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 2gje_1_D DATA FIRST_RESID 27 DATA SEQUENCE QSLPKFEIHD VRDDPAEGTX TRVAVDGKLL LISQYPQLGP RKVDPNDLSP DATA SEQUENCE QFDADRRISV RLRHVDLAYL VGVCKERVPR HRXETKAYTL DFEKSAQGYH DATA SEQUENCE LHGKVHRVAS QRXEDWSVKF DNHFAVTLEH FLESALDESF GFRQHYA 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.026 176.000 0.043 0.000 1.003 27 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 27 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 28 S N -0.212 115.517 115.700 0.049 0.000 2.600 28 S HA 0.383 4.853 4.470 0.000 0.000 0.167 28 S C -0.772 173.862 174.600 0.057 0.000 0.832 28 S CA -0.450 57.779 58.200 0.049 0.000 0.927 28 S CB -0.607 62.617 63.200 0.038 0.000 1.678 28 S HN 0.170 nan 8.310 nan 0.000 0.554 29 L N 0.545 121.812 121.223 0.073 0.000 2.279 29 L HA 0.741 5.081 4.340 0.000 0.000 0.262 29 L C -2.551 174.397 176.870 0.130 0.000 1.019 29 L CA -2.744 52.149 54.840 0.089 0.000 0.823 29 L CB 1.896 44.010 42.059 0.090 0.000 1.358 29 L HN 0.076 nan 8.230 nan 0.000 0.432 30 P HA 0.305 nan 4.420 nan 0.000 0.281 30 P C -1.684 175.880 177.300 0.440 0.000 1.252 30 P CA -0.249 62.997 63.100 0.243 0.000 0.778 30 P CB 0.681 32.460 31.700 0.131 0.000 0.895 31 K N 1.545 122.217 120.400 0.454 0.000 2.711 31 K HA 0.713 5.033 4.320 0.000 0.000 0.294 31 K C -1.659 175.081 176.600 0.234 0.000 1.037 31 K CA -1.015 55.442 56.287 0.285 0.000 0.858 31 K CB 1.091 33.665 32.500 0.123 0.000 1.521 31 K HN 0.317 nan 8.250 nan 0.000 0.386 32 F N -0.991 118.839 119.950 -0.200 0.000 2.588 32 F HA 0.581 5.108 4.527 0.000 0.000 0.314 32 F C -1.472 174.290 175.800 -0.064 0.000 1.134 32 F CA -0.660 57.288 58.000 -0.087 0.000 0.961 32 F CB 2.036 40.990 39.000 -0.075 0.000 1.239 32 F HN 0.596 nan 8.300 nan 0.000 0.448 33 E N 4.162 124.262 120.200 -0.166 0.000 2.221 33 E HA 0.655 5.006 4.350 0.000 0.000 0.268 33 E C -1.189 175.376 176.600 -0.058 0.000 0.933 33 E CA -1.075 55.204 56.400 -0.201 0.000 0.809 33 E CB 3.188 32.926 29.700 0.065 0.000 1.190 33 E HN 0.671 nan 8.360 nan 0.000 0.406 34 I N 2.102 122.616 120.570 -0.093 0.000 2.382 34 I HA 0.162 4.332 4.170 0.000 0.000 0.285 34 I C -0.547 175.589 176.117 0.032 0.000 1.007 34 I CA -0.378 60.870 61.300 -0.086 0.000 1.142 34 I CB 0.767 38.545 38.000 -0.369 0.000 1.289 34 I HN 0.378 nan 8.210 nan 0.000 0.453 35 H N 4.780 123.802 119.070 -0.080 0.000 2.741 35 H HA 0.170 4.726 4.556 0.000 0.000 0.282 35 H C -0.954 174.396 175.328 0.036 0.000 1.122 35 H CA -0.649 55.373 56.048 -0.044 0.000 1.293 35 H CB 1.257 31.071 29.762 0.087 0.000 1.415 35 H HN 0.442 nan 8.280 nan 0.000 0.472 36 D N 4.364 124.808 120.400 0.073 0.000 2.454 36 D HA 0.184 4.824 4.640 0.000 0.000 0.225 36 D C -0.986 175.411 176.300 0.162 0.000 1.081 36 D CA -0.478 53.571 54.000 0.082 0.000 0.864 36 D CB 0.842 41.633 40.800 -0.015 0.000 1.040 36 D HN 0.142 nan 8.370 nan 0.000 0.517 37 V N 5.390 125.417 119.914 0.188 0.000 2.417 37 V HA 0.530 4.651 4.120 0.000 0.000 0.291 37 V C 0.386 176.537 176.094 0.096 0.000 1.024 37 V CA -0.782 61.622 62.300 0.173 0.000 0.861 37 V CB 1.481 33.399 31.823 0.159 0.000 0.985 37 V HN 0.441 nan 8.190 nan 0.000 0.436 38 R N 2.475 123.017 120.500 0.070 0.000 2.810 38 R HA 0.462 4.802 4.340 0.000 0.000 0.245 38 R C -0.027 176.289 176.300 0.027 0.000 1.168 38 R CA -0.762 55.365 56.100 0.045 0.000 1.096 38 R CB 0.782 31.105 30.300 0.038 0.000 1.259 38 R HN 0.583 nan 8.270 nan 0.000 0.518 39 D N -0.202 120.210 120.400 0.020 0.000 2.333 39 D HA -0.010 4.630 4.640 0.000 0.000 0.208 39 D C -0.326 175.978 176.300 0.007 0.000 0.984 39 D CA 0.959 54.966 54.000 0.011 0.000 0.873 39 D CB 0.221 41.028 40.800 0.011 0.000 0.935 39 D HN 0.243 nan 8.370 nan 0.000 0.521 40 D N 1.005 121.412 120.400 0.011 0.000 2.456 40 D HA 0.071 4.711 4.640 0.000 0.000 0.219 40 D C -1.391 174.916 176.300 0.013 0.000 1.126 40 D CA -1.894 52.112 54.000 0.010 0.000 0.890 40 D CB 1.823 42.630 40.800 0.012 0.000 1.025 40 D HN -0.016 nan 8.370 nan 0.000 0.511 41 P HA -0.201 nan 4.420 nan 0.000 0.218 41 P C 1.032 178.346 177.300 0.023 0.000 1.146 41 P CA 0.726 63.830 63.100 0.006 0.000 0.820 41 P CB 0.364 32.058 31.700 -0.010 0.000 0.778 42 A N 0.130 122.963 122.820 0.021 0.000 2.121 42 A HA -0.131 4.189 4.320 0.000 0.000 0.218 42 A C 1.796 179.400 177.584 0.035 0.000 1.154 42 A CA 1.176 53.229 52.037 0.027 0.000 0.679 42 A CB -0.786 18.226 19.000 0.020 0.000 0.795 42 A HN 0.294 nan 8.150 nan 0.000 0.458 43 E N -0.706 119.514 120.200 0.033 0.000 2.526 43 E HA 0.236 4.586 4.350 0.000 0.000 0.208 43 E C 0.769 177.395 176.600 0.043 0.000 0.997 43 E CA -0.011 56.408 56.400 0.031 0.000 0.961 43 E CB 0.644 30.355 29.700 0.018 0.000 1.030 43 E HN 0.455 nan 8.360 nan 0.000 0.483 44 G N 1.079 109.922 108.800 0.072 0.000 2.412 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.318 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.318 44 G C -0.085 174.907 174.900 0.154 0.000 1.146 44 G CA -0.102 45.067 45.100 0.115 0.000 0.882 44 G HN 0.067 nan 8.290 nan 0.000 0.501 48 R N 1.675 122.032 120.500 -0.239 0.000 2.534 48 R HA 0.782 5.122 4.340 0.000 0.000 0.301 48 R C -1.823 174.298 176.300 -0.298 0.000 0.961 48 R CA -0.749 55.191 56.100 -0.267 0.000 0.871 48 R CB 1.503 31.750 30.300 -0.087 0.000 1.170 48 R HN 0.472 nan 8.270 nan 0.000 0.446 49 V N 3.481 123.097 119.914 -0.497 0.000 2.376 49 V HA 0.771 4.891 4.120 0.000 0.000 0.287 49 V C -0.373 175.502 176.094 -0.365 0.000 1.015 49 V CA -0.509 61.552 62.300 -0.398 0.000 0.834 49 V CB 0.900 32.443 31.823 -0.468 0.000 1.001 49 V HN 0.982 nan 8.190 nan 0.000 0.428 50 A N 3.952 126.742 122.820 -0.049 0.000 2.532 50 A HA 0.995 5.316 4.320 0.000 0.000 0.290 50 A C -1.334 176.440 177.584 0.317 0.000 1.143 50 A CA -0.846 51.315 52.037 0.205 0.000 0.728 50 A CB 2.472 21.542 19.000 0.116 0.000 1.317 50 A HN 1.189 nan 8.150 nan 0.000 0.414 51 V N 0.418 120.533 119.914 0.334 0.000 2.777 51 V HA 0.588 4.708 4.120 0.000 0.000 0.306 51 V C -2.116 174.023 176.094 0.076 0.000 1.112 51 V CA -0.377 62.022 62.300 0.166 0.000 0.917 51 V CB 2.013 33.908 31.823 0.121 0.000 1.018 51 V HN 1.051 nan 8.190 nan 0.000 0.426 52 D N 5.137 125.558 120.400 0.034 0.000 2.441 52 D HA 0.671 5.311 4.640 0.000 0.000 0.231 52 D C 0.775 177.069 176.300 -0.009 0.000 1.073 52 D CA 1.290 55.299 54.000 0.015 0.000 0.850 52 D CB 1.284 42.092 40.800 0.013 0.000 1.062 52 D HN 1.220 nan 8.370 nan 0.000 0.524 53 G N 4.823 113.612 108.800 -0.019 0.000 2.602 53 G HA2 -0.386 3.574 3.960 0.000 0.000 0.310 53 G HA3 -0.386 3.574 3.960 0.000 0.000 0.310 53 G C 0.793 175.655 174.900 -0.064 0.000 1.183 53 G CA 0.543 45.623 45.100 -0.034 0.000 0.979 53 G HN 0.568 nan 8.290 nan 0.000 0.545 54 K N 0.354 120.729 120.400 -0.042 0.000 2.417 54 K HA 0.391 4.712 4.320 0.000 0.000 0.196 54 K C 0.209 176.777 176.600 -0.053 0.000 1.023 54 K CA 0.003 56.265 56.287 -0.042 0.000 1.122 54 K CB 0.128 32.675 32.500 0.078 0.000 0.850 54 K HN 0.315 nan 8.250 nan 0.000 0.521 55 L N 1.660 122.849 121.223 -0.056 0.000 2.325 55 L HA 0.381 4.721 4.340 0.000 0.000 0.281 55 L C -0.434 176.424 176.870 -0.020 0.000 1.004 55 L CA -0.617 54.185 54.840 -0.063 0.000 0.823 55 L CB 1.494 43.509 42.059 -0.073 0.000 1.236 55 L HN -0.045 nan 8.230 nan 0.000 0.415 56 L N 4.599 125.817 121.223 -0.009 0.000 2.326 56 L HA 0.484 4.824 4.340 0.000 0.000 0.278 56 L C -0.664 176.211 176.870 0.007 0.000 1.092 56 L CA -0.487 54.377 54.840 0.040 0.000 0.810 56 L CB 1.377 43.466 42.059 0.050 0.000 1.153 56 L HN 0.534 nan 8.230 nan 0.000 0.439 57 L N 5.434 126.667 121.223 0.016 0.000 2.345 57 L HA 0.431 4.772 4.340 0.000 0.000 0.274 57 L C -0.830 176.007 176.870 -0.056 0.000 0.999 57 L CA -0.498 54.319 54.840 -0.039 0.000 0.849 57 L CB 1.754 43.794 42.059 -0.031 0.000 1.220 57 L HN 0.417 nan 8.230 nan 0.000 0.422 58 I N 2.752 123.269 120.570 -0.089 0.000 2.359 58 I HA 0.527 4.697 4.170 0.000 0.000 0.294 58 I C 0.214 176.222 176.117 -0.181 0.000 0.987 58 I CA 0.316 61.569 61.300 -0.078 0.000 1.225 58 I CB 1.895 39.901 38.000 0.011 0.000 1.366 58 I HN 0.599 nan 8.210 nan 0.000 0.466 59 S N 5.042 120.617 115.700 -0.208 0.000 2.570 59 S HA 0.790 5.260 4.470 0.000 0.000 0.270 59 S C -1.050 173.303 174.600 -0.411 0.000 1.149 59 S CA -0.909 57.069 58.200 -0.372 0.000 0.837 59 S CB 2.050 65.012 63.200 -0.395 0.000 1.124 59 S HN 0.584 nan 8.310 nan 0.000 0.465 60 Q N 0.525 119.967 119.800 -0.596 0.000 2.281 60 Q HA 0.496 4.837 4.340 0.000 0.000 0.263 60 Q C -2.245 173.399 176.000 -0.593 0.000 0.989 60 Q CA -0.506 55.010 55.803 -0.479 0.000 0.852 60 Q CB 1.560 30.226 28.738 -0.120 0.000 1.337 60 Q HN 0.805 nan 8.270 nan 0.000 0.418 61 Y N 2.386 122.592 120.300 -0.156 0.000 2.446 61 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 61 Y C -2.112 173.774 175.900 -0.023 0.000 1.055 61 Y CA -2.144 55.909 58.100 -0.079 0.000 1.101 61 Y CB 1.090 39.524 38.460 -0.042 0.000 1.221 61 Y HN 0.528 nan 8.280 nan 0.000 0.460 62 P HA 0.088 nan 4.420 nan 0.000 0.307 62 P C -1.207 176.286 177.300 0.321 0.000 1.306 62 P CA -0.716 62.492 63.100 0.180 0.000 0.742 62 P CB 0.510 32.280 31.700 0.117 0.000 1.349 63 Q N 0.203 120.143 119.800 0.233 0.000 2.290 63 Q HA 0.431 4.771 4.340 0.000 0.000 0.259 63 Q C -1.377 174.640 176.000 0.030 0.000 0.941 63 Q CA -0.755 55.145 55.803 0.161 0.000 0.912 63 Q CB 0.509 29.304 28.738 0.096 0.000 1.244 63 Q HN 0.154 nan 8.270 nan 0.000 0.441 64 L N 5.718 126.904 121.223 -0.060 0.000 2.282 64 L HA 0.475 4.815 4.340 0.000 0.000 0.287 64 L C 0.413 177.236 176.870 -0.079 0.000 1.075 64 L CA 1.475 56.282 54.840 -0.054 0.000 0.839 64 L CB -0.060 41.961 42.059 -0.064 0.000 1.219 64 L HN 0.868 nan 8.230 nan 0.000 0.434 65 G N 5.289 114.062 108.800 -0.045 0.000 2.682 65 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 65 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 65 G C -2.442 172.421 174.900 -0.062 0.000 1.333 65 G CA -0.549 44.524 45.100 -0.045 0.000 0.904 65 G HN 0.578 nan 8.290 nan 0.000 0.569 66 P HA 0.106 nan 4.420 nan 0.000 0.271 66 P C 0.275 177.528 177.300 -0.078 0.000 1.228 66 P CA 0.121 63.190 63.100 -0.052 0.000 0.797 66 P CB 0.281 31.957 31.700 -0.039 0.000 0.914 67 R N 2.138 122.601 120.500 -0.060 0.000 2.316 67 R HA 0.114 4.454 4.340 0.000 0.000 0.314 67 R C -0.075 176.189 176.300 -0.060 0.000 1.069 67 R CA -0.170 55.891 56.100 -0.066 0.000 0.959 67 R CB 0.125 30.407 30.300 -0.031 0.000 0.987 67 R HN 0.377 nan 8.270 nan 0.000 0.446 68 K N 2.239 122.592 120.400 -0.079 0.000 2.397 68 K HA 0.002 4.323 4.320 0.000 0.000 0.265 68 K C 0.722 177.303 176.600 -0.030 0.000 0.982 68 K CA 0.275 56.529 56.287 -0.057 0.000 0.931 68 K CB 0.872 33.333 32.500 -0.064 0.000 0.943 68 K HN 0.614 nan 8.250 nan 0.000 0.501 69 V N -2.184 117.718 119.914 -0.021 0.000 3.544 69 V HA 0.186 4.306 4.120 0.000 0.000 0.298 69 V C -0.670 175.420 176.094 -0.006 0.000 1.580 69 V CA -0.236 62.058 62.300 -0.009 0.000 1.122 69 V CB 0.831 32.650 31.823 -0.008 0.000 0.951 69 V HN 0.549 nan 8.190 nan 0.000 0.448 70 D N 1.992 122.387 120.400 -0.009 0.000 2.461 70 D HA 0.464 5.104 4.640 0.000 0.000 0.240 70 D C -2.017 174.281 176.300 -0.003 0.000 1.094 70 D CA -1.481 52.516 54.000 -0.006 0.000 0.868 70 D CB 2.278 43.074 40.800 -0.008 0.000 1.062 70 D HN 0.124 nan 8.370 nan 0.000 0.530 71 P HA -0.123 nan 4.420 nan 0.000 0.221 71 P C 0.753 178.055 177.300 0.004 0.000 1.141 71 P CA 0.981 64.085 63.100 0.006 0.000 0.794 71 P CB 0.454 32.159 31.700 0.009 0.000 0.764 72 N N -1.556 117.144 118.700 0.000 0.000 2.415 72 N HA -0.053 4.687 4.740 0.000 0.000 0.176 72 N C 0.182 175.690 175.510 -0.004 0.000 1.042 72 N CA 0.237 53.287 53.050 -0.001 0.000 0.902 72 N CB -0.379 38.107 38.487 -0.001 0.000 0.986 72 N HN -0.000 nan 8.380 nan 0.000 0.447 73 D N 0.752 121.147 120.400 -0.008 0.000 2.357 73 D HA -0.017 4.623 4.640 0.000 0.000 0.265 73 D C 0.094 176.384 176.300 -0.016 0.000 1.334 73 D CA -0.204 53.788 54.000 -0.014 0.000 0.984 73 D CB 0.207 40.994 40.800 -0.021 0.000 1.077 73 D HN 0.092 nan 8.370 nan 0.000 0.514 74 L N 1.716 122.931 121.223 -0.013 0.000 2.715 74 L HA 0.293 4.633 4.340 0.000 0.000 0.238 74 L C 0.539 177.397 176.870 -0.021 0.000 1.212 74 L CA -0.782 54.051 54.840 -0.012 0.000 1.017 74 L CB -1.500 40.555 42.059 -0.007 0.000 1.269 74 L HN 0.142 nan 8.230 nan 0.000 0.452 75 S N -0.330 115.351 115.700 -0.031 0.000 2.655 75 S HA 0.654 5.125 4.470 0.000 0.000 0.265 75 S C -2.257 172.309 174.600 -0.057 0.000 1.240 75 S CA -0.984 57.192 58.200 -0.040 0.000 0.986 75 S CB -0.133 63.041 63.200 -0.043 0.000 0.985 75 S HN 0.338 nan 8.310 nan 0.000 0.562 76 P HA 0.224 nan 4.420 nan 0.000 0.282 76 P C -0.423 176.788 177.300 -0.148 0.000 1.262 76 P CA -0.106 62.943 63.100 -0.086 0.000 0.773 76 P CB 1.358 33.017 31.700 -0.068 0.000 0.879 77 Q N 2.694 122.351 119.800 -0.239 0.000 2.376 77 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 77 Q C -0.615 174.899 176.000 -0.811 0.000 0.921 77 Q CA 1.084 56.588 55.803 -0.499 0.000 0.911 77 Q CB -0.010 28.366 28.738 -0.604 0.000 1.032 77 Q HN 0.391 nan 8.270 nan 0.000 0.510 78 F N 0.239 120.131 119.950 -0.096 0.000 2.563 78 F HA 0.321 4.848 4.527 0.000 0.000 0.316 78 F C -0.466 175.286 175.800 -0.080 0.000 1.076 78 F CA -1.764 56.184 58.000 -0.087 0.000 0.921 78 F CB 1.365 40.285 39.000 -0.133 0.000 1.209 78 F HN -0.213 nan 8.300 nan 0.000 0.462 79 D N 1.985 122.489 120.400 0.173 0.000 2.422 79 D HA 0.295 4.936 4.640 0.000 0.000 0.227 79 D C 0.649 177.044 176.300 0.159 0.000 1.190 79 D CA 0.075 54.141 54.000 0.110 0.000 0.905 79 D CB 1.183 42.038 40.800 0.092 0.000 1.034 79 D HN 0.644 nan 8.370 nan 0.000 0.507 80 A N 3.732 126.601 122.820 0.081 0.000 2.247 80 A HA -0.050 4.270 4.320 0.000 0.000 0.205 80 A C 1.089 178.750 177.584 0.129 0.000 1.261 80 A CA 0.501 52.623 52.037 0.142 0.000 0.853 80 A CB 0.053 19.055 19.000 0.004 0.000 0.793 80 A HN 0.499 nan 8.150 nan 0.000 0.487 81 D N -1.461 118.996 120.400 0.095 0.000 2.473 81 D HA 0.069 4.709 4.640 0.000 0.000 0.230 81 D C 1.440 177.766 176.300 0.043 0.000 1.097 81 D CA 0.105 54.139 54.000 0.056 0.000 0.861 81 D CB 0.146 40.967 40.800 0.035 0.000 1.114 81 D HN 0.359 nan 8.370 nan 0.000 0.500 82 R N 1.472 122.003 120.500 0.052 0.000 2.466 82 R HA 0.130 4.471 4.340 0.000 0.000 0.279 82 R C 0.222 176.514 176.300 -0.012 0.000 0.976 82 R CA -0.278 55.836 56.100 0.023 0.000 1.081 82 R CB 0.533 30.852 30.300 0.033 0.000 1.215 82 R HN 0.131 nan 8.270 nan 0.000 0.546 83 R N 0.386 120.886 120.500 -0.000 0.000 2.623 83 R HA 0.107 4.447 4.340 0.000 0.000 0.271 83 R C -0.266 175.868 176.300 -0.277 0.000 1.043 83 R CA 0.084 56.100 56.100 -0.141 0.000 1.083 83 R CB 0.494 30.757 30.300 -0.062 0.000 0.974 83 R HN -0.122 nan 8.270 nan 0.000 0.436 84 I N 2.494 122.800 120.570 -0.440 0.000 2.312 84 I HA 0.159 4.330 4.170 0.000 0.000 0.290 84 I C -0.067 175.721 176.117 -0.548 0.000 1.008 84 I CA -0.093 60.884 61.300 -0.538 0.000 1.226 84 I CB 1.153 38.676 38.000 -0.795 0.000 1.371 84 I HN 0.804 nan 8.210 nan 0.000 0.468 85 S N 7.061 122.475 115.700 -0.478 0.000 2.500 85 S HA 0.815 5.285 4.470 0.000 0.000 0.301 85 S C -0.813 173.510 174.600 -0.462 0.000 1.092 85 S CA -0.452 57.501 58.200 -0.412 0.000 1.030 85 S CB 1.685 64.710 63.200 -0.293 0.000 1.031 85 S HN 0.448 nan 8.310 nan 0.000 0.483 86 V N 2.717 122.373 119.914 -0.431 0.000 2.610 86 V HA 0.633 4.753 4.120 0.000 0.000 0.298 86 V C -0.621 175.273 176.094 -0.333 0.000 1.067 86 V CA -0.986 60.986 62.300 -0.545 0.000 0.894 86 V CB 1.264 32.624 31.823 -0.772 0.000 1.015 86 V HN 1.003 nan 8.190 nan 0.000 0.432 87 R N 4.962 125.317 120.500 -0.243 0.000 2.229 87 R HA 0.718 5.058 4.340 0.000 0.000 0.328 87 R C -1.157 175.115 176.300 -0.045 0.000 1.009 87 R CA -0.613 55.417 56.100 -0.116 0.000 0.864 87 R CB 1.123 31.373 30.300 -0.084 0.000 1.085 87 R HN 0.904 nan 8.270 nan 0.000 0.453 88 L N 4.186 125.396 121.223 -0.022 0.000 2.375 88 L HA 0.521 4.861 4.340 0.000 0.000 0.268 88 L C 0.722 177.577 176.870 -0.025 0.000 1.058 88 L CA -1.068 53.796 54.840 0.040 0.000 0.803 88 L CB 1.475 43.566 42.059 0.054 0.000 1.212 88 L HN 0.643 nan 8.230 nan 0.000 0.451 89 R N -0.535 119.961 120.500 -0.008 0.000 2.583 89 R HA 0.137 4.477 4.340 0.000 0.000 0.268 89 R C 1.009 177.269 176.300 -0.066 0.000 1.101 89 R CA -0.600 55.424 56.100 -0.127 0.000 1.180 89 R CB 0.412 30.718 30.300 0.010 0.000 1.128 89 R HN 0.578 nan 8.270 nan 0.000 0.568 90 H N -0.270 118.808 119.070 0.013 0.000 2.357 90 H HA -0.113 4.443 4.556 0.000 0.000 0.301 90 H C 1.812 177.134 175.328 -0.009 0.000 1.082 90 H CA 1.239 57.273 56.048 -0.022 0.000 1.342 90 H CB -0.861 28.884 29.762 -0.029 0.000 1.389 90 H HN 0.392 nan 8.280 nan 0.000 0.511 91 V N 1.136 121.249 119.914 0.333 0.000 2.867 91 V HA -0.193 3.927 4.120 0.000 0.000 0.260 91 V C 1.436 177.660 176.094 0.217 0.000 1.099 91 V CA 2.155 64.572 62.300 0.196 0.000 1.122 91 V CB -0.237 31.726 31.823 0.233 0.000 0.708 91 V HN 0.287 nan 8.190 nan 0.000 0.490 92 D N 0.250 120.758 120.400 0.179 0.000 2.091 92 D HA -0.112 4.528 4.640 0.000 0.000 0.199 92 D C 2.030 178.325 176.300 -0.008 0.000 0.980 92 D CA 1.709 55.773 54.000 0.108 0.000 0.831 92 D CB -0.195 40.678 40.800 0.122 0.000 0.987 92 D HN 0.533 nan 8.370 nan 0.000 0.460 93 L N 1.146 122.358 121.223 -0.019 0.000 2.137 93 L HA -0.234 4.106 4.340 0.000 0.000 0.213 93 L C 2.088 178.884 176.870 -0.123 0.000 1.085 93 L CA 1.895 56.684 54.840 -0.085 0.000 0.760 93 L CB -0.300 41.710 42.059 -0.082 0.000 0.893 93 L HN -0.051 nan 8.230 nan 0.000 0.434 94 A N -1.468 121.294 122.820 -0.097 0.000 1.854 94 A HA -0.187 4.133 4.320 0.000 0.000 0.214 94 A C 2.078 179.544 177.584 -0.198 0.000 1.192 94 A CA 1.564 53.512 52.037 -0.149 0.000 0.611 94 A CB -1.105 17.796 19.000 -0.165 0.000 0.832 94 A HN 0.511 nan 8.150 nan 0.000 0.442 95 Y N 0.359 120.490 120.300 -0.281 0.000 2.207 95 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 95 Y C 2.225 177.920 175.900 -0.343 0.000 1.156 95 Y CA 1.655 59.524 58.100 -0.385 0.000 1.182 95 Y CB -0.413 37.507 38.460 -0.900 0.000 0.979 95 Y HN 0.193 nan 8.280 nan 0.000 0.521 96 L N -1.330 119.745 121.223 -0.247 0.000 2.083 96 L HA -0.239 4.101 4.340 0.000 0.000 0.209 96 L C 2.203 178.864 176.870 -0.348 0.000 1.083 96 L CA 0.928 55.488 54.840 -0.467 0.000 0.752 96 L CB -0.752 40.927 42.059 -0.633 0.000 0.899 96 L HN 0.103 nan 8.230 nan 0.000 0.433 97 V N -0.019 119.759 119.914 -0.226 0.000 2.307 97 V HA -0.185 3.935 4.120 0.000 0.000 0.245 97 V C 2.648 178.704 176.094 -0.064 0.000 1.045 97 V CA 1.798 64.009 62.300 -0.148 0.000 1.024 97 V CB -1.474 30.273 31.823 -0.127 0.000 0.651 97 V HN 0.560 nan 8.190 nan 0.000 0.449 98 G N 0.927 109.689 108.800 -0.063 0.000 2.764 98 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 98 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 98 G C 1.651 176.594 174.900 0.072 0.000 1.259 98 G CA 2.149 47.245 45.100 -0.007 0.000 0.793 98 G HN 0.371 nan 8.290 nan 0.000 0.633 99 V N 0.628 120.624 119.914 0.137 0.000 2.277 99 V HA -0.353 3.767 4.120 0.000 0.000 0.255 99 V C 3.076 179.350 176.094 0.299 0.000 1.074 99 V CA 2.186 64.647 62.300 0.268 0.000 1.058 99 V CB -1.322 30.785 31.823 0.473 0.000 0.656 99 V HN 0.595 nan 8.190 nan 0.000 0.449 100 C N -0.269 119.190 119.300 0.266 0.000 2.419 100 C HA -0.118 4.342 4.460 0.000 0.000 0.281 100 C C 2.411 177.503 174.990 0.171 0.000 1.336 100 C CA 0.951 60.145 59.018 0.293 0.000 1.770 100 C CB -1.189 26.613 27.740 0.103 0.000 1.929 100 C HN 0.586 nan 8.230 nan 0.000 0.509 101 K N 0.355 120.815 120.400 0.101 0.000 2.374 101 K HA 0.071 4.391 4.320 0.000 0.000 0.196 101 K C 0.333 176.971 176.600 0.064 0.000 1.023 101 K CA 0.131 56.455 56.287 0.061 0.000 1.103 101 K CB 0.079 32.591 32.500 0.021 0.000 0.848 101 K HN 0.500 nan 8.250 nan 0.000 0.528 102 E N -0.290 119.965 120.200 0.092 0.000 3.286 102 E HA -0.268 4.082 4.350 0.000 0.000 0.292 102 E C 0.531 177.171 176.600 0.066 0.000 0.928 102 E CA 0.375 56.825 56.400 0.083 0.000 0.982 102 E CB -1.336 28.402 29.700 0.062 0.000 1.500 102 E HN 0.329 nan 8.360 nan 0.000 0.441 103 R N 0.694 121.230 120.500 0.060 0.000 2.276 103 R HA 0.046 4.386 4.340 0.000 0.000 0.203 103 R C 1.001 177.340 176.300 0.065 0.000 1.017 103 R CA 1.341 57.466 56.100 0.041 0.000 1.010 103 R CB 0.478 30.784 30.300 0.010 0.000 0.900 103 R HN 0.203 nan 8.270 nan 0.000 0.469 104 V N -3.647 116.327 119.914 0.101 0.000 2.697 104 V HA 0.298 4.418 4.120 0.000 0.000 0.300 104 V C -2.664 173.522 176.094 0.154 0.000 1.115 104 V CA -1.843 60.541 62.300 0.139 0.000 0.912 104 V CB 2.578 34.522 31.823 0.201 0.000 1.024 104 V HN -0.172 nan 8.190 nan 0.000 0.431 105 P HA -0.026 nan 4.420 nan 0.000 0.215 105 P C 0.097 177.491 177.300 0.158 0.000 1.157 105 P CA 1.546 64.721 63.100 0.124 0.000 0.868 105 P CB 0.100 31.855 31.700 0.093 0.000 0.788 106 R N -1.859 118.744 120.500 0.172 0.000 2.536 106 R HA 0.390 4.730 4.340 0.000 0.000 0.269 106 R C -1.605 174.824 176.300 0.215 0.000 1.113 106 R CA -0.795 55.422 56.100 0.196 0.000 0.948 106 R CB 0.406 30.782 30.300 0.126 0.000 1.237 106 R HN -0.081 nan 8.270 nan 0.000 0.441 107 H N 3.087 122.251 119.070 0.156 0.000 2.489 107 H HA 0.496 5.053 4.556 0.000 0.000 0.322 107 H C -0.748 174.593 175.328 0.021 0.000 1.091 107 H CA -0.374 55.712 56.048 0.063 0.000 1.291 107 H CB 1.161 30.968 29.762 0.075 0.000 1.436 107 H HN 0.748 nan 8.280 nan 0.000 0.480 111 T N -1.510 112.765 114.554 -0.464 0.000 2.590 111 T HA 0.411 4.761 4.350 0.000 0.000 0.282 111 T C 0.561 175.148 174.700 -0.189 0.000 0.989 111 T CA -0.782 61.128 62.100 -0.317 0.000 1.091 111 T CB 1.349 69.997 68.868 -0.365 0.000 1.460 111 T HN 0.268 nan 8.240 nan 0.000 0.499 112 K N 0.052 120.409 120.400 -0.070 0.000 2.116 112 K HA 0.199 4.519 4.320 0.000 0.000 0.203 112 K C 2.106 178.753 176.600 0.079 0.000 1.052 112 K CA 1.111 57.401 56.287 0.005 0.000 0.952 112 K CB -0.323 32.197 32.500 0.033 0.000 0.729 112 K HN 0.627 nan 8.250 nan 0.000 0.446 113 A N 0.502 123.418 122.820 0.160 0.000 2.275 113 A HA 0.097 4.417 4.320 0.000 0.000 0.212 113 A C -0.050 177.769 177.584 0.391 0.000 1.201 113 A CA 0.104 52.308 52.037 0.279 0.000 0.843 113 A CB -0.196 18.870 19.000 0.109 0.000 0.873 113 A HN 0.395 nan 8.150 nan 0.000 0.492 114 Y N -5.415 114.883 120.300 -0.003 0.000 2.774 114 Y HA 0.621 5.171 4.550 0.000 0.000 0.346 114 Y C -0.952 174.952 175.900 0.007 0.000 1.222 114 Y CA -1.633 56.464 58.100 -0.004 0.000 1.088 114 Y CB 0.189 38.619 38.460 -0.050 0.000 1.354 114 Y HN -0.237 nan 8.280 nan 0.000 0.455 115 T N 3.134 117.732 114.554 0.074 0.000 3.089 115 T HA 0.654 5.004 4.350 0.000 0.000 0.340 115 T C -0.989 173.765 174.700 0.090 0.000 1.008 115 T CA -0.469 61.612 62.100 -0.032 0.000 1.096 115 T CB 0.053 68.915 68.868 -0.011 0.000 1.024 115 T HN 0.663 nan 8.240 nan 0.000 0.477 116 L N 1.906 123.184 121.223 0.091 0.000 2.279 116 L HA 0.841 5.181 4.340 0.000 0.000 0.262 116 L C -0.706 176.149 176.870 -0.024 0.000 1.019 116 L CA -1.208 53.702 54.840 0.117 0.000 0.823 116 L CB 1.797 44.018 42.059 0.271 0.000 1.358 116 L HN 0.365 nan 8.230 nan 0.000 0.432 117 D N -0.204 120.130 120.400 -0.110 0.000 2.645 117 D HA 0.520 5.160 4.640 0.000 0.000 0.228 117 D C -1.601 174.656 176.300 -0.073 0.000 1.148 117 D CA -0.111 53.796 54.000 -0.154 0.000 0.860 117 D CB 2.808 43.439 40.800 -0.282 0.000 1.548 117 D HN 0.235 nan 8.370 nan 0.000 0.460 118 F N 1.813 121.732 119.950 -0.051 0.000 2.659 118 F HA 0.305 4.832 4.527 0.000 0.000 0.342 118 F C -0.862 175.016 175.800 0.130 0.000 1.168 118 F CA -0.559 57.479 58.000 0.064 0.000 1.003 118 F CB 1.013 40.095 39.000 0.138 0.000 1.267 118 F HN 0.289 nan 8.300 nan 0.000 0.463 119 E N 3.796 123.929 120.200 -0.111 0.000 2.299 119 E HA 0.437 4.787 4.350 0.000 0.000 0.265 119 E C -1.494 175.091 176.600 -0.026 0.000 0.911 119 E CA -1.331 55.097 56.400 0.048 0.000 0.789 119 E CB 2.139 31.883 29.700 0.073 0.000 1.246 119 E HN 0.392 nan 8.360 nan 0.000 0.427 120 K N 0.923 121.364 120.400 0.067 0.000 2.270 120 K HA 0.239 4.560 4.320 0.000 0.000 0.276 120 K C -0.969 175.556 176.600 -0.125 0.000 1.023 120 K CA -0.163 56.094 56.287 -0.051 0.000 0.955 120 K CB 1.374 33.895 32.500 0.034 0.000 0.975 120 K HN 0.520 nan 8.250 nan 0.000 0.471 121 S N 2.719 118.273 115.700 -0.243 0.000 2.568 121 S HA 0.587 5.057 4.470 0.000 0.000 0.293 121 S C 0.559 175.058 174.600 -0.169 0.000 1.089 121 S CA -0.282 57.813 58.200 -0.175 0.000 0.945 121 S CB 1.470 64.564 63.200 -0.176 0.000 1.077 121 S HN 0.682 nan 8.310 nan 0.000 0.485 122 A N 2.294 125.048 122.820 -0.110 0.000 2.186 122 A HA -0.030 4.291 4.320 0.000 0.000 0.219 122 A C 1.384 178.918 177.584 -0.083 0.000 1.159 122 A CA 1.580 53.566 52.037 -0.084 0.000 0.680 122 A CB -0.502 18.464 19.000 -0.057 0.000 0.787 122 A HN 0.811 nan 8.150 nan 0.000 0.467 123 Q N -1.916 117.826 119.800 -0.097 0.000 2.189 123 Q HA 0.483 4.823 4.340 0.000 0.000 0.223 123 Q C 0.803 176.760 176.000 -0.072 0.000 0.828 123 Q CA 0.552 56.316 55.803 -0.065 0.000 0.967 123 Q CB 0.957 29.667 28.738 -0.046 0.000 1.139 123 Q HN 0.598 nan 8.270 nan 0.000 0.497 124 G N -0.867 107.827 108.800 -0.177 0.000 2.534 124 G HA2 0.109 4.069 3.960 0.000 0.000 0.142 124 G HA3 0.109 4.069 3.960 0.000 0.000 0.142 124 G C -1.771 172.785 174.900 -0.573 0.000 1.178 124 G CA -0.893 44.055 45.100 -0.254 0.000 1.037 124 G HN -0.021 nan 8.290 nan 0.000 0.474 125 Y N 0.176 120.533 120.300 0.095 0.000 2.598 125 Y HA 0.809 5.359 4.550 0.000 0.000 0.340 125 Y C 0.051 175.971 175.900 0.035 0.000 1.038 125 Y CA -0.655 57.420 58.100 -0.041 0.000 1.100 125 Y CB 2.264 40.663 38.460 -0.102 0.000 1.281 125 Y HN 0.648 nan 8.280 nan 0.000 0.488 126 H N 2.034 121.010 119.070 -0.157 0.000 2.840 126 H HA 0.454 5.011 4.556 0.000 0.000 0.340 126 H C -2.028 173.186 175.328 -0.190 0.000 1.004 126 H CA -0.842 55.149 56.048 -0.095 0.000 1.288 126 H CB 1.748 31.493 29.762 -0.028 0.000 1.607 126 H HN 0.597 nan 8.280 nan 0.000 0.522 127 L N 6.454 127.557 121.223 -0.201 0.000 2.325 127 L HA 0.349 4.689 4.340 0.000 0.000 0.281 127 L C -1.214 175.469 176.870 -0.312 0.000 1.004 127 L CA -0.132 54.630 54.840 -0.130 0.000 0.823 127 L CB 0.740 42.928 42.059 0.214 0.000 1.236 127 L HN 0.845 nan 8.230 nan 0.000 0.415 128 H N 2.699 121.634 119.070 -0.225 0.000 2.948 128 H HA 0.987 5.543 4.556 0.000 0.000 0.315 128 H C -0.362 174.979 175.328 0.021 0.000 1.360 128 H CA -0.590 55.321 56.048 -0.228 0.000 1.125 128 H CB 1.285 30.759 29.762 -0.480 0.000 1.844 128 H HN 0.800 nan 8.280 nan 0.000 0.529 129 G N -0.185 108.839 108.800 0.373 0.000 2.403 129 G HA2 0.258 4.218 3.960 0.000 0.000 0.223 129 G HA3 0.258 4.218 3.960 0.000 0.000 0.223 129 G C -1.740 173.331 174.900 0.285 0.000 1.287 129 G CA -0.979 44.310 45.100 0.316 0.000 0.982 129 G HN 0.628 nan 8.290 nan 0.000 0.471 130 K N 0.484 121.024 120.400 0.233 0.000 2.413 130 K HA 0.649 4.969 4.320 0.000 0.000 0.257 130 K C -0.042 176.678 176.600 0.200 0.000 0.946 130 K CA -0.666 55.740 56.287 0.199 0.000 0.823 130 K CB 2.349 34.927 32.500 0.131 0.000 1.109 130 K HN 0.797 nan 8.250 nan 0.000 0.427 131 V N -0.612 119.391 119.914 0.147 0.000 3.229 131 V HA 0.661 4.781 4.120 0.000 0.000 0.310 131 V C -0.910 175.194 176.094 0.017 0.000 1.206 131 V CA -0.822 61.480 62.300 0.003 0.000 1.051 131 V CB 1.575 33.179 31.823 -0.364 0.000 1.183 131 V HN 0.972 nan 8.190 nan 0.000 0.466 132 H N -1.080 117.887 119.070 -0.172 0.000 3.026 132 H HA 0.641 5.198 4.556 0.000 0.000 0.352 132 H C -0.700 174.520 175.328 -0.181 0.000 1.090 132 H CA -0.867 55.099 56.048 -0.138 0.000 1.268 132 H CB 1.066 30.793 29.762 -0.058 0.000 1.816 132 H HN 0.751 nan 8.280 nan 0.000 0.518 133 R N 1.651 122.208 120.500 0.095 0.000 2.738 133 R HA 0.383 4.723 4.340 0.000 0.000 0.268 133 R C 0.177 176.548 176.300 0.118 0.000 1.062 133 R CA -0.299 55.802 56.100 0.002 0.000 1.158 133 R CB 0.700 30.986 30.300 -0.023 0.000 1.046 133 R HN 0.575 nan 8.270 nan 0.000 0.493 134 V N -0.396 119.521 119.914 0.004 0.000 2.763 134 V HA 0.299 4.419 4.120 0.000 0.000 0.306 134 V C 0.827 176.953 176.094 0.053 0.000 1.059 134 V CA -0.129 62.190 62.300 0.032 0.000 1.138 134 V CB 0.461 32.282 31.823 -0.003 0.000 0.940 134 V HN 1.019 nan 8.190 nan 0.000 0.489 135 A N 1.843 124.700 122.820 0.060 0.000 2.800 135 A HA -0.015 4.305 4.320 0.000 0.000 0.292 135 A C 0.526 178.115 177.584 0.009 0.000 1.474 135 A CA 1.048 53.102 52.037 0.028 0.000 0.744 135 A CB -1.902 17.108 19.000 0.017 0.000 1.044 135 A HN 2.406 nan 8.150 nan 0.000 0.489 136 S N -1.438 114.258 115.700 -0.007 0.000 2.625 136 S HA 0.793 5.263 4.470 0.000 0.000 0.271 136 S C -0.155 174.260 174.600 -0.308 0.000 1.161 136 S CA 0.330 58.471 58.200 -0.098 0.000 0.820 136 S CB 1.688 64.862 63.200 -0.043 0.000 1.137 136 S HN 0.744 nan 8.310 nan 0.000 0.470 137 Q N 0.459 120.079 119.800 -0.300 0.000 1.906 137 Q HA 0.233 4.573 4.340 0.000 0.000 0.199 137 Q C -0.287 175.583 176.000 -0.218 0.000 0.816 137 Q CA -0.076 55.521 55.803 -0.344 0.000 0.951 137 Q CB 0.939 29.564 28.738 -0.187 0.000 1.246 137 Q HN 0.605 nan 8.270 nan 0.000 0.407 141 D N 1.968 122.437 120.400 0.116 0.000 2.434 141 D HA 0.161 4.801 4.640 0.000 0.000 0.252 141 D C -1.197 175.239 176.300 0.226 0.000 1.185 141 D CA 0.779 54.860 54.000 0.135 0.000 0.886 141 D CB 0.181 41.024 40.800 0.072 0.000 1.148 141 D HN 0.355 nan 8.370 nan 0.000 0.483 142 W N 1.621 122.926 121.300 0.009 0.000 2.950 142 W HA 0.462 5.123 4.660 0.000 0.000 0.340 142 W C -1.048 175.467 176.519 -0.006 0.000 1.139 142 W CA -0.786 56.556 57.345 -0.005 0.000 1.188 142 W CB 1.592 31.049 29.460 -0.006 0.000 1.426 142 W HN 0.157 nan 8.180 nan 0.000 0.531 143 S N 4.894 120.083 115.700 -0.852 0.000 2.584 143 S HA 0.483 4.953 4.470 0.000 0.000 0.282 143 S C -2.434 171.563 174.600 -1.006 0.000 1.138 143 S CA -0.605 57.113 58.200 -0.803 0.000 0.987 143 S CB 0.460 63.423 63.200 -0.394 0.000 1.137 143 S HN 0.892 nan 8.310 nan 0.000 0.457 144 V N 4.592 123.845 119.914 -1.101 0.000 2.715 144 V HA 0.816 4.936 4.120 0.000 0.000 0.310 144 V C -0.664 175.143 176.094 -0.478 0.000 1.054 144 V CA -0.484 61.344 62.300 -0.787 0.000 0.928 144 V CB 1.808 33.157 31.823 -0.790 0.000 1.007 144 V HN 0.984 nan 8.190 nan 0.000 0.437 145 K N 4.248 124.378 120.400 -0.451 0.000 2.385 145 K HA 0.631 4.952 4.320 0.000 0.000 0.248 145 K C -1.971 174.337 176.600 -0.486 0.000 0.955 145 K CA -0.617 55.529 56.287 -0.235 0.000 0.816 145 K CB 1.950 34.431 32.500 -0.030 0.000 1.250 145 K HN 0.605 nan 8.250 nan 0.000 0.434 146 F N 2.035 122.041 119.950 0.095 0.000 2.434 146 F HA 0.316 4.843 4.527 0.000 0.000 0.355 146 F C -0.354 175.551 175.800 0.174 0.000 1.115 146 F CA -0.715 57.388 58.000 0.172 0.000 1.010 146 F CB 1.604 40.780 39.000 0.294 0.000 1.234 146 F HN 0.437 nan 8.300 nan 0.000 0.439 147 D N 1.631 122.200 120.400 0.282 0.000 2.467 147 D HA 0.422 5.062 4.640 0.000 0.000 0.245 147 D C 0.237 176.645 176.300 0.180 0.000 1.038 147 D CA -0.232 53.874 54.000 0.177 0.000 1.038 147 D CB 0.777 41.631 40.800 0.092 0.000 1.278 147 D HN 0.305 nan 8.370 nan 0.000 0.564 148 N N 0.545 119.306 118.700 0.102 0.000 1.089 148 N HA -0.339 4.401 4.740 0.000 0.000 0.121 148 N C 1.267 176.827 175.510 0.084 0.000 0.641 148 N CA 1.684 54.783 53.050 0.082 0.000 0.840 148 N CB -1.085 37.447 38.487 0.075 0.000 1.229 148 N HN 0.807 nan 8.380 nan 0.000 0.623 149 H N 0.757 119.808 119.070 -0.033 0.000 2.561 149 H HA -0.060 4.496 4.556 0.000 0.000 0.289 149 H C 1.281 176.509 175.328 -0.167 0.000 1.054 149 H CA 1.222 57.193 56.048 -0.130 0.000 1.210 149 H CB -0.263 29.355 29.762 -0.240 0.000 1.353 149 H HN 0.405 nan 8.280 nan 0.000 0.601 150 F N 0.702 120.570 119.950 -0.137 0.000 2.582 150 F HA 0.317 4.844 4.527 0.000 0.000 0.290 150 F C 2.748 178.671 175.800 0.204 0.000 1.115 150 F CA 0.546 58.546 58.000 -0.000 0.000 1.445 150 F CB -0.270 38.746 39.000 0.028 0.000 1.126 150 F HN 0.289 nan 8.300 nan 0.000 0.574 151 A N -0.074 122.986 122.820 0.401 0.000 1.902 151 A HA -0.095 4.225 4.320 0.000 0.000 0.217 151 A C 2.356 180.151 177.584 0.352 0.000 1.181 151 A CA 1.815 54.141 52.037 0.482 0.000 0.623 151 A CB -1.146 18.069 19.000 0.359 0.000 0.818 151 A HN 0.112 nan 8.150 nan 0.000 0.443 152 V N 0.681 120.745 119.914 0.250 0.000 2.215 152 V HA -0.341 3.780 4.120 0.000 0.000 0.246 152 V C 2.973 179.189 176.094 0.203 0.000 1.047 152 V CA 2.972 65.401 62.300 0.217 0.000 0.999 152 V CB -1.609 30.334 31.823 0.201 0.000 0.635 152 V HN 0.815 nan 8.190 nan 0.000 0.450 153 T N 0.152 114.800 114.554 0.156 0.000 2.635 153 T HA -0.369 3.981 4.350 0.000 0.000 0.265 153 T C 1.811 176.416 174.700 -0.158 0.000 1.058 153 T CA 2.335 64.444 62.100 0.014 0.000 1.162 153 T CB -0.889 67.972 68.868 -0.011 0.000 0.859 153 T HN 0.311 nan 8.240 nan 0.000 0.449 154 L N 1.549 122.673 121.223 -0.165 0.000 2.131 154 L HA 0.006 4.346 4.340 0.000 0.000 0.210 154 L C 2.480 179.252 176.870 -0.165 0.000 1.092 154 L CA 1.715 56.395 54.840 -0.266 0.000 0.759 154 L CB -0.728 41.136 42.059 -0.325 0.000 0.903 154 L HN 0.340 nan 8.230 nan 0.000 0.435 155 E N -1.329 118.807 120.200 -0.105 0.000 2.047 155 E HA -0.216 4.134 4.350 0.000 0.000 0.191 155 E C 2.103 178.608 176.600 -0.158 0.000 0.987 155 E CA 1.257 57.564 56.400 -0.155 0.000 0.799 155 E CB -0.236 29.405 29.700 -0.099 0.000 0.752 155 E HN 0.617 nan 8.360 nan 0.000 0.449 156 H N -0.638 118.410 119.070 -0.037 0.000 2.387 156 H HA -0.139 4.417 4.556 0.000 0.000 0.299 156 H C 2.007 177.311 175.328 -0.041 0.000 1.090 156 H CA 1.239 57.266 56.048 -0.035 0.000 1.332 156 H CB -0.271 29.477 29.762 -0.024 0.000 1.386 156 H HN 0.188 nan 8.280 nan 0.000 0.516 157 F N 1.140 121.045 119.950 -0.075 0.000 2.186 157 F HA -0.137 4.390 4.527 0.000 0.000 0.299 157 F C 2.210 177.959 175.800 -0.084 0.000 1.090 157 F CA 0.780 58.725 58.000 -0.091 0.000 1.307 157 F CB -0.228 38.671 39.000 -0.167 0.000 1.019 157 F HN -0.044 nan 8.300 nan 0.000 0.489 158 L N -0.217 121.003 121.223 -0.006 0.000 2.068 158 L HA -0.121 4.220 4.340 0.000 0.000 0.204 158 L C 2.271 179.041 176.870 -0.167 0.000 1.076 158 L CA 1.308 56.084 54.840 -0.107 0.000 0.753 158 L CB -0.773 41.200 42.059 -0.144 0.000 0.910 158 L HN 0.017 nan 8.230 nan 0.000 0.439 159 E N -0.445 119.669 120.200 -0.143 0.000 2.265 159 E HA -0.165 4.186 4.350 0.000 0.000 0.196 159 E C 2.210 178.735 176.600 -0.124 0.000 0.996 159 E CA 1.033 57.357 56.400 -0.125 0.000 0.832 159 E CB 0.082 29.712 29.700 -0.116 0.000 0.756 159 E HN 0.318 nan 8.360 nan 0.000 0.491 160 S N -0.138 115.464 115.700 -0.162 0.000 2.404 160 S HA 0.025 4.495 4.470 0.000 0.000 0.223 160 S C 1.990 176.434 174.600 -0.259 0.000 1.040 160 S CA 0.551 58.642 58.200 -0.183 0.000 0.957 160 S CB 0.108 63.192 63.200 -0.193 0.000 0.826 160 S HN 0.357 nan 8.310 nan 0.000 0.491 161 A N 1.678 124.269 122.820 -0.382 0.000 1.892 161 A HA -0.125 4.195 4.320 0.000 0.000 0.218 161 A C 2.073 179.493 177.584 -0.275 0.000 1.188 161 A CA 1.519 53.331 52.037 -0.376 0.000 0.631 161 A CB -0.877 17.892 19.000 -0.384 0.000 0.822 161 A HN 0.422 nan 8.150 nan 0.000 0.447 162 L N 0.232 121.309 121.223 -0.243 0.000 1.989 162 L HA -0.194 4.146 4.340 0.000 0.000 0.211 162 L C 1.702 178.401 176.870 -0.286 0.000 1.071 162 L CA 2.666 57.346 54.840 -0.266 0.000 0.749 162 L CB -0.879 41.083 42.059 -0.161 0.000 0.890 162 L HN 0.383 nan 8.230 nan 0.000 0.431 163 D N -0.632 119.706 120.400 -0.102 0.000 2.178 163 D HA -0.140 4.500 4.640 0.000 0.000 0.201 163 D C 1.915 178.251 176.300 0.060 0.000 0.980 163 D CA 1.066 55.095 54.000 0.048 0.000 0.842 163 D CB -0.014 40.795 40.800 0.015 0.000 0.948 163 D HN 0.433 nan 8.370 nan 0.000 0.472 164 E N -0.207 119.953 120.200 -0.066 0.000 2.472 164 E HA 0.031 4.381 4.350 0.000 0.000 0.196 164 E C 1.551 178.092 176.600 -0.099 0.000 1.033 164 E CA 0.102 56.482 56.400 -0.033 0.000 0.886 164 E CB 0.213 29.875 29.700 -0.065 0.000 0.944 164 E HN 0.257 nan 8.360 nan 0.000 0.492 165 S N -0.298 115.228 115.700 -0.289 0.000 2.607 165 S HA -0.002 4.468 4.470 0.000 0.000 0.224 165 S C 1.256 175.605 174.600 -0.417 0.000 0.969 165 S CA 0.124 58.097 58.200 -0.379 0.000 0.927 165 S CB -0.401 62.497 63.200 -0.503 0.000 0.772 165 S HN 0.045 nan 8.310 nan 0.000 0.533 166 F N 1.586 121.561 119.950 0.041 0.000 2.749 166 F HA 0.427 4.955 4.527 0.000 0.000 0.300 166 F C 2.011 177.742 175.800 -0.116 0.000 1.103 166 F CA -0.388 57.615 58.000 0.005 0.000 1.342 166 F CB -0.394 38.700 39.000 0.157 0.000 1.098 166 F HN 0.365 nan 8.300 nan 0.000 0.586 167 G N -0.410 108.444 108.800 0.089 0.000 2.143 167 G HA2 -0.349 3.611 3.960 0.000 0.000 0.249 167 G HA3 -0.349 3.611 3.960 0.000 0.000 0.249 167 G C 0.998 175.903 174.900 0.008 0.000 0.981 167 G CA 0.349 45.461 45.100 0.021 0.000 0.665 167 G HN 0.315 nan 8.290 nan 0.000 0.528 168 F N 0.187 120.173 119.950 0.060 0.000 2.113 168 F HA 0.068 4.595 4.527 0.000 0.000 0.297 168 F C 2.797 178.592 175.800 -0.008 0.000 1.103 168 F CA 2.049 60.027 58.000 -0.036 0.000 1.248 168 F CB -0.297 38.623 39.000 -0.133 0.000 0.999 168 F HN 0.250 nan 8.300 nan 0.000 0.475 169 R N 0.177 120.799 120.500 0.203 0.000 2.083 169 R HA -0.221 4.120 4.340 0.000 0.000 0.237 169 R C 2.108 178.501 176.300 0.156 0.000 1.137 169 R CA 1.845 58.029 56.100 0.140 0.000 0.951 169 R CB -0.178 30.178 30.300 0.093 0.000 0.851 169 R HN 0.215 nan 8.270 nan 0.000 0.434 170 Q N -1.157 118.729 119.800 0.143 0.000 2.079 170 Q HA -0.153 4.188 4.340 0.000 0.000 0.200 170 Q C 1.881 177.989 176.000 0.181 0.000 0.974 170 Q CA 1.855 57.735 55.803 0.129 0.000 0.840 170 Q CB -0.476 28.320 28.738 0.097 0.000 0.898 170 Q HN 0.522 nan 8.270 nan 0.000 0.430 171 H N -0.740 118.411 119.070 0.136 0.000 2.321 171 H HA -0.124 4.432 4.556 0.000 0.000 0.300 171 H C 1.077 176.606 175.328 0.334 0.000 1.087 171 H CA 1.720 57.885 56.048 0.195 0.000 1.319 171 H CB -0.133 29.748 29.762 0.198 0.000 1.379 171 H HN 0.398 nan 8.280 nan 0.000 0.501 172 Y N -0.231 120.120 120.300 0.084 0.000 2.544 172 Y HA 0.228 4.778 4.550 0.000 0.000 0.286 172 Y C 1.656 177.549 175.900 -0.012 0.000 1.141 172 Y CA -0.523 57.583 58.100 0.010 0.000 1.299 172 Y CB 0.245 38.767 38.460 0.103 0.000 1.030 172 Y HN 0.295 nan 8.280 nan 0.000 0.543 173 A N 0.000 122.916 122.820 0.159 0.000 2.254 173 A HA 0.000 4.320 4.320 0.000 0.000 0.244 173 A CA 0.000 52.086 52.037 0.081 0.000 0.836 173 A CB 0.000 19.046 19.000 0.076 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486