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 1nlk_1_R DATA FIRST_RESID 2 DATA SEQUENCE AIERTLSIIK PDGLEKGVIG KIISRFEEKG LKPVAIRLQH LSQAQAEGFY DATA SEQUENCE AVHKARPFFK DLVQFMISGP VVLMVLEGEN AVLANRDIMG ATNPAQAAEG DATA SEQUENCE TIRKDFATSI DKNTVHGSDS LENAKIEIAY FFRETEIHSY PYQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 I N 2.680 123.238 120.570 -0.021 0.000 2.436 3 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 3 I C 0.090 176.186 176.117 -0.035 0.000 1.083 3 I CA 0.431 61.712 61.300 -0.032 0.000 1.372 3 I CB 0.683 38.657 38.000 -0.043 0.000 1.408 3 I HN 0.366 nan 8.210 nan 0.000 0.516 4 E N 6.626 126.804 120.200 -0.037 0.000 2.355 4 E HA 0.662 5.012 4.350 -0.000 0.000 0.261 4 E C -0.889 175.679 176.600 -0.053 0.000 0.943 4 E CA -1.152 55.226 56.400 -0.037 0.000 0.806 4 E CB 1.964 31.649 29.700 -0.025 0.000 1.286 4 E HN 0.451 nan 8.360 nan 0.000 0.424 5 R N 0.178 120.648 120.500 -0.050 0.000 2.621 5 R HA 0.565 4.904 4.340 -0.000 0.000 0.292 5 R C -0.947 175.326 176.300 -0.045 0.000 0.969 5 R CA -0.551 55.510 56.100 -0.066 0.000 0.887 5 R CB 2.335 32.591 30.300 -0.074 0.000 1.180 5 R HN 0.410 nan 8.270 nan 0.000 0.450 6 T N 1.662 116.182 114.554 -0.056 0.000 2.896 6 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 6 T C -1.580 173.112 174.700 -0.014 0.000 1.108 6 T CA -0.663 61.422 62.100 -0.026 0.000 1.004 6 T CB 1.416 70.259 68.868 -0.042 0.000 1.159 6 T HN 0.319 nan 8.240 nan 0.000 0.499 7 L N 2.931 124.196 121.223 0.071 0.000 2.312 7 L HA 0.776 5.115 4.340 -0.000 0.000 0.281 7 L C -0.224 176.721 176.870 0.124 0.000 1.070 7 L CA 0.236 55.167 54.840 0.151 0.000 0.805 7 L CB 1.560 43.821 42.059 0.336 0.000 1.174 7 L HN 0.585 nan 8.230 nan 0.000 0.434 8 S N 5.281 121.035 115.700 0.091 0.000 2.538 8 S HA 0.763 5.232 4.470 -0.000 0.000 0.288 8 S C -0.962 173.726 174.600 0.147 0.000 1.108 8 S CA -0.634 57.606 58.200 0.067 0.000 0.971 8 S CB 0.780 63.873 63.200 -0.177 0.000 1.041 8 S HN 0.502 nan 8.310 nan 0.000 0.483 9 I N 4.669 125.366 120.570 0.213 0.000 2.499 9 I HA 0.433 4.602 4.170 -0.000 0.000 0.288 9 I C -0.760 175.441 176.117 0.140 0.000 1.048 9 I CA -0.676 60.692 61.300 0.114 0.000 1.062 9 I CB 1.965 39.982 38.000 0.028 0.000 1.238 9 I HN 0.558 nan 8.210 nan 0.000 0.426 10 I N 6.342 126.960 120.570 0.081 0.000 2.322 10 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 10 I C 0.438 176.565 176.117 0.016 0.000 1.060 10 I CA -0.465 60.883 61.300 0.079 0.000 1.309 10 I CB 0.437 38.468 38.000 0.051 0.000 1.415 10 I HN 0.503 nan 8.210 nan 0.000 0.492 11 K N 7.253 127.686 120.400 0.055 0.000 2.230 11 K HA 0.118 4.437 4.320 -0.000 0.000 0.253 11 K C -1.528 175.020 176.600 -0.087 0.000 1.008 11 K CA -1.160 55.113 56.287 -0.023 0.000 0.910 11 K CB 0.214 32.793 32.500 0.133 0.000 0.994 11 K HN 0.226 nan 8.250 nan 0.000 0.495 12 P HA -0.283 nan 4.420 nan 0.000 0.218 12 P C 0.645 177.941 177.300 -0.008 0.000 1.154 12 P CA 1.672 64.639 63.100 -0.222 0.000 0.872 12 P CB 0.023 31.456 31.700 -0.444 0.000 0.790 13 D N -1.317 119.200 120.400 0.194 0.000 2.218 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 13 D C 2.094 178.440 176.300 0.078 0.000 0.976 13 D CA 1.589 55.708 54.000 0.197 0.000 0.853 13 D CB -1.317 39.649 40.800 0.277 0.000 0.939 13 D HN 0.179 nan 8.370 nan 0.000 0.481 14 G N 0.727 109.555 108.800 0.048 0.000 2.408 14 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 14 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 14 G C 1.742 176.600 174.900 -0.070 0.000 1.150 14 G CA 0.577 45.657 45.100 -0.033 0.000 0.776 14 G HN 0.225 nan 8.290 nan 0.000 0.542 15 L N 0.456 121.647 121.223 -0.053 0.000 2.072 15 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 15 L C 2.642 179.482 176.870 -0.049 0.000 1.079 15 L CA 1.283 56.086 54.840 -0.062 0.000 0.752 15 L CB -0.567 41.448 42.059 -0.073 0.000 0.906 15 L HN 0.230 nan 8.230 nan 0.000 0.436 16 E N -0.133 120.050 120.200 -0.029 0.000 2.204 16 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 16 E C 1.712 178.304 176.600 -0.013 0.000 0.990 16 E CA 0.880 57.273 56.400 -0.013 0.000 0.821 16 E CB -0.051 29.657 29.700 0.014 0.000 0.750 16 E HN 0.416 nan 8.360 nan 0.000 0.477 17 K N -0.416 119.970 120.400 -0.024 0.000 2.444 17 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 17 K C 0.827 177.390 176.600 -0.062 0.000 1.024 17 K CA 0.392 56.660 56.287 -0.031 0.000 1.077 17 K CB 0.605 33.086 32.500 -0.031 0.000 0.833 17 K HN 0.178 nan 8.250 nan 0.000 0.517 18 G N 1.785 110.543 108.800 -0.070 0.000 2.249 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 18 G C 0.404 175.232 174.900 -0.121 0.000 1.036 18 G CA 0.523 45.577 45.100 -0.076 0.000 0.824 18 G HN 0.313 nan 8.290 nan 0.000 0.504 19 V N -2.702 117.090 119.914 -0.203 0.000 3.043 19 V HA 0.523 4.643 4.120 -0.000 0.000 0.357 19 V C 1.925 177.848 176.094 -0.285 0.000 1.372 19 V CA 0.320 62.422 62.300 -0.331 0.000 1.214 19 V CB -0.481 30.900 31.823 -0.737 0.000 1.224 19 V HN 0.344 nan 8.190 nan 0.000 0.507 20 I N 1.956 122.432 120.570 -0.158 0.000 2.127 20 I HA -0.120 4.049 4.170 -0.000 0.000 0.241 20 I C 2.713 178.786 176.117 -0.074 0.000 1.075 20 I CA 2.250 63.493 61.300 -0.095 0.000 1.334 20 I CB -0.705 37.264 38.000 -0.052 0.000 1.040 20 I HN 0.494 nan 8.210 nan 0.000 0.405 21 G N 0.715 109.476 108.800 -0.065 0.000 2.421 21 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 21 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 21 G C 1.739 176.612 174.900 -0.045 0.000 1.171 21 G CA 0.646 45.725 45.100 -0.036 0.000 0.775 21 G HN 0.307 nan 8.290 nan 0.000 0.543 22 K N -0.185 120.167 120.400 -0.081 0.000 2.063 22 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 22 K C 2.458 179.024 176.600 -0.058 0.000 1.048 22 K CA 1.008 57.270 56.287 -0.041 0.000 0.928 22 K CB -0.237 32.254 32.500 -0.016 0.000 0.713 22 K HN 0.343 nan 8.250 nan 0.000 0.442 23 I N 0.851 121.328 120.570 -0.156 0.000 2.202 23 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 23 I C 2.225 178.174 176.117 -0.280 0.000 1.091 23 I CA 1.214 62.394 61.300 -0.201 0.000 1.368 23 I CB -0.236 37.667 38.000 -0.161 0.000 1.058 23 I HN 0.129 nan 8.210 nan 0.000 0.410 24 I N 0.160 120.695 120.570 -0.058 0.000 2.208 24 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 24 I C 2.628 178.778 176.117 0.055 0.000 1.097 24 I CA 1.309 62.670 61.300 0.103 0.000 1.363 24 I CB -0.349 37.729 38.000 0.130 0.000 1.051 24 I HN 0.167 nan 8.210 nan 0.000 0.413 25 S N 0.443 116.143 115.700 -0.000 0.000 2.383 25 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 25 S C 2.048 176.633 174.600 -0.024 0.000 1.030 25 S CA 1.035 59.240 58.200 0.009 0.000 1.002 25 S CB -0.253 62.949 63.200 0.004 0.000 0.829 25 S HN 0.332 nan 8.310 nan 0.000 0.467 26 R N 0.538 120.959 120.500 -0.132 0.000 2.096 26 R HA -0.083 4.257 4.340 -0.000 0.000 0.240 26 R C 1.897 178.135 176.300 -0.105 0.000 1.139 26 R CA 1.339 57.331 56.100 -0.181 0.000 0.952 26 R CB -1.072 29.017 30.300 -0.351 0.000 0.854 26 R HN 0.436 nan 8.270 nan 0.000 0.436 27 F N 1.270 121.263 119.950 0.072 0.000 2.084 27 F HA -0.073 4.455 4.527 0.000 0.000 0.296 27 F C 2.454 178.301 175.800 0.078 0.000 1.111 27 F CA 0.884 58.927 58.000 0.071 0.000 1.224 27 F CB -0.975 38.070 39.000 0.075 0.000 0.991 27 F HN 0.075 nan 8.300 nan 0.000 0.471 28 E N 0.348 120.708 120.200 0.268 0.000 2.070 28 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 28 E C 2.059 178.708 176.600 0.082 0.000 1.004 28 E CA 1.692 58.207 56.400 0.191 0.000 0.805 28 E CB -0.465 29.326 29.700 0.153 0.000 0.744 28 E HN 0.642 nan 8.360 nan 0.000 0.451 29 E N 0.961 121.192 120.200 0.051 0.000 2.265 29 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 29 E C 1.645 178.264 176.600 0.031 0.000 0.996 29 E CA 1.019 57.426 56.400 0.012 0.000 0.832 29 E CB 0.002 29.704 29.700 0.004 0.000 0.756 29 E HN -0.068 nan 8.360 nan 0.000 0.491 30 K N -0.332 120.115 120.400 0.077 0.000 2.404 30 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 30 K C 0.882 177.542 176.600 0.100 0.000 1.023 30 K CA 0.687 57.026 56.287 0.087 0.000 1.094 30 K CB 0.687 33.258 32.500 0.118 0.000 0.841 30 K HN 0.355 nan 8.250 nan 0.000 0.523 31 G N 0.325 109.196 108.800 0.119 0.000 2.157 31 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 31 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 31 G C -0.239 174.770 174.900 0.181 0.000 0.979 31 G CA -0.100 45.095 45.100 0.158 0.000 0.650 31 G HN 0.194 nan 8.290 nan 0.000 0.529 32 L N 1.233 122.565 121.223 0.181 0.000 2.295 32 L HA 0.347 4.687 4.340 -0.000 0.000 0.288 32 L C 0.850 177.807 176.870 0.146 0.000 1.079 32 L CA -0.411 54.502 54.840 0.122 0.000 0.830 32 L CB 1.126 43.250 42.059 0.109 0.000 1.200 32 L HN 0.141 nan 8.230 nan 0.000 0.438 33 K N 6.049 126.480 120.400 0.051 0.000 2.316 33 K HA 0.294 4.614 4.320 -0.000 0.000 0.289 33 K C -2.391 174.181 176.600 -0.047 0.000 1.070 33 K CA -1.608 54.669 56.287 -0.017 0.000 0.928 33 K CB 0.982 33.260 32.500 -0.370 0.000 1.039 33 K HN 0.151 nan 8.250 nan 0.000 0.480 34 P HA -0.024 nan 4.420 nan 0.000 0.274 34 P C 0.146 177.493 177.300 0.079 0.000 1.291 34 P CA -0.244 62.890 63.100 0.056 0.000 0.815 34 P CB 0.796 32.579 31.700 0.138 0.000 0.897 35 V N 1.150 121.036 119.914 -0.045 0.000 3.621 35 V HA 0.685 4.804 4.120 -0.000 0.000 0.285 35 V C 0.456 176.510 176.094 -0.068 0.000 1.346 35 V CA -0.015 62.272 62.300 -0.022 0.000 1.104 35 V CB -0.620 31.118 31.823 -0.143 0.000 0.913 35 V HN 0.426 nan 8.190 nan 0.000 0.432 36 A N 0.534 123.262 122.820 -0.153 0.000 2.555 36 A HA 0.858 5.178 4.320 -0.000 0.000 0.297 36 A C -1.228 176.267 177.584 -0.149 0.000 1.060 36 A CA -0.427 51.447 52.037 -0.273 0.000 0.710 36 A CB 1.452 19.933 19.000 -0.866 0.000 1.282 36 A HN 0.337 nan 8.150 nan 0.000 0.399 37 I N 0.953 121.565 120.570 0.070 0.000 2.644 37 I HA 0.642 4.811 4.170 -0.000 0.000 0.291 37 I C -0.443 175.809 176.117 0.224 0.000 1.180 37 I CA -0.488 60.903 61.300 0.153 0.000 1.040 37 I CB 2.551 40.609 38.000 0.097 0.000 1.255 37 I HN 0.763 nan 8.210 nan 0.000 0.422 38 R N 5.580 126.200 120.500 0.201 0.000 2.542 38 R HA 0.438 4.778 4.340 -0.000 0.000 0.284 38 R C -2.052 174.241 176.300 -0.013 0.000 1.167 38 R CA -0.639 55.515 56.100 0.089 0.000 1.000 38 R CB 2.046 32.383 30.300 0.061 0.000 1.229 38 R HN 0.702 nan 8.270 nan 0.000 0.416 39 L N 3.883 125.093 121.223 -0.021 0.000 2.360 39 L HA 0.373 4.713 4.340 -0.000 0.000 0.276 39 L C -0.766 176.059 176.870 -0.076 0.000 1.121 39 L CA 0.370 55.178 54.840 -0.055 0.000 0.845 39 L CB 0.875 42.911 42.059 -0.037 0.000 1.143 39 L HN 0.743 nan 8.230 nan 0.000 0.452 40 Q N 3.256 122.989 119.800 -0.112 0.000 2.418 40 Q HA 0.255 4.595 4.340 -0.000 0.000 0.282 40 Q C -1.758 174.209 176.000 -0.056 0.000 1.044 40 Q CA -0.853 54.894 55.803 -0.094 0.000 0.813 40 Q CB 1.618 30.259 28.738 -0.162 0.000 1.428 40 Q HN 0.802 nan 8.270 nan 0.000 0.402 41 H N 3.459 122.466 119.070 -0.106 0.000 2.623 41 H HA 0.327 4.882 4.556 -0.001 0.000 0.299 41 H C -0.754 174.525 175.328 -0.081 0.000 1.052 41 H CA -0.873 55.119 56.048 -0.093 0.000 1.231 41 H CB 0.651 30.373 29.762 -0.066 0.000 1.389 41 H HN 0.428 nan 8.280 nan 0.000 0.469 42 L N 4.020 125.351 121.223 0.180 0.000 2.456 42 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 42 L C 0.571 177.486 176.870 0.075 0.000 1.189 42 L CA 0.458 55.356 54.840 0.096 0.000 0.846 42 L CB 0.934 43.028 42.059 0.058 0.000 1.111 42 L HN 0.702 nan 8.230 nan 0.000 0.475 43 S N 1.852 117.573 115.700 0.034 0.000 2.672 43 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 43 S C 0.768 175.394 174.600 0.044 0.000 1.207 43 S CA -0.448 57.749 58.200 -0.004 0.000 1.002 43 S CB 0.998 64.191 63.200 -0.012 0.000 0.998 43 S HN 0.641 nan 8.310 nan 0.000 0.542 44 Q N 1.056 120.874 119.800 0.029 0.000 2.096 44 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 44 Q C 2.140 178.187 176.000 0.079 0.000 0.982 44 Q CA 1.817 57.649 55.803 0.048 0.000 0.850 44 Q CB -0.816 27.943 28.738 0.034 0.000 0.901 44 Q HN 0.942 nan 8.270 nan 0.000 0.422 45 A N 0.443 123.306 122.820 0.073 0.000 1.908 45 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 45 A C 1.974 179.646 177.584 0.146 0.000 1.181 45 A CA 1.769 53.863 52.037 0.094 0.000 0.627 45 A CB -0.627 18.409 19.000 0.059 0.000 0.818 45 A HN 0.579 nan 8.150 nan 0.000 0.445 46 Q N -0.783 119.107 119.800 0.151 0.000 2.050 46 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 46 Q C 2.484 178.673 176.000 0.315 0.000 0.980 46 Q CA 1.428 57.384 55.803 0.254 0.000 0.840 46 Q CB -0.388 28.487 28.738 0.229 0.000 0.898 46 Q HN 0.682 nan 8.270 nan 0.000 0.424 47 A N 1.316 124.275 122.820 0.232 0.000 1.902 47 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 47 A C 1.852 179.601 177.584 0.275 0.000 1.181 47 A CA 1.559 53.747 52.037 0.252 0.000 0.623 47 A CB -0.440 18.663 19.000 0.173 0.000 0.818 47 A HN 0.339 nan 8.150 nan 0.000 0.443 48 E N -0.731 119.595 120.200 0.211 0.000 2.051 48 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 48 E C 2.161 178.941 176.600 0.300 0.000 0.991 48 E CA 0.859 57.436 56.400 0.295 0.000 0.799 48 E CB -0.397 29.471 29.700 0.280 0.000 0.748 48 E HN 0.607 nan 8.360 nan 0.000 0.449 49 G N 0.769 109.700 108.800 0.218 0.000 2.422 49 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.218 49 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.218 49 G C 1.360 176.211 174.900 -0.083 0.000 1.146 49 G CA 0.375 45.557 45.100 0.136 0.000 0.769 49 G HN 0.209 nan 8.290 nan 0.000 0.547 50 F N 0.194 119.942 119.950 -0.338 0.000 2.146 50 F HA 0.093 4.620 4.527 0.000 0.000 0.298 50 F C 1.615 177.126 175.800 -0.481 0.000 1.096 50 F CA 0.687 58.260 58.000 -0.712 0.000 1.275 50 F CB 0.107 38.728 39.000 -0.632 0.000 1.008 50 F HN 0.136 nan 8.300 nan 0.000 0.480 51 Y N 0.212 120.480 120.300 -0.053 0.000 2.583 51 Y HA 0.419 4.969 4.550 -0.000 0.000 0.294 51 Y C 1.922 177.864 175.900 0.070 0.000 1.170 51 Y CA -0.205 57.852 58.100 -0.072 0.000 1.265 51 Y CB -0.933 37.615 38.460 0.148 0.000 1.119 51 Y HN 0.158 nan 8.280 nan 0.000 0.522 52 A N -0.421 122.459 122.820 0.101 0.000 1.958 52 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 52 A C 2.269 179.803 177.584 -0.083 0.000 1.178 52 A CA 2.134 54.186 52.037 0.025 0.000 0.642 52 A CB -0.987 17.991 19.000 -0.038 0.000 0.816 52 A HN 0.255 nan 8.150 nan 0.000 0.453 53 V N -0.301 119.538 119.914 -0.125 0.000 2.828 53 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 53 V C 1.478 177.625 176.094 0.089 0.000 1.101 53 V CA 1.889 64.135 62.300 -0.088 0.000 1.123 53 V CB -1.114 30.621 31.823 -0.147 0.000 0.704 53 V HN 0.704 nan 8.190 nan 0.000 0.493 54 H N -0.400 118.681 119.070 0.018 0.000 2.528 54 H HA 0.159 4.715 4.556 -0.001 0.000 0.282 54 H C 1.893 176.973 175.328 -0.413 0.000 1.097 54 H CA -0.058 55.967 56.048 -0.039 0.000 1.121 54 H CB -0.079 29.802 29.762 0.197 0.000 1.590 54 H HN 0.600 nan 8.280 nan 0.000 0.553 55 K N 0.289 120.311 120.400 -0.630 0.000 2.103 55 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 55 K C 1.916 178.167 176.600 -0.582 0.000 1.048 55 K CA 1.440 57.033 56.287 -1.157 0.000 0.930 55 K CB -0.061 31.968 32.500 -0.785 0.000 0.716 55 K HN 0.078 nan 8.250 nan 0.000 0.444 56 A N 1.515 124.145 122.820 -0.317 0.000 2.119 56 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 56 A C 0.723 178.193 177.584 -0.189 0.000 1.153 56 A CA 0.100 52.018 52.037 -0.198 0.000 0.692 56 A CB -0.188 18.738 19.000 -0.123 0.000 0.799 56 A HN 0.117 nan 8.150 nan 0.000 0.458 57 R N 0.167 120.514 120.500 -0.255 0.000 2.594 57 R HA 0.171 4.511 4.340 -0.000 0.000 0.272 57 R C -1.740 174.325 176.300 -0.391 0.000 1.074 57 R CA -1.861 54.021 56.100 -0.362 0.000 1.105 57 R CB -0.095 29.842 30.300 -0.605 0.000 1.008 57 R HN 0.209 nan 8.270 nan 0.000 0.472 58 P HA -0.067 nan 4.420 nan 0.000 0.233 58 P C 0.489 177.745 177.300 -0.072 0.000 1.167 58 P CA 1.068 64.091 63.100 -0.129 0.000 0.770 58 P CB 0.096 31.796 31.700 -0.000 0.000 0.837 59 F N -4.596 115.402 119.950 0.080 0.000 2.704 59 F HA 0.332 4.858 4.527 -0.001 0.000 0.304 59 F C 1.873 177.735 175.800 0.104 0.000 1.094 59 F CA -1.067 56.970 58.000 0.063 0.000 1.275 59 F CB -1.398 37.611 39.000 0.015 0.000 1.073 59 F HN -0.302 nan 8.300 nan 0.000 0.586 60 F N 2.434 122.144 119.950 -0.400 0.000 2.085 60 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 60 F C 2.241 178.045 175.800 0.007 0.000 1.096 60 F CA 2.029 59.933 58.000 -0.160 0.000 1.227 60 F CB -0.256 38.636 39.000 -0.179 0.000 0.983 60 F HN -0.130 nan 8.300 nan 0.000 0.482 61 K N 0.729 121.157 120.400 0.046 0.000 2.097 61 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 61 K C 1.898 178.477 176.600 -0.035 0.000 1.049 61 K CA 1.822 58.096 56.287 -0.023 0.000 0.933 61 K CB -0.671 31.876 32.500 0.079 0.000 0.717 61 K HN 0.394 nan 8.250 nan 0.000 0.442 62 D N -0.314 120.107 120.400 0.035 0.000 2.149 62 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 62 D C 1.785 178.135 176.300 0.082 0.000 0.972 62 D CA 0.650 54.690 54.000 0.067 0.000 0.835 62 D CB 0.020 40.874 40.800 0.090 0.000 0.966 62 D HN 0.035 nan 8.370 nan 0.000 0.476 63 L N 1.187 122.449 121.223 0.065 0.000 2.042 63 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 63 L C 2.239 179.104 176.870 -0.009 0.000 1.076 63 L CA 1.475 56.347 54.840 0.054 0.000 0.749 63 L CB -0.660 41.399 42.059 0.000 0.000 0.893 63 L HN -0.161 nan 8.230 nan 0.000 0.432 64 V N -0.448 119.365 119.914 -0.168 0.000 2.295 64 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 64 V C 2.716 178.801 176.094 -0.015 0.000 1.049 64 V CA 1.722 63.937 62.300 -0.143 0.000 1.024 64 V CB -0.698 30.935 31.823 -0.316 0.000 0.648 64 V HN 0.516 nan 8.190 nan 0.000 0.447 65 Q N -0.933 118.876 119.800 0.015 0.000 2.084 65 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 65 Q C 2.130 178.201 176.000 0.117 0.000 0.978 65 Q CA 1.838 57.680 55.803 0.064 0.000 0.844 65 Q CB -0.592 28.188 28.738 0.070 0.000 0.898 65 Q HN 0.666 nan 8.270 nan 0.000 0.426 66 F N 0.912 120.865 119.950 0.005 0.000 2.134 66 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 66 F C 1.884 177.699 175.800 0.024 0.000 1.097 66 F CA 1.111 59.119 58.000 0.013 0.000 1.264 66 F CB -0.203 38.804 39.000 0.011 0.000 1.001 66 F HN -0.002 nan 8.300 nan 0.000 0.479 67 M N 0.670 120.177 119.600 -0.155 0.000 2.446 67 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 67 M C 1.908 178.122 176.300 -0.143 0.000 1.066 67 M CA 1.208 56.378 55.300 -0.217 0.000 1.087 67 M CB -1.356 31.267 32.600 0.038 0.000 1.406 67 M HN 0.478 nan 8.290 nan 0.000 0.459 68 I N -3.024 117.517 120.570 -0.047 0.000 4.025 68 I HA 0.153 4.323 4.170 -0.000 0.000 0.336 68 I C 1.679 177.872 176.117 0.127 0.000 1.390 68 I CA 0.206 61.551 61.300 0.075 0.000 1.099 68 I CB -0.290 37.765 38.000 0.091 0.000 1.049 68 I HN 0.045 nan 8.210 nan 0.000 0.394 69 S N 0.759 116.448 115.700 -0.017 0.000 2.428 69 S HA 0.290 4.760 4.470 -0.000 0.000 0.230 69 S C 1.025 175.572 174.600 -0.088 0.000 1.014 69 S CA 0.541 58.747 58.200 0.010 0.000 0.957 69 S CB -0.326 62.904 63.200 0.050 0.000 0.784 69 S HN 0.650 nan 8.310 nan 0.000 0.499 70 G N 0.756 109.370 108.800 -0.311 0.000 2.645 70 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 70 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 70 G C -3.487 170.965 174.900 -0.747 0.000 1.415 70 G CA -1.400 43.387 45.100 -0.522 0.000 0.785 70 G HN 0.083 nan 8.290 nan 0.000 0.483 71 P HA 0.431 nan 4.420 nan 0.000 0.274 71 P C -0.030 177.109 177.300 -0.268 0.000 1.237 71 P CA -0.156 62.703 63.100 -0.403 0.000 0.793 71 P CB 1.672 33.229 31.700 -0.238 0.000 0.977 72 V N -0.945 118.839 119.914 -0.217 0.000 3.126 72 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 72 V C -0.588 175.416 176.094 -0.150 0.000 1.138 72 V CA -1.054 61.133 62.300 -0.188 0.000 1.034 72 V CB 1.956 33.644 31.823 -0.225 0.000 1.075 72 V HN 0.218 nan 8.190 nan 0.000 0.442 73 V N 2.764 122.614 119.914 -0.107 0.000 2.350 73 V HA 0.456 4.575 4.120 -0.000 0.000 0.285 73 V C -0.174 175.886 176.094 -0.055 0.000 1.014 73 V CA -0.303 61.960 62.300 -0.062 0.000 0.831 73 V CB 1.020 32.837 31.823 -0.010 0.000 1.000 73 V HN 0.744 nan 8.190 nan 0.000 0.433 74 L N 6.337 127.513 121.223 -0.079 0.000 2.326 74 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 74 L C -0.043 176.960 176.870 0.222 0.000 1.092 74 L CA 0.145 54.969 54.840 -0.027 0.000 0.810 74 L CB 0.974 42.881 42.059 -0.254 0.000 1.153 74 L HN 0.503 nan 8.230 nan 0.000 0.439 75 M N 2.765 122.480 119.600 0.192 0.000 2.520 75 M HA 0.496 4.976 4.480 -0.000 0.000 0.283 75 M C -1.386 174.873 176.300 -0.068 0.000 1.237 75 M CA -0.738 54.597 55.300 0.058 0.000 0.885 75 M CB 2.976 35.588 32.600 0.020 0.000 1.727 75 M HN 0.139 nan 8.290 nan 0.000 0.468 76 V N 3.410 123.168 119.914 -0.260 0.000 2.409 76 V HA 0.524 4.643 4.120 -0.000 0.000 0.291 76 V C -0.570 175.402 176.094 -0.202 0.000 1.020 76 V CA -0.598 61.547 62.300 -0.257 0.000 0.848 76 V CB 1.757 33.331 31.823 -0.416 0.000 0.990 76 V HN 0.650 nan 8.190 nan 0.000 0.430 77 L N 4.383 125.494 121.223 -0.186 0.000 2.322 77 L HA 0.672 5.012 4.340 -0.000 0.000 0.279 77 L C 0.005 176.787 176.870 -0.146 0.000 1.036 77 L CA -0.277 54.451 54.840 -0.187 0.000 0.807 77 L CB 1.678 43.565 42.059 -0.288 0.000 1.226 77 L HN 0.653 nan 8.230 nan 0.000 0.433 78 E N 1.447 121.565 120.200 -0.137 0.000 2.248 78 E HA 0.745 5.094 4.350 -0.000 0.000 0.267 78 E C -0.820 175.720 176.600 -0.100 0.000 0.877 78 E CA -0.527 55.795 56.400 -0.129 0.000 0.759 78 E CB 2.369 31.965 29.700 -0.174 0.000 1.182 78 E HN 0.746 nan 8.360 nan 0.000 0.418 79 G N 2.567 111.324 108.800 -0.071 0.000 2.313 79 G HA2 0.060 4.020 3.960 -0.000 0.000 0.296 79 G HA3 0.060 4.020 3.960 -0.000 0.000 0.296 79 G C -1.431 173.454 174.900 -0.025 0.000 1.356 79 G CA -0.962 44.115 45.100 -0.039 0.000 0.833 79 G HN 0.519 nan 8.290 nan 0.000 0.552 80 E N 1.369 121.564 120.200 -0.008 0.000 2.324 80 E HA 0.193 4.543 4.350 -0.000 0.000 0.271 80 E C 0.060 176.661 176.600 0.001 0.000 1.028 80 E CA -0.175 56.223 56.400 -0.004 0.000 0.890 80 E CB 0.288 29.991 29.700 0.004 0.000 1.004 80 E HN 0.480 nan 8.360 nan 0.000 0.431 81 N N 1.770 120.469 118.700 -0.003 0.000 2.727 81 N HA -0.288 4.452 4.740 -0.000 0.000 0.249 81 N C 0.626 176.136 175.510 0.000 0.000 1.048 81 N CA 0.530 53.581 53.050 0.000 0.000 0.714 81 N CB -0.951 37.540 38.487 0.007 0.000 0.959 81 N HN 0.645 nan 8.380 nan 0.000 0.544 82 A N 0.049 122.862 122.820 -0.011 0.000 1.908 82 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 82 A C 2.232 179.803 177.584 -0.021 0.000 1.181 82 A CA 2.004 54.029 52.037 -0.021 0.000 0.627 82 A CB -0.351 18.622 19.000 -0.045 0.000 0.818 82 A HN 0.232 nan 8.150 nan 0.000 0.445 83 V N -0.410 119.494 119.914 -0.017 0.000 2.255 83 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 83 V C 2.495 178.588 176.094 -0.001 0.000 1.051 83 V CA 2.138 64.431 62.300 -0.012 0.000 1.018 83 V CB -0.816 31.004 31.823 -0.005 0.000 0.641 83 V HN 0.591 nan 8.190 nan 0.000 0.445 84 L N 0.664 121.891 121.223 0.006 0.000 2.044 84 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 84 L C 2.476 179.362 176.870 0.027 0.000 1.075 84 L CA 2.249 57.099 54.840 0.016 0.000 0.747 84 L CB -1.130 40.938 42.059 0.015 0.000 0.903 84 L HN 0.219 nan 8.230 nan 0.000 0.435 85 A N -0.489 122.348 122.820 0.029 0.000 1.917 85 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 85 A C 2.274 179.903 177.584 0.076 0.000 1.182 85 A CA 2.189 54.255 52.037 0.050 0.000 0.633 85 A CB -1.153 17.877 19.000 0.049 0.000 0.819 85 A HN 0.722 nan 8.150 nan 0.000 0.448 86 N N -0.899 117.833 118.700 0.053 0.000 2.084 86 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 86 N C 2.001 177.570 175.510 0.100 0.000 1.030 86 N CA 1.100 54.192 53.050 0.070 0.000 0.849 86 N CB -0.128 38.338 38.487 -0.035 0.000 1.012 86 N HN 0.404 nan 8.380 nan 0.000 0.423 87 R N 0.742 121.275 120.500 0.054 0.000 2.091 87 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 87 R C 1.401 177.740 176.300 0.065 0.000 1.136 87 R CA 1.189 57.320 56.100 0.052 0.000 0.959 87 R CB -0.634 29.684 30.300 0.031 0.000 0.856 87 R HN 0.429 nan 8.270 nan 0.000 0.437 88 D N 1.005 121.443 120.400 0.063 0.000 2.084 88 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 88 D C 1.851 178.192 176.300 0.069 0.000 0.990 88 D CA 0.896 54.930 54.000 0.057 0.000 0.826 88 D CB -0.319 40.510 40.800 0.049 0.000 0.971 88 D HN 0.105 nan 8.370 nan 0.000 0.453 89 I N 0.313 120.946 120.570 0.106 0.000 2.394 89 I HA -0.163 4.006 4.170 -0.000 0.000 0.251 89 I C 2.106 178.288 176.117 0.108 0.000 1.136 89 I CA 1.008 62.373 61.300 0.109 0.000 1.425 89 I CB -0.190 37.910 38.000 0.167 0.000 1.079 89 I HN -0.069 nan 8.210 nan 0.000 0.425 90 M N 0.184 119.873 119.600 0.148 0.000 2.067 90 M HA 0.121 4.601 4.480 -0.000 0.000 0.260 90 M C 1.289 177.640 176.300 0.085 0.000 1.069 90 M CA 1.409 56.793 55.300 0.140 0.000 1.117 90 M CB -0.783 31.903 32.600 0.143 0.000 1.334 90 M HN 0.460 nan 8.290 nan 0.000 0.407 91 G N -0.517 108.321 108.800 0.064 0.000 2.655 91 G HA2 0.041 4.001 3.960 -0.000 0.000 0.680 91 G HA3 0.041 4.001 3.960 -0.000 0.000 0.680 91 G C -0.645 174.277 174.900 0.038 0.000 1.302 91 G CA -0.681 44.442 45.100 0.039 0.000 0.872 91 G HN 0.730 nan 8.290 nan 0.000 0.540 92 A N -0.457 122.377 122.820 0.022 0.000 2.483 92 A HA 0.602 4.922 4.320 -0.000 0.000 0.238 92 A C 1.832 179.427 177.584 0.019 0.000 1.070 92 A CA 1.441 53.489 52.037 0.017 0.000 0.770 92 A CB -0.021 18.982 19.000 0.004 0.000 1.008 92 A HN 1.783 nan 8.150 nan 0.000 0.497 93 T N 1.203 115.767 114.554 0.016 0.000 2.699 93 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 93 T C 1.091 175.784 174.700 -0.013 0.000 1.036 93 T CA 1.907 64.013 62.100 0.009 0.000 1.147 93 T CB -0.351 68.510 68.868 -0.011 0.000 0.862 93 T HN 0.726 nan 8.240 nan 0.000 0.446 94 N N 1.862 120.546 118.700 -0.025 0.000 2.406 94 N HA 0.156 4.896 4.740 -0.000 0.000 0.251 94 N C -2.213 173.285 175.510 -0.021 0.000 1.069 94 N CA -2.383 50.646 53.050 -0.035 0.000 0.947 94 N CB 1.590 40.053 38.487 -0.041 0.000 1.111 94 N HN -0.077 nan 8.380 nan 0.000 0.497 95 P HA -0.146 nan 4.420 nan 0.000 0.216 95 P C 0.720 178.008 177.300 -0.020 0.000 1.150 95 P CA 1.445 64.537 63.100 -0.013 0.000 0.843 95 P CB 0.182 31.875 31.700 -0.012 0.000 0.787 96 A N -0.560 122.246 122.820 -0.024 0.000 1.972 96 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 96 A C 1.994 179.565 177.584 -0.021 0.000 1.169 96 A CA 1.550 53.573 52.037 -0.024 0.000 0.635 96 A CB -1.013 17.972 19.000 -0.025 0.000 0.810 96 A HN 0.275 nan 8.150 nan 0.000 0.446 97 Q N -0.800 118.988 119.800 -0.019 0.000 2.282 97 Q HA 0.393 4.733 4.340 -0.000 0.000 0.206 97 Q C 0.516 176.508 176.000 -0.013 0.000 0.878 97 Q CA 0.037 55.830 55.803 -0.016 0.000 0.944 97 Q CB 0.234 28.963 28.738 -0.015 0.000 1.100 97 Q HN 0.600 nan 8.270 nan 0.000 0.509 98 A N 1.160 123.972 122.820 -0.014 0.000 2.462 98 A HA 0.519 4.839 4.320 -0.000 0.000 0.243 98 A C 0.292 177.866 177.584 -0.018 0.000 1.076 98 A CA -0.062 51.968 52.037 -0.011 0.000 0.773 98 A CB 0.240 19.234 19.000 -0.010 0.000 1.010 98 A HN 0.335 nan 8.150 nan 0.000 0.493 99 A N 1.739 124.551 122.820 -0.014 0.000 2.386 99 A HA 0.484 4.803 4.320 -0.000 0.000 0.246 99 A C 0.582 178.148 177.584 -0.031 0.000 1.089 99 A CA 0.118 52.144 52.037 -0.018 0.000 0.790 99 A CB -0.138 18.856 19.000 -0.010 0.000 1.042 99 A HN 1.024 nan 8.150 nan 0.000 0.497 100 E N -0.108 120.072 120.200 -0.032 0.000 2.413 100 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 100 E C 0.868 177.437 176.600 -0.051 0.000 1.015 100 E CA 0.003 56.376 56.400 -0.045 0.000 0.916 100 E CB 0.160 29.837 29.700 -0.038 0.000 0.947 100 E HN 1.825 nan 8.360 nan 0.000 0.440 101 G N 2.583 111.338 108.800 -0.076 0.000 2.189 101 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 101 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 101 G C 0.388 175.237 174.900 -0.084 0.000 0.975 101 G CA 0.675 45.725 45.100 -0.083 0.000 0.644 101 G HN 1.062 nan 8.290 nan 0.000 0.537 102 T N -1.593 112.917 114.554 -0.073 0.000 2.882 102 T HA 0.681 5.030 4.350 -0.000 0.000 0.287 102 T C 1.754 176.406 174.700 -0.081 0.000 1.014 102 T CA -0.207 61.865 62.100 -0.047 0.000 1.049 102 T CB 1.582 70.442 68.868 -0.013 0.000 1.001 102 T HN 0.169 nan 8.240 nan 0.000 0.525 103 I N 0.625 121.183 120.570 -0.020 0.000 2.163 103 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 103 I C 3.073 179.224 176.117 0.057 0.000 1.085 103 I CA 1.443 62.774 61.300 0.051 0.000 1.347 103 I CB -0.332 37.753 38.000 0.142 0.000 1.044 103 I HN 0.687 nan 8.210 nan 0.000 0.408 104 R N 0.327 120.861 120.500 0.056 0.000 2.096 104 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 104 R C 2.381 178.677 176.300 -0.006 0.000 1.127 104 R CA 0.932 57.064 56.100 0.054 0.000 0.968 104 R CB -0.214 30.119 30.300 0.056 0.000 0.861 104 R HN 0.171 nan 8.270 nan 0.000 0.440 105 K N 0.682 121.051 120.400 -0.053 0.000 2.097 105 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 105 K C 0.984 177.498 176.600 -0.144 0.000 1.050 105 K CA 1.404 57.644 56.287 -0.079 0.000 0.938 105 K CB 0.077 32.531 32.500 -0.077 0.000 0.718 105 K HN 0.101 nan 8.250 nan 0.000 0.442 106 D N -1.090 119.144 120.400 -0.276 0.000 2.249 106 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 106 D C 1.171 177.127 176.300 -0.574 0.000 0.962 106 D CA 0.795 54.480 54.000 -0.526 0.000 0.860 106 D CB 0.152 40.429 40.800 -0.873 0.000 0.955 106 D HN 0.151 nan 8.370 nan 0.000 0.505 107 F N 0.326 120.272 119.950 -0.007 0.000 2.699 107 F HA 0.399 4.925 4.527 -0.001 0.000 0.295 107 F C 1.019 176.824 175.800 0.008 0.000 1.052 107 F CA -0.791 57.209 58.000 0.000 0.000 1.239 107 F CB -0.567 38.435 39.000 0.002 0.000 1.018 107 F HN -0.261 nan 8.300 nan 0.000 0.627 108 A N 0.646 123.567 122.820 0.168 0.000 2.498 108 A HA 0.382 4.701 4.320 -0.000 0.000 0.239 108 A C 1.178 178.792 177.584 0.051 0.000 1.068 108 A CA 0.685 52.783 52.037 0.102 0.000 0.766 108 A CB 0.011 19.055 19.000 0.073 0.000 1.003 108 A HN 0.322 nan 8.150 nan 0.000 0.497 109 T N 1.098 115.668 114.554 0.026 0.000 2.866 109 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 109 T C 1.008 175.689 174.700 -0.032 0.000 1.033 109 T CA 1.166 63.263 62.100 -0.005 0.000 1.145 109 T CB -0.268 68.586 68.868 -0.023 0.000 0.866 109 T HN 1.128 nan 8.240 nan 0.000 0.434 110 S N -0.659 115.006 115.700 -0.059 0.000 2.819 110 S HA 0.533 5.003 4.470 -0.000 0.000 0.299 110 S C 0.790 175.338 174.600 -0.085 0.000 1.192 110 S CA -0.848 57.307 58.200 -0.074 0.000 0.847 110 S CB 0.887 64.028 63.200 -0.097 0.000 1.224 110 S HN 0.147 nan 8.310 nan 0.000 0.537 111 I N 1.194 121.705 120.570 -0.098 0.000 2.394 111 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 111 I C 1.406 177.438 176.117 -0.141 0.000 1.136 111 I CA 1.788 63.022 61.300 -0.111 0.000 1.425 111 I CB -0.296 37.624 38.000 -0.134 0.000 1.079 111 I HN 0.702 nan 8.210 nan 0.000 0.425 112 D N 0.727 121.019 120.400 -0.180 0.000 2.137 112 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 112 D C 0.622 176.694 176.300 -0.380 0.000 0.970 112 D CA 0.770 54.629 54.000 -0.236 0.000 0.837 112 D CB -0.178 40.474 40.800 -0.247 0.000 0.981 112 D HN 0.349 nan 8.370 nan 0.000 0.475 113 K N 1.828 121.977 120.400 -0.418 0.000 2.385 113 K HA 0.135 4.455 4.320 -0.000 0.000 0.229 113 K C -0.075 176.474 176.600 -0.085 0.000 1.089 113 K CA -0.261 55.742 56.287 -0.474 0.000 1.060 113 K CB 0.278 32.475 32.500 -0.504 0.000 1.698 113 K HN 0.055 nan 8.250 nan 0.000 0.469 114 N N 0.781 119.507 118.700 0.043 0.000 2.321 114 N HA -0.014 4.726 4.740 -0.000 0.000 0.242 114 N C 0.064 175.675 175.510 0.168 0.000 1.141 114 N CA -0.290 52.816 53.050 0.093 0.000 0.864 114 N CB 0.298 38.826 38.487 0.068 0.000 1.100 114 N HN 0.308 nan 8.380 nan 0.000 0.510 115 T N -2.375 112.307 114.554 0.212 0.000 11.150 115 T HA -0.258 4.091 4.350 -0.000 0.000 0.417 115 T C 0.330 175.154 174.700 0.206 0.000 1.460 115 T CA 1.993 64.217 62.100 0.206 0.000 2.433 115 T CB -1.932 67.047 68.868 0.186 0.000 2.893 115 T HN 0.632 nan 8.240 nan 0.000 1.015 116 V N -0.919 119.132 119.914 0.229 0.000 3.114 116 V HA 0.891 5.011 4.120 -0.000 0.000 0.308 116 V C -0.777 175.496 176.094 0.299 0.000 1.168 116 V CA -1.109 61.343 62.300 0.253 0.000 1.015 116 V CB 2.351 34.332 31.823 0.263 0.000 1.050 116 V HN 0.633 nan 8.190 nan 0.000 0.433 117 H N 0.304 119.511 119.070 0.227 0.000 2.690 117 H HA 0.893 5.449 4.556 -0.001 0.000 0.368 117 H C -0.318 175.138 175.328 0.213 0.000 1.150 117 H CA 0.327 56.532 56.048 0.262 0.000 1.174 117 H CB 2.256 32.217 29.762 0.331 0.000 1.684 117 H HN 1.339 nan 8.280 nan 0.000 0.538 118 G N 1.528 109.900 108.800 -0.714 0.000 2.719 118 G HA2 0.386 4.346 3.960 -0.000 0.000 0.298 118 G HA3 0.386 4.346 3.960 -0.000 0.000 0.298 118 G C -1.229 173.393 174.900 -0.464 0.000 1.411 118 G CA -0.879 43.983 45.100 -0.396 0.000 0.991 118 G HN 0.673 nan 8.290 nan 0.000 0.509 119 S N 0.688 116.306 115.700 -0.137 0.000 2.537 119 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 119 S C 1.189 175.773 174.600 -0.027 0.000 1.299 119 S CA 0.277 58.474 58.200 -0.004 0.000 1.067 119 S CB 1.203 64.443 63.200 0.066 0.000 0.864 119 S HN 0.804 nan 8.310 nan 0.000 0.494 120 D N 0.911 121.311 120.400 0.001 0.000 2.347 120 D HA -0.010 4.630 4.640 -0.000 0.000 0.215 120 D C 0.577 176.886 176.300 0.015 0.000 0.976 120 D CA 0.360 54.369 54.000 0.014 0.000 0.884 120 D CB -0.036 40.790 40.800 0.043 0.000 0.915 120 D HN 0.443 nan 8.370 nan 0.000 0.526 121 S N -1.950 113.757 115.700 0.013 0.000 2.588 121 S HA 0.265 4.735 4.470 -0.000 0.000 0.269 121 S C 0.401 175.007 174.600 0.009 0.000 1.157 121 S CA -0.832 57.374 58.200 0.010 0.000 0.824 121 S CB 0.870 64.076 63.200 0.010 0.000 1.126 121 S HN 0.025 nan 8.310 nan 0.000 0.464 122 L N 1.189 122.416 121.223 0.006 0.000 2.083 122 L HA -0.067 4.272 4.340 -0.000 0.000 0.209 122 L C 2.731 179.605 176.870 0.007 0.000 1.083 122 L CA 2.294 57.137 54.840 0.005 0.000 0.752 122 L CB -0.418 41.642 42.059 0.001 0.000 0.899 122 L HN 1.054 nan 8.230 nan 0.000 0.433 123 E N -0.026 120.176 120.200 0.004 0.000 2.038 123 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 123 E C 1.628 178.228 176.600 -0.000 0.000 1.000 123 E CA 1.852 58.252 56.400 0.001 0.000 0.803 123 E CB -0.135 29.564 29.700 -0.002 0.000 0.750 123 E HN 0.541 nan 8.360 nan 0.000 0.448 124 N N 0.561 119.260 118.700 -0.002 0.000 2.331 124 N HA -0.052 4.687 4.740 -0.000 0.000 0.180 124 N C 1.583 177.105 175.510 0.021 0.000 1.019 124 N CA 1.102 54.146 53.050 -0.010 0.000 0.881 124 N CB -0.390 38.084 38.487 -0.021 0.000 0.972 124 N HN 0.316 nan 8.380 nan 0.000 0.435 125 A N 1.624 124.466 122.820 0.036 0.000 1.883 125 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 125 A C 2.117 179.742 177.584 0.069 0.000 1.186 125 A CA 1.462 53.536 52.037 0.061 0.000 0.624 125 A CB -0.424 18.597 19.000 0.035 0.000 0.822 125 A HN 0.233 nan 8.150 nan 0.000 0.444 126 K N -0.496 119.929 120.400 0.042 0.000 2.063 126 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 126 K C 1.831 178.465 176.600 0.058 0.000 1.048 126 K CA 1.693 58.005 56.287 0.042 0.000 0.928 126 K CB -0.411 32.103 32.500 0.022 0.000 0.713 126 K HN 0.565 nan 8.250 nan 0.000 0.442 127 I N 1.126 121.720 120.570 0.041 0.000 2.163 127 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 127 I C 2.197 178.362 176.117 0.081 0.000 1.081 127 I CA 1.389 62.710 61.300 0.035 0.000 1.353 127 I CB -0.274 37.713 38.000 -0.021 0.000 1.054 127 I HN 0.207 nan 8.210 nan 0.000 0.407 128 E N 0.908 121.169 120.200 0.101 0.000 2.085 128 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 128 E C 2.282 179.090 176.600 0.347 0.000 0.994 128 E CA 1.350 57.898 56.400 0.247 0.000 0.801 128 E CB -0.124 29.790 29.700 0.355 0.000 0.743 128 E HN 0.504 nan 8.360 nan 0.000 0.453 129 I N 1.073 121.813 120.570 0.283 0.000 2.252 129 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 129 I C 2.509 178.812 176.117 0.310 0.000 1.102 129 I CA 0.930 62.428 61.300 0.330 0.000 1.385 129 I CB -0.257 37.850 38.000 0.179 0.000 1.064 129 I HN 0.066 nan 8.210 nan 0.000 0.414 130 A N -0.341 122.593 122.820 0.190 0.000 2.067 130 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 130 A C 2.216 179.858 177.584 0.096 0.000 1.158 130 A CA 1.134 53.249 52.037 0.130 0.000 0.661 130 A CB -0.820 18.228 19.000 0.081 0.000 0.801 130 A HN 0.514 nan 8.150 nan 0.000 0.452 131 Y N -1.207 119.055 120.300 -0.064 0.000 2.200 131 Y HA -0.109 4.440 4.550 -0.001 0.000 0.290 131 Y C 1.472 177.133 175.900 -0.397 0.000 1.137 131 Y CA 1.909 59.842 58.100 -0.279 0.000 1.163 131 Y CB -0.067 38.142 38.460 -0.420 0.000 0.988 131 Y HN 0.290 nan 8.280 nan 0.000 0.518 132 F N -2.192 117.797 119.950 0.065 0.000 2.720 132 F HA 0.275 4.802 4.527 0.000 0.000 0.301 132 F C -0.544 174.922 175.800 -0.556 0.000 1.103 132 F CA -0.251 57.575 58.000 -0.290 0.000 1.291 132 F CB 0.102 38.875 39.000 -0.379 0.000 1.086 132 F HN -0.251 nan 8.300 nan 0.000 0.592 133 F N -0.421 119.616 119.950 0.144 0.000 2.578 133 F HA 0.527 5.054 4.527 -0.001 0.000 0.311 133 F C 0.182 175.995 175.800 0.022 0.000 1.094 133 F CA -1.457 56.586 58.000 0.071 0.000 0.923 133 F CB 1.360 40.396 39.000 0.059 0.000 1.230 133 F HN -0.447 nan 8.300 nan 0.000 0.450 134 R N 1.244 121.861 120.500 0.196 0.000 2.500 134 R HA 0.240 4.580 4.340 -0.000 0.000 0.275 134 R C 0.819 177.166 176.300 0.077 0.000 1.051 134 R CA -0.740 55.417 56.100 0.096 0.000 1.088 134 R CB 0.839 31.177 30.300 0.063 0.000 1.063 134 R HN 0.585 nan 8.270 nan 0.000 0.511 135 E N 0.940 121.158 120.200 0.030 0.000 2.160 135 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 135 E C 1.608 178.166 176.600 -0.069 0.000 0.991 135 E CA 2.006 58.396 56.400 -0.017 0.000 0.810 135 E CB -0.171 29.521 29.700 -0.014 0.000 0.742 135 E HN 0.744 nan 8.360 nan 0.000 0.466 136 T N -1.627 112.911 114.554 -0.026 0.000 3.113 136 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 136 T C 1.340 176.002 174.700 -0.063 0.000 1.143 136 T CA 0.594 62.683 62.100 -0.018 0.000 1.090 136 T CB -0.032 68.867 68.868 0.052 0.000 0.922 136 T HN 0.144 nan 8.240 nan 0.000 0.521 137 E N 0.244 120.399 120.200 -0.076 0.000 2.474 137 E HA 0.284 4.634 4.350 -0.000 0.000 0.195 137 E C -0.069 176.358 176.600 -0.288 0.000 1.039 137 E CA -0.083 56.312 56.400 -0.008 0.000 0.881 137 E CB 0.327 30.166 29.700 0.233 0.000 0.970 137 E HN 0.599 nan 8.360 nan 0.000 0.486 138 I N 1.960 122.222 120.570 -0.514 0.000 2.354 138 I HA 0.217 4.386 4.170 -0.000 0.000 0.292 138 I C -0.394 175.325 176.117 -0.663 0.000 0.989 138 I CA -0.561 60.452 61.300 -0.478 0.000 1.188 138 I CB 0.891 38.710 38.000 -0.301 0.000 1.342 138 I HN -0.023 nan 8.210 nan 0.000 0.457 139 H N 4.156 123.217 119.070 -0.015 0.000 2.823 139 H HA 0.288 4.844 4.556 0.000 0.000 0.332 139 H C -0.638 174.721 175.328 0.051 0.000 0.980 139 H CA -0.481 55.584 56.048 0.029 0.000 1.286 139 H CB 2.074 31.874 29.762 0.064 0.000 1.541 139 H HN 0.481 nan 8.280 nan 0.000 0.521 140 S N 2.898 118.631 115.700 0.055 0.000 2.632 140 S HA 0.552 5.022 4.470 -0.000 0.000 0.267 140 S C -0.878 173.720 174.600 -0.003 0.000 1.276 140 S CA -0.374 57.748 58.200 -0.130 0.000 0.998 140 S CB 0.337 63.433 63.200 -0.173 0.000 0.953 140 S HN 0.548 nan 8.310 nan 0.000 0.547 141 Y N -0.115 120.125 120.300 -0.100 0.000 2.656 141 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 141 Y C -2.981 172.836 175.900 -0.137 0.000 1.179 141 Y CA -2.356 55.691 58.100 -0.087 0.000 1.050 141 Y CB 0.137 38.558 38.460 -0.064 0.000 1.308 141 Y HN 0.436 nan 8.280 nan 0.000 0.456 142 P HA 0.217 nan 4.420 nan 0.000 0.279 142 P C -1.589 175.806 177.300 0.157 0.000 1.252 142 P CA -0.135 62.987 63.100 0.036 0.000 0.811 142 P CB 1.247 32.989 31.700 0.070 0.000 1.035 143 Y N 1.579 121.929 120.300 0.084 0.000 2.353 143 Y HA 0.292 4.842 4.550 -0.000 0.000 0.340 143 Y C 1.063 177.002 175.900 0.066 0.000 0.972 143 Y CA -0.049 58.109 58.100 0.096 0.000 1.157 143 Y CB 0.970 39.465 38.460 0.058 0.000 1.157 143 Y HN 0.443 nan 8.280 nan 0.000 0.495 144 Q N 0.000 119.943 119.800 0.238 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 144 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 144 Q CB 0.000 28.800 28.738 0.104 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481