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 2f08_1_B DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFVKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL IGDNGVLAcA IATHGKIRD 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.264 176.300 -0.059 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.828 40.800 0.046 0.000 0.688 2 Q N 1.094 120.838 119.800 -0.092 0.000 2.349 2 Q HA 0.357 4.697 4.340 -0.000 0.000 0.287 2 Q C -0.583 175.342 176.000 -0.124 0.000 1.044 2 Q CA -0.217 55.531 55.803 -0.091 0.000 0.918 2 Q CB 0.767 29.456 28.738 -0.082 0.000 1.242 2 Q HN 0.496 nan 8.270 nan 0.000 0.405 3 V N 0.286 120.168 119.914 -0.054 0.000 2.864 3 V HA 0.475 4.595 4.120 -0.000 0.000 0.314 3 V C -0.982 175.119 176.094 0.012 0.000 1.073 3 V CA -1.161 61.129 62.300 -0.016 0.000 0.956 3 V CB 2.033 33.880 31.823 0.040 0.000 1.023 3 V HN 0.748 nan 8.190 nan 0.000 0.435 4 D N 2.481 122.912 120.400 0.052 0.000 2.343 4 D HA 0.504 5.144 4.640 -0.000 0.000 0.255 4 D C 0.085 176.422 176.300 0.062 0.000 1.187 4 D CA 0.393 54.433 54.000 0.066 0.000 0.875 4 D CB 1.389 42.258 40.800 0.114 0.000 1.136 4 D HN 0.954 nan 8.370 nan 0.000 0.469 5 V N -0.308 119.621 119.914 0.025 0.000 3.001 5 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 5 V C -0.521 175.567 176.094 -0.010 0.000 1.099 5 V CA -1.114 61.186 62.300 0.000 0.000 0.989 5 V CB 2.201 34.021 31.823 -0.006 0.000 1.040 5 V HN 0.076 nan 8.190 nan 0.000 0.434 6 K N 2.221 122.604 120.400 -0.029 0.000 2.213 6 K HA 0.421 4.741 4.320 -0.000 0.000 0.270 6 K C -0.427 176.154 176.600 -0.032 0.000 1.002 6 K CA -0.241 56.029 56.287 -0.029 0.000 0.868 6 K CB 0.987 33.463 32.500 -0.040 0.000 1.093 6 K HN 0.937 nan 8.250 nan 0.000 0.454 7 D N 2.119 122.505 120.400 -0.024 0.000 2.350 7 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 7 D C -0.202 176.078 176.300 -0.033 0.000 1.119 7 D CA -0.240 53.743 54.000 -0.027 0.000 0.886 7 D CB 0.809 41.599 40.800 -0.016 0.000 1.195 7 D HN 0.727 nan 8.370 nan 0.000 0.437 8 c N 2.568 121.142 118.600 -0.043 0.000 2.976 8 c HA 0.782 5.352 4.570 -0.000 0.000 0.274 8 c C 0.749 174.812 174.090 -0.044 0.000 1.487 8 c CA -0.303 55.999 56.329 -0.044 0.000 1.789 8 c CB -0.960 41.517 42.510 -0.054 0.000 2.771 8 c HN 0.540 nan 8.230 nan 0.000 0.551 9 A N 1.907 124.703 122.820 -0.038 0.000 2.677 9 A HA 0.685 5.005 4.320 -0.000 0.000 0.197 9 A C 0.069 177.641 177.584 -0.020 0.000 1.471 9 A CA 0.098 52.115 52.037 -0.034 0.000 1.527 9 A CB 0.052 19.026 19.000 -0.044 0.000 1.695 9 A HN 0.266 nan 8.150 nan 0.000 0.557 10 N N 0.523 119.216 118.700 -0.011 0.000 2.622 10 N HA 0.181 4.921 4.740 -0.000 0.000 0.304 10 N C -0.864 174.651 175.510 0.009 0.000 1.844 10 N CA 0.016 53.066 53.050 -0.001 0.000 0.886 10 N CB -0.194 38.294 38.487 0.002 0.000 1.366 10 N HN 0.394 nan 8.380 nan 0.000 0.491 11 N N 0.333 119.037 118.700 0.007 0.000 2.725 11 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 11 N C 0.083 175.615 175.510 0.037 0.000 1.103 11 N CA 0.921 53.980 53.050 0.016 0.000 0.707 11 N CB -0.675 37.820 38.487 0.014 0.000 1.043 11 N HN 0.558 nan 8.380 nan 0.000 0.553 12 E N 0.195 120.424 120.200 0.048 0.000 2.150 12 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 12 E C 0.991 177.676 176.600 0.143 0.000 0.985 12 E CA 0.510 56.972 56.400 0.102 0.000 0.814 12 E CB 0.250 30.023 29.700 0.122 0.000 0.752 12 E HN 0.441 nan 8.360 nan 0.000 0.466 13 I N 2.117 122.741 120.570 0.090 0.000 2.517 13 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 13 I C 1.137 177.302 176.117 0.081 0.000 1.106 13 I CA 0.253 61.613 61.300 0.100 0.000 1.402 13 I CB 0.896 38.914 38.000 0.029 0.000 1.399 13 I HN 0.004 nan 8.210 nan 0.000 0.535 14 K N 6.019 126.477 120.400 0.097 0.000 2.099 14 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 14 K C 0.494 177.118 176.600 0.039 0.000 1.047 14 K CA 1.043 57.363 56.287 0.056 0.000 0.963 14 K CB 0.161 32.689 32.500 0.047 0.000 0.759 14 K HN 0.682 nan 8.250 nan 0.000 0.451 15 K N -1.124 119.304 120.400 0.048 0.000 2.597 15 K HA 0.449 4.769 4.320 -0.000 0.000 0.282 15 K C -1.522 175.097 176.600 0.032 0.000 0.975 15 K CA -0.916 55.387 56.287 0.028 0.000 0.867 15 K CB 1.988 34.497 32.500 0.015 0.000 1.465 15 K HN -0.175 nan 8.250 nan 0.000 0.417 16 V N 2.613 122.535 119.914 0.014 0.000 2.808 16 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 16 V C -1.476 174.615 176.094 -0.005 0.000 1.099 16 V CA -0.668 61.638 62.300 0.009 0.000 0.920 16 V CB 1.926 33.751 31.823 0.003 0.000 1.014 16 V HN 0.886 nan 8.190 nan 0.000 0.425 17 M N 6.939 126.532 119.600 -0.012 0.000 2.457 17 M HA 0.856 5.336 4.480 -0.000 0.000 0.300 17 M C -1.101 175.165 176.300 -0.058 0.000 1.141 17 M CA -0.905 54.379 55.300 -0.027 0.000 0.901 17 M CB 1.703 34.290 32.600 -0.021 0.000 1.687 17 M HN 0.844 nan 8.290 nan 0.000 0.449 18 V N -0.347 119.520 119.914 -0.078 0.000 2.789 18 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 18 V C -1.157 174.858 176.094 -0.132 0.000 1.073 18 V CA -0.414 61.775 62.300 -0.185 0.000 0.921 18 V CB 2.092 33.739 31.823 -0.293 0.000 1.009 18 V HN 0.946 nan 8.190 nan 0.000 0.426 19 D N 3.745 124.047 120.400 -0.163 0.000 2.487 19 D HA 0.486 5.126 4.640 -0.000 0.000 0.243 19 D C 1.264 177.550 176.300 -0.023 0.000 1.154 19 D CA 2.380 56.337 54.000 -0.072 0.000 0.876 19 D CB 0.822 41.581 40.800 -0.067 0.000 1.161 19 D HN 1.552 nan 8.370 nan 0.000 0.478 20 G N 2.022 110.841 108.800 0.031 0.000 2.159 20 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 20 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 20 G C 0.265 175.226 174.900 0.102 0.000 0.977 20 G CA 0.131 45.277 45.100 0.077 0.000 0.652 20 G HN 0.640 nan 8.290 nan 0.000 0.531 21 c N -1.270 117.385 118.600 0.091 0.000 2.719 21 c HA 0.939 5.509 4.570 -0.000 0.000 0.327 21 c C -0.097 174.087 174.090 0.156 0.000 1.238 21 c CA -0.601 55.803 56.329 0.124 0.000 1.727 21 c CB 1.940 44.525 42.510 0.124 0.000 2.256 21 c HN 0.654 nan 8.230 nan 0.000 0.489 22 H N -0.977 118.119 119.070 0.043 0.000 3.087 22 H HA 0.503 5.059 4.556 -0.000 0.000 0.348 22 H C 0.474 175.818 175.328 0.026 0.000 1.092 22 H CA 1.040 57.105 56.048 0.029 0.000 1.285 22 H CB 1.030 30.803 29.762 0.020 0.000 1.875 22 H HN 1.111 nan 8.280 nan 0.000 0.512 23 G N 2.314 110.973 108.800 -0.235 0.000 2.698 23 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.337 23 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.337 23 G C 1.005 175.923 174.900 0.030 0.000 1.286 23 G CA 1.231 46.284 45.100 -0.079 0.000 1.000 23 G HN 1.312 nan 8.290 nan 0.000 0.547 24 S N 0.591 116.295 115.700 0.007 0.000 2.568 24 S HA 0.373 4.843 4.470 -0.000 0.000 0.232 24 S C 0.150 174.569 174.600 -0.302 0.000 0.975 24 S CA 0.598 58.715 58.200 -0.138 0.000 0.949 24 S CB 0.373 63.458 63.200 -0.192 0.000 0.829 24 S HN 0.550 nan 8.310 nan 0.000 0.479 25 D N 3.576 123.935 120.400 -0.068 0.000 2.360 25 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 25 D C -2.597 173.699 176.300 -0.007 0.000 1.184 25 D CA -1.444 52.529 54.000 -0.045 0.000 0.930 25 D CB 0.066 40.889 40.800 0.037 0.000 1.161 25 D HN 0.125 nan 8.370 nan 0.000 0.447 26 P HA 0.005 nan 4.420 nan 0.000 0.264 26 P C -0.458 176.899 177.300 0.095 0.000 1.193 26 P CA -0.119 63.022 63.100 0.068 0.000 0.763 26 P CB 0.403 32.129 31.700 0.044 0.000 0.810 27 c N 7.059 125.738 118.600 0.131 0.000 2.225 27 c HA 0.373 4.943 4.570 -0.000 0.000 0.323 27 c C -0.109 174.050 174.090 0.116 0.000 1.164 27 c CA -0.825 55.599 56.329 0.159 0.000 1.565 27 c CB -1.615 41.029 42.510 0.223 0.000 2.124 27 c HN 0.395 nan 8.230 nan 0.000 0.461 28 I N 7.446 128.055 120.570 0.066 0.000 2.396 28 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 28 I C 0.427 176.456 176.117 -0.146 0.000 1.056 28 I CA -0.057 61.188 61.300 -0.092 0.000 1.365 28 I CB 0.582 38.465 38.000 -0.195 0.000 1.407 28 I HN 0.527 nan 8.210 nan 0.000 0.509 29 I N 6.210 126.648 120.570 -0.221 0.000 2.336 29 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 29 I C 0.145 176.085 176.117 -0.296 0.000 0.991 29 I CA -0.533 60.642 61.300 -0.208 0.000 1.227 29 I CB 0.798 38.580 38.000 -0.363 0.000 1.366 29 I HN 0.382 nan 8.210 nan 0.000 0.466 30 H N 7.023 126.117 119.070 0.039 0.000 2.597 30 H HA 0.340 4.896 4.556 -0.000 0.000 0.303 30 H C -0.111 175.199 175.328 -0.030 0.000 1.057 30 H CA -0.645 55.410 56.048 0.010 0.000 1.261 30 H CB 0.756 30.539 29.762 0.035 0.000 1.397 30 H HN 0.432 nan 8.280 nan 0.000 0.461 31 R N 0.712 121.232 120.500 0.033 0.000 2.619 31 R HA -0.030 4.309 4.340 -0.000 0.000 0.268 31 R C 1.164 177.461 176.300 -0.005 0.000 0.990 31 R CA 1.094 57.178 56.100 -0.026 0.000 1.092 31 R CB 0.153 30.435 30.300 -0.029 0.000 0.935 31 R HN 1.050 nan 8.270 nan 0.000 0.415 32 G N 1.489 110.262 108.800 -0.045 0.000 2.189 32 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 32 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 32 G C -0.215 174.679 174.900 -0.010 0.000 0.975 32 G CA 0.776 45.857 45.100 -0.033 0.000 0.644 32 G HN 0.438 nan 8.290 nan 0.000 0.537 33 K N 1.033 121.445 120.400 0.019 0.000 2.203 33 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 33 K C -2.258 174.386 176.600 0.073 0.000 0.944 33 K CA -2.208 54.112 56.287 0.055 0.000 0.829 33 K CB 1.901 34.467 32.500 0.109 0.000 1.125 33 K HN 0.020 nan 8.250 nan 0.000 0.430 34 P HA 0.013 nan 4.420 nan 0.000 0.271 34 P C -0.989 176.432 177.300 0.202 0.000 1.226 34 P CA -0.052 63.109 63.100 0.101 0.000 0.765 34 P CB 0.273 32.006 31.700 0.056 0.000 0.835 35 F N 3.547 123.549 119.950 0.085 0.000 2.332 35 F HA 0.304 4.831 4.527 -0.000 0.000 0.368 35 F C -0.250 175.650 175.800 0.167 0.000 1.110 35 F CA -0.207 57.883 58.000 0.151 0.000 1.087 35 F CB 0.863 40.006 39.000 0.240 0.000 1.235 35 F HN 0.089 nan 8.300 nan 0.000 0.470 36 T N 7.900 122.330 114.554 -0.207 0.000 2.749 36 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 36 T C -0.683 173.846 174.700 -0.284 0.000 0.970 36 T CA -0.419 61.587 62.100 -0.158 0.000 0.980 36 T CB 0.754 69.573 68.868 -0.081 0.000 0.924 36 T HN 0.517 nan 8.240 nan 0.000 0.456 37 L N 0.935 122.072 121.223 -0.144 0.000 2.333 37 L HA 0.923 5.263 4.340 -0.000 0.000 0.263 37 L C -0.529 176.326 176.870 -0.025 0.000 1.014 37 L CA -1.049 53.717 54.840 -0.123 0.000 0.820 37 L CB 1.775 43.783 42.059 -0.085 0.000 1.352 37 L HN 0.567 nan 8.230 nan 0.000 0.421 38 E N 0.770 120.959 120.200 -0.017 0.000 2.292 38 E HA 0.823 5.173 4.350 -0.000 0.000 0.272 38 E C -1.805 174.815 176.600 0.034 0.000 0.881 38 E CA -0.927 55.487 56.400 0.023 0.000 0.754 38 E CB 2.072 31.787 29.700 0.025 0.000 1.201 38 E HN 1.120 nan 8.360 nan 0.000 0.425 39 A N 4.123 126.987 122.820 0.073 0.000 2.374 39 A HA 0.603 4.923 4.320 -0.000 0.000 0.305 39 A C -1.759 175.954 177.584 0.215 0.000 1.053 39 A CA -0.674 51.426 52.037 0.106 0.000 0.726 39 A CB 1.208 20.241 19.000 0.054 0.000 1.229 39 A HN 0.515 nan 8.150 nan 0.000 0.431 40 L N 3.607 124.941 121.223 0.186 0.000 2.296 40 L HA 0.887 5.227 4.340 -0.000 0.000 0.286 40 L C -0.938 176.087 176.870 0.259 0.000 1.023 40 L CA -0.220 54.721 54.840 0.168 0.000 0.812 40 L CB 0.721 42.822 42.059 0.068 0.000 1.223 40 L HN 0.714 nan 8.230 nan 0.000 0.421 41 F N 1.167 121.151 119.950 0.057 0.000 2.685 41 F HA 0.675 5.202 4.527 -0.000 0.000 0.315 41 F C -1.389 174.467 175.800 0.093 0.000 1.126 41 F CA -1.241 56.793 58.000 0.057 0.000 0.950 41 F CB 1.065 40.092 39.000 0.045 0.000 1.360 41 F HN 0.236 nan 8.300 nan 0.000 0.469 42 D N 1.844 122.313 120.400 0.115 0.000 2.256 42 D HA 0.520 5.160 4.640 -0.000 0.000 0.240 42 D C -0.289 176.131 176.300 0.201 0.000 1.062 42 D CA -0.095 53.929 54.000 0.039 0.000 0.832 42 D CB 1.878 42.705 40.800 0.044 0.000 1.135 42 D HN 0.958 nan 8.370 nan 0.000 0.484 43 A N 2.559 125.494 122.820 0.191 0.000 2.546 43 A HA 0.062 4.382 4.320 -0.000 0.000 0.243 43 A C 0.986 178.668 177.584 0.164 0.000 1.063 43 A CA -0.236 51.953 52.037 0.253 0.000 0.757 43 A CB -0.021 19.131 19.000 0.253 0.000 0.991 43 A HN 0.576 nan 8.150 nan 0.000 0.503 44 N N 0.945 119.731 118.700 0.144 0.000 2.251 44 N HA 0.101 4.841 4.740 -0.000 0.000 0.217 44 N C -0.068 175.478 175.510 0.061 0.000 1.124 44 N CA 0.288 53.390 53.050 0.086 0.000 0.843 44 N CB 0.044 38.572 38.487 0.069 0.000 1.024 44 N HN 0.849 nan 8.380 nan 0.000 0.501 45 Q N -1.632 118.209 119.800 0.067 0.000 2.874 45 Q HA 0.317 4.657 4.340 -0.000 0.000 0.303 45 Q C -2.053 173.975 176.000 0.045 0.000 0.876 45 Q CA -0.927 54.902 55.803 0.044 0.000 0.765 45 Q CB 0.083 28.838 28.738 0.028 0.000 1.478 45 Q HN -0.037 nan 8.270 nan 0.000 0.434 46 N N 0.284 119.002 118.700 0.030 0.000 2.421 46 N HA 0.655 5.394 4.740 -0.000 0.000 0.285 46 N C -1.520 173.996 175.510 0.010 0.000 1.027 46 N CA -0.080 52.986 53.050 0.026 0.000 0.918 46 N CB 2.135 40.636 38.487 0.023 0.000 1.152 46 N HN 0.567 nan 8.380 nan 0.000 0.485 47 T N -0.012 114.542 114.554 -0.001 0.000 2.982 47 T HA 0.261 4.611 4.350 -0.000 0.000 0.321 47 T C 0.065 174.751 174.700 -0.024 0.000 1.229 47 T CA -0.643 61.448 62.100 -0.014 0.000 1.044 47 T CB 0.892 69.749 68.868 -0.020 0.000 1.184 47 T HN 0.401 nan 8.240 nan 0.000 0.477 48 K N 1.333 121.720 120.400 -0.022 0.000 2.314 48 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 48 K C 0.904 177.482 176.600 -0.037 0.000 1.045 48 K CA 0.613 56.886 56.287 -0.024 0.000 0.988 48 K CB 0.250 32.740 32.500 -0.016 0.000 0.783 48 K HN 0.768 nan 8.250 nan 0.000 0.484 49 T N -1.894 112.635 114.554 -0.041 0.000 2.924 49 T HA 0.751 5.101 4.350 -0.000 0.000 0.291 49 T C -1.049 173.616 174.700 -0.058 0.000 1.045 49 T CA -1.059 61.010 62.100 -0.053 0.000 1.015 49 T CB 2.340 71.180 68.868 -0.047 0.000 1.103 49 T HN 0.020 nan 8.240 nan 0.000 0.496 50 A N 1.595 124.374 122.820 -0.067 0.000 2.465 50 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 50 A C -0.827 176.714 177.584 -0.072 0.000 1.041 50 A CA -0.938 51.058 52.037 -0.069 0.000 0.718 50 A CB 1.512 20.476 19.000 -0.060 0.000 1.266 50 A HN 1.017 nan 8.150 nan 0.000 0.403 51 K N 2.609 122.956 120.400 -0.088 0.000 2.324 51 K HA 0.729 5.049 4.320 -0.000 0.000 0.253 51 K C -1.568 174.942 176.600 -0.149 0.000 0.932 51 K CA -0.566 55.667 56.287 -0.091 0.000 0.799 51 K CB 1.558 34.014 32.500 -0.074 0.000 1.154 51 K HN 0.735 nan 8.250 nan 0.000 0.425 52 I N 3.496 123.952 120.570 -0.189 0.000 2.362 52 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 52 I C -1.068 174.856 176.117 -0.322 0.000 0.994 52 I CA -0.367 60.739 61.300 -0.324 0.000 1.158 52 I CB 1.036 38.724 38.000 -0.520 0.000 1.315 52 I HN 0.687 nan 8.210 nan 0.000 0.451 53 E N 8.310 128.333 120.200 -0.295 0.000 2.165 53 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 53 E C -1.110 175.290 176.600 -0.333 0.000 0.889 53 E CA -0.637 55.612 56.400 -0.250 0.000 0.756 53 E CB 2.656 32.255 29.700 -0.167 0.000 1.131 53 E HN 0.532 nan 8.360 nan 0.000 0.411 54 I N 2.851 123.174 120.570 -0.412 0.000 2.433 54 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 54 I C -0.165 175.650 176.117 -0.503 0.000 1.001 54 I CA -0.639 60.274 61.300 -0.644 0.000 1.119 54 I CB 1.399 38.663 38.000 -1.227 0.000 1.289 54 I HN 0.250 nan 8.210 nan 0.000 0.438 55 K N 4.177 124.345 120.400 -0.387 0.000 2.508 55 K HA 0.853 5.173 4.320 -0.000 0.000 0.260 55 K C -1.355 175.199 176.600 -0.076 0.000 0.949 55 K CA -0.816 55.396 56.287 -0.125 0.000 0.834 55 K CB 2.947 35.406 32.500 -0.068 0.000 1.365 55 K HN 0.657 nan 8.250 nan 0.000 0.437 56 A N 0.735 123.614 122.820 0.099 0.000 2.386 56 A HA 0.658 4.978 4.320 -0.000 0.000 0.311 56 A C -1.155 176.457 177.584 0.046 0.000 1.068 56 A CA -0.604 51.489 52.037 0.092 0.000 0.743 56 A CB 1.841 20.971 19.000 0.215 0.000 1.258 56 A HN 0.432 nan 8.150 nan 0.000 0.429 57 S N 1.283 116.990 115.700 0.011 0.000 2.561 57 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 57 S C -1.052 173.545 174.600 -0.005 0.000 1.110 57 S CA -0.557 57.644 58.200 0.000 0.000 1.034 57 S CB 0.251 63.443 63.200 -0.013 0.000 1.010 57 S HN 1.404 nan 8.310 nan 0.000 0.482 58 L N 1.625 122.846 121.223 -0.004 0.000 2.505 58 L HA 0.667 5.007 4.340 -0.000 0.000 0.266 58 L C -0.982 175.884 176.870 -0.007 0.000 0.954 58 L CA -0.868 53.968 54.840 -0.008 0.000 0.852 58 L CB 1.768 43.821 42.059 -0.010 0.000 1.282 58 L HN 0.506 nan 8.230 nan 0.000 0.403 59 D N 3.089 123.485 120.400 -0.007 0.000 2.704 59 D HA -0.196 4.444 4.640 -0.000 0.000 0.232 59 D C 1.246 177.543 176.300 -0.005 0.000 1.183 59 D CA 1.908 55.905 54.000 -0.006 0.000 0.647 59 D CB -0.849 39.948 40.800 -0.006 0.000 1.013 59 D HN 1.446 nan 8.370 nan 0.000 0.415 60 G N -1.332 107.464 108.800 -0.006 0.000 2.148 60 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 60 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 60 G C -0.002 174.895 174.900 -0.004 0.000 0.981 60 G CA 0.474 45.571 45.100 -0.005 0.000 0.670 60 G HN 0.587 nan 8.290 nan 0.000 0.528 61 L N -0.118 121.103 121.223 -0.003 0.000 2.401 61 L HA 0.870 5.209 4.340 -0.000 0.000 0.266 61 L C -0.424 176.448 176.870 0.004 0.000 0.991 61 L CA -1.065 53.775 54.840 0.000 0.000 0.818 61 L CB 2.001 44.060 42.059 -0.000 0.000 1.321 61 L HN 0.242 nan 8.230 nan 0.000 0.413 62 E N 4.670 124.875 120.200 0.008 0.000 2.199 62 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 62 E C -1.409 175.209 176.600 0.031 0.000 0.899 62 E CA -0.759 55.651 56.400 0.016 0.000 0.772 62 E CB 1.669 31.374 29.700 0.008 0.000 1.155 62 E HN 0.649 nan 8.360 nan 0.000 0.408 63 I N 0.621 121.225 120.570 0.057 0.000 2.828 63 I HA 0.718 4.888 4.170 -0.000 0.000 0.302 63 I C -1.549 174.662 176.117 0.158 0.000 1.101 63 I CA -0.841 60.508 61.300 0.081 0.000 1.031 63 I CB 2.186 40.221 38.000 0.058 0.000 1.231 63 I HN 0.602 nan 8.210 nan 0.000 0.427 64 D N 2.661 123.159 120.400 0.164 0.000 2.596 64 D HA 0.568 5.208 4.640 -0.000 0.000 0.262 64 D C -1.478 174.952 176.300 0.216 0.000 1.210 64 D CA -0.757 53.404 54.000 0.269 0.000 0.873 64 D CB 2.287 43.190 40.800 0.171 0.000 1.408 64 D HN 0.366 nan 8.370 nan 0.000 0.441 65 V N 1.403 121.501 119.914 0.307 0.000 2.313 65 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 65 V C -2.010 174.187 176.094 0.172 0.000 1.017 65 V CA -1.132 61.275 62.300 0.178 0.000 0.823 65 V CB 0.701 32.604 31.823 0.134 0.000 1.010 65 V HN 0.588 nan 8.190 nan 0.000 0.443 66 P HA 0.374 nan 4.420 nan 0.000 0.276 66 P C 0.790 178.142 177.300 0.088 0.000 1.244 66 P CA 0.601 63.756 63.100 0.092 0.000 0.801 66 P CB 1.614 33.352 31.700 0.062 0.000 1.006 67 G N 1.117 109.970 108.800 0.089 0.000 2.195 67 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 67 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 67 G C 0.268 175.233 174.900 0.107 0.000 0.984 67 G CA 0.265 45.414 45.100 0.082 0.000 0.633 67 G HN 0.782 nan 8.290 nan 0.000 0.525 68 I N -1.551 119.108 120.570 0.149 0.000 2.797 68 I HA 0.712 4.882 4.170 -0.000 0.000 0.310 68 I C -0.112 176.145 176.117 0.234 0.000 0.990 68 I CA -1.020 60.397 61.300 0.193 0.000 1.228 68 I CB 1.155 39.312 38.000 0.262 0.000 1.406 68 I HN -0.071 nan 8.210 nan 0.000 0.534 69 D N 2.977 123.551 120.400 0.289 0.000 2.358 69 D HA 0.081 4.721 4.640 -0.000 0.000 0.258 69 D C 0.836 177.397 176.300 0.435 0.000 1.223 69 D CA 0.020 54.238 54.000 0.363 0.000 0.886 69 D CB 1.010 42.078 40.800 0.447 0.000 1.120 69 D HN 0.751 nan 8.370 nan 0.000 0.482 70 T N 0.273 114.993 114.554 0.278 0.000 3.092 70 T HA 0.109 4.459 4.350 -0.000 0.000 0.258 70 T C 0.661 175.428 174.700 0.112 0.000 1.031 70 T CA -0.626 61.570 62.100 0.159 0.000 0.925 70 T CB -0.579 68.328 68.868 0.066 0.000 1.036 70 T HN 0.393 nan 8.240 nan 0.000 0.544 71 N N 0.966 119.769 118.700 0.173 0.000 2.482 71 N HA 0.442 5.182 4.740 -0.000 0.000 0.242 71 N C 1.498 177.068 175.510 0.099 0.000 1.100 71 N CA -0.131 52.916 53.050 -0.005 0.000 0.946 71 N CB 0.496 38.818 38.487 -0.274 0.000 1.227 71 N HN 0.302 nan 8.380 nan 0.000 0.508 72 A N 2.670 125.553 122.820 0.105 0.000 2.024 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 72 A C 2.021 179.723 177.584 0.198 0.000 1.164 72 A CA 0.870 53.047 52.037 0.233 0.000 0.643 72 A CB -0.561 18.469 19.000 0.050 0.000 0.806 72 A HN 0.840 nan 8.150 nan 0.000 0.451 73 c N -0.716 117.870 118.600 -0.023 0.000 2.443 73 c HA -0.033 4.537 4.570 -0.000 0.000 0.290 73 c C 1.973 176.029 174.090 -0.056 0.000 1.476 73 c CA 0.613 56.902 56.329 -0.066 0.000 1.772 73 c CB -1.780 40.650 42.510 -0.132 0.000 1.714 73 c HN 0.628 nan 8.230 nan 0.000 0.562 74 H N -1.572 117.446 119.070 -0.086 0.000 2.553 74 H HA 0.149 4.705 4.556 0.000 0.000 0.265 74 H C 1.335 176.286 175.328 -0.627 0.000 0.964 74 H CA 0.778 56.595 56.048 -0.385 0.000 1.156 74 H CB -0.007 29.407 29.762 -0.580 0.000 1.411 74 H HN 0.533 nan 8.280 nan 0.000 0.558 75 F N -0.526 119.536 119.950 0.187 0.000 2.752 75 F HA 0.149 4.676 4.527 -0.000 0.000 0.310 75 F C 0.861 176.739 175.800 0.131 0.000 1.097 75 F CA -0.226 57.871 58.000 0.163 0.000 1.238 75 F CB 0.951 40.070 39.000 0.198 0.000 1.061 75 F HN -0.139 nan 8.300 nan 0.000 0.591 76 V N -2.824 117.228 119.914 0.230 0.000 3.078 76 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 76 V C -0.539 175.614 176.094 0.099 0.000 1.138 76 V CA -1.407 60.998 62.300 0.176 0.000 1.007 76 V CB 1.945 33.863 31.823 0.159 0.000 1.045 76 V HN -0.206 nan 8.190 nan 0.000 0.432 77 K N 1.876 122.352 120.400 0.127 0.000 2.336 77 K HA 0.367 4.687 4.320 -0.000 0.000 0.290 77 K C -0.616 176.010 176.600 0.043 0.000 1.067 77 K CA 0.113 56.460 56.287 0.099 0.000 0.962 77 K CB 0.241 32.827 32.500 0.143 0.000 1.008 77 K HN 0.889 nan 8.250 nan 0.000 0.467 78 c N 4.322 122.924 118.600 0.004 0.000 2.358 78 c HA 0.499 5.069 4.570 -0.000 0.000 0.354 78 c C -1.510 172.581 174.090 0.001 0.000 1.183 78 c CA -1.283 55.028 56.329 -0.030 0.000 2.150 78 c CB 0.959 43.440 42.510 -0.049 0.000 2.361 78 c HN 0.696 nan 8.230 nan 0.000 0.535 79 P HA 0.283 nan 4.420 nan 0.000 0.274 79 P C -1.244 176.041 177.300 -0.024 0.000 1.237 79 P CA -0.047 63.041 63.100 -0.020 0.000 0.793 79 P CB 0.521 32.218 31.700 -0.005 0.000 0.977 80 L N 0.916 122.090 121.223 -0.082 0.000 2.371 80 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 80 L C 0.207 177.111 176.870 0.058 0.000 1.124 80 L CA -0.976 53.790 54.840 -0.123 0.000 0.816 80 L CB 1.047 42.929 42.059 -0.294 0.000 1.129 80 L HN 0.103 nan 8.230 nan 0.000 0.448 81 V N 3.098 123.137 119.914 0.208 0.000 2.370 81 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 81 V C 0.409 176.593 176.094 0.149 0.000 1.029 81 V CA -0.875 61.513 62.300 0.147 0.000 0.870 81 V CB 1.296 33.192 31.823 0.122 0.000 0.984 81 V HN 0.674 nan 8.190 nan 0.000 0.451 82 K N 3.198 123.652 120.400 0.091 0.000 2.561 82 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 82 K C 1.385 178.021 176.600 0.060 0.000 0.975 82 K CA 1.346 57.679 56.287 0.078 0.000 1.024 82 K CB 0.052 32.582 32.500 0.049 0.000 0.883 82 K HN 1.077 nan 8.250 nan 0.000 0.496 83 G N 2.021 110.854 108.800 0.055 0.000 2.435 83 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.245 83 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.245 83 G C 0.196 175.085 174.900 -0.017 0.000 1.073 83 G CA 0.614 45.725 45.100 0.019 0.000 0.638 83 G HN 0.700 nan 8.290 nan 0.000 0.521 84 Q N 0.993 120.780 119.800 -0.022 0.000 2.392 84 Q HA 0.451 4.791 4.340 -0.000 0.000 0.262 84 Q C 0.440 176.251 176.000 -0.315 0.000 1.003 84 Q CA 0.069 55.767 55.803 -0.176 0.000 0.888 84 Q CB 0.352 28.971 28.738 -0.199 0.000 1.260 84 Q HN 0.581 nan 8.270 nan 0.000 0.435 85 Q N 2.329 121.848 119.800 -0.468 0.000 2.243 85 Q HA 0.283 4.622 4.340 -0.000 0.000 0.252 85 Q C -1.707 173.817 176.000 -0.793 0.000 0.909 85 Q CA -0.355 55.168 55.803 -0.467 0.000 0.922 85 Q CB 0.683 29.257 28.738 -0.272 0.000 1.215 85 Q HN 0.592 nan 8.270 nan 0.000 0.427 86 Y N 1.230 121.195 120.300 -0.559 0.000 2.536 86 Y HA 0.351 4.901 4.550 -0.000 0.000 0.347 86 Y C -0.890 174.801 175.900 -0.348 0.000 1.000 86 Y CA -1.080 56.712 58.100 -0.514 0.000 1.051 86 Y CB 2.108 40.138 38.460 -0.718 0.000 1.259 86 Y HN 0.673 nan 8.280 nan 0.000 0.468 87 D N 2.134 122.569 120.400 0.057 0.000 2.505 87 D HA 0.371 5.011 4.640 -0.000 0.000 0.250 87 D C -1.558 174.860 176.300 0.197 0.000 1.164 87 D CA -0.246 53.824 54.000 0.116 0.000 0.870 87 D CB 0.908 41.744 40.800 0.060 0.000 1.160 87 D HN 0.556 nan 8.370 nan 0.000 0.549 88 I N 3.206 123.925 120.570 0.248 0.000 2.362 88 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 88 I C -0.937 175.263 176.117 0.138 0.000 0.994 88 I CA -0.717 60.716 61.300 0.222 0.000 1.158 88 I CB 0.634 38.772 38.000 0.230 0.000 1.315 88 I HN 0.198 nan 8.210 nan 0.000 0.451 89 K N 7.351 127.836 120.400 0.142 0.000 2.265 89 K HA 0.367 4.687 4.320 -0.000 0.000 0.267 89 K C -1.629 175.015 176.600 0.073 0.000 0.994 89 K CA -0.488 55.858 56.287 0.099 0.000 0.860 89 K CB 1.693 34.254 32.500 0.102 0.000 1.099 89 K HN 0.473 nan 8.250 nan 0.000 0.448 90 Y N 0.781 120.995 120.300 -0.144 0.000 2.477 90 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 90 Y C -0.910 174.940 175.900 -0.083 0.000 0.981 90 Y CA -0.626 57.322 58.100 -0.252 0.000 1.033 90 Y CB 2.080 40.325 38.460 -0.358 0.000 1.245 90 Y HN 0.437 nan 8.280 nan 0.000 0.455 91 T N 5.483 119.793 114.554 -0.407 0.000 2.756 91 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 91 T C -1.536 173.098 174.700 -0.111 0.000 0.985 91 T CA -0.213 61.794 62.100 -0.156 0.000 0.955 91 T CB 0.157 68.959 68.868 -0.110 0.000 0.930 91 T HN 0.531 nan 8.240 nan 0.000 0.451 92 W N 4.648 125.958 121.300 0.016 0.000 2.314 92 W HA 0.411 5.071 4.660 0.000 0.000 0.310 92 W C -0.627 175.962 176.519 0.118 0.000 1.075 92 W CA -1.400 56.023 57.345 0.131 0.000 1.253 92 W CB 0.474 30.125 29.460 0.319 0.000 1.238 92 W HN 0.446 nan 8.180 nan 0.000 0.440 93 N N 5.692 124.345 118.700 -0.078 0.000 2.500 93 N HA 0.142 4.882 4.740 -0.000 0.000 0.236 93 N C -1.012 174.244 175.510 -0.422 0.000 1.022 93 N CA -0.234 52.705 53.050 -0.184 0.000 0.935 93 N CB 1.451 39.888 38.487 -0.083 0.000 1.147 93 N HN 0.085 nan 8.380 nan 0.000 0.512 94 V N 5.004 124.613 119.914 -0.508 0.000 2.455 94 V HA 0.187 4.307 4.120 -0.000 0.000 0.273 94 V C -1.564 174.362 176.094 -0.281 0.000 1.045 94 V CA -1.324 60.639 62.300 -0.561 0.000 0.976 94 V CB 0.899 32.359 31.823 -0.604 0.000 0.993 94 V HN 0.452 nan 8.190 nan 0.000 0.475 95 P HA 0.144 nan 4.420 nan 0.000 0.270 95 P C 0.023 177.261 177.300 -0.103 0.000 1.223 95 P CA -0.430 62.593 63.100 -0.128 0.000 0.785 95 P CB 1.126 32.765 31.700 -0.101 0.000 0.923 96 K N 1.214 121.574 120.400 -0.067 0.000 2.280 96 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 96 K C 1.696 178.268 176.600 -0.046 0.000 1.047 96 K CA 0.901 57.159 56.287 -0.048 0.000 0.942 96 K CB -0.893 31.588 32.500 -0.031 0.000 0.739 96 K HN 0.323 nan 8.250 nan 0.000 0.457 97 I N 0.522 121.063 120.570 -0.049 0.000 3.001 97 I HA -0.007 4.163 4.170 -0.000 0.000 0.268 97 I C 0.083 176.172 176.117 -0.047 0.000 1.267 97 I CA -0.017 61.259 61.300 -0.040 0.000 1.472 97 I CB -0.522 37.458 38.000 -0.034 0.000 1.089 97 I HN 0.053 nan 8.210 nan 0.000 0.468 98 A N 3.163 125.942 122.820 -0.068 0.000 2.546 98 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 98 A C -2.125 175.425 177.584 -0.056 0.000 1.063 98 A CA -0.810 51.182 52.037 -0.075 0.000 0.757 98 A CB -1.020 17.906 19.000 -0.122 0.000 0.991 98 A HN 0.244 nan 8.150 nan 0.000 0.503 99 P HA 0.146 nan 4.420 nan 0.000 0.272 99 P C -0.647 176.631 177.300 -0.037 0.000 1.223 99 P CA -0.045 63.036 63.100 -0.032 0.000 0.784 99 P CB 0.632 32.318 31.700 -0.023 0.000 0.923 100 K N 0.760 121.143 120.400 -0.028 0.000 2.144 100 K HA 0.533 4.853 4.320 -0.000 0.000 0.270 100 K C 0.159 176.745 176.600 -0.023 0.000 1.005 100 K CA -0.323 55.947 56.287 -0.029 0.000 0.932 100 K CB 0.911 33.400 32.500 -0.018 0.000 1.021 100 K HN 0.431 nan 8.250 nan 0.000 0.462 101 S N 0.799 116.484 115.700 -0.026 0.000 2.537 101 S HA 0.151 4.621 4.470 -0.000 0.000 0.271 101 S C -0.523 174.067 174.600 -0.017 0.000 1.148 101 S CA -0.658 57.531 58.200 -0.018 0.000 0.868 101 S CB 1.302 64.492 63.200 -0.018 0.000 1.115 101 S HN 0.588 nan 8.310 nan 0.000 0.461 102 E N 1.784 121.980 120.200 -0.007 0.000 2.474 102 E HA 0.247 4.597 4.350 -0.000 0.000 0.195 102 E C -0.539 176.065 176.600 0.007 0.000 1.039 102 E CA 0.170 56.570 56.400 -0.000 0.000 0.881 102 E CB 0.121 29.825 29.700 0.005 0.000 0.970 102 E HN 0.501 nan 8.360 nan 0.000 0.486 103 N N 0.628 119.329 118.700 0.001 0.000 2.675 103 N HA 0.126 4.866 4.740 -0.000 0.000 0.254 103 N C -1.236 174.270 175.510 -0.007 0.000 1.224 103 N CA -0.058 52.994 53.050 0.004 0.000 0.777 103 N CB 2.416 40.906 38.487 0.005 0.000 1.256 103 N HN -0.122 nan 8.380 nan 0.000 0.531 104 V N 0.792 120.700 119.914 -0.010 0.000 2.656 104 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 104 V C -0.984 175.095 176.094 -0.025 0.000 1.051 104 V CA -0.477 61.812 62.300 -0.018 0.000 0.893 104 V CB 2.142 33.951 31.823 -0.024 0.000 0.999 104 V HN 0.089 nan 8.190 nan 0.000 0.426 105 V N 6.590 126.486 119.914 -0.030 0.000 2.398 105 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 105 V C -0.138 175.932 176.094 -0.040 0.000 1.026 105 V CA -0.456 61.817 62.300 -0.045 0.000 0.868 105 V CB 1.558 33.351 31.823 -0.050 0.000 0.982 105 V HN 0.755 nan 8.190 nan 0.000 0.443 106 V N 4.329 124.215 119.914 -0.048 0.000 2.384 106 V HA 0.562 4.682 4.120 -0.000 0.000 0.287 106 V C 0.318 176.357 176.094 -0.093 0.000 1.020 106 V CA -0.406 61.854 62.300 -0.067 0.000 0.850 106 V CB 1.939 33.732 31.823 -0.050 0.000 0.987 106 V HN 1.010 nan 8.190 nan 0.000 0.436 107 T N 2.135 116.609 114.554 -0.133 0.000 2.797 107 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 107 T C -0.743 173.836 174.700 -0.202 0.000 0.991 107 T CA -0.663 61.354 62.100 -0.139 0.000 0.979 107 T CB 1.555 70.352 68.868 -0.117 0.000 0.943 107 T HN 0.288 nan 8.240 nan 0.000 0.444 108 V N 3.771 123.572 119.914 -0.189 0.000 2.417 108 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 108 V C 0.061 176.020 176.094 -0.225 0.000 1.024 108 V CA -0.787 61.369 62.300 -0.241 0.000 0.861 108 V CB 1.434 33.129 31.823 -0.214 0.000 0.985 108 V HN 1.002 nan 8.190 nan 0.000 0.436 109 K N 4.365 124.614 120.400 -0.251 0.000 2.422 109 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 109 K C -1.954 174.487 176.600 -0.266 0.000 0.933 109 K CA -0.790 55.361 56.287 -0.228 0.000 0.798 109 K CB 1.997 34.390 32.500 -0.178 0.000 1.238 109 K HN 0.431 nan 8.250 nan 0.000 0.428 110 L N 5.060 126.115 121.223 -0.280 0.000 2.356 110 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 110 L C -0.800 175.943 176.870 -0.212 0.000 0.996 110 L CA -0.837 53.823 54.840 -0.300 0.000 0.822 110 L CB 1.320 43.093 42.059 -0.477 0.000 1.256 110 L HN 0.614 nan 8.230 nan 0.000 0.413 111 I N 2.049 122.523 120.570 -0.161 0.000 2.465 111 I HA 0.731 4.901 4.170 -0.000 0.000 0.291 111 I C 0.619 176.684 176.117 -0.087 0.000 1.014 111 I CA -0.076 61.157 61.300 -0.111 0.000 1.093 111 I CB 2.066 40.011 38.000 -0.091 0.000 1.267 111 I HN 0.616 nan 8.210 nan 0.000 0.431 112 G N 2.538 111.299 108.800 -0.065 0.000 3.013 112 G HA2 0.334 4.294 3.960 -0.000 0.000 0.278 112 G HA3 0.334 4.294 3.960 -0.000 0.000 0.278 112 G C 0.054 174.933 174.900 -0.036 0.000 1.353 112 G CA -0.357 44.714 45.100 -0.048 0.000 1.043 112 G HN 0.498 nan 8.290 nan 0.000 0.523 113 D N 0.085 120.468 120.400 -0.028 0.000 2.133 113 D HA -0.131 4.509 4.640 -0.000 0.000 0.192 113 D C 1.360 177.649 176.300 -0.018 0.000 1.001 113 D CA 1.512 55.499 54.000 -0.022 0.000 0.844 113 D CB -0.026 40.764 40.800 -0.016 0.000 0.944 113 D HN 0.411 nan 8.370 nan 0.000 0.447 114 N N -0.017 118.674 118.700 -0.015 0.000 2.327 114 N HA 0.429 5.169 4.740 -0.000 0.000 0.231 114 N C 0.477 175.977 175.510 -0.016 0.000 1.130 114 N CA 0.339 53.382 53.050 -0.012 0.000 0.845 114 N CB 1.322 39.805 38.487 -0.006 0.000 1.073 114 N HN 0.227 nan 8.380 nan 0.000 0.496 115 G N -1.065 107.720 108.800 -0.024 0.000 2.409 115 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.421 115 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.421 115 G C -0.943 173.932 174.900 -0.041 0.000 1.259 115 G CA -0.989 44.093 45.100 -0.030 0.000 1.011 115 G HN 0.005 nan 8.290 nan 0.000 0.497 116 V N 1.096 120.982 119.914 -0.047 0.000 2.557 116 V HA 0.133 4.253 4.120 -0.000 0.000 0.301 116 V C 1.715 177.772 176.094 -0.062 0.000 1.026 116 V CA 0.675 62.935 62.300 -0.066 0.000 1.137 116 V CB 1.063 32.846 31.823 -0.065 0.000 0.917 116 V HN 0.746 nan 8.190 nan 0.000 0.484 117 L N 4.745 125.910 121.223 -0.097 0.000 2.200 117 L HA 0.540 4.880 4.340 -0.000 0.000 0.200 117 L C 0.866 177.658 176.870 -0.130 0.000 1.072 117 L CA 1.725 56.511 54.840 -0.089 0.000 0.787 117 L CB -0.219 41.755 42.059 -0.141 0.000 0.957 117 L HN 0.862 nan 8.230 nan 0.000 0.459 118 A N -2.483 120.200 122.820 -0.227 0.000 2.604 118 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 118 A C -1.681 175.783 177.584 -0.200 0.000 1.067 118 A CA -0.446 51.458 52.037 -0.222 0.000 0.683 118 A CB 1.069 19.833 19.000 -0.393 0.000 1.281 118 A HN 0.026 nan 8.150 nan 0.000 0.407 119 c N 1.343 119.858 118.600 -0.141 0.000 2.716 119 c HA 0.845 5.415 4.570 -0.000 0.000 0.366 119 c C -0.331 173.701 174.090 -0.097 0.000 1.073 119 c CA 0.612 56.866 56.329 -0.126 0.000 1.260 119 c CB 0.113 42.563 42.510 -0.100 0.000 1.755 119 c HN 1.982 nan 8.230 nan 0.000 0.475 120 A N 6.093 128.851 122.820 -0.104 0.000 2.449 120 A HA 0.904 5.224 4.320 -0.000 0.000 0.302 120 A C -1.287 176.251 177.584 -0.077 0.000 1.048 120 A CA -0.469 51.523 52.037 -0.076 0.000 0.708 120 A CB 1.026 19.988 19.000 -0.063 0.000 1.274 120 A HN 0.821 nan 8.150 nan 0.000 0.410 121 I N 1.661 122.193 120.570 -0.063 0.000 2.418 121 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 121 I C 0.378 176.459 176.117 -0.060 0.000 1.008 121 I CA -0.556 60.705 61.300 -0.066 0.000 1.104 121 I CB 2.064 40.022 38.000 -0.070 0.000 1.264 121 I HN 0.714 nan 8.210 nan 0.000 0.438 122 A N 3.521 126.311 122.820 -0.049 0.000 2.280 122 A HA 0.466 4.786 4.320 -0.000 0.000 0.320 122 A C 0.821 178.345 177.584 -0.099 0.000 1.366 122 A CA -0.413 51.602 52.037 -0.037 0.000 0.938 122 A CB 0.122 19.148 19.000 0.044 0.000 1.157 122 A HN 0.837 nan 8.150 nan 0.000 0.536 123 T N -1.152 113.257 114.554 -0.241 0.000 3.107 123 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 123 T C 0.368 174.847 174.700 -0.368 0.000 1.096 123 T CA 0.646 62.556 62.100 -0.316 0.000 1.012 123 T CB -0.331 68.310 68.868 -0.378 0.000 0.977 123 T HN 0.631 nan 8.240 nan 0.000 0.527 124 H N 0.901 119.985 119.070 0.023 0.000 2.472 124 H HA 0.475 5.031 4.556 -0.000 0.000 0.287 124 H C 1.100 176.446 175.328 0.029 0.000 1.112 124 H CA -0.667 55.397 56.048 0.026 0.000 1.021 124 H CB -0.044 29.739 29.762 0.035 0.000 1.635 124 H HN 0.487 nan 8.280 nan 0.000 0.559 125 G N 0.554 109.397 108.800 0.073 0.000 2.537 125 G HA2 0.453 4.413 3.960 -0.000 0.000 0.273 125 G HA3 0.453 4.413 3.960 -0.000 0.000 0.273 125 G C -0.295 174.614 174.900 0.015 0.000 1.189 125 G CA -0.421 44.703 45.100 0.040 0.000 0.881 125 G HN 0.148 nan 8.290 nan 0.000 0.535 126 K N -0.001 120.387 120.400 -0.020 0.000 2.543 126 K HA 0.341 4.661 4.320 -0.000 0.000 0.255 126 K C -1.288 175.258 176.600 -0.090 0.000 0.934 126 K CA -0.574 55.690 56.287 -0.038 0.000 0.810 126 K CB 2.569 35.056 32.500 -0.022 0.000 1.315 126 K HN 0.340 nan 8.250 nan 0.000 0.433 127 I N 3.684 124.204 120.570 -0.084 0.000 2.362 127 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 127 I C -0.090 175.978 176.117 -0.081 0.000 0.994 127 I CA -0.538 60.697 61.300 -0.109 0.000 1.158 127 I CB 1.155 39.098 38.000 -0.096 0.000 1.315 127 I HN 0.428 nan 8.210 nan 0.000 0.451 128 R N 3.564 124.007 120.500 -0.095 0.000 2.906 128 R HA 0.467 4.807 4.340 -0.000 0.000 0.258 128 R C -1.247 175.076 176.300 0.039 0.000 1.156 128 R CA -1.129 54.954 56.100 -0.027 0.000 0.996 128 R CB 1.104 31.394 30.300 -0.017 0.000 1.259 128 R HN 0.381 nan 8.270 nan 0.000 0.462 129 D N 0.000 120.456 120.400 0.094 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 129 D CA 0.000 54.072 54.000 0.120 0.000 0.868 129 D CB 0.000 40.838 40.800 0.063 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683