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 1iwa_1_P DATA FIRST_RESID 8 DATA SEQUENCE MRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.289 176.300 -0.018 0.000 1.140 8 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 8 M CB 0.000 32.613 32.600 0.021 0.000 1.302 9 R N 2.263 122.755 120.500 -0.013 0.000 2.393 9 R HA 0.671 5.009 4.340 -0.003 0.000 0.315 9 R C -1.179 175.128 176.300 0.012 0.000 0.952 9 R CA -0.733 55.361 56.100 -0.009 0.000 0.842 9 R CB 1.049 31.308 30.300 -0.069 0.000 1.163 9 R HN 0.863 nan 8.270 nan 0.000 0.450 10 I N 4.734 125.346 120.570 0.070 0.000 2.533 10 I HA -0.001 4.168 4.170 -0.003 0.000 0.284 10 I C 1.120 177.268 176.117 0.051 0.000 1.109 10 I CA 0.565 61.899 61.300 0.057 0.000 1.412 10 I CB 1.165 39.131 38.000 -0.057 0.000 1.396 10 I HN 0.729 nan 8.210 nan 0.000 0.543 11 T N 3.017 117.604 114.554 0.055 0.000 3.258 11 T HA 0.288 4.637 4.350 -0.003 0.000 0.263 11 T C 0.482 175.260 174.700 0.130 0.000 0.983 11 T CA -0.597 61.556 62.100 0.089 0.000 0.907 11 T CB -0.057 68.886 68.868 0.126 0.000 1.096 11 T HN 0.530 nan 8.240 nan 0.000 0.556 12 Q N 0.981 120.839 119.800 0.097 0.000 2.396 12 Q HA 0.569 4.908 4.340 -0.003 0.000 0.221 12 Q C 0.572 176.622 176.000 0.084 0.000 1.025 12 Q CA -0.191 55.658 55.803 0.076 0.000 0.946 12 Q CB 0.642 29.431 28.738 0.084 0.000 1.224 12 Q HN 0.701 nan 8.270 nan 0.000 0.539 13 G N -0.349 108.470 108.800 0.031 0.000 2.719 13 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.686 13 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.686 13 G C 0.262 175.147 174.900 -0.024 0.000 1.201 13 G CA -0.309 44.810 45.100 0.031 0.000 0.768 13 G HN 0.536 nan 8.290 nan 0.000 0.629 14 T N 0.732 115.186 114.554 -0.168 0.000 2.929 14 T HA 0.032 4.380 4.350 -0.003 0.000 0.271 14 T C 1.277 175.590 174.700 -0.646 0.000 1.085 14 T CA 2.309 64.089 62.100 -0.533 0.000 1.125 14 T CB -0.176 68.113 68.868 -0.964 0.000 0.874 14 T HN 0.496 nan 8.240 nan 0.000 0.494 15 F N 0.003 120.028 119.950 0.125 0.000 2.791 15 F HA 0.402 4.928 4.527 -0.003 0.000 0.316 15 F C 1.600 177.486 175.800 0.144 0.000 1.134 15 F CA -0.876 57.184 58.000 0.100 0.000 1.222 15 F CB -0.164 38.850 39.000 0.024 0.000 1.034 15 F HN -0.108 nan 8.300 nan 0.000 0.516 16 S N -0.239 115.636 115.700 0.291 0.000 2.595 16 S HA -0.065 4.404 4.470 -0.003 0.000 0.235 16 S C 1.470 176.153 174.600 0.138 0.000 0.974 16 S CA 0.804 59.130 58.200 0.210 0.000 0.942 16 S CB -0.481 62.816 63.200 0.161 0.000 0.766 16 S HN 0.377 nan 8.310 nan 0.000 0.536 17 F N 0.852 120.867 119.950 0.107 0.000 2.749 17 F HA 0.358 4.884 4.527 -0.002 0.000 0.300 17 F C 0.621 176.466 175.800 0.075 0.000 1.103 17 F CA -0.036 58.010 58.000 0.078 0.000 1.342 17 F CB 0.272 39.308 39.000 0.061 0.000 1.098 17 F HN 0.050 nan 8.300 nan 0.000 0.586 18 L N -0.033 121.326 121.223 0.227 0.000 2.358 18 L HA 0.417 4.755 4.340 -0.003 0.000 0.268 18 L C -2.083 174.837 176.870 0.085 0.000 1.032 18 L CA -2.275 52.646 54.840 0.135 0.000 0.805 18 L CB 0.257 42.383 42.059 0.111 0.000 1.253 18 L HN -0.284 nan 8.230 nan 0.000 0.452 19 P HA -0.007 nan 4.420 nan 0.000 0.269 19 P C -1.149 176.175 177.300 0.041 0.000 1.217 19 P CA -0.269 62.849 63.100 0.031 0.000 0.783 19 P CB 0.291 31.999 31.700 0.014 0.000 0.898 20 D N 0.859 121.283 120.400 0.040 0.000 2.533 20 D HA -0.007 4.631 4.640 -0.003 0.000 0.236 20 D C 0.320 176.644 176.300 0.041 0.000 1.137 20 D CA 0.553 54.586 54.000 0.055 0.000 0.867 20 D CB 0.092 40.915 40.800 0.038 0.000 1.170 20 D HN 0.178 nan 8.370 nan 0.000 0.474 21 L N 1.672 122.932 121.223 0.061 0.000 2.452 21 L HA 0.185 4.524 4.340 -0.003 0.000 0.267 21 L C 1.415 178.300 176.870 0.026 0.000 1.188 21 L CA -0.377 54.477 54.840 0.025 0.000 0.821 21 L CB 0.325 42.403 42.059 0.032 0.000 1.102 21 L HN 0.427 nan 8.230 nan 0.000 0.470 22 T N -3.063 111.491 114.554 0.000 0.000 2.902 22 T HA 0.163 4.512 4.350 -0.003 0.000 0.280 22 T C 0.567 175.276 174.700 0.014 0.000 0.992 22 T CA -0.765 61.337 62.100 0.004 0.000 1.015 22 T CB 1.362 70.224 68.868 -0.009 0.000 1.044 22 T HN 0.514 nan 8.240 nan 0.000 0.520 23 D N 0.007 120.418 120.400 0.018 0.000 2.221 23 D HA -0.076 4.562 4.640 -0.003 0.000 0.204 23 D C 1.882 178.196 176.300 0.024 0.000 0.982 23 D CA 0.830 54.848 54.000 0.029 0.000 0.857 23 D CB -0.019 40.795 40.800 0.024 0.000 0.934 23 D HN 0.591 nan 8.370 nan 0.000 0.475 24 E N 0.749 120.953 120.200 0.007 0.000 2.017 24 E HA -0.169 4.180 4.350 -0.003 0.000 0.193 24 E C 2.014 178.604 176.600 -0.017 0.000 0.997 24 E CA 1.167 57.566 56.400 -0.002 0.000 0.804 24 E CB -0.252 29.441 29.700 -0.012 0.000 0.757 24 E HN 0.416 nan 8.360 nan 0.000 0.448 25 Q N -0.074 119.702 119.800 -0.040 0.000 2.096 25 Q HA -0.129 4.210 4.340 -0.003 0.000 0.204 25 Q C 2.463 178.414 176.000 -0.083 0.000 0.982 25 Q CA 1.492 57.241 55.803 -0.090 0.000 0.850 25 Q CB -0.221 28.439 28.738 -0.131 0.000 0.901 25 Q HN 0.351 nan 8.270 nan 0.000 0.422 26 I N 0.937 121.502 120.570 -0.008 0.000 2.226 26 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 26 I C 2.592 178.759 176.117 0.085 0.000 1.100 26 I CA 0.948 62.297 61.300 0.080 0.000 1.374 26 I CB -0.424 37.677 38.000 0.169 0.000 1.057 26 I HN 0.160 nan 8.210 nan 0.000 0.413 27 K N 2.037 122.471 120.400 0.058 0.000 2.063 27 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 27 K C 1.956 178.586 176.600 0.049 0.000 1.048 27 K CA 1.714 58.038 56.287 0.061 0.000 0.928 27 K CB -0.119 32.408 32.500 0.045 0.000 0.713 27 K HN 0.300 nan 8.250 nan 0.000 0.442 28 K N 0.159 120.566 120.400 0.012 0.000 2.057 28 K HA -0.119 4.200 4.320 -0.003 0.000 0.207 28 K C 2.249 178.863 176.600 0.024 0.000 1.049 28 K CA 1.156 57.446 56.287 0.004 0.000 0.931 28 K CB -0.004 32.471 32.500 -0.043 0.000 0.714 28 K HN 0.165 nan 8.250 nan 0.000 0.440 29 Q N 0.631 120.418 119.800 -0.021 0.000 2.124 29 Q HA -0.089 4.250 4.340 -0.003 0.000 0.202 29 Q C 2.092 178.196 176.000 0.173 0.000 0.977 29 Q CA 1.231 57.032 55.803 -0.004 0.000 0.850 29 Q CB -0.170 28.410 28.738 -0.264 0.000 0.901 29 Q HN 0.428 nan 8.270 nan 0.000 0.429 30 I N 0.922 121.593 120.570 0.169 0.000 2.394 30 I HA -0.233 3.935 4.170 -0.003 0.000 0.251 30 I C 1.617 177.816 176.117 0.136 0.000 1.136 30 I CA 0.795 62.204 61.300 0.181 0.000 1.425 30 I CB -0.222 37.871 38.000 0.155 0.000 1.079 30 I HN 0.074 nan 8.210 nan 0.000 0.425 31 D N 0.467 120.937 120.400 0.117 0.000 2.084 31 D HA -0.241 4.398 4.640 -0.003 0.000 0.194 31 D C 1.929 178.294 176.300 0.107 0.000 0.990 31 D CA 1.436 55.492 54.000 0.093 0.000 0.826 31 D CB -0.433 40.414 40.800 0.078 0.000 0.971 31 D HN 0.314 nan 8.370 nan 0.000 0.453 32 Y N 1.411 121.729 120.300 0.030 0.000 2.069 32 Y HA -0.266 4.282 4.550 -0.003 0.000 0.278 32 Y C 2.431 178.361 175.900 0.049 0.000 1.175 32 Y CA 1.771 59.890 58.100 0.032 0.000 1.134 32 Y CB -0.437 38.039 38.460 0.027 0.000 0.965 32 Y HN -0.096 nan 8.280 nan 0.000 0.498 33 M N -0.657 118.971 119.600 0.046 0.000 2.213 33 M HA -0.216 4.262 4.480 -0.003 0.000 0.263 33 M C 2.139 178.401 176.300 -0.063 0.000 1.062 33 M CA 1.729 57.011 55.300 -0.030 0.000 1.105 33 M CB -0.402 32.283 32.600 0.141 0.000 1.385 33 M HN 0.337 nan 8.290 nan 0.000 0.417 34 I N -0.167 120.395 120.570 -0.013 0.000 2.286 34 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 34 I C 2.691 178.782 176.117 -0.044 0.000 1.104 34 I CA 1.411 62.708 61.300 -0.005 0.000 1.397 34 I CB -0.391 37.626 38.000 0.027 0.000 1.072 34 I HN 0.358 nan 8.210 nan 0.000 0.417 35 S N 0.670 116.324 115.700 -0.077 0.000 2.419 35 S HA -0.173 4.296 4.470 -0.003 0.000 0.233 35 S C 1.695 176.215 174.600 -0.134 0.000 1.016 35 S CA 0.979 59.126 58.200 -0.088 0.000 0.974 35 S CB -0.329 62.823 63.200 -0.080 0.000 0.786 35 S HN 0.398 nan 8.310 nan 0.000 0.492 36 K N 0.546 120.816 120.400 -0.218 0.000 2.500 36 K HA 0.223 4.541 4.320 -0.003 0.000 0.206 36 K C -0.605 175.928 176.600 -0.112 0.000 1.034 36 K CA -0.251 55.914 56.287 -0.204 0.000 1.179 36 K CB 0.152 32.445 32.500 -0.345 0.000 0.884 36 K HN 0.125 nan 8.250 nan 0.000 0.493 37 K N 0.972 121.334 120.400 -0.063 0.000 3.490 37 K HA -0.189 4.129 4.320 -0.003 0.000 0.273 37 K C -0.718 175.889 176.600 0.011 0.000 0.916 37 K CA 0.597 56.879 56.287 -0.009 0.000 0.718 37 K CB -1.627 30.873 32.500 0.001 0.000 1.477 37 K HN 0.256 nan 8.250 nan 0.000 0.452 38 L N 0.061 121.287 121.223 0.006 0.000 2.343 38 L HA 0.591 4.929 4.340 -0.003 0.000 0.275 38 L C 0.802 177.724 176.870 0.087 0.000 1.056 38 L CA -1.111 53.752 54.840 0.038 0.000 0.804 38 L CB 1.529 43.596 42.059 0.013 0.000 1.203 38 L HN 0.321 nan 8.230 nan 0.000 0.440 39 A N 4.126 127.034 122.820 0.146 0.000 2.409 39 A HA 0.570 4.888 4.320 -0.003 0.000 0.262 39 A C -0.311 177.268 177.584 -0.008 0.000 1.113 39 A CA -0.229 51.833 52.037 0.042 0.000 0.790 39 A CB -0.091 18.970 19.000 0.102 0.000 1.046 39 A HN 0.624 nan 8.150 nan 0.000 0.496 40 I N 2.923 123.436 120.570 -0.096 0.000 2.355 40 I HA 0.468 4.636 4.170 -0.003 0.000 0.288 40 I C 0.801 176.871 176.117 -0.078 0.000 0.999 40 I CA -0.205 61.073 61.300 -0.037 0.000 1.163 40 I CB 1.678 39.687 38.000 0.016 0.000 1.316 40 I HN 0.702 nan 8.210 nan 0.000 0.454 41 G N 6.748 115.518 108.800 -0.051 0.000 2.454 41 G HA2 0.832 4.790 3.960 -0.003 0.000 0.329 41 G HA3 0.832 4.790 3.960 -0.003 0.000 0.329 41 G C -0.898 173.999 174.900 -0.005 0.000 1.177 41 G CA -0.550 44.526 45.100 -0.040 0.000 0.951 41 G HN 0.483 nan 8.290 nan 0.000 0.485 42 I N 0.725 121.336 120.570 0.069 0.000 2.466 42 I HA 0.373 4.542 4.170 -0.003 0.000 0.289 42 I C -0.636 175.606 176.117 0.209 0.000 1.026 42 I CA -0.520 60.844 61.300 0.106 0.000 1.078 42 I CB 2.238 40.329 38.000 0.153 0.000 1.249 42 I HN 0.485 nan 8.210 nan 0.000 0.429 43 E N 5.945 126.258 120.200 0.188 0.000 2.369 43 E HA 0.623 4.971 4.350 -0.003 0.000 0.270 43 E C -1.761 175.166 176.600 0.545 0.000 0.909 43 E CA -0.924 55.650 56.400 0.290 0.000 0.775 43 E CB 3.052 32.826 29.700 0.122 0.000 1.270 43 E HN 0.517 nan 8.360 nan 0.000 0.445 44 Y N -1.789 118.811 120.300 0.500 0.000 2.571 44 Y HA 0.772 5.320 4.550 -0.003 0.000 0.341 44 Y C -0.902 175.169 175.900 0.286 0.000 1.076 44 Y CA -0.849 57.516 58.100 0.443 0.000 1.029 44 Y CB 1.865 40.440 38.460 0.190 0.000 1.308 44 Y HN 0.605 nan 8.280 nan 0.000 0.461 45 T N -0.807 113.815 114.554 0.112 0.000 2.786 45 T HA 0.338 4.687 4.350 -0.003 0.000 0.316 45 T C -1.213 173.436 174.700 -0.085 0.000 1.503 45 T CA -0.830 61.241 62.100 -0.048 0.000 1.019 45 T CB 1.282 69.764 68.868 -0.644 0.000 1.415 45 T HN 0.979 nan 8.240 nan 0.000 0.496 46 N N -0.689 117.901 118.700 -0.183 0.000 2.338 46 N HA 0.286 5.025 4.740 -0.003 0.000 0.251 46 N C -0.887 174.595 175.510 -0.047 0.000 1.199 46 N CA -0.459 52.453 53.050 -0.230 0.000 0.879 46 N CB 0.606 38.734 38.487 -0.598 0.000 1.159 46 N HN 0.695 nan 8.380 nan 0.000 0.514 47 D N 0.922 121.220 120.400 -0.169 0.000 2.400 47 D HA 0.150 4.789 4.640 -0.003 0.000 0.272 47 D C -0.177 176.001 176.300 -0.204 0.000 1.220 47 D CA -0.674 53.236 54.000 -0.150 0.000 0.897 47 D CB 0.250 40.972 40.800 -0.130 0.000 1.134 47 D HN 0.212 nan 8.370 nan 0.000 0.507 48 I N 0.402 120.854 120.570 -0.196 0.000 3.702 48 I HA 0.202 4.370 4.170 -0.003 0.000 0.305 48 I C 0.749 176.965 176.117 0.165 0.000 1.346 48 I CA -0.601 60.582 61.300 -0.196 0.000 1.258 48 I CB -1.206 36.492 38.000 -0.503 0.000 1.121 48 I HN 0.273 nan 8.210 nan 0.000 0.437 49 H N 4.973 124.095 119.070 0.086 0.000 3.004 49 H HA 0.114 4.669 4.556 -0.003 0.000 0.316 49 H C -1.418 173.917 175.328 0.013 0.000 1.014 49 H CA -1.690 54.414 56.048 0.093 0.000 1.454 49 H CB 1.392 31.143 29.762 -0.019 0.000 1.472 49 H HN 0.137 nan 8.280 nan 0.000 0.571 50 P HA -0.141 nan 4.420 nan 0.000 0.220 50 P C 0.378 177.775 177.300 0.161 0.000 1.144 50 P CA 1.096 64.213 63.100 0.027 0.000 0.800 50 P CB 0.493 32.096 31.700 -0.161 0.000 0.772 65 A N 0.936 123.703 122.820 -0.088 0.000 1.917 65 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 65 A C 0.118 177.430 177.584 -0.454 0.000 1.182 65 A CA 1.365 53.180 52.037 -0.370 0.000 0.633 65 A CB -0.509 18.069 19.000 -0.703 0.000 0.819 65 A HN 0.499 nan 8.150 nan 0.000 0.448 66 Y N -0.987 119.398 120.300 0.142 0.000 2.700 66 Y HA 0.367 4.916 4.550 -0.003 0.000 0.333 66 Y C -0.240 175.809 175.900 0.249 0.000 1.036 66 Y CA -1.549 56.632 58.100 0.136 0.000 1.287 66 Y CB -0.146 38.350 38.460 0.060 0.000 1.132 66 Y HN 0.305 nan 8.280 nan 0.000 0.510 67 W N 1.588 122.907 121.300 0.032 0.000 2.030 67 W HA 0.262 4.921 4.660 -0.002 0.000 0.360 67 W C 0.454 176.914 176.519 -0.099 0.000 1.370 67 W CA -0.979 56.346 57.345 -0.032 0.000 1.433 67 W CB 0.515 29.951 29.460 -0.041 0.000 1.204 67 W HN 0.273 nan 8.180 nan 0.000 0.649 68 E N 1.830 121.983 120.200 -0.078 0.000 2.316 68 E HA 0.138 4.487 4.350 -0.003 0.000 0.275 68 E C 0.041 176.479 176.600 -0.270 0.000 1.029 68 E CA -0.345 55.860 56.400 -0.325 0.000 0.871 68 E CB 0.248 29.463 29.700 -0.807 0.000 1.022 68 E HN 0.376 nan 8.360 nan 0.000 0.418 69 I N -0.419 120.134 120.570 -0.028 0.000 2.474 69 I HA 0.260 4.429 4.170 -0.003 0.000 0.287 69 I C 0.148 176.428 176.117 0.271 0.000 1.048 69 I CA -0.741 60.624 61.300 0.109 0.000 1.383 69 I CB 1.004 39.045 38.000 0.068 0.000 1.412 69 I HN 0.407 nan 8.210 nan 0.000 0.531 70 W N 8.667 130.088 121.300 0.201 0.000 2.360 70 W HA 0.470 5.129 4.660 -0.003 0.000 0.344 70 W C 0.393 176.971 176.519 0.098 0.000 1.025 70 W CA 0.600 58.078 57.345 0.222 0.000 1.480 70 W CB 0.213 29.796 29.460 0.205 0.000 1.350 70 W HN 1.119 nan 8.180 nan 0.000 0.382 71 G N 3.312 111.974 108.800 -0.230 0.000 2.645 71 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.246 71 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.246 71 G C -1.309 173.560 174.900 -0.053 0.000 1.322 71 G CA -0.333 44.640 45.100 -0.212 0.000 0.898 71 G HN 0.526 nan 8.290 nan 0.000 0.573 72 L N 2.672 123.875 121.223 -0.035 0.000 2.375 72 L HA 0.597 4.936 4.340 -0.003 0.000 0.268 72 L C -1.255 175.583 176.870 -0.053 0.000 1.058 72 L CA -1.428 53.404 54.840 -0.013 0.000 0.803 72 L CB 1.141 43.221 42.059 0.036 0.000 1.212 72 L HN 0.597 nan 8.230 nan 0.000 0.451 73 P HA 0.113 nan 4.420 nan 0.000 0.271 73 P C -1.039 175.964 177.300 -0.496 0.000 1.216 73 P CA -0.526 62.387 63.100 -0.312 0.000 0.771 73 P CB 0.648 32.097 31.700 -0.420 0.000 0.864 74 L N 3.681 124.727 121.223 -0.294 0.000 2.361 74 L HA 0.160 4.499 4.340 -0.003 0.000 0.278 74 L C 1.307 178.011 176.870 -0.277 0.000 1.113 74 L CA 0.368 55.100 54.840 -0.181 0.000 0.849 74 L CB -1.070 40.975 42.059 -0.023 0.000 1.155 74 L HN 0.326 nan 8.230 nan 0.000 0.452 75 F N 0.826 120.811 119.950 0.057 0.000 2.173 75 F HA 0.051 4.577 4.527 -0.002 0.000 0.271 75 F C 1.247 177.077 175.800 0.050 0.000 1.153 75 F CA 0.490 58.524 58.000 0.056 0.000 1.095 75 F CB -0.161 38.866 39.000 0.045 0.000 1.055 75 F HN 0.424 nan 8.300 nan 0.000 0.519 76 D N 2.045 122.607 120.400 0.271 0.000 2.671 76 D HA 0.105 4.744 4.640 -0.003 0.000 0.228 76 D C -0.406 175.957 176.300 0.105 0.000 1.102 76 D CA 0.282 54.372 54.000 0.150 0.000 1.044 76 D CB -0.217 40.650 40.800 0.112 0.000 1.113 76 D HN -0.136 nan 8.370 nan 0.000 0.480 77 V N 1.124 121.095 119.914 0.093 0.000 2.572 77 V HA 0.027 4.145 4.120 -0.003 0.000 0.291 77 V C 1.444 177.573 176.094 0.058 0.000 1.039 77 V CA 0.442 62.785 62.300 0.071 0.000 1.055 77 V CB 1.414 33.277 31.823 0.066 0.000 0.969 77 V HN 0.347 nan 8.190 nan 0.000 0.482 78 T N 1.608 116.193 114.554 0.051 0.000 3.115 78 T HA 0.083 4.431 4.350 -0.003 0.000 0.256 78 T C 0.284 175.009 174.700 0.041 0.000 0.970 78 T CA 0.027 62.151 62.100 0.041 0.000 1.010 78 T CB 0.201 69.090 68.868 0.034 0.000 1.151 78 T HN 0.713 nan 8.240 nan 0.000 0.479 79 D N 3.181 123.607 120.400 0.042 0.000 2.396 79 D HA 0.249 4.887 4.640 -0.003 0.000 0.225 79 D C -1.508 174.827 176.300 0.057 0.000 1.121 79 D CA -2.466 51.559 54.000 0.042 0.000 0.853 79 D CB 1.572 42.391 40.800 0.032 0.000 1.043 79 D HN 0.050 nan 8.370 nan 0.000 0.500 80 P HA -0.135 nan 4.420 nan 0.000 0.223 80 P C 0.861 178.212 177.300 0.085 0.000 1.144 80 P CA 0.526 63.672 63.100 0.076 0.000 0.783 80 P CB 0.299 32.041 31.700 0.071 0.000 0.771 81 A N 0.492 123.357 122.820 0.075 0.000 2.014 81 A HA 0.123 4.442 4.320 -0.003 0.000 0.218 81 A C 2.450 180.107 177.584 0.121 0.000 1.163 81 A CA 1.385 53.475 52.037 0.088 0.000 0.652 81 A CB -1.202 17.837 19.000 0.066 0.000 0.808 81 A HN 0.229 nan 8.150 nan 0.000 0.449 82 A N -0.344 122.535 122.820 0.098 0.000 1.930 82 A HA 0.016 4.335 4.320 -0.003 0.000 0.217 82 A C 2.177 179.868 177.584 0.178 0.000 1.175 82 A CA 1.756 53.860 52.037 0.113 0.000 0.627 82 A CB -0.790 18.251 19.000 0.068 0.000 0.815 82 A HN 0.356 nan 8.150 nan 0.000 0.443 83 V N 0.058 120.057 119.914 0.141 0.000 2.358 83 V HA -0.187 3.932 4.120 -0.003 0.000 0.246 83 V C 2.479 178.659 176.094 0.143 0.000 1.047 83 V CA 1.403 63.787 62.300 0.139 0.000 1.035 83 V CB -0.723 31.169 31.823 0.116 0.000 0.658 83 V HN 0.480 nan 8.190 nan 0.000 0.452 84 L N -0.716 120.589 121.223 0.137 0.000 2.043 84 L HA -0.211 4.128 4.340 -0.003 0.000 0.212 84 L C 2.342 179.277 176.870 0.110 0.000 1.075 84 L CA 2.222 57.127 54.840 0.109 0.000 0.752 84 L CB -1.254 40.869 42.059 0.106 0.000 0.891 84 L HN 0.408 nan 8.230 nan 0.000 0.432 85 F N 1.224 121.197 119.950 0.038 0.000 2.065 85 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 85 F C 2.532 178.361 175.800 0.048 0.000 1.112 85 F CA 1.769 59.794 58.000 0.040 0.000 1.212 85 F CB -0.055 38.978 39.000 0.055 0.000 0.975 85 F HN 0.128 nan 8.300 nan 0.000 0.476 86 E N 0.634 120.933 120.200 0.166 0.000 2.077 86 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 86 E C 2.498 179.011 176.600 -0.146 0.000 0.989 86 E CA 1.593 58.067 56.400 0.122 0.000 0.800 86 E CB -0.654 29.227 29.700 0.301 0.000 0.746 86 E HN 0.523 nan 8.360 nan 0.000 0.452 87 I N 1.228 121.737 120.570 -0.102 0.000 2.151 87 I HA -0.333 3.836 4.170 -0.003 0.000 0.243 87 I C 1.793 177.742 176.117 -0.281 0.000 1.080 87 I CA 1.413 62.607 61.300 -0.176 0.000 1.339 87 I CB -0.391 37.572 38.000 -0.062 0.000 1.039 87 I HN 0.109 nan 8.210 nan 0.000 0.409 88 N N 0.452 119.000 118.700 -0.253 0.000 2.270 88 N HA -0.049 4.690 4.740 -0.003 0.000 0.181 88 N C 1.936 177.208 175.510 -0.397 0.000 1.016 88 N CA 0.962 53.843 53.050 -0.281 0.000 0.870 88 N CB -0.117 38.241 38.487 -0.215 0.000 0.979 88 N HN 0.314 nan 8.380 nan 0.000 0.431 89 A N 0.274 122.798 122.820 -0.493 0.000 1.877 89 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 89 A C 2.463 179.620 177.584 -0.713 0.000 1.186 89 A CA 1.257 53.025 52.037 -0.448 0.000 0.620 89 A CB -1.223 17.638 19.000 -0.232 0.000 0.822 89 A HN 0.539 nan 8.150 nan 0.000 0.443 90 C N -0.773 117.778 119.300 -1.248 0.000 2.453 90 C HA -0.005 4.453 4.460 -0.003 0.000 0.277 90 C C 2.791 177.233 174.990 -0.913 0.000 1.262 90 C CA 1.169 59.082 59.018 -1.842 0.000 1.718 90 C CB -1.329 25.329 27.740 -1.803 0.000 2.031 90 C HN 0.649 nan 8.230 nan 0.000 0.480 91 R N 0.332 120.479 120.500 -0.589 0.000 2.103 91 R HA -0.180 4.158 4.340 -0.003 0.000 0.242 91 R C 2.278 178.390 176.300 -0.313 0.000 1.142 91 R CA 2.030 57.914 56.100 -0.360 0.000 0.960 91 R CB -0.199 29.951 30.300 -0.250 0.000 0.858 91 R HN 0.539 nan 8.270 nan 0.000 0.439 92 K N -0.628 119.578 120.400 -0.322 0.000 2.103 92 K HA -0.006 4.313 4.320 -0.003 0.000 0.204 92 K C 1.845 178.311 176.600 -0.223 0.000 1.052 92 K CA 1.202 57.353 56.287 -0.226 0.000 0.945 92 K CB 0.096 32.482 32.500 -0.190 0.000 0.722 92 K HN 0.153 nan 8.250 nan 0.000 0.443 93 A N 0.479 123.107 122.820 -0.320 0.000 2.067 93 A HA 0.009 4.328 4.320 -0.003 0.000 0.217 93 A C 0.725 178.100 177.584 -0.349 0.000 1.156 93 A CA 0.837 52.716 52.037 -0.262 0.000 0.683 93 A CB 0.213 19.108 19.000 -0.174 0.000 0.808 93 A HN 0.039 nan 8.150 nan 0.000 0.455 94 R N -0.202 120.029 120.500 -0.449 0.000 2.701 94 R HA 0.147 4.485 4.340 -0.003 0.000 0.281 94 R C 0.750 176.956 176.300 -0.158 0.000 1.367 94 R CA 0.697 56.532 56.100 -0.442 0.000 1.510 94 R CB -0.454 29.302 30.300 -0.908 0.000 1.306 94 R HN 0.505 nan 8.270 nan 0.000 0.682 95 S N 0.509 116.148 115.700 -0.101 0.000 2.419 95 S HA -0.156 4.313 4.470 -0.003 0.000 0.233 95 S C 1.114 175.693 174.600 -0.036 0.000 1.016 95 S CA 1.130 59.283 58.200 -0.078 0.000 0.974 95 S CB -0.178 62.977 63.200 -0.075 0.000 0.786 95 S HN 0.440 nan 8.310 nan 0.000 0.492 96 N N 0.535 119.280 118.700 0.075 0.000 2.376 96 N HA 0.294 5.032 4.740 -0.003 0.000 0.249 96 N C -0.948 174.527 175.510 -0.057 0.000 1.140 96 N CA -0.453 52.602 53.050 0.008 0.000 0.870 96 N CB -0.604 37.924 38.487 0.068 0.000 1.124 96 N HN 0.342 nan 8.380 nan 0.000 0.505 97 F N -0.293 119.505 119.950 -0.254 0.000 2.611 97 F HA 0.440 4.966 4.527 -0.002 0.000 0.324 97 F C -0.228 175.384 175.800 -0.314 0.000 1.061 97 F CA -1.341 56.528 58.000 -0.218 0.000 0.954 97 F CB 0.981 39.972 39.000 -0.015 0.000 1.301 97 F HN -0.181 nan 8.300 nan 0.000 0.482 98 Y N 2.187 122.444 120.300 -0.073 0.000 2.316 98 Y HA 0.555 5.103 4.550 -0.003 0.000 0.331 98 Y C -0.100 175.909 175.900 0.182 0.000 1.083 98 Y CA -0.098 57.957 58.100 -0.075 0.000 1.206 98 Y CB 0.773 39.054 38.460 -0.298 0.000 1.195 98 Y HN 0.175 nan 8.280 nan 0.000 0.497 99 I N 5.094 125.888 120.570 0.373 0.000 2.465 99 I HA 0.424 4.593 4.170 -0.003 0.000 0.291 99 I C -0.916 175.386 176.117 0.308 0.000 1.014 99 I CA -0.979 60.541 61.300 0.367 0.000 1.093 99 I CB 1.900 39.967 38.000 0.112 0.000 1.267 99 I HN 0.512 nan 8.210 nan 0.000 0.431 100 K N 4.712 125.249 120.400 0.228 0.000 2.443 100 K HA 0.814 5.132 4.320 -0.003 0.000 0.251 100 K C -1.674 174.781 176.600 -0.241 0.000 0.972 100 K CA -0.864 55.370 56.287 -0.088 0.000 0.833 100 K CB 2.647 34.979 32.500 -0.280 0.000 1.317 100 K HN 0.278 nan 8.250 nan 0.000 0.441 101 V N 2.037 121.628 119.914 -0.538 0.000 2.417 101 V HA 0.325 4.444 4.120 -0.003 0.000 0.291 101 V C -0.740 175.099 176.094 -0.425 0.000 1.024 101 V CA -0.809 61.172 62.300 -0.532 0.000 0.861 101 V CB 1.540 32.859 31.823 -0.842 0.000 0.985 101 V HN 0.582 nan 8.190 nan 0.000 0.436 102 V N 3.710 123.510 119.914 -0.189 0.000 2.459 102 V HA 0.725 4.844 4.120 -0.003 0.000 0.295 102 V C 0.620 176.729 176.094 0.025 0.000 1.029 102 V CA -0.379 61.871 62.300 -0.084 0.000 0.874 102 V CB 1.928 33.695 31.823 -0.093 0.000 0.985 102 V HN 0.946 nan 8.190 nan 0.000 0.438 103 G N 3.496 112.352 108.800 0.092 0.000 2.384 103 G HA2 0.564 4.522 3.960 -0.003 0.000 0.316 103 G HA3 0.564 4.522 3.960 -0.003 0.000 0.316 103 G C -1.230 173.753 174.900 0.139 0.000 1.160 103 G CA -0.302 44.873 45.100 0.126 0.000 0.936 103 G HN 0.481 nan 8.290 nan 0.000 0.455 104 F N 3.292 123.243 119.950 0.001 0.000 2.420 104 F HA 0.651 5.176 4.527 -0.003 0.000 0.342 104 F C 0.386 176.201 175.800 0.025 0.000 1.113 104 F CA -0.835 57.171 58.000 0.010 0.000 1.059 104 F CB 2.154 41.158 39.000 0.008 0.000 1.128 104 F HN 0.386 nan 8.300 nan 0.000 0.475 105 S N 3.528 118.731 115.700 -0.829 0.000 2.489 105 S HA 0.454 4.922 4.470 -0.003 0.000 0.291 105 S C -0.552 173.586 174.600 -0.769 0.000 1.151 105 S CA -0.593 57.269 58.200 -0.564 0.000 1.082 105 S CB 0.783 63.771 63.200 -0.353 0.000 1.019 105 S HN 0.623 nan 8.310 nan 0.000 0.492 106 S N 4.193 119.737 115.700 -0.260 0.000 3.170 106 S HA 0.297 4.766 4.470 -0.003 0.000 0.257 106 S C 1.535 176.105 174.600 -0.051 0.000 1.284 106 S CA -0.237 57.929 58.200 -0.056 0.000 0.973 106 S CB 0.171 63.453 63.200 0.138 0.000 1.330 106 S HN 1.059 nan 8.310 nan 0.000 0.493 107 G N 2.109 110.898 108.800 -0.019 0.000 5.694 107 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.221 107 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.221 107 G C 0.771 175.654 174.900 -0.029 0.000 0.992 107 G CA 1.418 46.508 45.100 -0.018 0.000 0.491 107 G HN 0.589 nan 8.290 nan 0.000 0.930 108 I N -1.086 119.452 120.570 -0.053 0.000 3.578 108 I HA 0.204 4.373 4.170 -0.003 0.000 0.238 108 I C 1.310 177.369 176.117 -0.096 0.000 1.080 108 I CA 0.177 61.424 61.300 -0.088 0.000 1.538 108 I CB -0.532 37.384 38.000 -0.141 0.000 1.477 108 I HN 0.231 nan 8.210 nan 0.000 0.464 109 E N 1.059 121.162 120.200 -0.163 0.000 2.238 109 E HA -0.213 4.136 4.350 -0.003 0.000 0.219 109 E C -0.106 176.506 176.600 0.021 0.000 1.275 109 E CA 0.581 56.932 56.400 -0.081 0.000 0.714 109 E CB -1.079 28.685 29.700 0.106 0.000 1.154 109 E HN 0.328 nan 8.360 nan 0.000 0.363 110 S N -1.539 113.967 115.700 -0.324 0.000 2.672 110 S HA 0.412 4.881 4.470 -0.003 0.000 0.271 110 S C -0.507 174.004 174.600 -0.148 0.000 1.171 110 S CA -0.473 57.747 58.200 0.032 0.000 0.817 110 S CB 1.878 65.102 63.200 0.040 0.000 1.150 110 S HN 0.072 nan 8.310 nan 0.000 0.478 111 T N 2.383 117.006 114.554 0.115 0.000 2.916 111 T HA 0.357 4.705 4.350 -0.003 0.000 0.303 111 T C 1.031 175.724 174.700 -0.013 0.000 1.025 111 T CA 0.317 62.468 62.100 0.084 0.000 1.142 111 T CB 0.064 68.976 68.868 0.073 0.000 0.947 111 T HN 0.645 nan 8.240 nan 0.000 0.544 112 I N 0.507 121.072 120.570 -0.008 0.000 4.225 112 I HA 0.624 4.793 4.170 -0.003 0.000 0.327 112 I C -0.094 176.058 176.117 0.059 0.000 1.422 112 I CA -0.221 61.081 61.300 0.003 0.000 1.150 112 I CB 0.498 38.488 38.000 -0.016 0.000 1.192 112 I HN 0.470 nan 8.210 nan 0.000 0.440 113 I N 0.236 120.851 120.570 0.074 0.000 2.771 113 I HA 0.448 4.616 4.170 -0.003 0.000 0.291 113 I C -1.800 174.383 176.117 0.109 0.000 1.527 113 I CA -0.203 61.166 61.300 0.113 0.000 1.024 113 I CB 2.192 40.342 38.000 0.249 0.000 1.388 113 I HN 0.013 nan 8.210 nan 0.000 0.447 114 S N 6.854 122.609 115.700 0.092 0.000 2.614 114 S HA 0.652 5.121 4.470 -0.003 0.000 0.259 114 S C -1.325 173.315 174.600 0.066 0.000 1.118 114 S CA -0.499 57.700 58.200 -0.001 0.000 1.065 114 S CB 0.492 63.623 63.200 -0.115 0.000 1.121 114 S HN 0.506 nan 8.310 nan 0.000 0.458 115 F N 3.095 123.028 119.950 -0.029 0.000 2.611 115 F HA 0.782 5.307 4.527 -0.003 0.000 0.324 115 F C -0.752 175.101 175.800 0.088 0.000 1.061 115 F CA -1.560 56.464 58.000 0.039 0.000 0.954 115 F CB 0.567 39.681 39.000 0.189 0.000 1.301 115 F HN 0.183 nan 8.300 nan 0.000 0.482 116 I N 2.995 123.718 120.570 0.256 0.000 2.371 116 I HA 0.211 4.379 4.170 -0.003 0.000 0.290 116 I C 0.737 176.990 176.117 0.227 0.000 1.028 116 I CA -0.573 60.851 61.300 0.207 0.000 1.345 116 I CB 1.296 39.457 38.000 0.269 0.000 1.407 116 I HN 0.790 nan 8.210 nan 0.000 0.501 117 V N 2.599 122.586 119.914 0.122 0.000 3.085 117 V HA 0.486 4.604 4.120 -0.003 0.000 0.345 117 V C 0.189 176.316 176.094 0.055 0.000 1.397 117 V CA -0.276 62.091 62.300 0.112 0.000 1.165 117 V CB -0.298 31.560 31.823 0.059 0.000 1.153 117 V HN 0.902 nan 8.190 nan 0.000 0.495 118 N N 1.144 119.880 118.700 0.060 0.000 4.251 118 N HA 0.300 5.039 4.740 -0.003 0.000 0.189 118 N C -1.597 173.866 175.510 -0.078 0.000 1.037 118 N CA -0.382 52.658 53.050 -0.017 0.000 1.139 118 N CB 2.093 40.549 38.487 -0.052 0.000 1.614 118 N HN 0.441 nan 8.380 nan 0.000 0.802 119 R N 2.043 122.435 120.500 -0.181 0.000 2.744 119 R HA 0.597 4.936 4.340 -0.003 0.000 0.279 119 R C -2.321 173.693 176.300 -0.477 0.000 0.977 119 R CA -1.418 54.419 56.100 -0.438 0.000 0.906 119 R CB 2.058 32.216 30.300 -0.236 0.000 1.197 119 R HN 0.374 nan 8.270 nan 0.000 0.463 120 P HA 0.059 nan 4.420 nan 0.000 0.272 120 P C -0.409 176.747 177.300 -0.238 0.000 1.230 120 P CA -0.260 62.540 63.100 -0.500 0.000 0.788 120 P CB 0.881 32.079 31.700 -0.837 0.000 0.949 121 K N -0.416 119.930 120.400 -0.090 0.000 2.103 121 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 121 K C 1.203 177.853 176.600 0.084 0.000 1.048 121 K CA 1.320 57.605 56.287 -0.004 0.000 0.930 121 K CB -0.169 32.344 32.500 0.022 0.000 0.716 121 K HN 0.585 nan 8.250 nan 0.000 0.444 122 H N 0.101 119.178 119.070 0.011 0.000 2.759 122 H HA 0.197 4.751 4.556 -0.003 0.000 0.354 122 H C -1.646 173.762 175.328 0.134 0.000 1.074 122 H CA -0.538 55.538 56.048 0.046 0.000 1.226 122 H CB 2.037 31.817 29.762 0.030 0.000 1.648 122 H HN -0.143 nan 8.280 nan 0.000 0.529 123 E N 6.137 126.068 120.200 -0.448 0.000 2.101 123 E HA 0.312 4.660 4.350 -0.003 0.000 0.260 123 E C -2.115 174.226 176.600 -0.431 0.000 0.897 123 E CA -2.613 53.654 56.400 -0.222 0.000 0.744 123 E CB 1.611 31.305 29.700 -0.011 0.000 1.140 123 E HN 0.452 nan 8.360 nan 0.000 0.419 124 P HA 0.017 nan 4.420 nan 0.000 0.219 124 P C 0.172 177.455 177.300 -0.028 0.000 1.146 124 P CA 1.388 64.399 63.100 -0.149 0.000 0.808 124 P CB 0.168 31.838 31.700 -0.051 0.000 0.779 125 G N -2.066 106.682 108.800 -0.087 0.000 2.512 125 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.210 125 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.210 125 G C -0.927 173.844 174.900 -0.216 0.000 1.295 125 G CA -0.858 44.183 45.100 -0.098 0.000 0.934 125 G HN 0.086 nan 8.290 nan 0.000 0.554 126 F N 0.512 120.529 119.950 0.112 0.000 2.556 126 F HA 0.691 5.216 4.527 -0.003 0.000 0.327 126 F C 0.446 176.153 175.800 -0.155 0.000 1.059 126 F CA -0.723 57.221 58.000 -0.093 0.000 0.953 126 F CB 2.140 41.065 39.000 -0.126 0.000 1.227 126 F HN 0.658 nan 8.300 nan 0.000 0.478 127 N N 1.072 119.656 118.700 -0.193 0.000 2.456 127 N HA 0.556 5.294 4.740 -0.003 0.000 0.296 127 N C -1.919 173.635 175.510 0.073 0.000 1.102 127 N CA -0.461 52.511 53.050 -0.131 0.000 0.924 127 N CB 1.495 39.828 38.487 -0.258 0.000 1.186 127 N HN 0.574 nan 8.380 nan 0.000 0.492 128 L N 3.078 124.369 121.223 0.113 0.000 2.372 128 L HA 0.541 4.879 4.340 -0.003 0.000 0.273 128 L C -1.336 175.621 176.870 0.144 0.000 0.989 128 L CA -0.448 54.466 54.840 0.124 0.000 0.841 128 L CB 1.045 43.173 42.059 0.116 0.000 1.225 128 L HN 0.505 nan 8.230 nan 0.000 0.414 129 M N 4.934 124.622 119.600 0.147 0.000 2.144 129 M HA 0.421 4.899 4.480 -0.003 0.000 0.356 129 M C -0.254 176.103 176.300 0.095 0.000 1.217 129 M CA 0.089 55.454 55.300 0.110 0.000 1.087 129 M CB 0.944 33.598 32.600 0.090 0.000 1.609 129 M HN 0.460 nan 8.290 nan 0.000 0.467 130 R N 2.192 122.711 120.500 0.031 0.000 2.332 130 R HA 0.258 4.597 4.340 -0.003 0.000 0.306 130 R C -0.271 175.963 176.300 -0.111 0.000 1.117 130 R CA -0.351 55.696 56.100 -0.088 0.000 1.108 130 R CB 1.329 31.607 30.300 -0.036 0.000 1.126 130 R HN 0.613 nan 8.270 nan 0.000 0.548 131 Q N 2.976 122.688 119.800 -0.146 0.000 2.296 131 Q HA 0.090 4.428 4.340 -0.003 0.000 0.257 131 Q C -0.785 175.137 176.000 -0.130 0.000 0.942 131 Q CA -0.166 55.576 55.803 -0.102 0.000 0.939 131 Q CB 0.986 29.681 28.738 -0.072 0.000 1.198 131 Q HN 0.459 nan 8.270 nan 0.000 0.429 132 E N 3.758 123.904 120.200 -0.090 0.000 2.217 132 E HA 0.008 4.356 4.350 -0.003 0.000 0.279 132 E C -0.825 175.736 176.600 -0.064 0.000 1.068 132 E CA -0.022 56.329 56.400 -0.082 0.000 0.882 132 E CB 0.936 30.603 29.700 -0.055 0.000 1.039 132 E HN 0.575 nan 8.360 nan 0.000 0.418 133 D N 2.335 122.693 120.400 -0.069 0.000 2.463 133 D HA 0.130 4.769 4.640 -0.003 0.000 0.247 133 D C -0.445 175.835 176.300 -0.033 0.000 1.240 133 D CA -0.361 53.610 54.000 -0.048 0.000 1.151 133 D CB 0.668 41.438 40.800 -0.051 0.000 1.180 133 D HN 0.086 nan 8.370 nan 0.000 0.532 134 K N 0.312 120.696 120.400 -0.025 0.000 2.368 134 K HA 0.280 4.599 4.320 -0.003 0.000 0.282 134 K C 0.503 177.093 176.600 -0.016 0.000 1.035 134 K CA -0.010 56.267 56.287 -0.017 0.000 0.973 134 K CB 1.037 33.531 32.500 -0.011 0.000 0.957 134 K HN 0.371 nan 8.250 nan 0.000 0.474 135 S N 1.626 117.319 115.700 -0.012 0.000 4.138 135 S HA -0.237 4.232 4.470 -0.003 0.000 0.574 135 S C 0.875 175.468 174.600 -0.012 0.000 1.895 135 S CA 1.354 59.548 58.200 -0.009 0.000 4.239 135 S CB -0.578 62.620 63.200 -0.005 0.000 0.264 135 S HN 0.715 nan 8.310 nan 0.000 0.489 136 R N 1.835 122.330 120.500 -0.009 0.000 2.393 136 R HA 0.448 4.787 4.340 -0.003 0.000 0.244 136 R C 0.113 176.403 176.300 -0.017 0.000 0.920 136 R CA 0.034 56.129 56.100 -0.009 0.000 1.076 136 R CB -0.360 29.942 30.300 0.002 0.000 1.119 136 R HN 0.389 nan 8.270 nan 0.000 0.524 137 S N 0.895 116.581 115.700 -0.023 0.000 2.564 137 S HA 0.375 4.844 4.470 -0.003 0.000 0.278 137 S C 0.417 174.961 174.600 -0.093 0.000 1.333 137 S CA -0.068 58.111 58.200 -0.035 0.000 1.048 137 S CB 1.025 64.212 63.200 -0.022 0.000 0.900 137 S HN 0.090 nan 8.310 nan 0.000 0.505 138 I N 2.794 123.267 120.570 -0.161 0.000 2.466 138 I HA 0.306 4.474 4.170 -0.003 0.000 0.289 138 I C -0.315 175.552 176.117 -0.417 0.000 1.026 138 I CA -0.777 60.299 61.300 -0.373 0.000 1.078 138 I CB 1.638 39.219 38.000 -0.698 0.000 1.249 138 I HN 0.298 nan 8.210 nan 0.000 0.429 139 K N 6.742 126.964 120.400 -0.297 0.000 2.267 139 K HA 0.372 4.691 4.320 -0.003 0.000 0.282 139 K C -1.185 175.304 176.600 -0.184 0.000 1.078 139 K CA -0.414 55.783 56.287 -0.150 0.000 0.903 139 K CB 0.865 33.325 32.500 -0.067 0.000 1.111 139 K HN 0.368 nan 8.250 nan 0.000 0.475 140 Y N 0.492 120.800 120.300 0.014 0.000 2.320 140 Y HA 0.206 4.755 4.550 -0.003 0.000 0.324 140 Y C 0.820 176.736 175.900 0.027 0.000 1.190 140 Y CA -0.181 57.929 58.100 0.016 0.000 1.215 140 Y CB 1.623 40.086 38.460 0.006 0.000 1.221 140 Y HN 0.326 nan 8.280 nan 0.000 0.486 141 T N 4.434 119.113 114.554 0.207 0.000 2.881 141 T HA 0.503 4.851 4.350 -0.003 0.000 0.291 141 T C -0.629 174.162 174.700 0.152 0.000 0.990 141 T CA -0.574 61.622 62.100 0.160 0.000 0.976 141 T CB 0.533 69.475 68.868 0.123 0.000 0.970 141 T HN 0.373 nan 8.240 nan 0.000 0.438 142 I N 3.562 124.208 120.570 0.127 0.000 2.359 142 I HA 0.409 4.578 4.170 -0.003 0.000 0.294 142 I C -0.082 176.110 176.117 0.125 0.000 0.987 142 I CA -0.673 60.630 61.300 0.006 0.000 1.225 142 I CB 0.988 38.808 38.000 -0.300 0.000 1.366 142 I HN 0.530 nan 8.210 nan 0.000 0.466 143 H N 4.788 123.878 119.070 0.033 0.000 2.856 143 H HA 0.276 4.831 4.556 -0.002 0.000 0.355 143 H C -0.842 174.480 175.328 -0.010 0.000 1.079 143 H CA -0.548 55.506 56.048 0.009 0.000 1.240 143 H CB 2.268 31.917 29.762 -0.187 0.000 1.701 143 H HN 0.640 nan 8.280 nan 0.000 0.527 144 S N 3.547 119.131 115.700 -0.195 0.000 2.564 144 S HA 0.049 4.517 4.470 -0.003 0.000 0.278 144 S C 0.959 175.387 174.600 -0.287 0.000 1.333 144 S CA -0.411 57.565 58.200 -0.374 0.000 1.048 144 S CB 0.533 63.418 63.200 -0.525 0.000 0.900 144 S HN 0.588 nan 8.310 nan 0.000 0.505 145 Y N 1.220 121.507 120.300 -0.023 0.000 2.165 145 Y HA -0.100 4.448 4.550 -0.003 0.000 0.286 145 Y C 2.638 178.571 175.900 0.056 0.000 1.155 145 Y CA 1.659 59.869 58.100 0.184 0.000 1.164 145 Y CB -0.205 38.297 38.460 0.068 0.000 0.978 145 Y HN 0.634 nan 8.280 nan 0.000 0.513 146 E N -0.331 119.831 120.200 -0.065 0.000 2.153 146 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 146 E C 2.153 178.669 176.600 -0.141 0.000 0.988 146 E CA 1.135 57.392 56.400 -0.238 0.000 0.811 146 E CB -0.415 28.865 29.700 -0.700 0.000 0.746 146 E HN 0.301 nan 8.360 nan 0.000 0.466 147 S N 0.156 115.749 115.700 -0.179 0.000 2.547 147 S HA -0.057 4.411 4.470 -0.003 0.000 0.235 147 S C 1.346 175.951 174.600 0.008 0.000 0.980 147 S CA 0.219 58.313 58.200 -0.177 0.000 0.941 147 S CB -0.241 62.677 63.200 -0.471 0.000 0.763 147 S HN 0.349 nan 8.310 nan 0.000 0.532 148 Y N 1.443 121.839 120.300 0.160 0.000 2.544 148 Y HA 0.120 4.669 4.550 -0.001 0.000 0.286 148 Y C 0.902 176.840 175.900 0.063 0.000 1.141 148 Y CA 0.227 58.412 58.100 0.142 0.000 1.299 148 Y CB 0.210 38.738 38.460 0.114 0.000 1.030 148 Y HN 0.105 nan 8.280 nan 0.000 0.543 149 K N 0.990 121.479 120.400 0.149 0.000 2.166 149 K HA 0.293 4.612 4.320 -0.003 0.000 0.245 149 K C -2.698 173.927 176.600 0.043 0.000 0.967 149 K CA -2.239 54.094 56.287 0.076 0.000 0.863 149 K CB 0.555 33.070 32.500 0.026 0.000 1.107 149 K HN -0.233 nan 8.250 nan 0.000 0.436 150 P HA 0.009 nan 4.420 nan 0.000 0.271 150 P C -0.148 177.167 177.300 0.026 0.000 1.216 150 P CA 0.119 63.241 63.100 0.037 0.000 0.776 150 P CB 0.866 32.591 31.700 0.041 0.000 0.881 151 E N 1.719 121.941 120.200 0.036 0.000 2.095 151 E HA -0.281 4.068 4.350 -0.003 0.000 0.212 151 E C 1.344 177.979 176.600 0.058 0.000 1.044 151 E CA 2.181 58.606 56.400 0.043 0.000 0.857 151 E CB -0.326 29.439 29.700 0.109 0.000 0.764 151 E HN 0.650 nan 8.360 nan 0.000 0.462 152 D N 0.171 120.626 120.400 0.092 0.000 2.389 152 D HA -0.184 4.455 4.640 -0.003 0.000 0.221 152 D C 0.767 177.105 176.300 0.063 0.000 0.974 152 D CA 0.888 54.949 54.000 0.102 0.000 0.923 152 D CB -0.186 40.670 40.800 0.094 0.000 0.892 152 D HN 0.337 nan 8.370 nan 0.000 0.518 153 E N -0.302 119.917 120.200 0.031 0.000 2.548 153 E HA 0.158 4.506 4.350 -0.003 0.000 0.206 153 E C 0.036 176.620 176.600 -0.027 0.000 1.005 153 E CA -0.383 56.023 56.400 0.010 0.000 0.951 153 E CB 0.737 30.443 29.700 0.009 0.000 1.035 153 E HN 0.189 nan 8.360 nan 0.000 0.470 154 R N 0.458 120.929 120.500 -0.049 0.000 2.459 154 R HA 0.328 4.667 4.340 -0.003 0.000 0.281 154 R C -0.475 175.801 176.300 -0.039 0.000 1.050 154 R CA -0.551 55.468 56.100 -0.134 0.000 1.055 154 R CB 0.520 30.721 30.300 -0.165 0.000 1.045 154 R HN -0.022 nan 8.270 nan 0.000 0.495 155 Y N 0.000 120.243 120.300 -0.095 0.000 2.660 155 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 155 Y CA 0.000 58.050 58.100 -0.083 0.000 1.940 155 Y CB 0.000 38.369 38.460 -0.151 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758