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 2uyn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVXAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.617 176.600 0.028 0.000 0.988 2 K CA 0.000 56.303 56.287 0.028 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 K N 4.251 124.672 120.400 0.036 0.000 2.397 3 K HA 0.509 4.827 4.320 -0.004 0.000 0.253 3 K C -0.817 175.806 176.600 0.039 0.000 0.932 3 K CA -0.675 55.631 56.287 0.032 0.000 0.795 3 K CB 1.059 33.578 32.500 0.032 0.000 1.159 3 K HN 0.578 nan 8.250 nan 0.000 0.424 4 I N 4.626 125.216 120.570 0.033 0.000 2.556 4 I HA 0.262 4.429 4.170 -0.004 0.000 0.284 4 I C 0.448 176.588 176.117 0.039 0.000 1.114 4 I CA -0.203 61.120 61.300 0.037 0.000 1.418 4 I CB 0.681 38.697 38.000 0.028 0.000 1.394 4 I HN 0.568 nan 8.210 nan 0.000 0.552 5 I N 6.405 127.005 120.570 0.050 0.000 2.331 5 I HA 0.272 4.439 4.170 -0.004 0.000 0.292 5 I C 0.037 176.180 176.117 0.043 0.000 0.998 5 I CA -0.092 61.235 61.300 0.046 0.000 1.267 5 I CB 1.062 39.094 38.000 0.054 0.000 1.386 5 I HN 0.593 nan 8.210 nan 0.000 0.476 6 E N 4.447 124.666 120.200 0.032 0.000 2.263 6 E HA 0.521 4.868 4.350 -0.004 0.000 0.268 6 E C -1.279 175.335 176.600 0.023 0.000 0.884 6 E CA -0.514 55.902 56.400 0.027 0.000 0.766 6 E CB 1.926 31.636 29.700 0.017 0.000 1.196 6 E HN 0.532 nan 8.360 nan 0.000 0.416 7 T N 2.737 117.306 114.554 0.025 0.000 2.952 7 T HA 0.135 4.483 4.350 -0.004 0.000 0.305 7 T C 0.113 174.825 174.700 0.020 0.000 1.064 7 T CA -0.531 61.582 62.100 0.021 0.000 1.008 7 T CB 1.540 70.421 68.868 0.022 0.000 1.078 7 T HN 0.434 nan 8.240 nan 0.000 0.459 8 Q N 2.683 122.492 119.800 0.016 0.000 2.488 8 Q HA 0.097 4.435 4.340 -0.004 0.000 0.211 8 Q C 1.587 177.597 176.000 0.018 0.000 0.967 8 Q CA 0.641 56.453 55.803 0.015 0.000 0.926 8 Q CB 0.046 28.790 28.738 0.011 0.000 0.992 8 Q HN 0.623 nan 8.270 nan 0.000 0.506 9 R N 0.063 120.574 120.500 0.019 0.000 2.313 9 R HA 0.231 4.569 4.340 -0.004 0.000 0.199 9 R C 0.387 176.702 176.300 0.025 0.000 0.958 9 R CA 0.351 56.463 56.100 0.021 0.000 1.047 9 R CB 0.434 30.745 30.300 0.018 0.000 0.955 9 R HN 0.021 nan 8.270 nan 0.000 0.481 10 A N 1.480 124.318 122.820 0.029 0.000 2.413 10 A HA 0.571 4.888 4.320 -0.004 0.000 0.307 10 A C -2.581 175.028 177.584 0.041 0.000 1.087 10 A CA -2.106 49.953 52.037 0.037 0.000 0.750 10 A CB 1.061 20.087 19.000 0.044 0.000 1.296 10 A HN -0.160 nan 8.150 nan 0.000 0.423 11 P HA 0.212 nan 4.420 nan 0.000 0.268 11 P C 0.487 177.821 177.300 0.056 0.000 1.205 11 P CA 0.410 63.539 63.100 0.049 0.000 0.771 11 P CB 0.416 32.150 31.700 0.057 0.000 0.858 12 G N 1.830 110.650 108.800 0.033 0.000 2.544 12 G HA2 0.357 4.315 3.960 -0.004 0.000 0.242 12 G HA3 0.357 4.315 3.960 -0.004 0.000 0.242 12 G C -0.032 174.868 174.900 -0.000 0.000 1.247 12 G CA -0.189 44.917 45.100 0.010 0.000 0.840 12 G HN 0.658 nan 8.290 nan 0.000 0.578 13 A N 1.831 124.599 122.820 -0.086 0.000 2.548 13 A HA 0.310 4.627 4.320 -0.004 0.000 0.247 13 A C 1.081 178.513 177.584 -0.254 0.000 1.067 13 A CA -0.133 51.709 52.037 -0.326 0.000 0.757 13 A CB -0.098 18.464 19.000 -0.730 0.000 0.996 13 A HN 1.158 nan 8.150 nan 0.000 0.504 14 I N 1.018 121.512 120.570 -0.127 0.000 3.478 14 I HA 0.587 4.755 4.170 -0.004 0.000 0.347 14 I C 0.257 176.354 176.117 -0.033 0.000 1.443 14 I CA 0.417 61.688 61.300 -0.048 0.000 1.097 14 I CB -1.087 36.935 38.000 0.037 0.000 1.598 14 I HN 0.641 nan 8.210 nan 0.000 0.474 15 G N 2.875 111.533 108.800 -0.236 0.000 2.349 15 G HA2 0.353 4.310 3.960 -0.004 0.000 0.294 15 G HA3 0.353 4.310 3.960 -0.004 0.000 0.294 15 G C -3.255 171.466 174.900 -0.299 0.000 1.380 15 G CA -0.530 44.503 45.100 -0.112 0.000 0.811 15 G HN 0.040 nan 8.290 nan 0.000 0.519 16 P HA 0.319 nan 4.420 nan 0.000 0.237 16 P C -1.397 175.939 177.300 0.060 0.000 1.788 16 P CA 0.139 63.214 63.100 -0.041 0.000 1.061 16 P CB -0.990 30.719 31.700 0.015 0.000 1.967 17 Y N -0.279 120.022 120.300 0.002 0.000 2.609 17 Y HA 0.618 5.165 4.550 -0.004 0.000 0.336 17 Y C -0.719 175.188 175.900 0.010 0.000 1.129 17 Y CA -1.939 56.164 58.100 0.006 0.000 1.040 17 Y CB 0.726 39.191 38.460 0.009 0.000 1.310 17 Y HN -0.013 nan 8.280 nan 0.000 0.460 18 V N -0.113 119.917 119.914 0.194 0.000 2.834 18 V HA 0.449 4.567 4.120 -0.004 0.000 0.313 18 V C 0.712 176.954 176.094 0.246 0.000 1.060 18 V CA -0.707 61.673 62.300 0.134 0.000 0.989 18 V CB 1.748 33.617 31.823 0.077 0.000 1.041 18 V HN 1.044 nan 8.190 nan 0.000 0.459 19 Q N 2.009 121.914 119.800 0.175 0.000 2.119 19 Q HA 0.245 4.583 4.340 -0.004 0.000 0.201 19 Q C 0.949 177.032 176.000 0.138 0.000 0.972 19 Q CA 1.580 57.487 55.803 0.174 0.000 0.847 19 Q CB 0.053 28.861 28.738 0.116 0.000 0.903 19 Q HN 1.056 nan 8.270 nan 0.000 0.433 20 G N -1.115 107.756 108.800 0.118 0.000 2.698 20 G HA2 0.516 4.474 3.960 -0.004 0.000 0.293 20 G HA3 0.516 4.474 3.960 -0.004 0.000 0.293 20 G C -1.816 173.150 174.900 0.111 0.000 1.437 20 G CA -0.544 44.626 45.100 0.118 0.000 0.852 20 G HN -0.058 nan 8.290 nan 0.000 0.499 21 V N 0.732 120.729 119.914 0.138 0.000 2.709 21 V HA 0.554 4.671 4.120 -0.004 0.000 0.308 21 V C -1.372 174.810 176.094 0.147 0.000 1.062 21 V CA -0.727 61.644 62.300 0.120 0.000 0.901 21 V CB 2.106 33.985 31.823 0.093 0.000 1.003 21 V HN 0.787 nan 8.190 nan 0.000 0.425 22 D N 3.562 124.025 120.400 0.104 0.000 2.381 22 D HA 0.422 5.060 4.640 -0.004 0.000 0.235 22 D C 0.361 176.716 176.300 0.091 0.000 1.068 22 D CA -0.294 53.763 54.000 0.095 0.000 0.832 22 D CB 1.733 42.571 40.800 0.062 0.000 1.101 22 D HN 0.428 nan 8.370 nan 0.000 0.515 23 L N 2.965 124.257 121.223 0.115 0.000 2.592 23 L HA 0.327 4.665 4.340 -0.004 0.000 0.227 23 L C 1.762 178.674 176.870 0.069 0.000 1.127 23 L CA 0.251 55.150 54.840 0.099 0.000 0.884 23 L CB -0.169 41.976 42.059 0.143 0.000 1.065 23 L HN 0.736 nan 8.230 nan 0.000 0.457 24 G N 0.627 109.462 108.800 0.058 0.000 5.005 24 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.251 24 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.251 24 G C 1.152 176.073 174.900 0.036 0.000 1.536 24 G CA 0.450 45.575 45.100 0.040 0.000 1.060 24 G HN 0.343 nan 8.290 nan 0.000 0.683 25 S N 0.262 115.986 115.700 0.040 0.000 2.402 25 S HA 0.417 4.884 4.470 -0.004 0.000 0.229 25 S C 1.028 175.641 174.600 0.022 0.000 1.021 25 S CA 1.929 60.147 58.200 0.031 0.000 0.974 25 S CB 0.156 63.378 63.200 0.037 0.000 0.800 25 S HN 1.273 nan 8.310 nan 0.000 0.484 26 M N 0.775 120.400 119.600 0.041 0.000 2.470 26 M HA 0.573 5.050 4.480 -0.004 0.000 0.285 26 M C -2.373 173.949 176.300 0.038 0.000 1.213 26 M CA -0.625 54.676 55.300 0.001 0.000 0.901 26 M CB 2.334 34.940 32.600 0.010 0.000 1.718 26 M HN -0.061 nan 8.290 nan 0.000 0.469 27 V N 4.112 123.997 119.914 -0.048 0.000 2.540 27 V HA 0.579 4.697 4.120 -0.004 0.000 0.302 27 V C -1.268 174.772 176.094 -0.091 0.000 1.035 27 V CA -0.415 61.901 62.300 0.026 0.000 0.873 27 V CB 1.927 33.760 31.823 0.016 0.000 0.992 27 V HN 0.715 nan 8.190 nan 0.000 0.428 28 F N 2.379 122.350 119.950 0.034 0.000 2.469 28 F HA 0.641 5.165 4.527 -0.004 0.000 0.332 28 F C 0.730 176.554 175.800 0.041 0.000 1.103 28 F CA -0.479 57.544 58.000 0.038 0.000 0.979 28 F CB 2.170 41.193 39.000 0.037 0.000 1.137 28 F HN 0.534 nan 8.300 nan 0.000 0.463 29 T N -0.749 113.922 114.554 0.195 0.000 2.925 29 T HA 0.556 4.904 4.350 -0.004 0.000 0.285 29 T C 0.137 174.920 174.700 0.138 0.000 1.021 29 T CA -0.817 61.367 62.100 0.140 0.000 1.042 29 T CB 1.342 70.261 68.868 0.085 0.000 1.037 29 T HN 0.445 nan 8.240 nan 0.000 0.481 30 S N 0.607 116.365 115.700 0.096 0.000 2.580 30 S HA 0.460 4.928 4.470 -0.004 0.000 0.266 30 S C 1.061 175.666 174.600 0.009 0.000 1.354 30 S CA -0.227 57.982 58.200 0.015 0.000 1.008 30 S CB 0.034 63.197 63.200 -0.061 0.000 0.898 30 S HN 1.089 nan 8.310 nan 0.000 0.555 31 G N 1.748 110.529 108.800 -0.032 0.000 2.335 31 G HA2 0.209 4.167 3.960 -0.004 0.000 0.268 31 G HA3 0.209 4.167 3.960 -0.004 0.000 0.268 31 G C -0.389 174.507 174.900 -0.007 0.000 1.228 31 G CA -0.377 44.740 45.100 0.027 0.000 0.968 31 G HN 0.453 nan 8.290 nan 0.000 0.459 32 Q N 1.324 121.142 119.800 0.030 0.000 2.274 32 Q HA 0.344 4.681 4.340 -0.004 0.000 0.256 32 Q C 0.672 176.687 176.000 0.025 0.000 0.927 32 Q CA -0.244 55.572 55.803 0.022 0.000 0.939 32 Q CB 1.865 30.612 28.738 0.015 0.000 1.201 32 Q HN 0.728 nan 8.270 nan 0.000 0.426 33 I N -0.275 120.309 120.570 0.023 0.000 2.822 33 I HA 0.557 4.725 4.170 -0.004 0.000 0.312 33 I C -2.055 174.074 176.117 0.021 0.000 1.011 33 I CA -2.857 58.458 61.300 0.025 0.000 1.105 33 I CB 2.018 40.032 38.000 0.024 0.000 1.291 33 I HN 0.249 nan 8.210 nan 0.000 0.474 34 P HA 0.167 nan 4.420 nan 0.000 0.226 34 P C -0.264 177.047 177.300 0.018 0.000 1.783 34 P CA 0.121 63.229 63.100 0.013 0.000 0.980 34 P CB 0.197 31.904 31.700 0.012 0.000 1.967 38 Q N 0.847 120.657 119.800 0.016 0.000 2.204 38 Q HA 0.074 4.411 4.340 -0.004 0.000 0.198 38 Q C 1.790 177.797 176.000 0.012 0.000 0.946 38 Q CA 2.251 58.062 55.803 0.013 0.000 0.859 38 Q CB -0.343 28.403 28.738 0.012 0.000 0.946 38 Q HN 0.672 nan 8.270 nan 0.000 0.474 39 T N -4.695 109.867 114.554 0.013 0.000 2.971 39 T HA 0.377 4.724 4.350 -0.004 0.000 0.252 39 T C 1.378 176.086 174.700 0.013 0.000 1.022 39 T CA 0.780 62.887 62.100 0.012 0.000 0.980 39 T CB 0.673 69.548 68.868 0.011 0.000 1.044 39 T HN 0.342 nan 8.240 nan 0.000 0.501 40 G N 2.341 111.150 108.800 0.015 0.000 2.179 40 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.260 40 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.260 40 G C -0.085 174.826 174.900 0.017 0.000 0.977 40 G CA 0.336 45.447 45.100 0.017 0.000 0.641 40 G HN 1.069 nan 8.290 nan 0.000 0.533 41 E N 0.193 120.402 120.200 0.015 0.000 2.373 41 E HA 0.573 4.920 4.350 -0.004 0.000 0.263 41 E C -0.185 176.424 176.600 0.016 0.000 1.073 41 E CA -0.723 55.685 56.400 0.015 0.000 0.894 41 E CB 1.104 30.812 29.700 0.013 0.000 1.008 41 E HN 0.352 nan 8.360 nan 0.000 0.420 42 I N 2.939 123.518 120.570 0.015 0.000 2.362 42 I HA 0.253 4.421 4.170 -0.004 0.000 0.289 42 I C -2.092 174.033 176.117 0.014 0.000 0.994 42 I CA -2.517 58.792 61.300 0.016 0.000 1.158 42 I CB 1.579 39.589 38.000 0.017 0.000 1.315 42 I HN 0.472 nan 8.210 nan 0.000 0.451 43 P HA 0.138 nan 4.420 nan 0.000 0.271 43 P C 0.336 177.645 177.300 0.014 0.000 1.218 43 P CA -0.259 62.849 63.100 0.014 0.000 0.780 43 P CB 1.116 32.825 31.700 0.014 0.000 0.901 44 A N 1.939 124.766 122.820 0.013 0.000 1.929 44 A HA -0.065 4.252 4.320 -0.004 0.000 0.216 44 A C 1.052 178.645 177.584 0.014 0.000 1.176 44 A CA 0.986 53.031 52.037 0.013 0.000 0.628 44 A CB -0.599 18.409 19.000 0.012 0.000 0.816 44 A HN 0.585 nan 8.150 nan 0.000 0.444 45 D N -0.097 120.312 120.400 0.014 0.000 2.350 45 D HA 0.154 4.791 4.640 -0.004 0.000 0.249 45 D C 1.180 177.490 176.300 0.017 0.000 1.119 45 D CA 0.107 54.117 54.000 0.015 0.000 0.886 45 D CB 1.678 42.487 40.800 0.014 0.000 1.195 45 D HN -0.031 nan 8.370 nan 0.000 0.437 46 V N 4.308 124.233 119.914 0.019 0.000 2.469 46 V HA -0.232 3.886 4.120 -0.004 0.000 0.251 46 V C 2.256 178.362 176.094 0.019 0.000 1.064 46 V CA 2.114 64.426 62.300 0.021 0.000 1.066 46 V CB -0.263 31.575 31.823 0.026 0.000 0.667 46 V HN 0.661 nan 8.190 nan 0.000 0.461 47 Q N -0.806 119.005 119.800 0.018 0.000 2.084 47 Q HA -0.235 4.103 4.340 -0.004 0.000 0.202 47 Q C 1.905 177.916 176.000 0.017 0.000 0.978 47 Q CA 2.199 58.012 55.803 0.018 0.000 0.844 47 Q CB -0.070 28.678 28.738 0.018 0.000 0.898 47 Q HN 0.690 nan 8.270 nan 0.000 0.426 48 D N -0.129 120.281 120.400 0.016 0.000 2.149 48 D HA -0.130 4.508 4.640 -0.004 0.000 0.201 48 D C 1.911 178.217 176.300 0.010 0.000 0.972 48 D CA 0.877 54.886 54.000 0.014 0.000 0.835 48 D CB -0.085 40.724 40.800 0.015 0.000 0.966 48 D HN 0.360 nan 8.370 nan 0.000 0.476 49 Q N 0.522 120.329 119.800 0.011 0.000 2.050 49 Q HA -0.106 4.232 4.340 -0.004 0.000 0.202 49 Q C 2.249 178.248 176.000 -0.002 0.000 0.980 49 Q CA 1.427 57.236 55.803 0.009 0.000 0.840 49 Q CB -0.136 28.612 28.738 0.016 0.000 0.898 49 Q HN 0.203 nan 8.270 nan 0.000 0.424 50 A N 1.333 124.154 122.820 0.001 0.000 1.883 50 A HA -0.250 4.067 4.320 -0.004 0.000 0.217 50 A C 2.080 179.628 177.584 -0.060 0.000 1.186 50 A CA 1.819 53.850 52.037 -0.011 0.000 0.624 50 A CB -0.505 18.502 19.000 0.012 0.000 0.822 50 A HN 0.169 nan 8.150 nan 0.000 0.444 51 R N -0.532 119.946 120.500 -0.036 0.000 2.081 51 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 51 R C 1.896 178.155 176.300 -0.068 0.000 1.131 51 R CA 1.782 57.855 56.100 -0.046 0.000 0.960 51 R CB -0.856 29.456 30.300 0.020 0.000 0.856 51 R HN 0.426 nan 8.270 nan 0.000 0.436 52 L N 0.137 121.339 121.223 -0.035 0.000 2.056 52 L HA -0.026 4.312 4.340 -0.004 0.000 0.207 52 L C 1.911 178.750 176.870 -0.051 0.000 1.078 52 L CA 1.917 56.743 54.840 -0.024 0.000 0.749 52 L CB -0.793 41.265 42.059 -0.002 0.000 0.901 52 L HN 0.188 nan 8.230 nan 0.000 0.433 53 S N -0.325 115.336 115.700 -0.064 0.000 2.359 53 S HA -0.177 4.290 4.470 -0.004 0.000 0.224 53 S C 1.942 176.450 174.600 -0.154 0.000 1.035 53 S CA 1.787 59.944 58.200 -0.071 0.000 1.018 53 S CB -0.497 62.678 63.200 -0.043 0.000 0.876 53 S HN 0.460 nan 8.310 nan 0.000 0.448 54 L N 1.106 122.144 121.223 -0.308 0.000 2.046 54 L HA -0.120 4.217 4.340 -0.004 0.000 0.208 54 L C 2.538 179.139 176.870 -0.449 0.000 1.077 54 L CA 1.256 55.691 54.840 -0.675 0.000 0.747 54 L CB -0.521 40.678 42.059 -1.434 0.000 0.896 54 L HN 0.326 nan 8.230 nan 0.000 0.432 55 E N -0.174 119.924 120.200 -0.171 0.000 2.150 55 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 55 E C 1.893 178.506 176.600 0.021 0.000 0.985 55 E CA 0.851 57.284 56.400 0.055 0.000 0.814 55 E CB -0.030 29.718 29.700 0.080 0.000 0.752 55 E HN 0.443 nan 8.360 nan 0.000 0.466 56 N N 0.496 119.185 118.700 -0.017 0.000 2.120 56 N HA -0.082 4.656 4.740 -0.004 0.000 0.188 56 N C 0.903 176.414 175.510 0.002 0.000 1.024 56 N CA 0.447 53.498 53.050 0.001 0.000 0.852 56 N CB -0.315 38.174 38.487 0.004 0.000 1.003 56 N HN -0.058 nan 8.380 nan 0.000 0.424 60 I N 0.568 121.151 120.570 0.021 0.000 2.286 60 I HA -0.140 4.028 4.170 -0.004 0.000 0.245 60 I C 2.254 178.384 176.117 0.022 0.000 1.104 60 I CA 1.524 62.842 61.300 0.030 0.000 1.397 60 I CB -0.082 37.945 38.000 0.045 0.000 1.072 60 I HN 0.196 nan 8.210 nan 0.000 0.417 61 V N 0.381 120.301 119.914 0.010 0.000 2.343 61 V HA -0.221 3.897 4.120 -0.004 0.000 0.247 61 V C 2.439 178.527 176.094 -0.011 0.000 1.051 61 V CA 1.442 63.741 62.300 -0.001 0.000 1.036 61 V CB -0.349 31.467 31.823 -0.011 0.000 0.654 61 V HN 0.232 nan 8.190 nan 0.000 0.451 62 V N 0.375 120.277 119.914 -0.020 0.000 2.343 62 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 62 V C 2.672 178.762 176.094 -0.007 0.000 1.051 62 V CA 1.962 64.248 62.300 -0.023 0.000 1.036 62 V CB -1.046 30.759 31.823 -0.030 0.000 0.654 62 V HN 0.568 nan 8.190 nan 0.000 0.451 63 A N -0.254 122.568 122.820 0.003 0.000 2.070 63 A HA 0.013 4.330 4.320 -0.004 0.000 0.220 63 A C 2.178 179.770 177.584 0.013 0.000 1.159 63 A CA 1.634 53.677 52.037 0.010 0.000 0.656 63 A CB -0.458 18.552 19.000 0.017 0.000 0.800 63 A HN 0.587 nan 8.150 nan 0.000 0.453 64 A N -1.856 120.972 122.820 0.014 0.000 2.251 64 A HA 0.427 4.745 4.320 -0.004 0.000 0.209 64 A C 1.693 179.283 177.584 0.010 0.000 1.187 64 A CA 1.094 53.142 52.037 0.017 0.000 0.823 64 A CB -0.771 18.243 19.000 0.023 0.000 0.846 64 A HN 1.813 nan 8.150 nan 0.000 0.486 65 G N -1.425 107.377 108.800 0.003 0.000 2.132 65 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.234 65 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.234 65 G C 0.079 174.974 174.900 -0.007 0.000 0.989 65 G CA 0.491 45.590 45.100 -0.002 0.000 0.676 65 G HN 0.414 nan 8.290 nan 0.000 0.522 66 L N -0.298 120.917 121.223 -0.012 0.000 2.391 66 L HA 0.900 5.237 4.340 -0.004 0.000 0.266 66 L C 0.928 177.776 176.870 -0.038 0.000 1.035 66 L CA -0.370 54.458 54.840 -0.019 0.000 0.877 66 L CB 1.843 43.893 42.059 -0.014 0.000 1.504 66 L HN 0.474 nan 8.230 nan 0.000 0.503 67 S N -2.035 113.635 115.700 -0.050 0.000 2.720 67 S HA 0.342 4.810 4.470 -0.004 0.000 0.287 67 S C 0.385 174.917 174.600 -0.113 0.000 1.168 67 S CA -0.712 57.429 58.200 -0.097 0.000 0.832 67 S CB 1.386 64.528 63.200 -0.095 0.000 1.166 67 S HN 0.178 nan 8.310 nan 0.000 0.493 68 V N 1.385 121.159 119.914 -0.234 0.000 2.392 68 V HA -0.068 4.049 4.120 -0.004 0.000 0.249 68 V C 2.602 178.688 176.094 -0.013 0.000 1.059 68 V CA 2.579 64.738 62.300 -0.236 0.000 1.051 68 V CB -1.431 29.985 31.823 -0.678 0.000 0.658 68 V HN 1.066 nan 8.190 nan 0.000 0.455 69 G N -0.878 107.914 108.800 -0.012 0.000 2.535 69 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.218 69 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.218 69 G C 1.046 175.981 174.900 0.058 0.000 1.122 69 G CA 0.748 45.887 45.100 0.065 0.000 0.769 69 G HN 0.536 nan 8.290 nan 0.000 0.549 70 D N 0.056 120.477 120.400 0.034 0.000 2.350 70 D HA 0.097 4.734 4.640 -0.004 0.000 0.213 70 D C 0.969 177.289 176.300 0.032 0.000 1.031 70 D CA -0.131 53.881 54.000 0.020 0.000 0.861 70 D CB 0.607 41.405 40.800 -0.003 0.000 0.926 70 D HN 0.290 nan 8.370 nan 0.000 0.520 71 I N 1.787 122.409 120.570 0.086 0.000 2.533 71 I HA -0.030 4.138 4.170 -0.004 0.000 0.284 71 I C 1.397 177.559 176.117 0.075 0.000 1.109 71 I CA -0.096 61.264 61.300 0.099 0.000 1.412 71 I CB 0.887 39.016 38.000 0.215 0.000 1.396 71 I HN -0.137 nan 8.210 nan 0.000 0.543 72 I N 2.707 123.286 120.570 0.016 0.000 4.323 72 I HA 0.353 4.521 4.170 -0.004 0.000 0.328 72 I C 0.230 176.341 176.117 -0.010 0.000 1.310 72 I CA 0.183 61.481 61.300 -0.004 0.000 1.186 72 I CB 0.085 38.072 38.000 -0.023 0.000 1.130 72 I HN 0.371 nan 8.210 nan 0.000 0.411 73 K N 1.482 121.876 120.400 -0.011 0.000 2.535 73 K HA 0.730 5.047 4.320 -0.004 0.000 0.251 73 K C -1.554 175.055 176.600 0.015 0.000 0.942 73 K CA -0.498 55.784 56.287 -0.007 0.000 0.798 73 K CB 1.640 34.125 32.500 -0.025 0.000 1.267 73 K HN 0.198 nan 8.250 nan 0.000 0.434 74 M N 2.231 121.851 119.600 0.034 0.000 2.591 74 M HA 0.466 4.944 4.480 -0.004 0.000 0.306 74 M C -0.800 175.483 176.300 -0.028 0.000 1.190 74 M CA -0.973 54.356 55.300 0.049 0.000 0.889 74 M CB 2.464 35.159 32.600 0.158 0.000 1.728 74 M HN 0.563 nan 8.290 nan 0.000 0.458 75 T N 1.689 116.187 114.554 -0.094 0.000 2.792 75 T HA 0.546 4.893 4.350 -0.004 0.000 0.280 75 T C -0.567 173.910 174.700 -0.372 0.000 0.990 75 T CA -0.575 61.342 62.100 -0.305 0.000 0.960 75 T CB 1.705 70.283 68.868 -0.483 0.000 0.939 75 T HN 0.429 nan 8.240 nan 0.000 0.439 76 V N 4.635 124.339 119.914 -0.351 0.000 2.293 76 V HA 0.423 4.540 4.120 -0.004 0.000 0.275 76 V C -0.781 175.170 176.094 -0.238 0.000 1.021 76 V CA -0.846 61.343 62.300 -0.184 0.000 0.815 76 V CB -0.189 31.605 31.823 -0.047 0.000 1.025 76 V HN 0.763 nan 8.190 nan 0.000 0.448 77 F N 6.001 125.970 119.950 0.033 0.000 2.404 77 F HA 0.688 5.214 4.527 -0.002 0.000 0.345 77 F C 0.420 176.234 175.800 0.023 0.000 1.110 77 F CA -0.570 57.442 58.000 0.020 0.000 1.130 77 F CB 1.044 40.049 39.000 0.009 0.000 1.129 77 F HN 0.449 nan 8.300 nan 0.000 0.500 78 I N -1.117 119.567 120.570 0.190 0.000 3.042 78 I HA 0.562 4.730 4.170 -0.004 0.000 0.310 78 I C 0.462 176.634 176.117 0.092 0.000 1.117 78 I CA -0.806 60.568 61.300 0.122 0.000 1.003 78 I CB 2.463 40.524 38.000 0.102 0.000 1.228 78 I HN 0.534 nan 8.210 nan 0.000 0.443 79 T N -2.538 112.056 114.554 0.067 0.000 3.044 79 T HA 0.210 4.558 4.350 -0.004 0.000 0.250 79 T C 0.088 174.808 174.700 0.034 0.000 1.081 79 T CA 0.356 62.483 62.100 0.045 0.000 1.040 79 T CB -0.244 68.645 68.868 0.034 0.000 0.962 79 T HN 0.705 nan 8.240 nan 0.000 0.506 80 D N 0.026 120.450 120.400 0.040 0.000 2.470 80 D HA 0.281 4.919 4.640 -0.004 0.000 0.233 80 D C 0.599 176.922 176.300 0.039 0.000 1.372 80 D CA -0.548 53.470 54.000 0.030 0.000 0.994 80 D CB 1.045 41.862 40.800 0.029 0.000 1.377 80 D HN 0.038 nan 8.370 nan 0.000 0.586 81 L N 2.945 124.174 121.223 0.009 0.000 2.353 81 L HA -0.056 4.281 4.340 -0.004 0.000 0.220 81 L C 1.611 178.508 176.870 0.044 0.000 1.133 81 L CA 0.838 55.673 54.840 -0.008 0.000 0.798 81 L CB -0.233 41.749 42.059 -0.128 0.000 0.922 81 L HN 0.402 nan 8.230 nan 0.000 0.445 82 N N -0.545 118.178 118.700 0.038 0.000 2.459 82 N HA -0.146 4.592 4.740 -0.004 0.000 0.181 82 N C 0.852 176.407 175.510 0.076 0.000 1.046 82 N CA 0.532 53.612 53.050 0.050 0.000 0.904 82 N CB 0.084 38.588 38.487 0.028 0.000 0.964 82 N HN 0.284 nan 8.380 nan 0.000 0.444 83 D N 0.063 120.514 120.400 0.085 0.000 2.363 83 D HA -0.079 4.559 4.640 -0.004 0.000 0.220 83 D C 1.276 177.649 176.300 0.122 0.000 0.994 83 D CA 0.180 54.231 54.000 0.085 0.000 0.890 83 D CB -0.129 40.714 40.800 0.070 0.000 0.906 83 D HN 0.197 nan 8.370 nan 0.000 0.530 84 F N 2.332 122.267 119.950 -0.024 0.000 2.091 84 F HA -0.251 4.274 4.527 -0.003 0.000 0.299 84 F C 2.231 178.006 175.800 -0.043 0.000 1.103 84 F CA 1.430 59.404 58.000 -0.043 0.000 1.228 84 F CB -0.316 38.654 39.000 -0.050 0.000 0.984 84 F HN -0.016 nan 8.300 nan 0.000 0.477 85 A N -1.010 121.834 122.820 0.040 0.000 1.902 85 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 85 A C 2.229 179.761 177.584 -0.087 0.000 1.181 85 A CA 2.243 54.238 52.037 -0.069 0.000 0.623 85 A CB -1.380 17.625 19.000 0.008 0.000 0.818 85 A HN 0.416 nan 8.150 nan 0.000 0.443 86 T N 0.293 114.828 114.554 -0.032 0.000 2.777 86 T HA -0.065 4.283 4.350 -0.004 0.000 0.266 86 T C 1.804 176.484 174.700 -0.033 0.000 1.040 86 T CA 1.461 63.549 62.100 -0.020 0.000 1.141 86 T CB -0.398 68.473 68.868 0.006 0.000 0.868 86 T HN 0.409 nan 8.240 nan 0.000 0.444 87 I N 1.555 122.098 120.570 -0.045 0.000 2.208 87 I HA -0.204 3.964 4.170 -0.004 0.000 0.245 87 I C 2.432 178.494 176.117 -0.091 0.000 1.097 87 I CA 0.984 62.258 61.300 -0.043 0.000 1.363 87 I CB -0.360 37.622 38.000 -0.030 0.000 1.051 87 I HN 0.170 nan 8.210 nan 0.000 0.413 88 N N 0.428 118.974 118.700 -0.257 0.000 2.166 88 N HA -0.203 4.534 4.740 -0.004 0.000 0.186 88 N C 1.822 177.257 175.510 -0.125 0.000 1.019 88 N CA 1.093 53.946 53.050 -0.329 0.000 0.856 88 N CB -0.254 37.892 38.487 -0.568 0.000 0.993 88 N HN 0.275 nan 8.380 nan 0.000 0.426 89 E N 0.729 120.880 120.200 -0.082 0.000 2.072 89 E HA -0.029 4.318 4.350 -0.004 0.000 0.191 89 E C 1.887 178.517 176.600 0.051 0.000 0.985 89 E CA 0.495 56.886 56.400 -0.015 0.000 0.801 89 E CB -0.245 29.448 29.700 -0.013 0.000 0.750 89 E HN 0.043 nan 8.360 nan 0.000 0.452 90 V N 0.356 120.306 119.914 0.060 0.000 2.358 90 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 90 V C 2.126 178.329 176.094 0.181 0.000 1.047 90 V CA 1.987 64.345 62.300 0.097 0.000 1.035 90 V CB -0.717 31.143 31.823 0.061 0.000 0.658 90 V HN 0.345 nan 8.190 nan 0.000 0.452 91 Y N 1.176 121.494 120.300 0.030 0.000 2.145 91 Y HA -0.254 4.294 4.550 -0.004 0.000 0.286 91 Y C 2.661 178.709 175.900 0.248 0.000 1.145 91 Y CA 2.300 60.468 58.100 0.115 0.000 1.148 91 Y CB -0.242 38.216 38.460 -0.004 0.000 0.981 91 Y HN 0.141 nan 8.280 nan 0.000 0.507 92 K N 0.070 120.673 120.400 0.339 0.000 2.032 92 K HA -0.308 4.010 4.320 -0.004 0.000 0.209 92 K C 2.343 179.124 176.600 0.301 0.000 1.048 92 K CA 1.962 58.375 56.287 0.210 0.000 0.927 92 K CB -0.341 32.172 32.500 0.022 0.000 0.712 92 K HN 0.517 nan 8.250 nan 0.000 0.441 93 Q N -0.343 119.590 119.800 0.220 0.000 2.124 93 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 93 Q C 1.965 178.077 176.000 0.186 0.000 0.977 93 Q CA 1.502 57.407 55.803 0.171 0.000 0.850 93 Q CB -0.184 28.623 28.738 0.115 0.000 0.901 93 Q HN 0.393 nan 8.270 nan 0.000 0.429 94 F N 0.134 120.122 119.950 0.063 0.000 2.075 94 F HA -0.204 4.322 4.527 -0.003 0.000 0.297 94 F C 1.466 177.257 175.800 -0.015 0.000 1.113 94 F CA 1.598 59.583 58.000 -0.026 0.000 1.218 94 F CB -0.368 38.545 39.000 -0.145 0.000 0.984 94 F HN 0.070 nan 8.300 nan 0.000 0.472 95 F N 0.870 120.959 119.950 0.231 0.000 2.146 95 F HA -0.174 4.350 4.527 -0.005 0.000 0.298 95 F C 2.312 178.181 175.800 0.114 0.000 1.096 95 F CA 1.598 59.703 58.000 0.175 0.000 1.275 95 F CB -0.797 38.424 39.000 0.369 0.000 1.008 95 F HN -0.044 nan 8.300 nan 0.000 0.480 96 D N 0.078 120.674 120.400 0.326 0.000 2.117 96 D HA -0.186 4.452 4.640 -0.004 0.000 0.197 96 D C 2.075 178.379 176.300 0.007 0.000 0.987 96 D CA 1.142 55.241 54.000 0.164 0.000 0.829 96 D CB -0.468 40.435 40.800 0.172 0.000 0.961 96 D HN 0.341 nan 8.370 nan 0.000 0.460 97 E N -0.446 119.700 120.200 -0.090 0.000 2.160 97 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 97 E C 1.078 177.426 176.600 -0.421 0.000 0.991 97 E CA 0.858 57.087 56.400 -0.284 0.000 0.810 97 E CB 0.130 29.558 29.700 -0.453 0.000 0.742 97 E HN 0.426 nan 8.360 nan 0.000 0.466 98 H N -0.266 118.678 119.070 -0.209 0.000 2.520 98 H HA 0.134 4.687 4.556 -0.004 0.000 0.284 98 H C -0.040 175.220 175.328 -0.115 0.000 1.037 98 H CA 0.235 56.154 56.048 -0.215 0.000 1.168 98 H CB 0.403 29.940 29.762 -0.374 0.000 1.497 98 H HN 0.210 nan 8.280 nan 0.000 0.547 99 Q N -0.185 119.611 119.800 -0.007 0.000 2.435 99 Q HA -0.164 4.174 4.340 -0.004 0.000 0.312 99 Q C -0.308 175.704 176.000 0.020 0.000 1.333 99 Q CA 0.416 56.218 55.803 -0.002 0.000 0.883 99 Q CB -1.313 27.413 28.738 -0.020 0.000 1.170 99 Q HN 0.439 nan 8.270 nan 0.000 0.443 100 A N 0.412 123.278 122.820 0.077 0.000 2.318 100 A HA 0.579 4.896 4.320 -0.004 0.000 0.324 100 A C 0.312 177.931 177.584 0.058 0.000 1.170 100 A CA -0.412 51.704 52.037 0.132 0.000 0.810 100 A CB 1.185 20.358 19.000 0.288 0.000 1.198 100 A HN 0.157 nan 8.150 nan 0.000 0.484 101 T N 2.694 117.222 114.554 -0.043 0.000 2.946 101 T HA 0.219 4.566 4.350 -0.004 0.000 0.311 101 T C -0.276 174.325 174.700 -0.165 0.000 1.063 101 T CA 0.986 62.968 62.100 -0.196 0.000 1.139 101 T CB -0.314 68.489 68.868 -0.107 0.000 0.994 101 T HN 0.327 nan 8.240 nan 0.000 0.547 102 Y N 3.867 124.103 120.300 -0.108 0.000 2.526 102 Y HA 0.250 4.798 4.550 -0.004 0.000 0.330 102 Y C -1.284 174.467 175.900 -0.249 0.000 1.156 102 Y CA -2.753 55.165 58.100 -0.304 0.000 1.419 102 Y CB -0.674 37.678 38.460 -0.179 0.000 1.250 102 Y HN 0.461 nan 8.280 nan 0.000 0.540 103 P HA 0.101 nan 4.420 nan 0.000 0.275 103 P C -0.194 177.092 177.300 -0.024 0.000 1.266 103 P CA -0.550 62.509 63.100 -0.068 0.000 0.793 103 P CB 0.391 32.062 31.700 -0.049 0.000 1.074 104 T N -1.644 112.902 114.554 -0.013 0.000 2.856 104 T HA 0.338 4.686 4.350 -0.004 0.000 0.306 104 T C 0.139 174.827 174.700 -0.020 0.000 1.062 104 T CA -0.361 61.730 62.100 -0.015 0.000 1.083 104 T CB 0.717 69.577 68.868 -0.013 0.000 0.984 104 T HN 0.550 nan 8.240 nan 0.000 0.542 105 R N 0.118 120.595 120.500 -0.039 0.000 2.643 105 R HA 0.535 4.872 4.340 -0.004 0.000 0.269 105 R C -1.556 174.701 176.300 -0.072 0.000 1.037 105 R CA -0.617 55.448 56.100 -0.059 0.000 0.894 105 R CB 2.175 32.408 30.300 -0.112 0.000 1.238 105 R HN 0.779 nan 8.270 nan 0.000 0.459 106 S N 1.033 116.675 115.700 -0.098 0.000 2.526 106 S HA 0.593 5.061 4.470 -0.004 0.000 0.293 106 S C -1.615 172.898 174.600 -0.145 0.000 1.092 106 S CA -0.565 57.569 58.200 -0.110 0.000 0.980 106 S CB 1.756 64.885 63.200 -0.118 0.000 1.048 106 S HN 0.608 nan 8.310 nan 0.000 0.483 107 C N 3.930 123.170 119.300 -0.100 0.000 2.516 107 C HA 0.848 5.306 4.460 -0.004 0.000 0.338 107 C C -0.939 174.004 174.990 -0.077 0.000 1.132 107 C CA -0.274 58.700 59.018 -0.074 0.000 1.310 107 C CB -0.545 27.242 27.740 0.079 0.000 1.898 107 C HN 0.829 nan 8.230 nan 0.000 0.452 108 V N 3.825 123.706 119.914 -0.055 0.000 3.007 108 V HA 0.613 4.730 4.120 -0.004 0.000 0.311 108 V C -0.867 175.253 176.094 0.043 0.000 1.120 108 V CA -0.568 61.726 62.300 -0.011 0.000 0.980 108 V CB 1.774 33.620 31.823 0.038 0.000 1.033 108 V HN 0.935 nan 8.190 nan 0.000 0.429 109 Q N 2.294 122.104 119.800 0.017 0.000 2.349 109 Q HA 0.594 4.932 4.340 -0.004 0.000 0.254 109 Q C -0.244 175.787 176.000 0.053 0.000 0.980 109 Q CA -0.538 55.286 55.803 0.034 0.000 0.924 109 Q CB 1.585 30.321 28.738 -0.003 0.000 1.209 109 Q HN 1.141 nan 8.270 nan 0.000 0.445 110 V N 0.922 120.884 119.914 0.081 0.000 3.403 110 V HA 0.579 4.696 4.120 -0.004 0.000 0.305 110 V C 0.945 177.052 176.094 0.022 0.000 1.060 110 V CA 0.426 62.758 62.300 0.053 0.000 1.053 110 V CB 0.785 32.635 31.823 0.046 0.000 1.198 110 V HN 0.850 nan 8.190 nan 0.000 0.447 111 A N 0.331 123.153 122.820 0.003 0.000 1.897 111 A HA 0.290 4.607 4.320 -0.004 0.000 0.215 111 A C 1.379 178.962 177.584 -0.002 0.000 1.181 111 A CA 1.283 53.319 52.037 -0.002 0.000 0.620 111 A CB -0.188 18.806 19.000 -0.009 0.000 0.821 111 A HN 0.921 nan 8.150 nan 0.000 0.443 112 R N -2.337 118.156 120.500 -0.011 0.000 2.709 112 R HA 0.625 4.962 4.340 -0.004 0.000 0.270 112 R C -2.185 174.100 176.300 -0.026 0.000 1.038 112 R CA -0.610 55.483 56.100 -0.012 0.000 0.872 112 R CB 0.811 31.103 30.300 -0.013 0.000 1.259 112 R HN 0.260 nan 8.270 nan 0.000 0.473 113 L N 1.947 123.159 121.223 -0.018 0.000 2.333 113 L HA 0.621 4.959 4.340 -0.004 0.000 0.263 113 L C -2.235 174.621 176.870 -0.023 0.000 1.014 113 L CA -2.427 52.395 54.840 -0.031 0.000 0.820 113 L CB 2.318 44.373 42.059 -0.007 0.000 1.352 113 L HN 0.529 nan 8.230 nan 0.000 0.421 114 P HA -0.018 nan 4.420 nan 0.000 0.263 114 P C -0.469 176.833 177.300 0.003 0.000 1.175 114 P CA 0.219 63.312 63.100 -0.013 0.000 0.761 114 P CB 0.228 31.918 31.700 -0.016 0.000 0.794 115 K N 1.667 122.072 120.400 0.009 0.000 3.274 115 K HA -0.280 4.038 4.320 -0.004 0.000 0.300 115 K C -0.074 176.533 176.600 0.012 0.000 1.230 115 K CA 0.997 57.292 56.287 0.014 0.000 0.884 115 K CB -1.691 30.822 32.500 0.022 0.000 1.242 115 K HN 0.648 nan 8.250 nan 0.000 0.467 116 D N -0.763 119.642 120.400 0.008 0.000 2.870 116 D HA -0.163 4.475 4.640 -0.004 0.000 0.228 116 D C 0.446 176.755 176.300 0.014 0.000 1.147 116 D CA 1.423 55.429 54.000 0.009 0.000 0.757 116 D CB -1.401 39.404 40.800 0.008 0.000 1.091 116 D HN 0.401 nan 8.370 nan 0.000 0.429 117 V N -2.305 117.619 119.914 0.016 0.000 3.133 117 V HA 0.201 4.318 4.120 -0.004 0.000 0.305 117 V C 1.525 177.636 176.094 0.028 0.000 1.084 117 V CA -0.143 62.170 62.300 0.022 0.000 1.089 117 V CB 1.252 33.089 31.823 0.024 0.000 1.073 117 V HN -0.055 nan 8.190 nan 0.000 0.477 118 K N 1.675 122.095 120.400 0.033 0.000 2.361 118 K HA 0.382 4.700 4.320 -0.004 0.000 0.196 118 K C 0.184 176.818 176.600 0.057 0.000 1.039 118 K CA 0.786 57.097 56.287 0.040 0.000 1.001 118 K CB 0.013 32.534 32.500 0.036 0.000 0.795 118 K HN 0.779 nan 8.250 nan 0.000 0.495 119 L N -2.517 118.743 121.223 0.061 0.000 2.622 119 L HA 0.517 4.854 4.340 -0.004 0.000 0.258 119 L C -1.951 174.975 176.870 0.093 0.000 0.996 119 L CA -0.988 53.904 54.840 0.087 0.000 0.858 119 L CB 2.301 44.406 42.059 0.076 0.000 1.449 119 L HN -0.185 nan 8.230 nan 0.000 0.411 120 E N 2.131 122.421 120.200 0.150 0.000 2.278 120 E HA 0.602 4.949 4.350 -0.004 0.000 0.272 120 E C -1.954 174.773 176.600 0.212 0.000 0.890 120 E CA -0.659 55.839 56.400 0.163 0.000 0.770 120 E CB 2.440 32.241 29.700 0.168 0.000 1.212 120 E HN 0.737 nan 8.360 nan 0.000 0.415 121 I N 4.560 125.206 120.570 0.126 0.000 2.418 121 I HA 0.243 4.411 4.170 -0.004 0.000 0.287 121 I C -0.251 175.921 176.117 0.092 0.000 1.008 121 I CA -0.707 60.647 61.300 0.089 0.000 1.104 121 I CB 1.699 39.728 38.000 0.049 0.000 1.264 121 I HN 0.532 nan 8.210 nan 0.000 0.438 122 E N 6.211 126.471 120.200 0.101 0.000 2.214 122 E HA 0.843 5.190 4.350 -0.004 0.000 0.274 122 E C -1.119 175.523 176.600 0.070 0.000 0.977 122 E CA -0.948 55.514 56.400 0.103 0.000 0.827 122 E CB 2.399 32.197 29.700 0.162 0.000 1.130 122 E HN 0.570 nan 8.360 nan 0.000 0.394 123 A N 3.151 126.009 122.820 0.064 0.000 2.454 123 A HA 0.681 4.998 4.320 -0.004 0.000 0.302 123 A C -0.912 176.651 177.584 -0.036 0.000 1.079 123 A CA -0.937 51.119 52.037 0.032 0.000 0.731 123 A CB 1.057 20.084 19.000 0.045 0.000 1.299 123 A HN 0.647 nan 8.150 nan 0.000 0.413 124 I N 1.024 121.527 120.570 -0.112 0.000 2.498 124 I HA 0.631 4.799 4.170 -0.004 0.000 0.290 124 I C 0.250 176.254 176.117 -0.190 0.000 1.032 124 I CA -0.467 60.646 61.300 -0.312 0.000 1.073 124 I CB 2.035 39.774 38.000 -0.435 0.000 1.251 124 I HN 0.769 nan 8.210 nan 0.000 0.426 125 A N 5.646 128.349 122.820 -0.194 0.000 2.423 125 A HA 0.923 5.240 4.320 -0.004 0.000 0.304 125 A C -0.789 176.734 177.584 -0.103 0.000 1.104 125 A CA -0.625 51.355 52.037 -0.095 0.000 0.757 125 A CB 1.984 20.956 19.000 -0.046 0.000 1.313 125 A HN 0.581 nan 8.150 nan 0.000 0.423 126 V N -1.046 118.835 119.914 -0.056 0.000 2.680 126 V HA 0.758 4.876 4.120 -0.004 0.000 0.309 126 V C -0.193 175.890 176.094 -0.019 0.000 1.052 126 V CA -0.985 61.291 62.300 -0.040 0.000 0.908 126 V CB 1.558 33.361 31.823 -0.033 0.000 1.001 126 V HN 0.974 nan 8.190 nan 0.000 0.431 127 R N 2.634 123.129 120.500 -0.010 0.000 2.202 127 R HA 0.573 4.911 4.340 -0.004 0.000 0.334 127 R C 0.102 176.401 176.300 -0.002 0.000 1.036 127 R CA -0.004 56.094 56.100 -0.003 0.000 0.878 127 R CB 1.029 31.331 30.300 0.004 0.000 1.067 127 R HN 0.993 nan 8.270 nan 0.000 0.457 128 S N 0.000 115.698 115.700 -0.003 0.000 2.498 128 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 128 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 128 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517