -0.043 0.000 1.064 20 E CA -2.034 54.358 56.400 -0.013 0.000 0.886 20 E CB 1.698 31.399 29.700 0.000 0.000 1.036 20 E HN 0.536 nan 8.360 nan 0.000 0.413 21 P HA -0.166 nan 4.420 nan 0.000 0.216 21 P C 1.050 178.175 177.300 -0.293 0.000 1.150 21 P CA 1.564 64.556 63.100 -0.179 0.000 0.837 21 P CB 0.135 31.708 31.700 -0.211 0.000 0.786 22 R N -1.350 119.012 120.500 -0.230 0.000 2.307 22 R HA 0.068 4.408 4.340 -0.000 0.000 0.199 22 R C 0.066 176.488 176.300 0.203 0.000 1.000 22 R CA 0.531 56.523 56.100 -0.182 0.000 1.023 22 R CB -1.305 28.951 30.300 -0.072 0.000 0.908 22 R HN -0.046 nan 8.270 nan 0.000 0.473 23 T N 2.679 117.339 114.554 0.176 0.000 2.784 23 T HA 0.156 4.506 4.350 -0.000 0.000 0.291 23 T C 0.208 175.125 174.700 0.362 0.000 0.942 23 T CA -0.125 62.127 62.100 0.253 0.000 1.161 23 T CB 0.518 69.497 68.868 0.186 0.000 0.885 23 T HN 0.143 nan 8.240 nan 0.000 0.534 24 L N 4.005 125.438 121.223 0.351 0.000 2.461 24 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 24 L C 1.775 178.727 176.870 0.137 0.000 1.197 24 L CA -0.637 54.304 54.840 0.169 0.000 0.836 24 L CB 0.242 42.321 42.059 0.033 0.000 1.105 24 L HN 0.535 nan 8.230 nan 0.000 0.477 25 L N 3.262 124.521 121.223 0.060 0.000 2.079 25 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 25 L C 2.014 178.941 176.870 0.095 0.000 1.081 25 L CA 1.726 56.634 54.840 0.113 0.000 0.752 25 L CB -0.503 41.584 42.059 0.047 0.000 0.896 25 L HN 0.677 nan 8.230 nan 0.000 0.433 26 I N -0.755 119.786 120.570 -0.050 0.000 2.264 26 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 26 I C 2.266 178.334 176.117 -0.083 0.000 1.111 26 I CA 1.830 63.056 61.300 -0.122 0.000 1.382 26 I CB -0.463 37.391 38.000 -0.243 0.000 1.060 26 I HN 0.463 nan 8.210 nan 0.000 0.418 27 H N -1.760 117.356 119.070 0.077 0.000 2.436 27 H HA -0.089 4.467 4.556 -0.000 0.000 0.294 27 H C 1.844 177.227 175.328 0.091 0.000 1.048 27 H CA 1.394 57.486 56.048 0.074 0.000 1.353 27 H CB -0.194 29.621 29.762 0.088 0.000 1.414 27 H HN 0.407 nan 8.280 nan 0.000 0.536 28 F N 1.429 121.453 119.950 0.123 0.000 2.102 28 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 28 F C 1.929 177.754 175.800 0.041 0.000 1.105 28 F CA 1.294 59.337 58.000 0.072 0.000 1.239 28 F CB -0.494 38.537 39.000 0.050 0.000 0.991 28 F HN 0.038 nan 8.300 nan 0.000 0.474 29 I N 0.099 120.580 120.570 -0.148 0.000 2.179 29 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 29 I C 2.572 178.567 176.117 -0.204 0.000 1.088 29 I CA 1.473 62.618 61.300 -0.258 0.000 1.357 29 I CB -0.428 37.522 38.000 -0.085 0.000 1.051 29 I HN 0.097 nan 8.210 nan 0.000 0.409 30 R N 0.182 120.629 120.500 -0.089 0.000 2.062 30 R HA -0.060 4.279 4.340 -0.000 0.000 0.226 30 R C 2.196 178.474 176.300 -0.035 0.000 1.125 30 R CA 0.896 56.970 56.100 -0.044 0.000 0.966 30 R CB -0.084 30.233 30.300 0.029 0.000 0.861 30 R HN 0.301 nan 8.270 nan 0.000 0.433 31 E N 0.643 120.842 120.200 -0.003 0.000 2.122 31 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 31 E C 1.939 178.512 176.600 -0.046 0.000 0.977 31 E CA 1.017 57.417 56.400 -0.000 0.000 0.820 31 E CB 0.200 29.927 29.700 0.045 0.000 0.770 31 E HN 0.448 nan 8.360 nan 0.000 0.462 32 Q N -0.100 119.632 119.800 -0.114 0.000 2.324 32 Q HA 0.065 4.405 4.340 -0.000 0.000 0.207 32 Q C 1.742 177.597 176.000 -0.243 0.000 0.928 32 Q CA 0.476 56.193 55.803 -0.143 0.000 0.890 32 Q CB 0.335 29.029 28.738 -0.074 0.000 1.001 32 Q HN 0.064 nan 8.270 nan 0.000 0.517 33 Q N 0.442 120.001 119.800 -0.402 0.000 2.319 33 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 33 Q C -0.292 175.593 176.000 -0.191 0.000 0.896 33 Q CA 0.102 55.708 55.803 -0.329 0.000 0.942 33 Q CB 0.244 28.705 28.738 -0.462 0.000 1.083 33 Q HN 0.444 nan 8.270 nan 0.000 0.510 34 N N 0.499 119.108 118.700 -0.153 0.000 2.708 34 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 34 N C -0.824 174.630 175.510 -0.093 0.000 1.097 34 N CA -0.020 52.972 53.050 -0.096 0.000 0.710 34 N CB -1.119 37.325 38.487 -0.072 0.000 1.032 34 N HN 0.205 nan 8.380 nan 0.000 0.551 35 L N 1.540 122.693 121.223 -0.118 0.000 2.397 35 L HA 0.151 4.491 4.340 -0.000 0.000 0.263 35 L C 1.545 178.353 176.870 -0.104 0.000 1.136 35 L CA -0.156 54.619 54.840 -0.108 0.000 1.019 35 L CB 0.267 42.254 42.059 -0.120 0.000 1.352 35 L HN 0.175 nan 8.230 nan 0.000 0.420 36 T N -3.502 111.006 114.554 -0.078 0.000 3.252 36 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 36 T C 1.717 176.342 174.700 -0.125 0.000 1.123 36 T CA 0.357 62.423 62.100 -0.057 0.000 1.006 36 T CB 0.367 69.238 68.868 0.005 0.000 0.992 36 T HN 0.563 nan 8.240 nan 0.000 0.547 37 G N 1.692 110.372 108.800 -0.200 0.000 2.402 37 G HA2 0.265 4.225 3.960 -0.000 0.000 0.216 37 G HA3 0.265 4.225 3.960 -0.000 0.000 0.216 37 G C 0.818 175.310 174.900 -0.680 0.000 1.162 37 G CA 0.104 44.993 45.100 -0.351 0.000 0.777 37 G HN 0.834 nan 8.290 nan 0.000 0.539 38 A N 0.129 122.688 122.820 -0.435 0.000 2.511 38 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 38 A C -0.329 176.990 177.584 -0.443 0.000 1.069 38 A CA -0.004 51.787 52.037 -0.410 0.000 0.763 38 A CB -0.059 18.812 19.000 -0.214 0.000 1.001 38 A HN 0.607 nan 8.150 nan 0.000 0.498 39 H N -0.075 118.838 119.070 -0.262 0.000 2.771 39 H HA 0.619 5.175 4.556 -0.000 0.000 0.367 39 H C -0.904 174.311 175.328 -0.189 0.000 1.172 39 H CA -0.863 54.982 56.048 -0.339 0.000 1.186 39 H CB 1.808 31.004 29.762 -0.943 0.000 1.790 39 H HN 0.551 nan 8.280 nan 0.000 0.556 40 I N 1.096 121.726 120.570 0.100 0.000 2.362 40 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 40 I C 0.648 176.900 176.117 0.226 0.000 0.994 40 I CA 0.054 61.419 61.300 0.110 0.000 1.158 40 I CB 1.616 39.675 38.000 0.098 0.000 1.315 40 I HN 0.887 nan 8.210 nan 0.000 0.451 41 G N 4.920 113.826 108.800 0.177 0.000 3.228 41 G HA2 0.297 4.257 3.960 -0.000 0.000 0.245 41 G HA3 0.297 4.257 3.960 -0.000 0.000 0.245 41 G C 0.028 175.004 174.900 0.126 0.000 1.051 41 G CA 0.201 45.428 45.100 0.212 0.000 0.809 41 G HN 0.712 nan 8.290 nan 0.000 0.531 42 C N -1.113 118.247 119.300 0.099 0.000 3.284 42 C HA 0.672 5.133 4.460 -0.000 0.000 0.348 42 C C -0.753 174.280 174.990 0.071 0.000 1.448 42 C CA -0.171 58.898 59.018 0.085 0.000 1.223 42 C CB 1.592 29.395 27.740 0.105 0.000 1.588 42 C HN 0.159 nan 8.230 nan 0.000 0.451 43 D N -0.737 119.706 120.400 0.072 0.000 2.513 43 D HA 0.174 4.814 4.640 -0.000 0.000 0.222 43 D C 0.945 177.281 176.300 0.060 0.000 1.210 43 D CA 0.735 54.770 54.000 0.059 0.000 0.825 43 D CB -0.191 40.644 40.800 0.058 0.000 1.037 43 D HN 0.901 nan 8.370 nan 0.000 0.506 44 T N -3.921 110.689 114.554 0.094 0.000 3.091 44 T HA 0.282 4.632 4.350 -0.000 0.000 0.277 44 T C 0.551 175.239 174.700 -0.021 0.000 0.996 44 T CA 0.053 62.216 62.100 0.106 0.000 0.897 44 T CB -0.048 68.986 68.868 0.276 0.000 1.109 44 T HN -0.069 nan 8.240 nan 0.000 0.534 45 S N 0.465 116.144 115.700 -0.035 0.000 3.361 45 S HA -0.206 4.264 4.470 -0.000 0.000 0.288 45 S C 0.671 175.158 174.600 -0.189 0.000 1.269 45 S CA 1.210 59.336 58.200 -0.124 0.000 0.976 45 S CB -2.032 61.065 63.200 -0.173 0.000 1.162 45 S HN 0.862 nan 8.310 nan 0.000 0.643 46 H N -0.148 118.919 119.070 -0.005 0.000 2.431 46 H HA 0.105 4.661 4.556 -0.000 0.000 0.295 46 H C 2.458 177.791 175.328 0.008 0.000 1.038 46 H CA 1.436 57.484 56.048 -0.001 0.000 1.360 46 H CB -0.190 29.577 29.762 0.008 0.000 1.433 46 H HN 0.780 nan 8.280 nan 0.000 0.536 47 C N -0.333 119.051 119.300 0.141 0.000 2.446 47 C HA 0.312 4.772 4.460 -0.000 0.000 0.279 47 C C 2.336 177.368 174.990 0.071 0.000 1.366 47 C CA 0.482 59.566 59.018 0.109 0.000 1.763 47 C CB -0.698 27.109 27.740 0.112 0.000 1.929 47 C HN 0.721 nan 8.230 nan 0.000 0.509 48 G N 0.449 109.269 108.800 0.032 0.000 2.168 48 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.263 48 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.263 48 G C 1.217 176.115 174.900 -0.003 0.000 0.977 48 G CA 0.826 45.929 45.100 0.006 0.000 0.659 48 G HN 1.523 nan 8.290 nan 0.000 0.533 49 A N -0.254 122.571 122.820 0.008 0.000 2.121 49 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 49 A C 2.455 179.988 177.584 -0.084 0.000 1.154 49 A CA 2.291 54.312 52.037 -0.027 0.000 0.679 49 A CB -0.839 18.159 19.000 -0.004 0.000 0.795 49 A HN 1.781 nan 8.150 nan 0.000 0.458 50 C N -1.952 117.307 119.300 -0.069 0.000 2.693 50 C HA 0.332 4.792 4.460 -0.000 0.000 0.286 50 C C 0.825 175.763 174.990 -0.088 0.000 1.277 50 C CA -0.483 58.479 59.018 -0.093 0.000 1.705 50 C CB -2.163 25.525 27.740 -0.086 0.000 1.879 50 C HN 0.317 nan 8.230 nan 0.000 0.607 51 T N 2.939 117.448 114.554 -0.076 0.000 2.867 51 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 51 T C 0.283 174.943 174.700 -0.066 0.000 0.989 51 T CA 0.634 62.697 62.100 -0.062 0.000 1.159 51 T CB 0.646 69.487 68.868 -0.045 0.000 0.928 51 T HN 0.824 nan 8.240 nan 0.000 0.538 52 V N 0.469 120.354 119.914 -0.048 0.000 3.102 52 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 52 V C -0.828 175.259 176.094 -0.011 0.000 1.135 52 V CA -1.389 60.888 62.300 -0.039 0.000 1.022 52 V CB 2.377 34.178 31.823 -0.036 0.000 1.056 52 V HN 0.629 nan 8.190 nan 0.000 0.436 53 D N 1.543 121.949 120.400 0.009 0.000 2.274 53 D HA 0.591 5.231 4.640 -0.000 0.000 0.239 53 D C -0.875 175.440 176.300 0.025 0.000 1.104 53 D CA 0.016 54.041 54.000 0.041 0.000 0.840 53 D CB 1.353 42.223 40.800 0.117 0.000 1.100 53 D HN 0.864 nan 8.370 nan 0.000 0.477 54 L N 3.548 124.780 121.223 0.016 0.000 2.406 54 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 54 L C -0.819 176.055 176.870 0.008 0.000 0.980 54 L CA -0.612 54.234 54.840 0.011 0.000 0.831 54 L CB 1.361 43.422 42.059 0.003 0.000 1.253 54 L HN 0.374 nan 8.230 nan 0.000 0.406 55 D N 4.544 124.950 120.400 0.009 0.000 2.692 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 55 D C 1.070 177.371 176.300 0.002 0.000 1.172 55 D CA 1.689 55.692 54.000 0.005 0.000 0.636 55 D CB -0.808 39.993 40.800 0.001 0.000 1.028 55 D HN 1.157 nan 8.370 nan 0.000 0.419 56 G N -1.282 107.523 108.800 0.007 0.000 2.153 56 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 56 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 56 G C 0.292 175.186 174.900 -0.009 0.000 0.994 56 G CA 0.718 45.816 45.100 -0.003 0.000 0.698 56 G HN 0.468 nan 8.290 nan 0.000 0.521 57 M N 0.240 119.838 119.600 -0.003 0.000 2.530 57 M HA 0.512 4.992 4.480 -0.000 0.000 0.307 57 M C -0.153 176.144 176.300 -0.005 0.000 1.161 57 M CA -0.650 54.645 55.300 -0.009 0.000 0.903 57 M CB 2.388 34.981 32.600 -0.011 0.000 1.711 57 M HN -0.007 nan 8.290 nan 0.000 0.451 58 S N 1.769 117.463 115.700 -0.011 0.000 2.465 58 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 58 S C -0.516 174.070 174.600 -0.025 0.000 1.201 58 S CA -0.678 57.515 58.200 -0.012 0.000 1.053 58 S CB 0.555 63.747 63.200 -0.014 0.000 0.953 58 S HN 0.431 nan 8.310 nan 0.000 0.488 59 V N 4.423 124.320 119.914 -0.027 0.000 2.656 59 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 59 V C -0.223 175.841 176.094 -0.051 0.000 1.051 59 V CA -1.016 61.260 62.300 -0.040 0.000 0.893 59 V CB 2.088 33.889 31.823 -0.035 0.000 0.999 59 V HN 0.709 nan 8.190 nan 0.000 0.426 60 K N 2.283 122.645 120.400 -0.064 0.000 2.262 60 K HA 0.151 4.471 4.320 -0.000 0.000 0.288 60 K C 1.241 177.789 176.600 -0.087 0.000 1.090 60 K CA 0.145 56.389 56.287 -0.073 0.000 0.918 60 K CB 0.681 33.134 32.500 -0.078 0.000 1.139 60 K HN 0.876 nan 8.250 nan 0.000 0.462 61 S N 0.419 116.070 115.700 -0.082 0.000 2.500 61 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 61 S C 1.877 176.403 174.600 -0.125 0.000 0.989 61 S CA 0.880 59.027 58.200 -0.087 0.000 0.951 61 S CB -0.721 62.441 63.200 -0.062 0.000 0.759 61 S HN 0.811 nan 8.310 nan 0.000 0.523 62 C N 0.143 119.361 119.300 -0.137 0.000 2.576 62 C HA 0.344 4.804 4.460 -0.000 0.000 0.267 62 C C 1.341 176.221 174.990 -0.183 0.000 1.364 62 C CA -0.045 58.874 59.018 -0.165 0.000 1.723 62 C CB -1.751 25.912 27.740 -0.128 0.000 1.778 62 C HN 0.466 nan 8.230 nan 0.000 0.572 63 T N 1.096 115.537 114.554 -0.188 0.000 3.355 63 T HA 0.426 4.776 4.350 -0.000 0.000 0.276 63 T C -0.459 174.074 174.700 -0.277 0.000 1.003 63 T CA 0.168 62.133 62.100 -0.225 0.000 0.943 63 T CB -0.248 68.525 68.868 -0.158 0.000 1.158 63 T HN 0.687 nan 8.240 nan 0.000 0.513 64 M N 1.009 120.406 119.600 -0.338 0.000 2.465 64 M HA 0.568 5.048 4.480 -0.000 0.000 0.284 64 M C -1.913 174.172 176.300 -0.358 0.000 1.212 64 M CA -0.778 54.335 55.300 -0.311 0.000 0.910 64 M CB 1.717 34.236 32.600 -0.134 0.000 1.725 64 M HN -0.028 nan 8.290 nan 0.000 0.477 65 F N 1.649 121.591 119.950 -0.014 0.000 2.379 65 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 65 F C 1.308 177.084 175.800 -0.041 0.000 1.096 65 F CA 0.195 58.187 58.000 -0.014 0.000 1.105 65 F CB 1.338 40.328 39.000 -0.016 0.000 1.189 65 F HN 0.808 nan 8.300 nan 0.000 0.515 66 A N 1.690 124.591 122.820 0.134 0.000 1.948 66 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 66 A C 2.154 179.674 177.584 -0.107 0.000 1.177 66 A CA 2.361 54.360 52.037 -0.063 0.000 0.636 66 A CB -1.321 17.534 19.000 -0.241 0.000 0.815 66 A HN 0.762 nan 8.150 nan 0.000 0.449 67 V N -2.454 117.439 119.914 -0.036 0.000 2.594 67 V HA -0.309 3.811 4.120 -0.000 0.000 0.253 67 V C 2.035 178.116 176.094 -0.022 0.000 1.069 67 V CA 2.202 64.467 62.300 -0.058 0.000 1.082 67 V CB -1.279 30.516 31.823 -0.048 0.000 0.680 67 V HN 0.635 nan 8.190 nan 0.000 0.469 68 Q N 0.869 120.692 119.800 0.038 0.000 2.291 68 Q HA 0.132 4.472 4.340 -0.000 0.000 0.205 68 Q C 2.088 178.086 176.000 -0.003 0.000 0.970 68 Q CA 1.385 57.209 55.803 0.034 0.000 0.876 68 Q CB -0.250 28.528 28.738 0.067 0.000 0.935 68 Q HN 0.779 nan 8.270 nan 0.000 0.455 69 A N 0.844 123.649 122.820 -0.026 0.000 2.337 69 A HA 0.036 4.356 4.320 -0.000 0.000 0.227 69 A C 0.288 177.838 177.584 -0.056 0.000 1.259 69 A CA -0.405 51.612 52.037 -0.033 0.000 0.870 69 A CB -0.150 18.835 19.000 -0.024 0.000 0.927 69 A HN 0.147 nan 8.150 nan 0.000 0.497 70 N N 0.520 119.177 118.700 -0.071 0.000 2.454 70 N HA 0.294 5.034 4.740 -0.000 0.000 0.260 70 N C 1.297 176.779 175.510 -0.047 0.000 1.218 70 N CA 1.669 54.668 53.050 -0.084 0.000 0.904 70 N CB 0.345 38.783 38.487 -0.082 0.000 1.065 70 N HN 0.597 nan 8.380 nan 0.000 0.462 71 G N 1.088 109.862 108.800 -0.042 0.000 2.205 71 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.261 71 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.261 71 G C 0.333 175.227 174.900 -0.010 0.000 0.980 71 G CA 0.565 45.653 45.100 -0.020 0.000 0.632 71 G HN 0.966 nan 8.290 nan 0.000 0.533 72 A N -0.260 122.553 122.820 -0.010 0.000 2.296 72 A HA 0.767 5.087 4.320 -0.000 0.000 0.264 72 A C 0.611 178.200 177.584 0.009 0.000 1.097 72 A CA 0.837 52.874 52.037 -0.000 0.000 0.811 72 A CB 0.693 19.693 19.000 0.001 0.000 1.072 72 A HN 1.037 nan 8.150 nan 0.000 0.495 73 S N 0.089 115.795 115.700 0.011 0.000 2.530 73 S HA 0.572 5.042 4.470 -0.000 0.000 0.322 73 S C -0.618 173.993 174.600 0.018 0.000 1.085 73 S CA -0.149 58.059 58.200 0.014 0.000 1.096 73 S CB 0.389 63.594 63.200 0.008 0.000 0.988 73 S HN 0.467 nan 8.310 nan 0.000 0.466 74 I N 2.472 123.056 120.570 0.024 0.000 2.474 74 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 74 I C -0.228 175.894 176.117 0.010 0.000 1.005 74 I CA -0.483 60.831 61.300 0.023 0.000 1.113 74 I CB 2.294 40.317 38.000 0.039 0.000 1.289 74 I HN 0.392 nan 8.210 nan 0.000 0.436 75 T N 3.307 117.860 114.554 -0.002 0.000 2.792 75 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 75 T C 0.015 174.684 174.700 -0.052 0.000 0.990 75 T CA -0.633 61.447 62.100 -0.033 0.000 0.960 75 T CB 1.550 70.387 68.868 -0.052 0.000 0.939 75 T HN 0.761 nan 8.240 nan 0.000 0.439 76 T N -0.077 114.437 114.554 -0.067 0.000 2.919 76 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 76 T C 1.359 175.987 174.700 -0.119 0.000 1.020 76 T CA -0.833 61.213 62.100 -0.090 0.000 0.994 76 T CB 0.811 69.626 68.868 -0.087 0.000 1.180 76 T HN 0.216 nan 8.240 nan 0.000 0.566 77 I N 0.950 121.435 120.570 -0.142 0.000 2.335 77 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 77 I C 2.098 178.139 176.117 -0.125 0.000 1.129 77 I CA 1.630 62.837 61.300 -0.155 0.000 1.402 77 I CB -0.746 37.144 38.000 -0.182 0.000 1.069 77 I HN 0.787 nan 8.210 nan 0.000 0.424 78 E N 0.073 120.211 120.200 -0.104 0.000 2.265 78 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 78 E C 2.026 178.593 176.600 -0.056 0.000 0.996 78 E CA 1.052 57.408 56.400 -0.074 0.000 0.832 78 E CB -0.528 29.134 29.700 -0.064 0.000 0.756 78 E HN 0.586 nan 8.360 nan 0.000 0.491 79 G N -0.563 108.196 108.800 -0.068 0.000 3.141 79 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 79 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 79 G C 1.137 175.979 174.900 -0.096 0.000 1.170 79 G CA -0.154 44.910 45.100 -0.059 0.000 0.769 79 G HN 0.039 nan 8.290 nan 0.000 0.546 80 M N 1.047 120.576 119.600 -0.119 0.000 2.287 80 M HA 0.249 4.729 4.480 -0.000 0.000 0.266 80 M C 1.700 177.949 176.300 -0.085 0.000 1.079 80 M CA 0.055 55.269 55.300 -0.142 0.000 1.146 80 M CB -0.690 31.808 32.600 -0.170 0.000 1.374 80 M HN 0.190 nan 8.290 nan 0.000 0.435 81 A N 0.990 123.775 122.820 -0.059 0.000 2.386 81 A HA 0.544 4.864 4.320 -0.000 0.000 0.248 81 A C 0.381 177.953 177.584 -0.021 0.000 1.082 81 A CA -0.077 51.941 52.037 -0.031 0.000 0.789 81 A CB 0.018 19.004 19.000 -0.024 0.000 1.025 81 A HN 0.418 nan 8.150 nan 0.000 0.490 82 A N 2.820 125.635 122.820 -0.008 0.000 2.332 82 A HA 0.564 4.884 4.320 -0.000 0.000 0.258 82 A C -0.776 176.809 177.584 0.001 0.000 1.087 82 A CA -0.958 51.077 52.037 -0.003 0.000 0.802 82 A CB -0.139 18.863 19.000 0.005 0.000 1.042 82 A HN 0.685 nan 8.150 nan 0.000 0.489 83 P HA -0.196 nan 4.420 nan 0.000 0.218 83 P C 0.448 177.754 177.300 0.009 0.000 1.148 83 P CA 1.660 64.766 63.100 0.009 0.000 0.822 83 P CB -0.153 31.554 31.700 0.010 0.000 0.784 84 D N -0.979 119.426 120.400 0.008 0.000 2.371 84 D HA 0.019 4.659 4.640 -0.000 0.000 0.234 84 D C 1.517 177.822 176.300 0.009 0.000 1.049 84 D CA 0.837 54.843 54.000 0.009 0.000 0.907 84 D CB -0.997 39.809 40.800 0.010 0.000 0.891 84 D HN 0.327 nan 8.370 nan 0.000 0.531 85 G N -0.712 108.093 108.800 0.008 0.000 2.253 85 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 85 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 85 G C 0.535 175.440 174.900 0.009 0.000 0.998 85 G CA 0.393 45.497 45.100 0.007 0.000 0.621 85 G HN 0.660 nan 8.290 nan 0.000 0.524 86 T N 2.074 116.635 114.554 0.013 0.000 2.902 86 T HA 0.454 4.804 4.350 -0.000 0.000 0.301 86 T C 1.085 175.795 174.700 0.018 0.000 1.012 86 T CA -0.164 61.948 62.100 0.019 0.000 1.151 86 T CB -0.030 68.851 68.868 0.023 0.000 0.946 86 T HN 0.411 nan 8.240 nan 0.000 0.542 87 L N 4.472 125.709 121.223 0.024 0.000 2.452 87 L HA 0.293 4.633 4.340 -0.000 0.000 0.267 87 L C 1.405 178.295 176.870 0.034 0.000 1.188 87 L CA -0.803 54.050 54.840 0.021 0.000 0.821 87 L CB 0.575 42.650 42.059 0.026 0.000 1.102 87 L HN 0.764 nan 8.230 nan 0.000 0.470 88 S N 1.049 116.763 115.700 0.022 0.000 2.596 88 S HA 0.218 4.688 4.470 -0.000 0.000 0.260 88 S C 1.121 175.773 174.600 0.087 0.000 1.336 88 S CA -0.159 58.065 58.200 0.039 0.000 0.993 88 S CB 1.260 64.465 63.200 0.009 0.000 0.923 88 S HN 0.700 nan 8.310 nan 0.000 0.567 89 A N 0.942 123.831 122.820 0.115 0.000 1.908 89 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 89 A C 2.208 179.930 177.584 0.230 0.000 1.181 89 A CA 1.563 53.707 52.037 0.179 0.000 0.627 89 A CB -1.138 17.954 19.000 0.153 0.000 0.818 89 A HN 0.820 nan 8.150 nan 0.000 0.445 90 L N -1.051 120.286 121.223 0.190 0.000 2.027 90 L HA -0.251 4.089 4.340 -0.000 0.000 0.206 90 L C 2.956 179.955 176.870 0.216 0.000 1.074 90 L CA 1.666 56.649 54.840 0.239 0.000 0.745 90 L CB -0.517 41.636 42.059 0.157 0.000 0.898 90 L HN 0.489 nan 8.230 nan 0.000 0.433 91 Q N -0.525 119.320 119.800 0.075 0.000 2.084 91 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 91 Q C 2.106 178.161 176.000 0.093 0.000 0.978 91 Q CA 1.828 57.650 55.803 0.031 0.000 0.844 91 Q CB -0.134 28.593 28.738 -0.017 0.000 0.898 91 Q HN 0.474 nan 8.270 nan 0.000 0.426 92 E N 0.051 120.308 120.200 0.094 0.000 2.077 92 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 92 E C 2.043 178.585 176.600 -0.097 0.000 0.989 92 E CA 1.127 57.558 56.400 0.052 0.000 0.800 92 E CB -0.220 29.562 29.700 0.137 0.000 0.746 92 E HN 0.408 nan 8.360 nan 0.000 0.452 93 G N 0.036 108.801 108.800 -0.058 0.000 2.422 93 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 93 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 93 G C 1.233 176.026 174.900 -0.178 0.000 1.146 93 G CA 0.624 45.519 45.100 -0.341 0.000 0.769 93 G HN 0.236 nan 8.290 nan 0.000 0.547 94 F N 0.530 120.410 119.950 -0.115 0.000 2.186 94 F HA 0.090 4.617 4.527 -0.000 0.000 0.299 94 F C 2.698 178.454 175.800 -0.073 0.000 1.090 94 F CA 1.317 59.274 58.000 -0.071 0.000 1.307 94 F CB -0.176 38.805 39.000 -0.032 0.000 1.019 94 F HN 0.068 nan 8.300 nan 0.000 0.489 95 R N -0.459 120.087 120.500 0.077 0.000 2.062 95 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 95 R C 2.193 178.468 176.300 -0.042 0.000 1.128 95 R CA 1.186 57.305 56.100 0.032 0.000 0.960 95 R CB -0.126 30.187 30.300 0.022 0.000 0.855 95 R HN 0.057 nan 8.270 nan 0.000 0.432 96 M N -0.054 119.444 119.600 -0.170 0.000 2.159 96 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 96 M C 1.649 177.857 176.300 -0.154 0.000 1.063 96 M CA 1.443 56.614 55.300 -0.216 0.000 1.110 96 M CB -0.350 31.955 32.600 -0.491 0.000 1.374 96 M HN 0.227 nan 8.290 nan 0.000 0.411 97 M N -1.616 117.873 119.600 -0.184 0.000 2.428 97 M HA 0.061 4.541 4.480 -0.000 0.000 0.239 97 M C -0.005 176.287 176.300 -0.013 0.000 1.121 97 M CA 0.199 55.436 55.300 -0.104 0.000 1.019 97 M CB -1.482 31.022 32.600 -0.160 0.000 1.485 97 M HN 0.386 nan 8.290 nan 0.000 0.484 98 H N 0.534 119.538 119.070 -0.109 0.000 2.748 98 H HA -0.133 4.423 4.556 -0.000 0.000 0.322 98 H C 0.910 176.186 175.328 -0.088 0.000 1.208 98 H CA 0.588 56.594 56.048 -0.069 0.000 1.151 98 H CB -1.675 28.057 29.762 -0.050 0.000 1.505 98 H HN 0.488 nan 8.280 nan 0.000 0.429 99 G N 0.644 109.320 108.800 -0.206 0.000 3.181 99 G HA2 0.418 4.378 3.960 -0.000 0.000 0.219 99 G HA3 0.418 4.378 3.960 -0.000 0.000 0.219 99 G C 0.440 175.276 174.900 -0.107 0.000 1.182 99 G CA 0.309 45.215 45.100 -0.323 0.000 0.791 99 G HN 0.689 nan 8.290 nan 0.000 0.537 100 L N -5.024 116.141 121.223 -0.098 0.000 2.518 100 L HA 0.705 5.045 4.340 -0.000 0.000 0.257 100 L C -0.222 176.616 176.870 -0.054 0.000 0.980 100 L CA -1.076 53.762 54.840 -0.003 0.000 0.837 100 L CB 1.455 43.599 42.059 0.142 0.000 1.410 100 L HN -0.057 nan 8.230 nan 0.000 0.410 101 Q N 0.539 120.333 119.800 -0.010 0.000 2.125 101 Q HA 0.105 4.445 4.340 -0.000 0.000 0.164 101 Q C 1.721 177.754 176.000 0.054 0.000 0.559 101 Q CA 0.758 56.585 55.803 0.040 0.000 0.782 101 Q CB 0.407 29.146 28.738 0.003 0.000 1.078 101 Q HN 0.961 nan 8.270 nan 0.000 0.431 102 C N 0.096 119.420 119.300 0.039 0.000 2.448 102 C HA 0.402 4.862 4.460 -0.000 0.000 0.280 102 C C 1.725 176.770 174.990 0.090 0.000 1.398 102 C CA 0.478 59.525 59.018 0.048 0.000 1.774 102 C CB -1.001 26.751 27.740 0.020 0.000 1.888 102 C HN 0.861 nan 8.230 nan 0.000 0.519 103 G N -0.826 108.037 108.800 0.105 0.000 2.179 103 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.260 103 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.260 103 G C 0.420 175.436 174.900 0.194 0.000 0.977 103 G CA 0.647 45.824 45.100 0.129 0.000 0.641 103 G HN 0.605 nan 8.290 nan 0.000 0.533 104 Y N 0.794 121.118 120.300 0.040 0.000 2.242 104 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 104 Y C 3.023 179.037 175.900 0.190 0.000 1.137 104 Y CA 2.355 60.482 58.100 0.045 0.000 1.181 104 Y CB -0.314 38.091 38.460 -0.091 0.000 0.989 104 Y HN 0.805 nan 8.280 nan 0.000 0.527 105 C N -2.268 117.136 119.300 0.173 0.000 2.618 105 C HA 0.129 4.589 4.460 -0.000 0.000 0.264 105 C C 2.286 177.300 174.990 0.040 0.000 1.334 105 C CA 0.523 59.599 59.018 0.096 0.000 1.731 105 C CB -1.313 26.493 27.740 0.110 0.000 1.852 105 C HN 0.414 nan 8.230 nan 0.000 0.566 106 T N 3.047 117.623 114.554 0.036 0.000 2.652 106 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 106 T C -0.314 174.275 174.700 -0.186 0.000 1.039 106 T CA 2.460 64.525 62.100 -0.058 0.000 1.153 106 T CB -1.389 67.465 68.868 -0.025 0.000 0.863 106 T HN 0.424 nan 8.240 nan 0.000 0.428 107 P HA -0.047 nan 4.420 nan 0.000 0.215 107 P C 1.755 178.937 177.300 -0.198 0.000 1.157 107 P CA 1.253 64.211 63.100 -0.236 0.000 0.868 107 P CB -0.478 31.027 31.700 -0.324 0.000 0.788 108 G N -1.141 107.565 108.800 -0.156 0.000 2.422 108 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 108 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 108 G C 1.499 176.364 174.900 -0.059 0.000 1.140 108 G CA 0.802 45.843 45.100 -0.100 0.000 0.775 108 G HN 0.164 nan 8.290 nan 0.000 0.545 109 M N 0.405 119.975 119.600 -0.050 0.000 2.132 109 M HA 0.221 4.701 4.480 -0.000 0.000 0.263 109 M C 2.287 178.553 176.300 -0.057 0.000 1.065 109 M CA 1.114 56.427 55.300 0.022 0.000 1.122 109 M CB -0.297 32.383 32.600 0.134 0.000 1.365 109 M HN 0.205 nan 8.290 nan 0.000 0.411 110 I N -0.937 119.463 120.570 -0.284 0.000 2.353 110 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 110 I C 1.924 177.978 176.117 -0.107 0.000 1.119 110 I CA 0.710 61.813 61.300 -0.328 0.000 1.417 110 I CB -0.352 37.338 38.000 -0.516 0.000 1.078 110 I HN 0.279 nan 8.210 nan 0.000 0.421 111 M N 0.115 119.657 119.600 -0.097 0.000 2.175 111 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 111 M C 2.358 178.685 176.300 0.045 0.000 1.063 111 M CA 1.565 56.850 55.300 -0.025 0.000 1.119 111 M CB -1.331 31.235 32.600 -0.058 0.000 1.377 111 M HN 0.116 nan 8.290 nan 0.000 0.415 112 R N 0.532 121.044 120.500 0.020 0.000 2.081 112 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 112 R C 2.099 178.437 176.300 0.063 0.000 1.131 112 R CA 2.179 58.299 56.100 0.034 0.000 0.960 112 R CB -0.862 29.454 30.300 0.026 0.000 0.856 112 R HN 0.266 nan 8.270 nan 0.000 0.436 113 S N -0.237 115.519 115.700 0.094 0.000 2.399 113 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 113 S C 1.621 176.298 174.600 0.127 0.000 1.022 113 S CA 1.403 59.681 58.200 0.131 0.000 0.983 113 S CB -0.574 62.752 63.200 0.210 0.000 0.803 113 S HN 0.632 nan 8.310 nan 0.000 0.480 114 H N 1.703 120.786 119.070 0.023 0.000 2.352 114 H HA -0.022 4.534 4.556 0.000 0.000 0.299 114 H C 2.254 177.591 175.328 0.015 0.000 1.097 114 H CA 2.042 58.098 56.048 0.014 0.000 1.311 114 H CB -0.093 29.662 29.762 -0.012 0.000 1.377 114 H HN 0.099 nan 8.280 nan 0.000 0.504 115 R N 0.224 120.672 120.500 -0.088 0.000 2.093 115 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 115 R C 2.315 178.568 176.300 -0.080 0.000 1.101 115 R CA 1.162 57.177 56.100 -0.143 0.000 0.979 115 R CB -1.058 29.213 30.300 -0.048 0.000 0.877 115 R HN 0.456 nan 8.270 nan 0.000 0.441 116 L N 0.351 121.564 121.223 -0.017 0.000 2.042 116 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 116 L C 1.688 178.561 176.870 0.004 0.000 1.076 116 L CA 1.840 56.686 54.840 0.010 0.000 0.749 116 L CB -0.442 41.644 42.059 0.046 0.000 0.893 116 L HN 0.280 nan 8.230 nan 0.000 0.432 117 L N -1.123 120.100 121.223 -0.000 0.000 2.465 117 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 117 L C 2.355 179.201 176.870 -0.040 0.000 1.145 117 L CA 0.570 55.411 54.840 0.001 0.000 0.834 117 L CB -0.431 41.647 42.059 0.033 0.000 0.944 117 L HN 0.465 nan 8.230 nan 0.000 0.451 118 Q N -0.312 119.435 119.800 -0.087 0.000 2.250 118 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 118 Q C 1.791 177.756 176.000 -0.058 0.000 0.941 118 Q CA 0.692 56.438 55.803 -0.095 0.000 0.872 118 Q CB 0.252 28.893 28.738 -0.162 0.000 0.965 118 Q HN 0.537 nan 8.270 nan 0.000 0.480 119 E N 0.823 120.996 120.200 -0.044 0.000 2.107 119 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 119 E C 0.518 177.111 176.600 -0.011 0.000 0.982 119 E CA 0.585 56.973 56.400 -0.021 0.000 0.809 119 E CB 0.206 29.903 29.700 -0.004 0.000 0.756 119 E HN 0.017 nan 8.360 nan 0.000 0.459 120 N N -0.577 118.119 118.700 -0.007 0.000 2.621 120 N HA 0.125 4.865 4.740 -0.000 0.000 0.271 120 N C -2.548 172.957 175.510 -0.008 0.000 1.181 120 N CA -1.802 51.245 53.050 -0.005 0.000 0.805 120 N CB 1.354 39.853 38.487 0.020 0.000 1.351 120 N HN -0.271 nan 8.380 nan 0.000 0.539 121 P HA 0.001 nan 4.420 nan 0.000 0.222 121 P C -0.139 177.142 177.300 -0.031 0.000 1.147 121 P CA 0.914 63.998 63.100 -0.027 0.000 0.790 121 P CB 0.466 32.142 31.700 -0.041 0.000 0.780 122 S N -0.476 115.182 115.700 -0.069 0.000 2.204 122 S HA 0.309 4.779 4.470 -0.000 0.000 0.147 122 S C -2.727 171.839 174.600 -0.056 0.000 1.711 122 S CA -1.546 56.583 58.200 -0.119 0.000 1.274 122 S CB -0.037 62.958 63.200 -0.342 0.000 1.257 122 S HN -0.097 nan 8.310 nan 0.000 0.404 123 P HA 0.259 nan 4.420 nan 0.000 0.278 123 P C 0.199 177.686 177.300 0.311 0.000 1.238 123 P CA -0.147 63.049 63.100 0.161 0.000 0.794 123 P CB 0.894 32.667 31.700 0.121 0.000 0.955 124 T N -1.995 112.729 114.554 0.284 0.000 2.816 124 T HA 0.092 4.442 4.350 -0.000 0.000 0.282 124 T C 1.297 176.061 174.700 0.106 0.000 0.993 124 T CA -0.361 61.873 62.100 0.222 0.000 0.994 124 T CB 0.747 69.707 68.868 0.152 0.000 1.025 124 T HN 0.558 nan 8.240 nan 0.000 0.529 125 E N 0.516 120.736 120.200 0.034 0.000 2.085 125 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 125 E C 2.268 178.895 176.600 0.045 0.000 0.994 125 E CA 1.247 57.664 56.400 0.029 0.000 0.801 125 E CB -0.665 29.033 29.700 -0.004 0.000 0.743 125 E HN 0.781 nan 8.360 nan 0.000 0.453 126 A N 0.995 123.838 122.820 0.039 0.000 1.902 126 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 126 A C 1.940 179.574 177.584 0.084 0.000 1.181 126 A CA 1.724 53.787 52.037 0.044 0.000 0.623 126 A CB -0.531 18.477 19.000 0.014 0.000 0.818 126 A HN 0.390 nan 8.150 nan 0.000 0.443 127 E N -0.416 119.838 120.200 0.090 0.000 2.150 127 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 127 E C 1.822 178.516 176.600 0.155 0.000 0.985 127 E CA 1.011 57.489 56.400 0.129 0.000 0.814 127 E CB -0.247 29.518 29.700 0.108 0.000 0.752 127 E HN 0.710 nan 8.360 nan 0.000 0.466 128 I N 0.743 121.384 120.570 0.117 0.000 2.202 128 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 128 I C 2.492 178.660 176.117 0.085 0.000 1.091 128 I CA 1.070 62.430 61.300 0.101 0.000 1.368 128 I CB -0.164 37.887 38.000 0.086 0.000 1.058 128 I HN 0.006 nan 8.210 nan 0.000 0.410 129 R N 0.012 120.556 120.500 0.074 0.000 2.083 129 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 129 R C 2.347 178.675 176.300 0.047 0.000 1.137 129 R CA 1.845 57.962 56.100 0.028 0.000 0.951 129 R CB -0.533 29.775 30.300 0.013 0.000 0.851 129 R HN 0.248 nan 8.270 nan 0.000 0.434 130 F N 0.834 120.765 119.950 -0.031 0.000 2.146 130 F HA -0.032 4.495 4.527 0.000 0.000 0.298 130 F C 2.146 177.937 175.800 -0.015 0.000 1.096 130 F CA 1.650 59.633 58.000 -0.027 0.000 1.275 130 F CB -0.574 38.418 39.000 -0.014 0.000 1.008 130 F HN 0.009 nan 8.300 nan 0.000 0.480 131 G N 0.803 109.655 108.800 0.086 0.000 2.470 131 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 131 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 131 G C 1.320 176.184 174.900 -0.060 0.000 1.121 131 G CA 1.054 46.159 45.100 0.007 0.000 0.766 131 G HN 0.623 nan 8.290 nan 0.000 0.553 132 I N -2.513 118.023 120.570 -0.057 0.000 3.856 132 I HA 0.470 4.640 4.170 -0.000 0.000 0.330 132 I C 1.768 177.827 176.117 -0.097 0.000 1.546 132 I CA -0.023 61.254 61.300 -0.038 0.000 1.132 132 I CB 0.468 38.495 38.000 0.045 0.000 1.157 132 I HN -0.087 nan 8.210 nan 0.000 0.440 133 G N 1.540 110.221 108.800 -0.198 0.000 2.479 133 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 133 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 133 G C 1.349 176.166 174.900 -0.138 0.000 1.115 133 G CA 0.757 45.728 45.100 -0.216 0.000 0.757 133 G HN 0.587 nan 8.290 nan 0.000 0.560 134 G N -0.472 108.258 108.800 -0.116 0.000 3.088 134 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 134 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 134 G C 0.395 175.293 174.900 -0.005 0.000 1.173 134 G CA -0.463 44.599 45.100 -0.063 0.000 0.779 134 G HN 0.341 nan 8.290 nan 0.000 0.540 135 N N 0.709 119.423 118.700 0.024 0.000 2.442 135 N HA 0.377 5.117 4.740 -0.000 0.000 0.274 135 N C -0.919 174.698 175.510 0.179 0.000 1.002 135 N CA -0.315 52.788 53.050 0.088 0.000 0.910 135 N CB 2.286 40.833 38.487 0.101 0.000 1.244 135 N HN -0.010 nan 8.380 nan 0.000 0.492 136 L N 1.265 122.595 121.223 0.180 0.000 2.357 136 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 136 L C 0.153 177.137 176.870 0.190 0.000 1.080 136 L CA -0.683 54.306 54.840 0.248 0.000 0.803 136 L CB 1.540 43.701 42.059 0.170 0.000 1.174 136 L HN 0.482 nan 8.230 nan 0.000 0.443 137 C N 2.921 122.281 119.300 0.101 0.000 2.547 137 C HA 0.465 4.925 4.460 -0.000 0.000 0.313 137 C C 1.124 176.007 174.990 -0.180 0.000 1.191 137 C CA -0.583 58.368 59.018 -0.112 0.000 1.474 137 C CB 1.731 29.279 27.740 -0.320 0.000 2.081 137 C HN 0.884 nan 8.230 nan 0.000 0.476 138 R N 2.287 122.731 120.500 -0.094 0.000 2.265 138 R HA 0.116 4.456 4.340 -0.000 0.000 0.194 138 R C 1.416 177.652 176.300 -0.107 0.000 0.931 138 R CA 0.782 56.834 56.100 -0.081 0.000 1.032 138 R CB -0.311 29.967 30.300 -0.037 0.000 0.980 138 R HN 0.889 nan 8.270 nan 0.000 0.497 139 C N -0.376 118.851 119.300 -0.121 0.000 2.524 139 C HA 0.040 4.500 4.460 -0.000 0.000 0.284 139 C C 2.538 177.440 174.990 -0.148 0.000 1.346 139 C CA 1.031 59.984 59.018 -0.108 0.000 1.739 139 C CB -0.464 27.231 27.740 -0.075 0.000 2.119 139 C HN 0.526 nan 8.230 nan 0.000 0.501 140 T N -2.095 112.325 114.554 -0.224 0.000 3.067 140 T HA 0.287 4.637 4.350 -0.000 0.000 0.257 140 T C 1.649 176.217 174.700 -0.220 0.000 1.105 140 T CA 1.334 63.292 62.100 -0.237 0.000 1.104 140 T CB -0.278 68.434 68.868 -0.260 0.000 0.925 140 T HN 0.928 nan 8.240 nan 0.000 0.498 141 G N 0.845 109.467 108.800 -0.297 0.000 2.166 141 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 141 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 141 G C 0.594 175.484 174.900 -0.018 0.000 0.986 141 G CA 0.538 45.551 45.100 -0.144 0.000 0.683 141 G HN 0.653 nan 8.290 nan 0.000 0.527 142 Y N -2.739 117.544 120.300 -0.029 0.000 4.118 142 Y HA -0.416 4.134 4.550 0.000 0.000 0.350 142 Y C 2.124 177.993 175.900 -0.051 0.000 1.090 142 Y CA 2.656 60.737 58.100 -0.032 0.000 2.216 142 Y CB -1.744 36.711 38.460 -0.008 0.000 0.986 142 Y HN 0.576 nan 8.280 nan 0.000 0.484 143 Q N 0.594 120.443 119.800 0.081 0.000 2.112 143 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 143 Q C 1.571 177.558 176.000 -0.022 0.000 0.987 143 Q CA 2.200 58.022 55.803 0.032 0.000 0.858 143 Q CB -0.147 28.603 28.738 0.019 0.000 0.905 143 Q HN 0.625 nan 8.270 nan 0.000 0.420 144 N N -0.229 118.426 118.700 -0.075 0.000 2.409 144 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 144 N C 1.496 176.874 175.510 -0.221 0.000 1.032 144 N CA 0.686 53.659 53.050 -0.129 0.000 0.898 144 N CB 0.031 38.423 38.487 -0.158 0.000 0.971 144 N HN 0.347 nan 8.380 nan 0.000 0.441 145 I N -0.064 120.382 120.570 -0.206 0.000 2.252 145 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 145 I C 1.841 177.839 176.117 -0.200 0.000 1.102 145 I CA 0.667 61.778 61.300 -0.314 0.000 1.385 145 I CB -0.099 37.854 38.000 -0.079 0.000 1.064 145 I HN -0.090 nan 8.210 nan 0.000 0.414 146 V N 1.122 121.001 119.914 -0.058 0.000 2.343 146 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 146 V C 2.429 178.504 176.094 -0.031 0.000 1.051 146 V CA 1.807 64.100 62.300 -0.012 0.000 1.036 146 V CB -0.679 31.156 31.823 0.020 0.000 0.654 146 V HN 0.391 nan 8.190 nan 0.000 0.451 147 K N 0.196 120.564 120.400 -0.054 0.000 2.097 147 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 147 K C 2.316 178.895 176.600 -0.035 0.000 1.049 147 K CA 1.461 57.731 56.287 -0.028 0.000 0.933 147 K CB -0.423 32.057 32.500 -0.032 0.000 0.717 147 K HN 0.481 nan 8.250 nan 0.000 0.442 148 A N 1.596 124.305 122.820 -0.185 0.000 1.902 148 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 148 A C 2.118 179.691 177.584 -0.019 0.000 1.181 148 A CA 1.314 53.204 52.037 -0.244 0.000 0.623 148 A CB -0.553 17.966 19.000 -0.802 0.000 0.818 148 A HN 0.178 nan 8.150 nan 0.000 0.443 149 I N -0.692 119.868 120.570 -0.016 0.000 2.315 149 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 149 I C 2.738 178.938 176.117 0.139 0.000 1.117 149 I CA 1.287 62.660 61.300 0.122 0.000 1.404 149 I CB -0.381 37.689 38.000 0.117 0.000 1.071 149 I HN 0.433 nan 8.210 nan 0.000 0.419 150 Q N -0.260 119.608 119.800 0.114 0.000 2.079 150 Q HA -0.252 4.088 4.340 -0.000 0.000 0.200 150 Q C 2.164 178.257 176.000 0.154 0.000 0.974 150 Q CA 1.827 57.705 55.803 0.125 0.000 0.840 150 Q CB -0.338 28.455 28.738 0.092 0.000 0.898 150 Q HN 0.516 nan 8.270 nan 0.000 0.430 151 Y N 1.104 121.425 120.300 0.036 0.000 2.097 151 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 151 Y C 2.233 178.170 175.900 0.061 0.000 1.152 151 Y CA 1.557 59.682 58.100 0.042 0.000 1.136 151 Y CB -0.501 37.977 38.460 0.029 0.000 0.975 151 Y HN 0.081 nan 8.280 nan 0.000 0.498 152 A N 0.578 123.628 122.820 0.383 0.000 1.902 152 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 152 A C 2.446 180.106 177.584 0.127 0.000 1.181 152 A CA 2.119 54.321 52.037 0.276 0.000 0.623 152 A CB -1.584 17.583 19.000 0.279 0.000 0.818 152 A HN 0.648 nan 8.150 nan 0.000 0.443 153 A N -0.165 122.724 122.820 0.115 0.000 1.902 153 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 153 A C 2.517 180.121 177.584 0.033 0.000 1.181 153 A CA 2.216 54.297 52.037 0.075 0.000 0.623 153 A CB -1.048 18.007 19.000 0.092 0.000 0.818 153 A HN 1.097 nan 8.150 nan 0.000 0.443 154 A N -0.621 122.206 122.820 0.012 0.000 1.933 154 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 154 A C 2.134 179.669 177.584 -0.081 0.000 1.175 154 A CA 1.716 53.734 52.037 -0.032 0.000 0.628 154 A CB -0.337 18.626 19.000 -0.061 0.000 0.814 154 A HN 0.365 nan 8.150 nan 0.000 0.444 155 K N -0.232 120.091 120.400 -0.128 0.000 2.026 155 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 155 K C 1.876 178.456 176.600 -0.034 0.000 1.048 155 K CA 1.409 57.626 56.287 -0.117 0.000 0.929 155 K CB -0.531 31.903 32.500 -0.111 0.000 0.713 155 K HN 0.596 nan 8.250 nan 0.000 0.439 156 I N 1.818 122.388 120.570 -0.000 0.000 2.226 156 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 156 I C 1.526 177.642 176.117 -0.001 0.000 1.100 156 I CA 1.094 62.403 61.300 0.014 0.000 1.374 156 I CB -0.266 37.754 38.000 0.033 0.000 1.057 156 I HN 0.128 nan 8.210 nan 0.000 0.413 157 N N 0.770 119.465 118.700 -0.008 0.000 2.457 157 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 157 N C 1.492 176.990 175.510 -0.019 0.000 1.050 157 N CA 1.137 54.178 53.050 -0.016 0.000 0.906 157 N CB -0.009 38.466 38.487 -0.020 0.000 0.968 157 N HN 0.456 nan 8.380 nan 0.000 0.445 158 G N -0.055 108.731 108.800 -0.023 0.000 2.153 158 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 158 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 158 G C -0.246 174.641 174.900 -0.021 0.000 0.994 158 G CA 0.647 45.732 45.100 -0.024 0.000 0.698 158 G HN 0.443 nan 8.290 nan 0.000 0.521 159 V N 0.832 120.736 119.914 -0.017 0.000 3.023 159 V HA 0.712 4.832 4.120 -0.000 0.000 0.294 159 V C -2.272 173.834 176.094 0.020 0.000 1.324 159 V CA -1.032 61.267 62.300 -0.001 0.000 0.979 159 V CB 2.629 34.454 31.823 0.004 0.000 1.093 159 V HN 0.172 nan 8.190 nan 0.000 0.434 160 P HA 0.357 nan 4.420 nan 0.000 0.278 160 P C -0.543 176.862 177.300 0.174 0.000 1.266 160 P CA 0.019 63.162 63.100 0.071 0.000 0.807 160 P CB 1.652 33.374 31.700 0.037 0.000 1.094 161 F N -0.160 119.785 119.950 -0.008 0.000 1.996 161 F HA 0.346 4.873 4.527 -0.000 0.000 0.222 161 F C 0.207 176.008 175.800 0.001 0.000 1.203 161 F CA 0.279 58.278 58.000 -0.002 0.000 1.296 161 F CB -0.314 38.687 39.000 0.001 0.000 1.782 161 F HN 0.222 nan 8.300 nan 0.000 0.334 162 E N 1.640 121.643 120.200 -0.327 0.000 2.248 162 E HA 0.225 4.575 4.350 -0.000 0.000 0.272 162 E C -0.475 176.042 176.600 -0.138 0.000 1.008 162 E CA -0.576 55.591 56.400 -0.388 0.000 0.856 162 E CB 1.489 30.897 29.700 -0.487 0.000 1.120 162 E HN 0.330 nan 8.360 nan 0.000 0.397 163 E N 0.000 120.132 120.200 -0.113 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 163 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440