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 1p0z_1_C DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.563 176.600 -0.062 0.000 1.382 5 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 5 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 6 E N 0.784 120.956 120.200 -0.046 0.000 2.376 6 E HA 0.470 4.820 4.350 0.000 0.000 0.266 6 E C -0.096 176.480 176.600 -0.040 0.000 1.009 6 E CA 0.093 56.469 56.400 -0.039 0.000 0.902 6 E CB 1.007 30.693 29.700 -0.025 0.000 0.972 6 E HN 0.416 nan 8.360 nan 0.000 0.439 7 R N 1.574 122.047 120.500 -0.045 0.000 2.807 7 R HA 0.524 4.864 4.340 0.000 0.000 0.276 7 R C -0.766 175.498 176.300 -0.060 0.000 0.979 7 R CA -1.086 54.997 56.100 -0.028 0.000 0.928 7 R CB 1.399 31.684 30.300 -0.025 0.000 1.191 7 R HN 0.190 nan 8.270 nan 0.000 0.471 8 L N 3.175 124.385 121.223 -0.022 0.000 2.433 8 L HA 0.318 4.658 4.340 0.000 0.000 0.256 8 L C -0.842 176.011 176.870 -0.028 0.000 1.063 8 L CA -0.116 54.670 54.840 -0.089 0.000 0.922 8 L CB 0.091 42.168 42.059 0.030 0.000 1.238 8 L HN 0.646 nan 8.230 nan 0.000 0.466 9 H N 3.095 122.214 119.070 0.082 0.000 2.496 9 H HA -0.294 4.262 4.556 0.000 0.000 0.323 9 H C 0.770 176.119 175.328 0.036 0.000 1.054 9 H CA 1.297 57.380 56.048 0.058 0.000 1.095 9 H CB -1.316 28.460 29.762 0.024 0.000 1.595 9 H HN 0.784 nan 8.280 nan 0.000 0.388 10 Y N 1.368 121.669 120.300 0.001 0.000 2.081 10 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 10 Y C 2.335 178.219 175.900 -0.026 0.000 1.163 10 Y CA 2.554 60.646 58.100 -0.012 0.000 1.135 10 Y CB 0.055 38.499 38.460 -0.027 0.000 0.970 10 Y HN 0.463 nan 8.280 nan 0.000 0.498 11 Q N -0.927 118.813 119.800 -0.100 0.000 2.124 11 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 11 Q C 2.343 178.181 176.000 -0.270 0.000 0.977 11 Q CA 1.776 57.452 55.803 -0.212 0.000 0.850 11 Q CB -0.251 28.447 28.738 -0.066 0.000 0.901 11 Q HN 0.422 nan 8.270 nan 0.000 0.429 12 V N 0.284 120.063 119.914 -0.225 0.000 2.343 12 V HA -0.195 3.926 4.120 0.000 0.000 0.247 12 V C 2.245 178.091 176.094 -0.413 0.000 1.051 12 V CA 2.004 64.054 62.300 -0.416 0.000 1.036 12 V CB -1.074 30.532 31.823 -0.361 0.000 0.654 12 V HN 0.507 nan 8.190 nan 0.000 0.451 13 G N -1.051 107.594 108.800 -0.259 0.000 2.422 13 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 13 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 13 G C 1.492 176.245 174.900 -0.244 0.000 1.146 13 G CA 0.495 45.475 45.100 -0.200 0.000 0.769 13 G HN 0.448 nan 8.290 nan 0.000 0.547 14 Q N 0.127 119.707 119.800 -0.368 0.000 2.119 14 Q HA 0.029 4.369 4.340 0.000 0.000 0.201 14 Q C 2.757 178.633 176.000 -0.207 0.000 0.972 14 Q CA 0.594 56.208 55.803 -0.316 0.000 0.847 14 Q CB -0.344 28.126 28.738 -0.447 0.000 0.903 14 Q HN 0.313 nan 8.270 nan 0.000 0.433 15 R N 0.343 120.705 120.500 -0.231 0.000 2.081 15 R HA -0.042 4.298 4.340 0.000 0.000 0.235 15 R C 2.099 178.353 176.300 -0.077 0.000 1.131 15 R CA 1.276 57.280 56.100 -0.160 0.000 0.960 15 R CB -0.587 29.579 30.300 -0.223 0.000 0.856 15 R HN 0.257 nan 8.270 nan 0.000 0.436 16 A N 1.034 123.799 122.820 -0.091 0.000 1.902 16 A HA -0.159 4.161 4.320 0.000 0.000 0.217 16 A C 2.160 179.729 177.584 -0.026 0.000 1.181 16 A CA 1.119 53.187 52.037 0.051 0.000 0.623 16 A CB -0.536 18.503 19.000 0.065 0.000 0.818 16 A HN 0.237 nan 8.150 nan 0.000 0.443 17 L N 0.085 121.265 121.223 -0.071 0.000 2.046 17 L HA -0.088 4.252 4.340 0.000 0.000 0.208 17 L C 2.224 179.059 176.870 -0.059 0.000 1.077 17 L CA 1.648 56.443 54.840 -0.076 0.000 0.747 17 L CB -0.482 41.529 42.059 -0.079 0.000 0.896 17 L HN 0.441 nan 8.230 nan 0.000 0.432 18 I N -0.774 119.762 120.570 -0.056 0.000 2.163 18 I HA -0.367 3.803 4.170 0.000 0.000 0.243 18 I C 2.513 178.614 176.117 -0.028 0.000 1.085 18 I CA 1.590 62.867 61.300 -0.039 0.000 1.347 18 I CB -0.343 37.633 38.000 -0.041 0.000 1.044 18 I HN 0.436 nan 8.210 nan 0.000 0.408 19 Q N 0.349 120.137 119.800 -0.021 0.000 2.119 19 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 19 Q C 2.439 178.422 176.000 -0.028 0.000 0.972 19 Q CA 1.584 57.379 55.803 -0.013 0.000 0.847 19 Q CB -0.226 28.513 28.738 0.002 0.000 0.903 19 Q HN 0.570 nan 8.270 nan 0.000 0.433 20 A N 0.613 123.408 122.820 -0.041 0.000 1.969 20 A HA -0.142 4.179 4.320 0.000 0.000 0.218 20 A C 2.006 179.562 177.584 -0.047 0.000 1.169 20 A CA 1.153 53.158 52.037 -0.053 0.000 0.635 20 A CB -0.373 18.580 19.000 -0.078 0.000 0.810 20 A HN 0.277 nan 8.150 nan 0.000 0.445 21 M N -1.104 118.471 119.600 -0.043 0.000 2.254 21 M HA -0.159 4.321 4.480 0.000 0.000 0.265 21 M C 2.368 178.654 176.300 -0.023 0.000 1.066 21 M CA 1.259 56.540 55.300 -0.032 0.000 1.123 21 M CB -0.354 32.230 32.600 -0.026 0.000 1.388 21 M HN 0.497 nan 8.290 nan 0.000 0.425 22 Q N 0.480 120.268 119.800 -0.021 0.000 2.046 22 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 22 Q C 2.017 178.005 176.000 -0.020 0.000 0.975 22 Q CA 1.275 57.069 55.803 -0.015 0.000 0.836 22 Q CB -0.080 28.653 28.738 -0.008 0.000 0.896 22 Q HN 0.528 nan 8.270 nan 0.000 0.428 23 I N 0.838 121.392 120.570 -0.027 0.000 2.252 23 I HA -0.252 3.918 4.170 0.000 0.000 0.245 23 I C 2.534 178.630 176.117 -0.035 0.000 1.102 23 I CA 1.281 62.559 61.300 -0.036 0.000 1.385 23 I CB -0.375 37.595 38.000 -0.049 0.000 1.064 23 I HN 0.215 nan 8.210 nan 0.000 0.414 24 S N 1.148 116.830 115.700 -0.031 0.000 2.447 24 S HA -0.048 4.422 4.470 0.000 0.000 0.233 24 S C 1.918 176.507 174.600 -0.017 0.000 1.006 24 S CA 0.801 58.986 58.200 -0.024 0.000 0.957 24 S CB -0.305 62.881 63.200 -0.023 0.000 0.773 24 S HN 0.399 nan 8.310 nan 0.000 0.507 25 A N 0.678 123.488 122.820 -0.017 0.000 2.275 25 A HA 0.502 4.822 4.320 0.000 0.000 0.212 25 A C 0.907 178.483 177.584 -0.013 0.000 1.201 25 A CA -0.358 51.672 52.037 -0.012 0.000 0.843 25 A CB -0.501 18.493 19.000 -0.010 0.000 0.873 25 A HN 0.571 nan 8.150 nan 0.000 0.492 26 M N 0.793 120.382 119.600 -0.019 0.000 2.268 26 M HA 0.097 4.577 4.480 0.000 0.000 0.349 26 M C -1.652 174.638 176.300 -0.018 0.000 1.485 26 M CA -1.261 54.026 55.300 -0.020 0.000 1.094 26 M CB 0.673 33.256 32.600 -0.029 0.000 1.843 26 M HN -0.035 nan 8.290 nan 0.000 0.460 27 P HA -0.193 nan 4.420 nan 0.000 0.216 27 P C 0.530 177.822 177.300 -0.014 0.000 1.150 27 P CA 1.314 64.407 63.100 -0.012 0.000 0.843 27 P CB 0.202 31.895 31.700 -0.011 0.000 0.787 28 E N -1.007 119.182 120.200 -0.018 0.000 2.150 28 E HA -0.132 4.218 4.350 0.000 0.000 0.193 28 E C 1.803 178.391 176.600 -0.021 0.000 0.985 28 E CA 0.682 57.070 56.400 -0.020 0.000 0.814 28 E CB -1.181 28.504 29.700 -0.025 0.000 0.752 28 E HN 0.176 nan 8.360 nan 0.000 0.466 29 L N -0.107 121.101 121.223 -0.026 0.000 2.131 29 L HA -0.048 4.292 4.340 0.000 0.000 0.206 29 L C 1.963 178.824 176.870 -0.015 0.000 1.087 29 L CA 1.050 55.874 54.840 -0.027 0.000 0.767 29 L CB -0.240 41.796 42.059 -0.039 0.000 0.917 29 L HN -0.011 nan 8.230 nan 0.000 0.441 30 V N 0.086 119.993 119.914 -0.012 0.000 2.287 30 V HA -0.342 3.778 4.120 0.000 0.000 0.248 30 V C 2.602 178.694 176.094 -0.002 0.000 1.053 30 V CA 2.208 64.505 62.300 -0.005 0.000 1.027 30 V CB -0.662 31.158 31.823 -0.004 0.000 0.646 30 V HN 0.622 nan 8.190 nan 0.000 0.447 31 E N 0.073 120.270 120.200 -0.004 0.000 2.051 31 E HA -0.211 4.139 4.350 0.000 0.000 0.192 31 E C 2.235 178.835 176.600 -0.000 0.000 0.991 31 E CA 1.319 57.718 56.400 -0.002 0.000 0.799 31 E CB -0.256 29.442 29.700 -0.004 0.000 0.748 31 E HN 0.555 nan 8.360 nan 0.000 0.449 32 A N 0.476 123.295 122.820 -0.002 0.000 1.933 32 A HA -0.128 4.192 4.320 0.000 0.000 0.218 32 A C 2.365 179.953 177.584 0.008 0.000 1.175 32 A CA 1.378 53.416 52.037 0.002 0.000 0.628 32 A CB -0.524 18.474 19.000 -0.003 0.000 0.814 32 A HN 0.241 nan 8.150 nan 0.000 0.444 33 V N -0.370 119.548 119.914 0.007 0.000 2.379 33 V HA -0.279 3.841 4.120 0.000 0.000 0.245 33 V C 2.596 178.698 176.094 0.013 0.000 1.044 33 V CA 2.119 64.427 62.300 0.014 0.000 1.036 33 V CB -0.817 31.014 31.823 0.012 0.000 0.664 33 V HN 0.630 nan 8.190 nan 0.000 0.453 34 Q N -0.296 119.509 119.800 0.009 0.000 2.135 34 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 34 Q C 2.068 178.074 176.000 0.009 0.000 0.981 34 Q CA 1.242 57.051 55.803 0.009 0.000 0.856 34 Q CB -0.075 28.666 28.738 0.006 0.000 0.902 34 Q HN 0.452 nan 8.270 nan 0.000 0.425 35 K N 0.137 120.542 120.400 0.009 0.000 2.426 35 K HA 0.067 4.387 4.320 0.000 0.000 0.193 35 K C 0.084 176.691 176.600 0.012 0.000 1.028 35 K CA 0.207 56.499 56.287 0.009 0.000 1.047 35 K CB 0.314 32.819 32.500 0.008 0.000 0.821 35 K HN 0.200 nan 8.250 nan 0.000 0.513 36 R N 1.602 122.111 120.500 0.016 0.000 3.516 36 R HA -0.150 4.190 4.340 0.000 0.000 0.271 36 R C -0.409 175.904 176.300 0.022 0.000 1.098 36 R CA 0.626 56.739 56.100 0.020 0.000 0.732 36 R CB -1.977 28.334 30.300 0.018 0.000 1.152 36 R HN 0.158 nan 8.270 nan 0.000 0.455 37 D N 1.075 121.487 120.400 0.021 0.000 2.453 37 D HA 0.135 4.775 4.640 0.000 0.000 0.223 37 D C 1.308 177.627 176.300 0.032 0.000 1.183 37 D CA -0.175 53.838 54.000 0.022 0.000 0.933 37 D CB 0.440 41.250 40.800 0.015 0.000 1.038 37 D HN 0.245 nan 8.370 nan 0.000 0.513 38 L N 2.570 123.817 121.223 0.039 0.000 2.083 38 L HA -0.163 4.177 4.340 0.000 0.000 0.209 38 L C 2.391 179.303 176.870 0.069 0.000 1.083 38 L CA 1.221 56.097 54.840 0.060 0.000 0.752 38 L CB -0.392 41.698 42.059 0.052 0.000 0.899 38 L HN 0.370 nan 8.230 nan 0.000 0.433 39 A N 0.025 122.873 122.820 0.048 0.000 1.930 39 A HA -0.206 4.114 4.320 0.000 0.000 0.217 39 A C 2.456 180.066 177.584 0.042 0.000 1.175 39 A CA 1.452 53.517 52.037 0.046 0.000 0.627 39 A CB -0.489 18.529 19.000 0.030 0.000 0.815 39 A HN 0.314 nan 8.150 nan 0.000 0.443 40 R N -0.185 120.332 120.500 0.029 0.000 2.070 40 R HA -0.096 4.244 4.340 0.000 0.000 0.233 40 R C 1.983 178.289 176.300 0.010 0.000 1.137 40 R CA 1.869 57.978 56.100 0.015 0.000 0.945 40 R CB -0.456 29.848 30.300 0.008 0.000 0.845 40 R HN 0.526 nan 8.270 nan 0.000 0.430 41 I N 1.142 121.724 120.570 0.021 0.000 2.151 41 I HA -0.360 3.810 4.170 0.000 0.000 0.243 41 I C 2.666 178.776 176.117 -0.013 0.000 1.080 41 I CA 1.663 62.963 61.300 -0.000 0.000 1.339 41 I CB -0.369 37.657 38.000 0.044 0.000 1.039 41 I HN 0.301 nan 8.210 nan 0.000 0.409 42 K N 1.276 121.741 120.400 0.108 0.000 2.057 42 K HA -0.200 4.120 4.320 0.000 0.000 0.207 42 K C 2.181 178.823 176.600 0.070 0.000 1.049 42 K CA 1.540 57.945 56.287 0.197 0.000 0.931 42 K CB -0.117 32.520 32.500 0.229 0.000 0.714 42 K HN 0.317 nan 8.250 nan 0.000 0.440 43 A N 1.047 123.887 122.820 0.033 0.000 1.972 43 A HA -0.087 4.233 4.320 0.000 0.000 0.219 43 A C 2.046 179.612 177.584 -0.030 0.000 1.169 43 A CA 1.123 53.164 52.037 0.007 0.000 0.635 43 A CB -0.370 18.633 19.000 0.004 0.000 0.810 43 A HN 0.312 nan 8.150 nan 0.000 0.446 44 L N -0.619 120.569 121.223 -0.058 0.000 2.095 44 L HA -0.055 4.285 4.340 0.000 0.000 0.204 44 L C 2.245 179.035 176.870 -0.133 0.000 1.080 44 L CA 0.519 55.308 54.840 -0.085 0.000 0.759 44 L CB -0.280 41.728 42.059 -0.084 0.000 0.914 44 L HN 0.272 nan 8.230 nan 0.000 0.439 45 I N -0.473 119.953 120.570 -0.239 0.000 2.406 45 I HA -0.175 3.995 4.170 0.000 0.000 0.249 45 I C 2.057 178.032 176.117 -0.236 0.000 1.122 45 I CA 1.048 62.119 61.300 -0.382 0.000 1.431 45 I CB -1.101 36.321 38.000 -0.964 0.000 1.087 45 I HN 0.213 nan 8.210 nan 0.000 0.424 46 D N 1.455 121.796 120.400 -0.098 0.000 2.126 46 D HA -0.167 4.473 4.640 0.000 0.000 0.190 46 D C -0.384 175.932 176.300 0.027 0.000 1.001 46 D CA 1.728 55.762 54.000 0.056 0.000 0.841 46 D CB -1.588 39.273 40.800 0.102 0.000 0.949 46 D HN 0.228 nan 8.370 nan 0.000 0.446 47 P HA -0.089 nan 4.420 nan 0.000 0.216 47 P C 1.655 178.975 177.300 0.033 0.000 1.150 47 P CA 1.202 64.302 63.100 -0.000 0.000 0.837 47 P CB -0.046 31.629 31.700 -0.042 0.000 0.786 48 M N -1.740 117.864 119.600 0.007 0.000 2.200 48 M HA -0.080 4.400 4.480 0.000 0.000 0.265 48 M C 2.392 178.725 176.300 0.055 0.000 1.066 48 M CA 1.279 56.609 55.300 0.050 0.000 1.127 48 M CB -0.515 32.077 32.600 -0.013 0.000 1.379 48 M HN -0.168 nan 8.290 nan 0.000 0.420 49 R N 0.321 120.829 120.500 0.015 0.000 2.096 49 R HA -0.121 4.220 4.340 0.000 0.000 0.235 49 R C 2.194 178.514 176.300 0.034 0.000 1.127 49 R CA 1.985 58.096 56.100 0.017 0.000 0.968 49 R CB -0.613 29.729 30.300 0.070 0.000 0.861 49 R HN 0.299 nan 8.270 nan 0.000 0.440 50 S N -0.195 115.547 115.700 0.070 0.000 2.355 50 S HA -0.136 4.334 4.470 0.000 0.000 0.222 50 S C 1.798 176.475 174.600 0.129 0.000 1.031 50 S CA 1.063 59.313 58.200 0.083 0.000 0.993 50 S CB -0.426 62.827 63.200 0.088 0.000 0.859 50 S HN 0.424 nan 8.310 nan 0.000 0.453 51 F N 2.209 122.142 119.950 -0.028 0.000 2.206 51 F HA 0.291 4.818 4.527 0.000 0.000 0.298 51 F C 1.527 177.309 175.800 -0.029 0.000 1.090 51 F CA 0.855 58.840 58.000 -0.026 0.000 1.323 51 F CB -0.753 38.232 39.000 -0.025 0.000 1.028 51 F HN 0.177 nan 8.300 nan 0.000 0.492 52 S N 0.414 116.085 115.700 -0.047 0.000 2.593 52 S HA 0.014 4.485 4.470 0.000 0.000 0.269 52 S C 0.871 175.376 174.600 -0.160 0.000 1.334 52 S CA -0.068 58.047 58.200 -0.142 0.000 1.015 52 S CB 0.460 63.606 63.200 -0.090 0.000 0.912 52 S HN 0.466 nan 8.310 nan 0.000 0.541 53 D N 1.584 121.900 120.400 -0.139 0.000 2.339 53 D HA 0.193 4.834 4.640 0.000 0.000 0.217 53 D C 0.696 176.826 176.300 -0.284 0.000 1.050 53 D CA -0.018 53.913 54.000 -0.114 0.000 0.856 53 D CB -0.659 40.136 40.800 -0.008 0.000 0.922 53 D HN 0.518 nan 8.370 nan 0.000 0.518 54 A N 0.466 122.969 122.820 -0.529 0.000 2.507 54 A HA 0.237 4.557 4.320 0.000 0.000 0.235 54 A C 1.476 178.669 177.584 -0.651 0.000 1.070 54 A CA 0.178 51.520 52.037 -1.160 0.000 0.768 54 A CB 0.246 18.727 19.000 -0.864 0.000 1.011 54 A HN 0.139 nan 8.150 nan 0.000 0.502 55 T N 0.362 114.516 114.554 -0.665 0.000 2.857 55 T HA 0.126 4.476 4.350 0.000 0.000 0.266 55 T C 0.193 174.833 174.700 -0.100 0.000 1.048 55 T CA 2.256 64.195 62.100 -0.268 0.000 1.139 55 T CB -0.470 68.328 68.868 -0.117 0.000 0.874 55 T HN 0.837 nan 8.240 nan 0.000 0.455 56 Y N -1.432 118.734 120.300 -0.223 0.000 2.689 56 Y HA 0.702 5.252 4.550 0.000 0.000 0.333 56 Y C -1.941 173.878 175.900 -0.134 0.000 1.208 56 Y CA -2.300 55.703 58.100 -0.162 0.000 1.055 56 Y CB 0.929 39.274 38.460 -0.191 0.000 1.304 56 Y HN -0.123 nan 8.280 nan 0.000 0.455 57 I N 1.790 122.478 120.570 0.196 0.000 2.569 57 I HA 0.490 4.660 4.170 0.000 0.000 0.290 57 I C -1.099 175.182 176.117 0.274 0.000 1.088 57 I CA -0.712 60.673 61.300 0.142 0.000 1.047 57 I CB 2.637 40.649 38.000 0.019 0.000 1.237 57 I HN 0.756 nan 8.210 nan 0.000 0.421 58 T N 5.119 119.814 114.554 0.236 0.000 2.829 58 T HA 0.599 4.949 4.350 0.000 0.000 0.280 58 T C -0.543 174.266 174.700 0.181 0.000 0.999 58 T CA -0.504 61.730 62.100 0.224 0.000 0.983 58 T CB 2.272 71.245 68.868 0.175 0.000 0.968 58 T HN 0.182 nan 8.240 nan 0.000 0.446 59 V N 2.254 122.294 119.914 0.210 0.000 2.487 59 V HA 0.832 4.952 4.120 0.000 0.000 0.298 59 V C 0.486 176.654 176.094 0.123 0.000 1.028 59 V CA -0.633 61.743 62.300 0.127 0.000 0.860 59 V CB 1.813 33.690 31.823 0.090 0.000 0.991 59 V HN 1.042 nan 8.190 nan 0.000 0.427 60 G N 2.441 111.292 108.800 0.085 0.000 2.498 60 G HA2 0.659 4.619 3.960 0.000 0.000 0.312 60 G HA3 0.659 4.619 3.960 0.000 0.000 0.312 60 G C -1.034 173.899 174.900 0.055 0.000 1.230 60 G CA -0.546 44.598 45.100 0.074 0.000 0.968 60 G HN 0.725 nan 8.290 nan 0.000 0.481 61 D N -0.387 120.041 120.400 0.048 0.000 2.478 61 D HA 0.421 5.061 4.640 0.000 0.000 0.274 61 D C 1.634 177.955 176.300 0.035 0.000 1.234 61 D CA 0.110 54.132 54.000 0.038 0.000 1.069 61 D CB 0.629 41.449 40.800 0.033 0.000 1.113 61 D HN 0.442 nan 8.370 nan 0.000 0.571 62 A N -0.552 122.286 122.820 0.030 0.000 2.070 62 A HA -0.108 4.213 4.320 0.000 0.000 0.220 62 A C 1.953 179.555 177.584 0.031 0.000 1.159 62 A CA 2.136 54.191 52.037 0.029 0.000 0.656 62 A CB -0.961 18.054 19.000 0.024 0.000 0.800 62 A HN 0.602 nan 8.150 nan 0.000 0.453 63 S N -2.667 113.051 115.700 0.029 0.000 2.556 63 S HA 0.414 4.884 4.470 0.000 0.000 0.216 63 S C 1.280 175.899 174.600 0.031 0.000 0.970 63 S CA 0.988 59.205 58.200 0.027 0.000 0.912 63 S CB 0.010 63.222 63.200 0.021 0.000 0.790 63 S HN 1.877 nan 8.310 nan 0.000 0.504 64 G N 0.938 109.760 108.800 0.037 0.000 2.141 64 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 64 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 64 G C -0.206 174.717 174.900 0.038 0.000 0.984 64 G CA 0.090 45.215 45.100 0.043 0.000 0.660 64 G HN 0.743 nan 8.290 nan 0.000 0.525 65 Q N 0.657 120.476 119.800 0.033 0.000 2.304 65 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 65 Q C 0.692 176.715 176.000 0.039 0.000 0.965 65 Q CA -0.584 55.235 55.803 0.027 0.000 0.898 65 Q CB 0.411 29.161 28.738 0.021 0.000 1.196 65 Q HN 0.474 nan 8.270 nan 0.000 0.402 66 R N 3.957 124.480 120.500 0.038 0.000 2.489 66 R HA 0.073 4.413 4.340 0.000 0.000 0.287 66 R C 0.536 176.877 176.300 0.068 0.000 1.053 66 R CA 0.112 56.251 56.100 0.065 0.000 1.036 66 R CB 0.532 30.870 30.300 0.063 0.000 0.966 66 R HN 0.736 nan 8.270 nan 0.000 0.432 67 L N 2.333 123.618 121.223 0.103 0.000 2.515 67 L HA 0.215 4.556 4.340 0.000 0.000 0.223 67 L C -0.144 176.840 176.870 0.190 0.000 1.079 67 L CA 0.126 55.034 54.840 0.112 0.000 0.857 67 L CB 0.280 42.397 42.059 0.098 0.000 1.050 67 L HN 0.555 nan 8.230 nan 0.000 0.476 68 Y N -0.211 120.122 120.300 0.055 0.000 2.519 68 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 68 Y C -1.224 174.746 175.900 0.116 0.000 1.089 68 Y CA -1.041 57.097 58.100 0.064 0.000 1.025 68 Y CB 1.271 39.754 38.460 0.037 0.000 1.318 68 Y HN -0.109 nan 8.280 nan 0.000 0.452 69 H N 4.100 122.831 119.070 -0.565 0.000 3.064 69 H HA 0.301 4.857 4.556 0.000 0.000 0.352 69 H C 0.134 175.116 175.328 -0.576 0.000 1.260 69 H CA 0.142 55.980 56.048 -0.351 0.000 1.160 69 H CB 2.221 31.870 29.762 -0.189 0.000 1.879 69 H HN 0.692 nan 8.280 nan 0.000 0.544 70 V N 1.026 120.689 119.914 -0.419 0.000 2.594 70 V HA 0.001 4.121 4.120 0.000 0.000 0.253 70 V C 0.350 176.415 176.094 -0.048 0.000 1.069 70 V CA 1.360 63.537 62.300 -0.205 0.000 1.082 70 V CB -0.617 31.137 31.823 -0.115 0.000 0.680 70 V HN 0.480 nan 8.190 nan 0.000 0.469 71 N N 1.455 120.277 118.700 0.203 0.000 2.501 71 N HA 0.358 5.098 4.740 0.000 0.000 0.245 71 N C -2.224 173.265 175.510 -0.036 0.000 0.974 71 N CA -1.490 51.598 53.050 0.065 0.000 0.941 71 N CB 1.807 40.321 38.487 0.045 0.000 1.122 71 N HN 0.123 nan 8.380 nan 0.000 0.507 72 P HA -0.225 nan 4.420 nan 0.000 0.218 72 P C 0.434 177.679 177.300 -0.091 0.000 1.150 72 P CA 1.211 64.255 63.100 -0.093 0.000 0.841 72 P CB 0.264 31.923 31.700 -0.069 0.000 0.784 73 D N -0.856 119.488 120.400 -0.093 0.000 2.263 73 D HA -0.137 4.503 4.640 0.000 0.000 0.208 73 D C 1.555 177.771 176.300 -0.140 0.000 0.971 73 D CA 0.907 54.847 54.000 -0.099 0.000 0.867 73 D CB -0.255 40.492 40.800 -0.089 0.000 0.929 73 D HN 0.305 nan 8.370 nan 0.000 0.492 74 E N 0.224 120.292 120.200 -0.220 0.000 2.435 74 E HA 0.065 4.415 4.350 0.000 0.000 0.195 74 E C 1.025 177.522 176.600 -0.171 0.000 1.029 74 E CA -0.130 56.089 56.400 -0.302 0.000 0.865 74 E CB 0.614 29.857 29.700 -0.762 0.000 0.833 74 E HN 0.391 nan 8.360 nan 0.000 0.510 75 I N 0.882 121.388 120.570 -0.107 0.000 2.618 75 I HA 0.018 4.189 4.170 0.000 0.000 0.284 75 I C 1.492 177.587 176.117 -0.036 0.000 1.146 75 I CA 0.934 62.208 61.300 -0.045 0.000 1.425 75 I CB 0.575 38.553 38.000 -0.035 0.000 1.383 75 I HN 0.215 nan 8.210 nan 0.000 0.562 76 G N 4.721 113.513 108.800 -0.015 0.000 2.217 76 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 76 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 76 G C 0.268 175.155 174.900 -0.020 0.000 0.990 76 G CA -0.324 44.769 45.100 -0.013 0.000 0.627 76 G HN 0.561 nan 8.290 nan 0.000 0.522 77 K N 0.610 120.988 120.400 -0.036 0.000 2.095 77 K HA 0.621 4.941 4.320 0.000 0.000 0.252 77 K C 0.254 176.838 176.600 -0.026 0.000 0.977 77 K CA -0.041 56.222 56.287 -0.040 0.000 0.900 77 K CB 1.649 34.107 32.500 -0.070 0.000 1.060 77 K HN 0.155 nan 8.250 nan 0.000 0.449 78 S N 1.385 117.074 115.700 -0.018 0.000 2.584 78 S HA 0.226 4.696 4.470 0.000 0.000 0.273 78 S C 0.022 174.622 174.600 -0.001 0.000 1.311 78 S CA -0.649 57.550 58.200 -0.002 0.000 1.034 78 S CB 0.311 63.512 63.200 0.001 0.000 0.939 78 S HN 0.419 nan 8.310 nan 0.000 0.513 79 M N 4.150 123.762 119.600 0.019 0.000 2.264 79 M HA 0.175 4.655 4.480 0.000 0.000 0.340 79 M C 0.558 176.875 176.300 0.028 0.000 1.420 79 M CA 0.267 55.585 55.300 0.031 0.000 1.254 79 M CB 0.361 32.995 32.600 0.056 0.000 1.575 79 M HN 0.731 nan 8.290 nan 0.000 0.452 80 E N 1.674 121.884 120.200 0.017 0.000 2.476 80 E HA 0.099 4.449 4.350 0.000 0.000 0.196 80 E C 1.715 178.331 176.600 0.026 0.000 1.029 80 E CA -0.176 56.235 56.400 0.018 0.000 0.896 80 E CB 0.411 30.115 29.700 0.006 0.000 1.012 80 E HN 1.001 nan 8.360 nan 0.000 0.475 81 G N 1.136 109.958 108.800 0.036 0.000 2.470 81 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 81 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 81 G C 1.313 176.244 174.900 0.050 0.000 1.121 81 G CA 0.607 45.734 45.100 0.045 0.000 0.766 81 G HN 0.443 nan 8.290 nan 0.000 0.553 82 G N 0.527 109.358 108.800 0.052 0.000 2.176 82 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 82 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 82 G C 0.671 175.609 174.900 0.063 0.000 0.979 82 G CA 0.842 45.971 45.100 0.049 0.000 0.641 82 G HN 0.815 nan 8.290 nan 0.000 0.530 83 D N -0.291 120.167 120.400 0.095 0.000 2.559 83 D HA 0.419 5.059 4.640 0.000 0.000 0.234 83 D C 1.187 177.622 176.300 0.225 0.000 1.226 83 D CA 0.505 54.589 54.000 0.140 0.000 0.830 83 D CB 0.021 40.920 40.800 0.166 0.000 1.028 83 D HN 0.155 nan 8.370 nan 0.000 0.492 84 S N -0.047 115.756 115.700 0.171 0.000 2.540 84 S HA 0.040 4.511 4.470 0.000 0.000 0.222 84 S C 0.952 175.657 174.600 0.174 0.000 1.008 84 S CA -0.294 58.026 58.200 0.200 0.000 0.939 84 S CB 0.532 63.808 63.200 0.128 0.000 0.865 84 S HN 0.068 nan 8.310 nan 0.000 0.499 85 D N 2.366 122.832 120.400 0.110 0.000 2.144 85 D HA -0.085 4.555 4.640 0.000 0.000 0.199 85 D C 1.880 178.221 176.300 0.068 0.000 0.984 85 D CA 1.010 55.051 54.000 0.069 0.000 0.834 85 D CB -0.032 40.786 40.800 0.030 0.000 0.955 85 D HN 0.212 nan 8.370 nan 0.000 0.465 86 E N 0.181 120.404 120.200 0.039 0.000 2.204 86 E HA -0.061 4.289 4.350 0.000 0.000 0.194 86 E C 1.928 178.636 176.600 0.181 0.000 0.989 86 E CA 0.712 57.114 56.400 0.004 0.000 0.824 86 E CB -0.183 29.343 29.700 -0.290 0.000 0.756 86 E HN 0.281 nan 8.360 nan 0.000 0.477 87 A N 0.693 123.719 122.820 0.344 0.000 1.878 87 A HA 0.017 4.337 4.320 0.000 0.000 0.213 87 A C 2.314 179.978 177.584 0.133 0.000 1.192 87 A CA 0.493 52.688 52.037 0.263 0.000 0.619 87 A CB -0.483 18.636 19.000 0.199 0.000 0.837 87 A HN 0.155 nan 8.150 nan 0.000 0.446 88 L N -0.692 120.600 121.223 0.116 0.000 2.109 88 L HA -0.056 4.284 4.340 0.000 0.000 0.207 88 L C 2.240 179.145 176.870 0.058 0.000 1.086 88 L CA 1.035 55.920 54.840 0.074 0.000 0.760 88 L CB -0.283 41.816 42.059 0.067 0.000 0.910 88 L HN 0.368 nan 8.230 nan 0.000 0.437 89 I N -1.053 119.551 120.570 0.057 0.000 2.810 89 I HA -0.054 4.116 4.170 0.000 0.000 0.262 89 I C 1.293 177.433 176.117 0.038 0.000 1.131 89 I CA 0.528 61.852 61.300 0.040 0.000 1.453 89 I CB 0.049 38.067 38.000 0.030 0.000 1.161 89 I HN 0.205 nan 8.210 nan 0.000 0.444 90 N N 1.001 119.728 118.700 0.046 0.000 2.203 90 N HA 0.248 4.989 4.740 0.000 0.000 0.207 90 N C 0.770 176.313 175.510 0.055 0.000 1.130 90 N CA 0.681 53.755 53.050 0.040 0.000 0.861 90 N CB 1.106 39.607 38.487 0.023 0.000 1.005 90 N HN 0.197 nan 8.380 nan 0.000 0.507 91 A N 0.468 123.330 122.820 0.071 0.000 2.826 91 A HA -0.228 4.092 4.320 0.000 0.000 0.274 91 A C 0.124 177.765 177.584 0.095 0.000 1.443 91 A CA 1.080 53.160 52.037 0.073 0.000 0.833 91 A CB -1.629 17.400 19.000 0.048 0.000 1.023 91 A HN 0.087 nan 8.150 nan 0.000 0.600 92 K N 0.357 120.846 120.400 0.149 0.000 2.118 92 K HA 0.623 4.943 4.320 0.000 0.000 0.264 92 K C 0.080 176.851 176.600 0.285 0.000 1.000 92 K CA -0.134 56.277 56.287 0.206 0.000 0.929 92 K CB 1.210 33.832 32.500 0.202 0.000 1.021 92 K HN 0.327 nan 8.250 nan 0.000 0.463 93 S N 1.474 117.306 115.700 0.220 0.000 2.473 93 S HA 0.690 5.160 4.470 0.000 0.000 0.307 93 S C -1.097 173.598 174.600 0.158 0.000 1.094 93 S CA -0.760 57.474 58.200 0.058 0.000 1.070 93 S CB 0.507 63.710 63.200 0.006 0.000 1.019 93 S HN 0.559 nan 8.310 nan 0.000 0.480 94 Y N -1.078 119.232 120.300 0.017 0.000 2.779 94 Y HA 0.694 5.244 4.550 0.000 0.000 0.340 94 Y C -1.529 174.382 175.900 0.017 0.000 1.252 94 Y CA -1.456 56.654 58.100 0.018 0.000 1.072 94 Y CB 0.263 38.738 38.460 0.024 0.000 1.343 94 Y HN 0.270 nan 8.280 nan 0.000 0.450 95 V N 2.541 122.567 119.914 0.185 0.000 2.472 95 V HA 0.757 4.877 4.120 0.000 0.000 0.290 95 V C -0.172 176.066 176.094 0.240 0.000 1.037 95 V CA 0.102 62.470 62.300 0.114 0.000 0.908 95 V CB 1.152 33.014 31.823 0.065 0.000 0.985 95 V HN 1.002 nan 8.190 nan 0.000 0.454 96 S N 3.556 119.375 115.700 0.198 0.000 2.697 96 S HA 0.851 5.321 4.470 0.000 0.000 0.289 96 S C -1.015 173.675 174.600 0.150 0.000 1.149 96 S CA -0.844 57.486 58.200 0.217 0.000 0.850 96 S CB 2.101 65.484 63.200 0.306 0.000 1.151 96 S HN 0.767 nan 8.310 nan 0.000 0.491 97 V N 0.518 120.514 119.914 0.136 0.000 2.686 97 V HA 0.876 4.996 4.120 0.000 0.000 0.306 97 V C -0.998 175.166 176.094 0.117 0.000 1.065 97 V CA -0.421 61.954 62.300 0.125 0.000 0.894 97 V CB 1.721 33.614 31.823 0.117 0.000 1.004 97 V HN 1.090 nan 8.190 nan 0.000 0.424 98 R N 3.925 124.497 120.500 0.121 0.000 2.664 98 R HA 0.383 4.723 4.340 0.000 0.000 0.266 98 R C -1.593 174.766 176.300 0.100 0.000 1.046 98 R CA -0.851 55.310 56.100 0.103 0.000 0.885 98 R CB 1.877 32.239 30.300 0.102 0.000 1.254 98 R HN 0.734 nan 8.270 nan 0.000 0.465 99 K N 1.822 122.267 120.400 0.075 0.000 2.244 99 K HA 0.324 4.644 4.320 0.000 0.000 0.263 99 K C -0.210 176.416 176.600 0.045 0.000 1.103 99 K CA -0.244 56.081 56.287 0.063 0.000 0.966 99 K CB 0.830 33.361 32.500 0.051 0.000 1.429 99 K HN 0.698 nan 8.250 nan 0.000 0.434 100 G N 0.604 109.428 108.800 0.040 0.000 2.543 100 G HA2 -0.006 3.954 3.960 0.000 0.000 0.267 100 G HA3 -0.006 3.954 3.960 0.000 0.000 0.267 100 G C 0.873 175.765 174.900 -0.012 0.000 1.406 100 G CA -0.122 44.982 45.100 0.008 0.000 1.048 100 G HN 0.600 nan 8.290 nan 0.000 0.548 101 S N -1.022 114.657 115.700 -0.035 0.000 2.419 101 S HA -0.094 4.376 4.470 0.000 0.000 0.235 101 S C 1.978 176.560 174.600 -0.031 0.000 1.019 101 S CA 1.203 59.380 58.200 -0.038 0.000 0.982 101 S CB -0.347 62.814 63.200 -0.064 0.000 0.789 101 S HN 0.336 nan 8.310 nan 0.000 0.490 102 L N 1.400 122.589 121.223 -0.057 0.000 2.592 102 L HA 0.391 4.731 4.340 0.000 0.000 0.227 102 L C 1.274 178.157 176.870 0.022 0.000 1.127 102 L CA 0.135 54.951 54.840 -0.040 0.000 0.884 102 L CB -0.911 41.063 42.059 -0.142 0.000 1.065 102 L HN 0.657 nan 8.230 nan 0.000 0.457 103 G N -0.389 108.428 108.800 0.028 0.000 2.612 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 103 G C -0.430 174.517 174.900 0.079 0.000 1.274 103 G CA -0.475 44.655 45.100 0.051 0.000 0.849 103 G HN -0.036 nan 8.290 nan 0.000 0.595 104 S N -0.052 115.693 115.700 0.075 0.000 2.555 104 S HA 0.522 4.992 4.470 0.000 0.000 0.293 104 S C 0.750 175.417 174.600 0.111 0.000 1.248 104 S CA 0.984 59.238 58.200 0.089 0.000 1.096 104 S CB -0.606 62.641 63.200 0.078 0.000 0.881 104 S HN 2.139 nan 8.310 nan 0.000 0.498 105 S N 5.210 120.994 115.700 0.140 0.000 2.564 105 S HA 0.604 5.074 4.470 0.000 0.000 0.274 105 S C -0.806 173.882 174.600 0.146 0.000 1.124 105 S CA -1.100 57.196 58.200 0.161 0.000 0.869 105 S CB 0.899 64.267 63.200 0.281 0.000 1.105 105 S HN 0.602 nan 8.310 nan 0.000 0.472 106 L N 1.731 123.025 121.223 0.119 0.000 2.350 106 L HA 0.587 4.927 4.340 0.000 0.000 0.275 106 L C -0.152 176.770 176.870 0.088 0.000 1.099 106 L CA -0.550 54.352 54.840 0.104 0.000 0.808 106 L CB 0.997 43.099 42.059 0.073 0.000 1.149 106 L HN 0.700 nan 8.230 nan 0.000 0.442 107 R N 1.440 121.986 120.500 0.077 0.000 2.621 107 R HA 0.553 4.893 4.340 0.000 0.000 0.292 107 R C -0.264 176.028 176.300 -0.014 0.000 0.969 107 R CA -0.524 55.598 56.100 0.036 0.000 0.887 107 R CB 1.865 32.215 30.300 0.083 0.000 1.180 107 R HN 0.669 nan 8.270 nan 0.000 0.450 108 G N 2.275 111.043 108.800 -0.053 0.000 2.335 108 G HA2 0.453 4.413 3.960 0.000 0.000 0.316 108 G HA3 0.453 4.413 3.960 0.000 0.000 0.316 108 G C -0.773 174.023 174.900 -0.173 0.000 1.129 108 G CA -0.571 44.465 45.100 -0.107 0.000 0.899 108 G HN 0.282 nan 8.290 nan 0.000 0.448 109 K N 1.152 121.341 120.400 -0.352 0.000 2.324 109 K HA 0.684 5.004 4.320 0.000 0.000 0.253 109 K C -1.008 175.359 176.600 -0.389 0.000 0.932 109 K CA -0.758 55.281 56.287 -0.414 0.000 0.799 109 K CB 2.351 34.442 32.500 -0.682 0.000 1.154 109 K HN 0.455 nan 8.250 nan 0.000 0.425 110 S N 2.316 117.896 115.700 -0.200 0.000 2.533 110 S HA 0.507 4.977 4.470 0.000 0.000 0.271 110 S C -2.872 171.700 174.600 -0.046 0.000 1.143 110 S CA -1.325 56.809 58.200 -0.110 0.000 0.891 110 S CB 1.640 64.794 63.200 -0.076 0.000 1.105 110 S HN 0.339 nan 8.310 nan 0.000 0.468 111 P HA 0.403 nan 4.420 nan 0.000 0.274 111 P C -0.861 176.442 177.300 0.006 0.000 1.237 111 P CA -0.441 62.667 63.100 0.014 0.000 0.793 111 P CB 0.545 32.266 31.700 0.035 0.000 0.977 112 I N 1.698 122.274 120.570 0.010 0.000 2.392 112 I HA 0.301 4.472 4.170 0.000 0.000 0.295 112 I C 0.659 176.783 176.117 0.011 0.000 0.985 112 I CA -0.336 60.968 61.300 0.006 0.000 1.221 112 I CB 1.001 39.005 38.000 0.006 0.000 1.366 112 I HN 0.258 nan 8.210 nan 0.000 0.467 113 Q N 3.819 123.624 119.800 0.009 0.000 2.397 113 Q HA 0.288 4.628 4.340 0.000 0.000 0.275 113 Q C -1.266 174.739 176.000 0.008 0.000 1.090 113 Q CA -1.021 54.788 55.803 0.011 0.000 0.809 113 Q CB 2.711 31.457 28.738 0.012 0.000 1.362 113 Q HN 0.672 nan 8.270 nan 0.000 0.431 114 D N 0.264 120.669 120.400 0.009 0.000 2.447 114 D HA 0.230 4.870 4.640 0.000 0.000 0.265 114 D C 0.612 176.916 176.300 0.006 0.000 1.250 114 D CA -0.233 53.771 54.000 0.007 0.000 1.046 114 D CB 0.433 41.238 40.800 0.007 0.000 1.095 114 D HN 0.523 nan 8.370 nan 0.000 0.555 115 A N -0.864 121.959 122.820 0.005 0.000 2.125 115 A HA -0.083 4.238 4.320 0.000 0.000 0.219 115 A C 1.935 179.523 177.584 0.006 0.000 1.156 115 A CA 2.035 54.075 52.037 0.005 0.000 0.671 115 A CB -1.302 17.700 19.000 0.004 0.000 0.794 115 A HN 0.731 nan 8.150 nan 0.000 0.459 116 T N -5.015 109.543 114.554 0.007 0.000 3.100 116 T HA 0.390 4.740 4.350 0.000 0.000 0.253 116 T C 1.427 176.133 174.700 0.009 0.000 1.118 116 T CA 1.112 63.217 62.100 0.008 0.000 1.058 116 T CB 0.124 68.997 68.868 0.008 0.000 0.953 116 T HN 1.607 nan 8.240 nan 0.000 0.515 117 G N 1.309 110.115 108.800 0.010 0.000 2.194 117 G HA2 -0.256 3.705 3.960 0.000 0.000 0.236 117 G HA3 -0.256 3.705 3.960 0.000 0.000 0.236 117 G C 0.005 174.914 174.900 0.015 0.000 0.987 117 G CA 0.095 45.202 45.100 0.012 0.000 0.635 117 G HN 0.831 nan 8.290 nan 0.000 0.520 118 K N 1.130 121.538 120.400 0.014 0.000 2.401 118 K HA 0.428 4.748 4.320 0.000 0.000 0.278 118 K C 0.639 177.249 176.600 0.017 0.000 1.018 118 K CA -0.321 55.975 56.287 0.015 0.000 0.981 118 K CB 0.557 33.065 32.500 0.013 0.000 0.933 118 K HN 0.048 nan 8.250 nan 0.000 0.477 119 V N 7.177 127.104 119.914 0.021 0.000 2.508 119 V HA 0.035 4.155 4.120 0.000 0.000 0.281 119 V C 1.043 177.151 176.094 0.022 0.000 1.041 119 V CA 0.092 62.407 62.300 0.024 0.000 1.016 119 V CB 0.569 32.411 31.823 0.032 0.000 0.984 119 V HN 0.799 nan 8.190 nan 0.000 0.478 120 I N 1.621 122.204 120.570 0.020 0.000 4.154 120 I HA 0.756 4.926 4.170 0.000 0.000 0.334 120 I C 0.633 176.764 176.117 0.023 0.000 1.371 120 I CA 0.169 61.480 61.300 0.020 0.000 1.110 120 I CB 0.524 38.533 38.000 0.015 0.000 1.085 120 I HN 0.667 nan 8.210 nan 0.000 0.398 121 G N 1.429 110.244 108.800 0.025 0.000 2.325 121 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 121 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 121 G C -2.132 172.785 174.900 0.029 0.000 1.274 121 G CA -0.396 44.721 45.100 0.029 0.000 0.857 121 G HN 0.176 nan 8.290 nan 0.000 0.499 122 I N -0.624 119.965 120.570 0.031 0.000 2.775 122 I HA 0.654 4.824 4.170 0.000 0.000 0.295 122 I C -1.343 174.786 176.117 0.020 0.000 1.287 122 I CA -0.992 60.323 61.300 0.024 0.000 1.029 122 I CB 2.177 40.200 38.000 0.039 0.000 1.282 122 I HN 0.468 nan 8.210 nan 0.000 0.426 123 V N 5.205 125.117 119.914 -0.003 0.000 2.555 123 V HA 0.563 4.683 4.120 0.000 0.000 0.302 123 V C -0.313 175.771 176.094 -0.017 0.000 1.038 123 V CA -0.463 61.834 62.300 -0.005 0.000 0.887 123 V CB 1.764 33.571 31.823 -0.027 0.000 0.991 123 V HN 0.705 nan 8.190 nan 0.000 0.434 124 S N 3.723 119.435 115.700 0.020 0.000 2.605 124 S HA 0.708 5.178 4.470 0.000 0.000 0.308 124 S C -1.049 173.554 174.600 0.005 0.000 1.113 124 S CA -0.445 57.769 58.200 0.024 0.000 1.049 124 S CB 1.441 64.708 63.200 0.112 0.000 1.001 124 S HN 0.466 nan 8.310 nan 0.000 0.480 125 V N 4.603 124.468 119.914 -0.081 0.000 2.384 125 V HA 0.769 4.889 4.120 0.000 0.000 0.287 125 V C 0.804 176.707 176.094 -0.318 0.000 1.020 125 V CA -0.318 61.870 62.300 -0.187 0.000 0.850 125 V CB 1.259 33.020 31.823 -0.103 0.000 0.987 125 V HN 0.957 nan 8.190 nan 0.000 0.436 126 G N 3.304 111.593 108.800 -0.851 0.000 2.482 126 G HA2 0.666 4.626 3.960 0.000 0.000 0.317 126 G HA3 0.666 4.626 3.960 0.000 0.000 0.317 126 G C -1.902 172.504 174.900 -0.823 0.000 1.241 126 G CA -0.431 44.070 45.100 -0.998 0.000 0.967 126 G HN 0.455 nan 8.290 nan 0.000 0.482 127 Y N 0.895 120.980 120.300 -0.357 0.000 2.332 127 Y HA 0.368 4.918 4.550 0.000 0.000 0.326 127 Y C 0.940 176.784 175.900 -0.093 0.000 0.978 127 Y CA -0.872 57.107 58.100 -0.202 0.000 1.205 127 Y CB 1.886 40.249 38.460 -0.161 0.000 1.131 127 Y HN 0.651 nan 8.280 nan 0.000 0.462 128 T N 0.513 115.107 114.554 0.067 0.000 2.888 128 T HA 0.206 4.556 4.350 0.000 0.000 0.301 128 T C 1.336 176.055 174.700 0.032 0.000 1.001 128 T CA -0.255 61.897 62.100 0.087 0.000 1.147 128 T CB 0.606 69.523 68.868 0.082 0.000 0.931 128 T HN 0.651 nan 8.240 nan 0.000 0.541 129 I N 1.300 121.880 120.570 0.016 0.000 2.315 129 I HA -0.104 4.066 4.170 0.000 0.000 0.248 129 I C 2.738 178.842 176.117 -0.022 0.000 1.117 129 I CA 1.262 62.526 61.300 -0.059 0.000 1.404 129 I CB -0.321 37.657 38.000 -0.036 0.000 1.071 129 I HN 0.727 nan 8.210 nan 0.000 0.419 130 E N 0.647 120.862 120.200 0.025 0.000 2.204 130 E HA -0.252 4.098 4.350 0.000 0.000 0.195 130 E C 1.806 178.416 176.600 0.017 0.000 0.990 130 E CA 1.123 57.552 56.400 0.048 0.000 0.821 130 E CB 0.139 29.866 29.700 0.045 0.000 0.750 130 E HN 0.350 nan 8.360 nan 0.000 0.477 131 Q N -0.428 119.360 119.800 -0.020 0.000 2.360 131 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 131 Q C -0.210 175.711 176.000 -0.130 0.000 0.915 131 Q CA 0.002 55.773 55.803 -0.053 0.000 0.943 131 Q CB 0.288 29.010 28.738 -0.026 0.000 1.064 131 Q HN 0.257 nan 8.270 nan 0.000 0.511 132 L N 1.872 122.969 121.223 -0.210 0.000 2.485 132 L HA 0.016 4.356 4.340 0.000 0.000 0.275 132 L C 0.435 176.965 176.870 -0.567 0.000 1.207 132 L CA 0.157 54.797 54.840 -0.333 0.000 0.855 132 L CB 0.443 42.268 42.059 -0.390 0.000 1.114 132 L HN 0.129 nan 8.230 nan 0.000 0.485 133 E N 3.138 123.083 120.200 -0.424 0.000 2.089 133 E HA 0.207 4.557 4.350 0.000 0.000 0.284 133 E C -0.449 175.823 176.600 -0.546 0.000 1.023 133 E CA -0.476 55.684 56.400 -0.400 0.000 0.819 133 E CB 0.630 30.186 29.700 -0.241 0.000 1.076 133 E HN 0.385 nan 8.360 nan 0.000 0.396 134 H N 2.096 121.040 119.070 -0.210 0.000 2.679 134 H HA 0.165 4.721 4.556 0.000 0.000 0.369 134 H C 0.650 175.760 175.328 -0.362 0.000 1.178 134 H CA 0.340 56.250 56.048 -0.229 0.000 1.419 134 H CB 0.830 30.553 29.762 -0.064 0.000 1.458 134 H HN 0.474 nan 8.280 nan 0.000 0.605 135 H N 0.000 119.167 119.070 0.162 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.102 56.048 0.089 0.000 1.023 135 H CB 0.000 29.802 29.762 0.067 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496