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_D 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 0.000 176.564 176.600 -0.059 0.000 1.382 5 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 5 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 6 E N 1.142 121.315 120.200 -0.045 0.000 2.324 6 E HA 0.476 4.578 4.350 -0.413 0.000 0.271 6 E C -0.222 176.355 176.600 -0.037 0.000 1.028 6 E CA 0.078 56.455 56.400 -0.038 0.000 0.890 6 E CB 1.012 30.697 29.700 -0.025 0.000 1.004 6 E HN 0.415 nan 8.360 nan 0.000 0.431 7 R N 1.741 122.215 120.500 -0.043 0.000 2.854 7 R HA 0.543 4.635 4.340 -0.413 0.000 0.271 7 R C -0.648 175.616 176.300 -0.059 0.000 0.996 7 R CA -1.124 54.962 56.100 -0.024 0.000 0.961 7 R CB 1.348 31.639 30.300 -0.015 0.000 1.182 7 R HN 0.176 nan 8.270 nan 0.000 0.479 8 L N 2.932 124.141 121.223 -0.023 0.000 2.433 8 L HA 0.304 4.396 4.340 -0.413 0.000 0.256 8 L C -0.853 176.008 176.870 -0.016 0.000 1.063 8 L CA -0.153 54.636 54.840 -0.084 0.000 0.922 8 L CB -0.028 42.053 42.059 0.037 0.000 1.238 8 L HN 0.634 nan 8.230 nan 0.000 0.466 9 H N 2.944 122.061 119.070 0.079 0.000 2.496 9 H HA -0.295 4.014 4.556 -0.413 0.000 0.323 9 H C 0.810 176.154 175.328 0.027 0.000 1.054 9 H CA 1.284 57.364 56.048 0.054 0.000 1.095 9 H CB -1.379 28.396 29.762 0.022 0.000 1.595 9 H HN 0.779 nan 8.280 nan 0.000 0.388 10 Y N 1.354 121.662 120.300 0.013 0.000 2.114 10 Y HA -0.294 4.010 4.550 -0.411 0.000 0.282 10 Y C 2.307 178.193 175.900 -0.024 0.000 1.165 10 Y CA 2.572 60.667 58.100 -0.007 0.000 1.148 10 Y CB 0.068 38.515 38.460 -0.023 0.000 0.972 10 Y HN 0.462 nan 8.280 nan 0.000 0.504 11 Q N -0.918 118.820 119.800 -0.103 0.000 2.119 11 Q HA -0.159 3.933 4.340 -0.413 0.000 0.201 11 Q C 2.362 178.194 176.000 -0.280 0.000 0.972 11 Q CA 1.818 57.489 55.803 -0.220 0.000 0.847 11 Q CB -0.319 28.376 28.738 -0.072 0.000 0.903 11 Q HN 0.418 nan 8.270 nan 0.000 0.433 12 V N 0.552 120.326 119.914 -0.234 0.000 2.295 12 V HA -0.223 3.649 4.120 -0.413 0.000 0.246 12 V C 2.272 178.113 176.094 -0.422 0.000 1.049 12 V CA 2.058 64.100 62.300 -0.429 0.000 1.024 12 V CB -1.173 30.421 31.823 -0.382 0.000 0.648 12 V HN 0.524 nan 8.190 nan 0.000 0.447 13 G N -1.060 107.580 108.800 -0.266 0.000 2.418 13 G HA2 -0.245 3.467 3.960 -0.413 0.000 0.217 13 G HA3 -0.245 3.467 3.960 -0.413 0.000 0.217 13 G C 1.485 176.238 174.900 -0.244 0.000 1.158 13 G CA 0.555 45.533 45.100 -0.202 0.000 0.771 13 G HN 0.456 nan 8.290 nan 0.000 0.545 14 Q N 0.107 119.687 119.800 -0.368 0.000 2.124 14 Q HA 0.015 4.108 4.340 -0.413 0.000 0.202 14 Q C 2.749 178.625 176.000 -0.206 0.000 0.977 14 Q CA 0.667 56.279 55.803 -0.318 0.000 0.850 14 Q CB -0.323 28.142 28.738 -0.455 0.000 0.901 14 Q HN 0.328 nan 8.270 nan 0.000 0.429 15 R N 0.194 120.558 120.500 -0.228 0.000 2.092 15 R HA 0.007 4.099 4.340 -0.413 0.000 0.231 15 R C 2.087 178.344 176.300 -0.071 0.000 1.119 15 R CA 1.125 57.133 56.100 -0.154 0.000 0.970 15 R CB -0.492 29.684 30.300 -0.207 0.000 0.864 15 R HN 0.240 nan 8.270 nan 0.000 0.440 16 A N 1.100 123.868 122.820 -0.088 0.000 1.902 16 A HA -0.155 3.918 4.320 -0.413 0.000 0.217 16 A C 2.148 179.717 177.584 -0.026 0.000 1.181 16 A CA 1.058 53.126 52.037 0.051 0.000 0.623 16 A CB -0.507 18.529 19.000 0.061 0.000 0.818 16 A HN 0.224 nan 8.150 nan 0.000 0.443 17 L N -0.015 121.166 121.223 -0.070 0.000 2.027 17 L HA -0.109 3.983 4.340 -0.413 0.000 0.206 17 L C 2.141 178.976 176.870 -0.059 0.000 1.074 17 L CA 1.634 56.429 54.840 -0.075 0.000 0.745 17 L CB -0.424 41.589 42.059 -0.078 0.000 0.898 17 L HN 0.345 nan 8.230 nan 0.000 0.433 18 I N -0.464 120.073 120.570 -0.055 0.000 2.208 18 I HA -0.314 3.608 4.170 -0.413 0.000 0.245 18 I C 2.536 178.636 176.117 -0.028 0.000 1.097 18 I CA 1.455 62.732 61.300 -0.038 0.000 1.363 18 I CB -1.210 36.767 38.000 -0.038 0.000 1.051 18 I HN 0.485 nan 8.210 nan 0.000 0.413 19 Q N 0.387 120.174 119.800 -0.021 0.000 2.084 19 Q HA -0.127 3.965 4.340 -0.413 0.000 0.202 19 Q C 2.424 178.407 176.000 -0.029 0.000 0.978 19 Q CA 1.770 57.565 55.803 -0.014 0.000 0.844 19 Q CB -0.199 28.539 28.738 0.000 0.000 0.898 19 Q HN 0.550 nan 8.270 nan 0.000 0.426 20 A N 0.612 123.407 122.820 -0.042 0.000 1.930 20 A HA -0.169 3.903 4.320 -0.413 0.000 0.217 20 A C 2.031 179.586 177.584 -0.048 0.000 1.175 20 A CA 1.236 53.240 52.037 -0.054 0.000 0.627 20 A CB -0.420 18.532 19.000 -0.080 0.000 0.815 20 A HN 0.281 nan 8.150 nan 0.000 0.443 21 M N -0.986 118.587 119.600 -0.044 0.000 2.099 21 M HA -0.220 4.012 4.480 -0.413 0.000 0.262 21 M C 2.472 178.757 176.300 -0.024 0.000 1.067 21 M CA 1.720 57.000 55.300 -0.033 0.000 1.124 21 M CB -0.437 32.147 32.600 -0.027 0.000 1.353 21 M HN 0.491 nan 8.290 nan 0.000 0.410 22 Q N 0.324 120.112 119.800 -0.021 0.000 2.050 22 Q HA -0.142 3.950 4.340 -0.413 0.000 0.202 22 Q C 2.007 177.996 176.000 -0.019 0.000 0.980 22 Q CA 1.435 57.229 55.803 -0.015 0.000 0.840 22 Q CB -0.221 28.513 28.738 -0.007 0.000 0.898 22 Q HN 0.541 nan 8.270 nan 0.000 0.424 23 I N 0.840 121.394 120.570 -0.026 0.000 2.226 23 I HA -0.254 3.668 4.170 -0.413 0.000 0.245 23 I C 2.504 178.601 176.117 -0.035 0.000 1.100 23 I CA 1.291 62.570 61.300 -0.036 0.000 1.374 23 I CB -0.382 37.589 38.000 -0.049 0.000 1.057 23 I HN 0.220 nan 8.210 nan 0.000 0.413 24 S N 1.016 116.698 115.700 -0.031 0.000 2.474 24 S HA -0.017 4.205 4.470 -0.413 0.000 0.235 24 S C 1.845 176.434 174.600 -0.018 0.000 0.997 24 S CA 0.748 58.933 58.200 -0.024 0.000 0.949 24 S CB -0.246 62.940 63.200 -0.024 0.000 0.766 24 S HN 0.399 nan 8.310 nan 0.000 0.517 25 A N 0.613 123.423 122.820 -0.017 0.000 2.308 25 A HA 0.520 4.592 4.320 -0.413 0.000 0.217 25 A C 0.844 178.420 177.584 -0.013 0.000 1.216 25 A CA -0.421 51.609 52.037 -0.012 0.000 0.864 25 A CB -0.432 18.563 19.000 -0.010 0.000 0.902 25 A HN 0.561 nan 8.150 nan 0.000 0.499 26 M N 0.862 120.451 119.600 -0.019 0.000 2.268 26 M HA 0.110 4.342 4.480 -0.413 0.000 0.349 26 M C -1.663 174.626 176.300 -0.018 0.000 1.485 26 M CA -1.291 53.996 55.300 -0.020 0.000 1.094 26 M CB 0.690 33.273 32.600 -0.028 0.000 1.843 26 M HN -0.035 nan 8.290 nan 0.000 0.460 27 P HA -0.198 nan 4.420 nan 0.000 0.216 27 P C 0.762 178.053 177.300 -0.014 0.000 1.150 27 P CA 1.319 64.412 63.100 -0.012 0.000 0.843 27 P CB 0.104 31.798 31.700 -0.010 0.000 0.787 28 E N -1.030 119.159 120.200 -0.018 0.000 2.110 28 E HA -0.178 3.924 4.350 -0.413 0.000 0.193 28 E C 1.861 178.448 176.600 -0.021 0.000 0.988 28 E CA 0.882 57.270 56.400 -0.020 0.000 0.804 28 E CB -0.591 29.094 29.700 -0.025 0.000 0.745 28 E HN 0.168 nan 8.360 nan 0.000 0.458 29 L N 0.544 121.751 121.223 -0.026 0.000 2.072 29 L HA -0.110 3.982 4.340 -0.413 0.000 0.205 29 L C 2.232 179.093 176.870 -0.016 0.000 1.079 29 L CA 1.093 55.917 54.840 -0.028 0.000 0.752 29 L CB -0.264 41.772 42.059 -0.039 0.000 0.906 29 L HN -0.115 nan 8.230 nan 0.000 0.436 30 V N 0.089 119.996 119.914 -0.012 0.000 2.282 30 V HA -0.355 3.517 4.120 -0.413 0.000 0.249 30 V C 2.606 178.699 176.094 -0.003 0.000 1.057 30 V CA 2.236 64.533 62.300 -0.005 0.000 1.032 30 V CB -0.700 31.120 31.823 -0.004 0.000 0.645 30 V HN 0.629 nan 8.190 nan 0.000 0.447 31 E N 0.040 120.237 120.200 -0.005 0.000 2.072 31 E HA -0.205 3.897 4.350 -0.413 0.000 0.191 31 E C 2.235 178.835 176.600 -0.000 0.000 0.985 31 E CA 1.282 57.680 56.400 -0.002 0.000 0.801 31 E CB -0.248 29.449 29.700 -0.004 0.000 0.750 31 E HN 0.560 nan 8.360 nan 0.000 0.452 32 A N 0.496 123.314 122.820 -0.003 0.000 1.933 32 A HA -0.129 3.943 4.320 -0.413 0.000 0.218 32 A C 2.371 179.960 177.584 0.008 0.000 1.175 32 A CA 1.391 53.429 52.037 0.001 0.000 0.628 32 A CB -0.554 18.444 19.000 -0.004 0.000 0.814 32 A HN 0.238 nan 8.150 nan 0.000 0.444 33 V N -0.241 119.677 119.914 0.007 0.000 2.358 33 V HA -0.286 3.586 4.120 -0.413 0.000 0.246 33 V C 2.604 178.706 176.094 0.013 0.000 1.047 33 V CA 2.142 64.450 62.300 0.013 0.000 1.035 33 V CB -0.838 30.992 31.823 0.012 0.000 0.658 33 V HN 0.633 nan 8.190 nan 0.000 0.452 34 Q N -0.342 119.464 119.800 0.009 0.000 2.124 34 Q HA -0.186 3.906 4.340 -0.413 0.000 0.202 34 Q C 2.102 178.108 176.000 0.009 0.000 0.977 34 Q CA 1.128 56.937 55.803 0.009 0.000 0.850 34 Q CB -0.104 28.637 28.738 0.006 0.000 0.901 34 Q HN 0.446 nan 8.270 nan 0.000 0.429 35 K N 0.275 120.680 120.400 0.009 0.000 2.459 35 K HA 0.053 4.125 4.320 -0.413 0.000 0.193 35 K C 0.125 176.733 176.600 0.012 0.000 1.030 35 K CA 0.222 56.514 56.287 0.009 0.000 1.026 35 K CB 0.244 32.748 32.500 0.007 0.000 0.809 35 K HN 0.198 nan 8.250 nan 0.000 0.504 36 R N 1.601 122.110 120.500 0.016 0.000 3.516 36 R HA -0.150 3.942 4.340 -0.413 0.000 0.271 36 R C -0.395 175.918 176.300 0.022 0.000 1.098 36 R CA 0.605 56.717 56.100 0.021 0.000 0.732 36 R CB -1.911 28.400 30.300 0.019 0.000 1.152 36 R HN 0.163 nan 8.270 nan 0.000 0.455 37 D N 1.119 121.532 120.400 0.021 0.000 2.483 37 D HA 0.124 4.516 4.640 -0.413 0.000 0.220 37 D C 1.353 177.673 176.300 0.033 0.000 1.173 37 D CA -0.146 53.867 54.000 0.022 0.000 0.964 37 D CB 0.392 41.202 40.800 0.015 0.000 1.046 37 D HN 0.252 nan 8.370 nan 0.000 0.517 38 L N 2.445 123.691 121.223 0.040 0.000 2.042 38 L HA -0.209 3.883 4.340 -0.413 0.000 0.210 38 L C 2.434 179.346 176.870 0.069 0.000 1.076 38 L CA 1.373 56.250 54.840 0.060 0.000 0.749 38 L CB -0.437 41.654 42.059 0.052 0.000 0.893 38 L HN 0.360 nan 8.230 nan 0.000 0.432 39 A N -0.014 122.835 122.820 0.048 0.000 1.930 39 A HA -0.224 3.848 4.320 -0.413 0.000 0.217 39 A C 2.469 180.078 177.584 0.041 0.000 1.175 39 A CA 1.636 53.700 52.037 0.046 0.000 0.627 39 A CB -0.529 18.489 19.000 0.030 0.000 0.815 39 A HN 0.345 nan 8.150 nan 0.000 0.443 40 R N -0.321 120.197 120.500 0.029 0.000 2.075 40 R HA -0.021 4.071 4.340 -0.413 0.000 0.232 40 R C 1.911 178.216 176.300 0.008 0.000 1.126 40 R CA 1.456 57.565 56.100 0.014 0.000 0.963 40 R CB -0.358 29.947 30.300 0.007 0.000 0.858 40 R HN 0.542 nan 8.270 nan 0.000 0.435 41 I N 1.055 121.637 120.570 0.021 0.000 2.226 41 I HA -0.311 3.611 4.170 -0.413 0.000 0.245 41 I C 2.609 178.717 176.117 -0.016 0.000 1.100 41 I CA 1.441 62.741 61.300 -0.001 0.000 1.374 41 I CB -0.312 37.713 38.000 0.042 0.000 1.057 41 I HN 0.242 nan 8.210 nan 0.000 0.413 42 K N 1.373 121.837 120.400 0.106 0.000 2.063 42 K HA -0.213 3.859 4.320 -0.413 0.000 0.208 42 K C 2.188 178.828 176.600 0.068 0.000 1.048 42 K CA 1.614 58.018 56.287 0.195 0.000 0.928 42 K CB -0.134 32.501 32.500 0.225 0.000 0.713 42 K HN 0.302 nan 8.250 nan 0.000 0.442 43 A N 1.093 123.933 122.820 0.033 0.000 1.972 43 A HA -0.108 3.964 4.320 -0.413 0.000 0.219 43 A C 2.075 179.641 177.584 -0.029 0.000 1.169 43 A CA 1.228 53.269 52.037 0.007 0.000 0.635 43 A CB -0.423 18.580 19.000 0.005 0.000 0.810 43 A HN 0.323 nan 8.150 nan 0.000 0.446 44 L N -0.609 120.580 121.223 -0.058 0.000 2.068 44 L HA -0.065 4.027 4.340 -0.413 0.000 0.204 44 L C 2.257 179.047 176.870 -0.134 0.000 1.076 44 L CA 0.581 55.370 54.840 -0.085 0.000 0.753 44 L CB -0.294 41.715 42.059 -0.084 0.000 0.910 44 L HN 0.284 nan 8.230 nan 0.000 0.439 45 I N -0.553 119.871 120.570 -0.243 0.000 2.480 45 I HA -0.169 3.753 4.170 -0.413 0.000 0.251 45 I C 2.029 178.005 176.117 -0.234 0.000 1.124 45 I CA 0.989 62.060 61.300 -0.382 0.000 1.444 45 I CB -1.081 36.348 38.000 -0.953 0.000 1.098 45 I HN 0.216 nan 8.210 nan 0.000 0.428 46 D N 1.605 121.949 120.400 -0.094 0.000 2.106 46 D HA -0.162 4.230 4.640 -0.413 0.000 0.191 46 D C -0.442 175.876 176.300 0.029 0.000 0.997 46 D CA 1.723 55.758 54.000 0.059 0.000 0.834 46 D CB -1.580 39.281 40.800 0.102 0.000 0.956 46 D HN 0.230 nan 8.370 nan 0.000 0.448 47 P HA -0.083 nan 4.420 nan 0.000 0.218 47 P C 1.684 179.009 177.300 0.042 0.000 1.149 47 P CA 1.158 64.263 63.100 0.008 0.000 0.817 47 P CB -0.090 31.590 31.700 -0.034 0.000 0.785 48 M N -1.660 117.947 119.600 0.012 0.000 2.132 48 M HA -0.114 4.118 4.480 -0.413 0.000 0.263 48 M C 2.396 178.728 176.300 0.053 0.000 1.065 48 M CA 1.440 56.772 55.300 0.053 0.000 1.122 48 M CB -0.589 32.003 32.600 -0.014 0.000 1.365 48 M HN -0.170 nan 8.290 nan 0.000 0.411 49 R N 0.435 120.942 120.500 0.012 0.000 2.091 49 R HA -0.133 3.959 4.340 -0.413 0.000 0.238 49 R C 2.341 178.654 176.300 0.022 0.000 1.136 49 R CA 2.105 58.211 56.100 0.010 0.000 0.959 49 R CB -0.766 29.574 30.300 0.067 0.000 0.856 49 R HN 0.355 nan 8.270 nan 0.000 0.437 50 S N -0.316 115.421 115.700 0.061 0.000 2.355 50 S HA -0.142 4.080 4.470 -0.413 0.000 0.222 50 S C 1.889 176.558 174.600 0.115 0.000 1.031 50 S CA 1.097 59.341 58.200 0.073 0.000 0.993 50 S CB -0.430 62.819 63.200 0.082 0.000 0.859 50 S HN 0.395 nan 8.310 nan 0.000 0.453 51 F N 2.306 122.237 119.950 -0.031 0.000 2.163 51 F HA 0.311 4.831 4.527 -0.012 0.000 0.297 51 F C 1.538 177.319 175.800 -0.031 0.000 1.094 51 F CA 0.883 58.866 58.000 -0.028 0.000 1.290 51 F CB -0.864 38.120 39.000 -0.027 0.000 1.017 51 F HN 0.206 nan 8.300 nan 0.000 0.483 52 S N 0.518 116.172 115.700 -0.078 0.000 2.584 52 S HA -0.005 4.217 4.470 -0.413 0.000 0.270 52 S C 0.868 175.360 174.600 -0.179 0.000 1.346 52 S CA -0.033 58.062 58.200 -0.174 0.000 1.018 52 S CB 0.406 63.540 63.200 -0.110 0.000 0.899 52 S HN 0.481 nan 8.310 nan 0.000 0.542 53 D N 1.612 121.920 120.400 -0.154 0.000 2.339 53 D HA 0.192 4.584 4.640 -0.413 0.000 0.217 53 D C 0.691 176.819 176.300 -0.286 0.000 1.050 53 D CA 0.012 53.940 54.000 -0.119 0.000 0.856 53 D CB -0.670 40.125 40.800 -0.008 0.000 0.922 53 D HN 0.513 nan 8.370 nan 0.000 0.518 54 A N 0.413 122.907 122.820 -0.543 0.000 2.466 54 A HA 0.255 4.327 4.320 -0.413 0.000 0.238 54 A C 1.465 178.652 177.584 -0.663 0.000 1.074 54 A CA 0.148 51.469 52.037 -1.192 0.000 0.774 54 A CB 0.268 18.721 19.000 -0.912 0.000 1.015 54 A HN 0.138 nan 8.150 nan 0.000 0.498 55 T N 0.260 114.413 114.554 -0.668 0.000 2.857 55 T HA 0.140 4.242 4.350 -0.413 0.000 0.266 55 T C 0.159 174.791 174.700 -0.114 0.000 1.048 55 T CA 2.218 64.155 62.100 -0.273 0.000 1.139 55 T CB -0.451 68.348 68.868 -0.115 0.000 0.874 55 T HN 0.838 nan 8.240 nan 0.000 0.455 56 Y N -1.362 118.803 120.300 -0.225 0.000 2.656 56 Y HA 0.705 5.007 4.550 -0.412 0.000 0.334 56 Y C -1.954 173.866 175.900 -0.133 0.000 1.179 56 Y CA -2.324 55.680 58.100 -0.160 0.000 1.050 56 Y CB 0.895 39.243 38.460 -0.186 0.000 1.308 56 Y HN -0.116 nan 8.280 nan 0.000 0.456 57 I N 1.779 122.465 120.570 0.194 0.000 2.569 57 I HA 0.516 4.438 4.170 -0.413 0.000 0.290 57 I C -1.053 175.232 176.117 0.279 0.000 1.088 57 I CA -0.747 60.638 61.300 0.141 0.000 1.047 57 I CB 2.696 40.707 38.000 0.018 0.000 1.237 57 I HN 0.765 nan 8.210 nan 0.000 0.421 58 T N 4.995 119.694 114.554 0.241 0.000 2.841 58 T HA 0.600 4.702 4.350 -0.413 0.000 0.283 58 T C -0.599 174.209 174.700 0.181 0.000 1.000 58 T CA -0.497 61.739 62.100 0.226 0.000 0.977 58 T CB 2.232 71.209 68.868 0.181 0.000 0.979 58 T HN 0.183 nan 8.240 nan 0.000 0.446 59 V N 2.223 122.262 119.914 0.210 0.000 2.487 59 V HA 0.837 4.709 4.120 -0.413 0.000 0.298 59 V C 0.470 176.638 176.094 0.123 0.000 1.028 59 V CA -0.637 61.738 62.300 0.125 0.000 0.860 59 V CB 1.848 33.724 31.823 0.089 0.000 0.991 59 V HN 1.042 nan 8.190 nan 0.000 0.427 60 G N 2.399 111.250 108.800 0.085 0.000 2.498 60 G HA2 0.661 4.373 3.960 -0.413 0.000 0.312 60 G HA3 0.661 4.373 3.960 -0.413 0.000 0.312 60 G C -1.034 173.899 174.900 0.054 0.000 1.230 60 G CA -0.550 44.594 45.100 0.073 0.000 0.968 60 G HN 0.728 nan 8.290 nan 0.000 0.481 61 D N -0.369 120.060 120.400 0.047 0.000 2.440 61 D HA 0.421 4.813 4.640 -0.413 0.000 0.269 61 D C 1.647 177.968 176.300 0.035 0.000 1.249 61 D CA 0.118 54.140 54.000 0.037 0.000 1.055 61 D CB 0.585 41.405 40.800 0.032 0.000 1.104 61 D HN 0.444 nan 8.370 nan 0.000 0.561 62 A N -0.561 122.276 122.820 0.029 0.000 2.024 62 A HA -0.102 3.970 4.320 -0.413 0.000 0.220 62 A C 1.958 179.560 177.584 0.030 0.000 1.164 62 A CA 1.606 53.660 52.037 0.029 0.000 0.643 62 A CB -0.735 18.280 19.000 0.024 0.000 0.806 62 A HN 0.448 nan 8.150 nan 0.000 0.451 63 S N -1.840 113.877 115.700 0.028 0.000 2.575 63 S HA 0.384 4.606 4.470 -0.413 0.000 0.215 63 S C 1.353 175.971 174.600 0.031 0.000 0.966 63 S CA 0.665 58.881 58.200 0.027 0.000 0.911 63 S CB 0.255 63.468 63.200 0.021 0.000 0.780 63 S HN 1.596 nan 8.310 nan 0.000 0.514 64 G N 1.867 110.690 108.800 0.037 0.000 2.157 64 G HA2 -0.291 3.421 3.960 -0.413 0.000 0.248 64 G HA3 -0.291 3.421 3.960 -0.413 0.000 0.248 64 G C -0.053 174.870 174.900 0.037 0.000 0.979 64 G CA 0.116 45.242 45.100 0.042 0.000 0.650 64 G HN 0.563 nan 8.290 nan 0.000 0.529 65 Q N 0.687 120.506 119.800 0.032 0.000 2.304 65 Q HA 0.460 4.552 4.340 -0.413 0.000 0.260 65 Q C 0.664 176.687 176.000 0.039 0.000 0.965 65 Q CA -0.607 55.212 55.803 0.026 0.000 0.898 65 Q CB 0.396 29.146 28.738 0.020 0.000 1.196 65 Q HN 0.486 nan 8.270 nan 0.000 0.402 66 R N 4.011 124.534 120.500 0.038 0.000 2.489 66 R HA 0.068 4.160 4.340 -0.413 0.000 0.287 66 R C 0.532 176.872 176.300 0.068 0.000 1.053 66 R CA 0.107 56.247 56.100 0.065 0.000 1.036 66 R CB 0.511 30.850 30.300 0.065 0.000 0.966 66 R HN 0.740 nan 8.270 nan 0.000 0.432 67 L N 2.455 123.739 121.223 0.101 0.000 2.556 67 L HA 0.204 4.297 4.340 -0.413 0.000 0.226 67 L C -0.108 176.874 176.870 0.187 0.000 1.089 67 L CA 0.141 55.047 54.840 0.110 0.000 0.864 67 L CB 0.233 42.351 42.059 0.097 0.000 1.067 67 L HN 0.558 nan 8.230 nan 0.000 0.477 68 Y N -0.136 120.197 120.300 0.054 0.000 2.480 68 Y HA 0.530 4.835 4.550 -0.409 0.000 0.329 68 Y C -1.214 174.753 175.900 0.111 0.000 1.127 68 Y CA -1.058 57.080 58.100 0.063 0.000 1.037 68 Y CB 1.199 39.681 38.460 0.036 0.000 1.320 68 Y HN -0.101 nan 8.280 nan 0.000 0.446 69 H N 4.117 122.868 119.070 -0.531 0.000 3.042 69 H HA 0.326 4.636 4.556 -0.411 0.000 0.346 69 H C 0.096 175.079 175.328 -0.574 0.000 1.294 69 H CA 0.126 55.971 56.048 -0.339 0.000 1.141 69 H CB 2.224 31.876 29.762 -0.183 0.000 1.872 69 H HN 0.682 nan 8.280 nan 0.000 0.541 70 V N 0.405 120.053 119.914 -0.442 0.000 2.626 70 V HA 0.015 3.887 4.120 -0.413 0.000 0.252 70 V C 0.339 176.402 176.094 -0.051 0.000 1.067 70 V CA 1.065 63.231 62.300 -0.222 0.000 1.081 70 V CB -0.439 31.307 31.823 -0.129 0.000 0.686 70 V HN 0.409 nan 8.190 nan 0.000 0.468 71 N N 2.011 120.835 118.700 0.208 0.000 2.457 71 N HA 0.349 4.841 4.740 -0.413 0.000 0.250 71 N C -1.707 173.787 175.510 -0.027 0.000 0.982 71 N CA -1.788 51.303 53.050 0.068 0.000 0.941 71 N CB 1.531 40.050 38.487 0.053 0.000 1.120 71 N HN 0.220 nan 8.380 nan 0.000 0.505 72 P HA -0.193 nan 4.420 nan 0.000 0.216 72 P C 0.275 177.525 177.300 -0.083 0.000 1.154 72 P CA 1.388 64.440 63.100 -0.080 0.000 0.865 72 P CB 0.511 32.176 31.700 -0.059 0.000 0.789 73 D N -0.269 120.079 120.400 -0.087 0.000 2.263 73 D HA -0.114 4.278 4.640 -0.413 0.000 0.208 73 D C 1.856 178.080 176.300 -0.127 0.000 0.971 73 D CA 0.796 54.741 54.000 -0.091 0.000 0.867 73 D CB -0.327 40.423 40.800 -0.082 0.000 0.929 73 D HN 0.326 nan 8.370 nan 0.000 0.492 74 E N 0.226 120.305 120.200 -0.201 0.000 2.358 74 E HA 0.015 4.117 4.350 -0.413 0.000 0.195 74 E C 0.982 177.485 176.600 -0.161 0.000 1.010 74 E CA -0.018 56.214 56.400 -0.281 0.000 0.856 74 E CB 0.506 29.788 29.700 -0.696 0.000 0.795 74 E HN 0.396 nan 8.360 nan 0.000 0.504 75 I N 0.913 121.422 120.570 -0.101 0.000 2.618 75 I HA 0.006 3.928 4.170 -0.413 0.000 0.284 75 I C 1.475 177.572 176.117 -0.035 0.000 1.146 75 I CA 0.901 62.175 61.300 -0.043 0.000 1.425 75 I CB 0.568 38.548 38.000 -0.033 0.000 1.383 75 I HN 0.204 nan 8.210 nan 0.000 0.562 76 G N 4.822 113.614 108.800 -0.014 0.000 2.213 76 G HA2 -0.226 3.486 3.960 -0.413 0.000 0.236 76 G HA3 -0.226 3.486 3.960 -0.413 0.000 0.236 76 G C 0.252 175.140 174.900 -0.020 0.000 0.991 76 G CA -0.378 44.714 45.100 -0.012 0.000 0.629 76 G HN 0.558 nan 8.290 nan 0.000 0.517 77 K N 0.710 121.088 120.400 -0.036 0.000 2.095 77 K HA 0.615 4.687 4.320 -0.413 0.000 0.252 77 K C 0.270 176.854 176.600 -0.026 0.000 0.977 77 K CA -0.041 56.221 56.287 -0.040 0.000 0.900 77 K CB 1.677 34.135 32.500 -0.071 0.000 1.060 77 K HN 0.157 nan 8.250 nan 0.000 0.449 78 S N 1.595 117.284 115.700 -0.018 0.000 2.565 78 S HA 0.195 4.417 4.470 -0.413 0.000 0.276 78 S C 0.060 174.658 174.600 -0.002 0.000 1.326 78 S CA -0.620 57.579 58.200 -0.003 0.000 1.045 78 S CB 0.268 63.469 63.200 0.001 0.000 0.918 78 S HN 0.417 nan 8.310 nan 0.000 0.505 79 M N 4.473 124.084 119.600 0.018 0.000 2.266 79 M HA 0.188 4.421 4.480 -0.413 0.000 0.340 79 M C 0.609 176.925 176.300 0.027 0.000 1.486 79 M CA 0.000 55.318 55.300 0.030 0.000 1.209 79 M CB 0.527 33.161 32.600 0.056 0.000 1.714 79 M HN 0.664 nan 8.290 nan 0.000 0.459 80 E N 2.040 122.250 120.200 0.017 0.000 2.501 80 E HA 0.114 4.216 4.350 -0.413 0.000 0.201 80 E C 1.730 178.346 176.600 0.025 0.000 1.016 80 E CA 0.028 56.438 56.400 0.017 0.000 0.920 80 E CB 0.563 30.266 29.700 0.005 0.000 1.023 80 E HN 0.978 nan 8.360 nan 0.000 0.474 81 G N 1.094 109.915 108.800 0.035 0.000 2.462 81 G HA2 -0.164 3.548 3.960 -0.413 0.000 0.220 81 G HA3 -0.164 3.548 3.960 -0.413 0.000 0.220 81 G C 1.276 176.205 174.900 0.049 0.000 1.121 81 G CA 0.838 45.964 45.100 0.044 0.000 0.758 81 G HN 0.424 nan 8.290 nan 0.000 0.559 82 G N 0.439 109.270 108.800 0.052 0.000 2.157 82 G HA2 -0.276 3.436 3.960 -0.413 0.000 0.248 82 G HA3 -0.276 3.436 3.960 -0.413 0.000 0.248 82 G C 0.627 175.563 174.900 0.060 0.000 0.979 82 G CA 0.859 45.988 45.100 0.048 0.000 0.650 82 G HN 0.836 nan 8.290 nan 0.000 0.529 83 D N -0.468 119.988 120.400 0.093 0.000 2.538 83 D HA 0.402 4.795 4.640 -0.413 0.000 0.231 83 D C 1.181 177.616 176.300 0.225 0.000 1.229 83 D CA 0.514 54.595 54.000 0.135 0.000 0.828 83 D CB -0.015 40.880 40.800 0.159 0.000 1.035 83 D HN 0.149 nan 8.370 nan 0.000 0.495 84 S N 0.006 115.809 115.700 0.172 0.000 2.540 84 S HA 0.038 4.260 4.470 -0.413 0.000 0.222 84 S C 0.977 175.683 174.600 0.176 0.000 1.008 84 S CA -0.265 58.056 58.200 0.203 0.000 0.939 84 S CB 0.515 63.792 63.200 0.128 0.000 0.865 84 S HN 0.067 nan 8.310 nan 0.000 0.499 85 D N 2.395 122.861 120.400 0.110 0.000 2.123 85 D HA -0.098 4.294 4.640 -0.413 0.000 0.196 85 D C 1.868 178.210 176.300 0.070 0.000 0.992 85 D CA 1.042 55.083 54.000 0.070 0.000 0.833 85 D CB -0.052 40.766 40.800 0.030 0.000 0.954 85 D HN 0.207 nan 8.370 nan 0.000 0.455 86 E N 0.092 120.316 120.200 0.041 0.000 2.204 86 E HA -0.061 4.042 4.350 -0.413 0.000 0.194 86 E C 1.899 178.611 176.600 0.186 0.000 0.989 86 E CA 0.706 57.111 56.400 0.009 0.000 0.824 86 E CB -0.169 29.365 29.700 -0.276 0.000 0.756 86 E HN 0.291 nan 8.360 nan 0.000 0.477 87 A N 0.610 123.630 122.820 0.333 0.000 1.878 87 A HA 0.029 4.101 4.320 -0.413 0.000 0.213 87 A C 2.309 179.972 177.584 0.131 0.000 1.192 87 A CA 0.434 52.624 52.037 0.254 0.000 0.619 87 A CB -0.495 18.620 19.000 0.191 0.000 0.837 87 A HN 0.156 nan 8.150 nan 0.000 0.446 88 L N -0.613 120.678 121.223 0.114 0.000 2.093 88 L HA -0.079 4.013 4.340 -0.413 0.000 0.208 88 L C 2.263 179.168 176.870 0.058 0.000 1.085 88 L CA 1.102 55.986 54.840 0.074 0.000 0.755 88 L CB -0.293 41.806 42.059 0.067 0.000 0.904 88 L HN 0.376 nan 8.230 nan 0.000 0.435 89 I N -1.088 119.516 120.570 0.057 0.000 2.810 89 I HA -0.061 3.861 4.170 -0.413 0.000 0.262 89 I C 1.311 177.451 176.117 0.038 0.000 1.131 89 I CA 0.542 61.866 61.300 0.040 0.000 1.453 89 I CB 0.028 38.047 38.000 0.030 0.000 1.161 89 I HN 0.203 nan 8.210 nan 0.000 0.444 90 N N 0.998 119.725 118.700 0.046 0.000 2.203 90 N HA 0.245 4.737 4.740 -0.413 0.000 0.207 90 N C 0.769 176.313 175.510 0.056 0.000 1.130 90 N CA 0.683 53.758 53.050 0.041 0.000 0.861 90 N CB 1.073 39.575 38.487 0.025 0.000 1.005 90 N HN 0.204 nan 8.380 nan 0.000 0.507 91 A N 0.442 123.305 122.820 0.071 0.000 2.826 91 A HA -0.228 3.844 4.320 -0.413 0.000 0.274 91 A C 0.125 177.766 177.584 0.094 0.000 1.443 91 A CA 1.082 53.163 52.037 0.072 0.000 0.833 91 A CB -1.645 17.383 19.000 0.047 0.000 1.023 91 A HN 0.091 nan 8.150 nan 0.000 0.600 92 K N 0.348 120.837 120.400 0.149 0.000 2.118 92 K HA 0.624 4.696 4.320 -0.413 0.000 0.264 92 K C 0.048 176.816 176.600 0.280 0.000 1.000 92 K CA -0.150 56.259 56.287 0.204 0.000 0.929 92 K CB 1.276 33.900 32.500 0.207 0.000 1.021 92 K HN 0.328 nan 8.250 nan 0.000 0.463 93 S N 1.526 117.353 115.700 0.211 0.000 2.473 93 S HA 0.680 4.902 4.470 -0.413 0.000 0.307 93 S C -1.068 173.619 174.600 0.144 0.000 1.094 93 S CA -0.769 57.457 58.200 0.044 0.000 1.070 93 S CB 0.504 63.704 63.200 -0.000 0.000 1.019 93 S HN 0.564 nan 8.310 nan 0.000 0.480 94 Y N -1.104 119.206 120.300 0.017 0.000 2.750 94 Y HA 0.701 5.005 4.550 -0.410 0.000 0.335 94 Y C -1.492 174.418 175.900 0.018 0.000 1.252 94 Y CA -1.479 56.631 58.100 0.018 0.000 1.064 94 Y CB 0.285 38.759 38.460 0.024 0.000 1.321 94 Y HN 0.265 nan 8.280 nan 0.000 0.451 95 V N 1.935 121.966 119.914 0.195 0.000 2.427 95 V HA 0.690 4.562 4.120 -0.413 0.000 0.286 95 V C -0.183 176.059 176.094 0.247 0.000 1.034 95 V CA -0.097 62.277 62.300 0.123 0.000 0.893 95 V CB 1.114 32.978 31.823 0.069 0.000 0.982 95 V HN 0.849 nan 8.190 nan 0.000 0.452 96 S N 3.364 119.184 115.700 0.201 0.000 2.632 96 S HA 0.814 5.036 4.470 -0.413 0.000 0.289 96 S C -1.427 173.264 174.600 0.151 0.000 1.115 96 S CA -0.536 57.797 58.200 0.222 0.000 0.889 96 S CB 2.077 65.463 63.200 0.310 0.000 1.116 96 S HN 0.711 nan 8.310 nan 0.000 0.486 97 V N 3.386 123.382 119.914 0.136 0.000 2.709 97 V HA 0.875 4.747 4.120 -0.413 0.000 0.308 97 V C -0.893 175.271 176.094 0.116 0.000 1.062 97 V CA -0.403 61.971 62.300 0.124 0.000 0.901 97 V CB 1.694 33.586 31.823 0.115 0.000 1.003 97 V HN 1.024 nan 8.190 nan 0.000 0.425 98 R N 3.932 124.505 120.500 0.120 0.000 2.687 98 R HA 0.358 4.450 4.340 -0.413 0.000 0.265 98 R C -1.551 174.809 176.300 0.100 0.000 1.048 98 R CA -0.837 55.325 56.100 0.102 0.000 0.884 98 R CB 1.822 32.183 30.300 0.102 0.000 1.258 98 R HN 0.743 nan 8.270 nan 0.000 0.469 99 K N 1.836 122.280 120.400 0.075 0.000 2.206 99 K HA 0.303 4.375 4.320 -0.413 0.000 0.268 99 K C -0.094 176.533 176.600 0.044 0.000 1.111 99 K CA -0.196 56.128 56.287 0.062 0.000 0.955 99 K CB 0.697 33.227 32.500 0.050 0.000 1.406 99 K HN 0.692 nan 8.250 nan 0.000 0.427 100 G N 0.525 109.349 108.800 0.040 0.000 2.509 100 G HA2 -0.021 3.691 3.960 -0.413 0.000 0.269 100 G HA3 -0.021 3.691 3.960 -0.413 0.000 0.269 100 G C 0.892 175.784 174.900 -0.013 0.000 1.416 100 G CA -0.093 45.012 45.100 0.007 0.000 1.052 100 G HN 0.595 nan 8.290 nan 0.000 0.542 101 S N -0.992 114.687 115.700 -0.036 0.000 2.400 101 S HA -0.107 4.115 4.470 -0.413 0.000 0.232 101 S C 2.057 176.639 174.600 -0.031 0.000 1.025 101 S CA 1.294 59.470 58.200 -0.039 0.000 0.993 101 S CB -0.371 62.790 63.200 -0.065 0.000 0.808 101 S HN 0.342 nan 8.310 nan 0.000 0.478 102 L N 1.375 122.564 121.223 -0.057 0.000 2.591 102 L HA 0.371 4.464 4.340 -0.413 0.000 0.228 102 L C 1.305 178.188 176.870 0.021 0.000 1.133 102 L CA 0.180 54.996 54.840 -0.040 0.000 0.880 102 L CB -0.951 41.024 42.059 -0.141 0.000 1.033 102 L HN 0.675 nan 8.230 nan 0.000 0.450 103 G N -0.517 108.300 108.800 0.028 0.000 2.555 103 G HA2 -0.187 3.525 3.960 -0.413 0.000 0.686 103 G HA3 -0.187 3.525 3.960 -0.413 0.000 0.686 103 G C -0.473 174.475 174.900 0.080 0.000 1.275 103 G CA -0.471 44.660 45.100 0.052 0.000 0.871 103 G HN -0.057 nan 8.290 nan 0.000 0.603 104 S N -0.062 115.684 115.700 0.076 0.000 2.555 104 S HA 0.516 4.738 4.470 -0.413 0.000 0.293 104 S C 0.763 175.431 174.600 0.114 0.000 1.248 104 S CA 0.993 59.248 58.200 0.091 0.000 1.096 104 S CB -0.628 62.620 63.200 0.080 0.000 0.881 104 S HN 2.135 nan 8.310 nan 0.000 0.498 105 S N 5.235 121.022 115.700 0.144 0.000 2.569 105 S HA 0.604 4.826 4.470 -0.413 0.000 0.280 105 S C -0.794 173.896 174.600 0.149 0.000 1.111 105 S CA -1.091 57.209 58.200 0.166 0.000 0.887 105 S CB 0.961 64.338 63.200 0.295 0.000 1.095 105 S HN 0.619 nan 8.310 nan 0.000 0.476 106 L N 1.718 123.014 121.223 0.121 0.000 2.350 106 L HA 0.594 4.686 4.340 -0.413 0.000 0.275 106 L C -0.217 176.707 176.870 0.091 0.000 1.099 106 L CA -0.571 54.332 54.840 0.104 0.000 0.808 106 L CB 1.101 43.203 42.059 0.071 0.000 1.149 106 L HN 0.721 nan 8.230 nan 0.000 0.442 107 R N 1.525 122.074 120.500 0.082 0.000 2.686 107 R HA 0.592 4.684 4.340 -0.413 0.000 0.286 107 R C -0.314 175.982 176.300 -0.007 0.000 0.969 107 R CA -0.547 55.578 56.100 0.042 0.000 0.898 107 R CB 1.865 32.219 30.300 0.091 0.000 1.183 107 R HN 0.659 nan 8.270 nan 0.000 0.456 108 G N 1.943 110.713 108.800 -0.049 0.000 2.368 108 G HA2 0.514 4.226 3.960 -0.413 0.000 0.320 108 G HA3 0.514 4.226 3.960 -0.413 0.000 0.320 108 G C -0.867 173.930 174.900 -0.172 0.000 1.158 108 G CA -0.579 44.458 45.100 -0.105 0.000 0.912 108 G HN 0.274 nan 8.290 nan 0.000 0.456 109 K N 0.994 121.185 120.400 -0.349 0.000 2.371 109 K HA 0.706 4.778 4.320 -0.413 0.000 0.251 109 K C -1.124 175.241 176.600 -0.392 0.000 0.934 109 K CA -0.805 55.234 56.287 -0.412 0.000 0.798 109 K CB 2.424 34.515 32.500 -0.682 0.000 1.204 109 K HN 0.459 nan 8.250 nan 0.000 0.427 110 S N 2.146 117.725 115.700 -0.201 0.000 2.533 110 S HA 0.503 4.725 4.470 -0.413 0.000 0.271 110 S C -2.886 171.685 174.600 -0.049 0.000 1.143 110 S CA -1.266 56.867 58.200 -0.113 0.000 0.891 110 S CB 1.637 64.790 63.200 -0.078 0.000 1.105 110 S HN 0.334 nan 8.310 nan 0.000 0.468 111 P HA 0.405 nan 4.420 nan 0.000 0.274 111 P C -0.855 176.448 177.300 0.004 0.000 1.237 111 P CA -0.438 62.669 63.100 0.012 0.000 0.793 111 P CB 0.517 32.236 31.700 0.032 0.000 0.977 112 I N 1.708 122.283 120.570 0.009 0.000 2.359 112 I HA 0.291 4.213 4.170 -0.413 0.000 0.294 112 I C 0.650 176.773 176.117 0.010 0.000 0.987 112 I CA -0.345 60.958 61.300 0.005 0.000 1.225 112 I CB 0.939 38.942 38.000 0.005 0.000 1.366 112 I HN 0.249 nan 8.210 nan 0.000 0.466 113 Q N 3.973 123.778 119.800 0.008 0.000 2.397 113 Q HA 0.303 4.395 4.340 -0.413 0.000 0.275 113 Q C -1.205 174.800 176.000 0.008 0.000 1.090 113 Q CA -1.013 54.796 55.803 0.010 0.000 0.809 113 Q CB 2.699 31.444 28.738 0.012 0.000 1.362 113 Q HN 0.662 nan 8.270 nan 0.000 0.431 114 D N 0.225 120.631 120.400 0.009 0.000 2.478 114 D HA 0.263 4.655 4.640 -0.413 0.000 0.269 114 D C 0.590 176.894 176.300 0.006 0.000 1.232 114 D CA -0.310 53.694 54.000 0.007 0.000 1.059 114 D CB 0.371 41.176 40.800 0.007 0.000 1.104 114 D HN 0.513 nan 8.370 nan 0.000 0.566 115 A N -0.929 121.894 122.820 0.005 0.000 2.070 115 A HA -0.086 3.986 4.320 -0.413 0.000 0.220 115 A C 1.923 179.511 177.584 0.006 0.000 1.159 115 A CA 2.118 54.157 52.037 0.005 0.000 0.656 115 A CB -1.311 17.691 19.000 0.004 0.000 0.800 115 A HN 0.726 nan 8.150 nan 0.000 0.453 116 T N -5.167 109.391 114.554 0.007 0.000 3.100 116 T HA 0.398 4.500 4.350 -0.413 0.000 0.253 116 T C 1.435 176.140 174.700 0.009 0.000 1.118 116 T CA 1.099 63.204 62.100 0.007 0.000 1.058 116 T CB 0.187 69.060 68.868 0.008 0.000 0.953 116 T HN 1.605 nan 8.240 nan 0.000 0.515 117 G N 1.371 110.177 108.800 0.010 0.000 2.194 117 G HA2 -0.258 3.454 3.960 -0.413 0.000 0.236 117 G HA3 -0.258 3.454 3.960 -0.413 0.000 0.236 117 G C 0.020 174.928 174.900 0.014 0.000 0.987 117 G CA 0.098 45.205 45.100 0.012 0.000 0.635 117 G HN 0.835 nan 8.290 nan 0.000 0.520 118 K N 1.121 121.529 120.400 0.013 0.000 2.448 118 K HA 0.407 4.480 4.320 -0.413 0.000 0.278 118 K C 0.643 177.253 176.600 0.017 0.000 1.009 118 K CA -0.266 56.030 56.287 0.015 0.000 0.995 118 K CB 0.518 33.026 32.500 0.013 0.000 0.917 118 K HN 0.054 nan 8.250 nan 0.000 0.481 119 V N 7.051 126.977 119.914 0.021 0.000 2.508 119 V HA 0.034 3.906 4.120 -0.413 0.000 0.281 119 V C 1.034 177.141 176.094 0.022 0.000 1.041 119 V CA 0.115 62.429 62.300 0.024 0.000 1.016 119 V CB 0.612 32.454 31.823 0.031 0.000 0.984 119 V HN 0.796 nan 8.190 nan 0.000 0.478 120 I N 1.617 122.199 120.570 0.020 0.000 4.154 120 I HA 0.758 4.680 4.170 -0.413 0.000 0.334 120 I C 0.627 176.758 176.117 0.022 0.000 1.371 120 I CA 0.159 61.471 61.300 0.019 0.000 1.110 120 I CB 0.528 38.537 38.000 0.015 0.000 1.085 120 I HN 0.670 nan 8.210 nan 0.000 0.398 121 G N 1.449 110.264 108.800 0.025 0.000 2.325 121 G HA2 0.480 4.192 3.960 -0.413 0.000 0.295 121 G HA3 0.480 4.192 3.960 -0.413 0.000 0.295 121 G C -2.136 172.781 174.900 0.029 0.000 1.274 121 G CA -0.382 44.735 45.100 0.029 0.000 0.857 121 G HN 0.177 nan 8.290 nan 0.000 0.499 122 I N -0.637 119.951 120.570 0.030 0.000 2.775 122 I HA 0.650 4.572 4.170 -0.413 0.000 0.295 122 I C -1.353 174.776 176.117 0.020 0.000 1.287 122 I CA -0.996 60.318 61.300 0.023 0.000 1.029 122 I CB 2.178 40.201 38.000 0.038 0.000 1.282 122 I HN 0.472 nan 8.210 nan 0.000 0.426 123 V N 5.190 125.101 119.914 -0.004 0.000 2.495 123 V HA 0.558 4.430 4.120 -0.413 0.000 0.298 123 V C -0.311 175.772 176.094 -0.018 0.000 1.031 123 V CA -0.480 61.817 62.300 -0.005 0.000 0.871 123 V CB 1.731 33.537 31.823 -0.028 0.000 0.988 123 V HN 0.703 nan 8.190 nan 0.000 0.432 124 S N 3.760 119.472 115.700 0.019 0.000 2.605 124 S HA 0.711 4.933 4.470 -0.413 0.000 0.308 124 S C -1.028 173.576 174.600 0.007 0.000 1.113 124 S CA -0.435 57.779 58.200 0.024 0.000 1.049 124 S CB 1.424 64.692 63.200 0.113 0.000 1.001 124 S HN 0.469 nan 8.310 nan 0.000 0.480 125 V N 4.576 124.443 119.914 -0.078 0.000 2.384 125 V HA 0.781 4.653 4.120 -0.413 0.000 0.287 125 V C 0.800 176.700 176.094 -0.323 0.000 1.020 125 V CA -0.304 61.883 62.300 -0.188 0.000 0.850 125 V CB 1.339 33.097 31.823 -0.108 0.000 0.987 125 V HN 0.960 nan 8.190 nan 0.000 0.436 126 G N 3.301 111.584 108.800 -0.862 0.000 2.482 126 G HA2 0.665 4.378 3.960 -0.413 0.000 0.317 126 G HA3 0.665 4.378 3.960 -0.413 0.000 0.317 126 G C -1.923 172.476 174.900 -0.836 0.000 1.241 126 G CA -0.423 44.073 45.100 -1.006 0.000 0.967 126 G HN 0.454 nan 8.290 nan 0.000 0.482 127 Y N 0.825 120.907 120.300 -0.364 0.000 2.326 127 Y HA 0.369 4.670 4.550 -0.415 0.000 0.331 127 Y C 0.884 176.728 175.900 -0.093 0.000 0.962 127 Y CA -0.855 57.121 58.100 -0.206 0.000 1.167 127 Y CB 1.958 40.319 38.460 -0.166 0.000 1.148 127 Y HN 0.626 nan 8.280 nan 0.000 0.463 128 T N 0.928 115.525 114.554 0.071 0.000 2.799 128 T HA 0.208 4.310 4.350 -0.413 0.000 0.296 128 T C 1.377 176.097 174.700 0.034 0.000 0.947 128 T CA -0.270 61.883 62.100 0.089 0.000 1.141 128 T CB 0.496 69.415 68.868 0.085 0.000 0.891 128 T HN 0.657 nan 8.240 nan 0.000 0.533 129 I N 1.402 121.984 120.570 0.020 0.000 2.286 129 I HA -0.132 3.790 4.170 -0.413 0.000 0.248 129 I C 2.807 178.911 176.117 -0.021 0.000 1.115 129 I CA 1.287 62.555 61.300 -0.054 0.000 1.392 129 I CB -0.253 37.738 38.000 -0.016 0.000 1.065 129 I HN 0.744 nan 8.210 nan 0.000 0.418 130 E N 1.261 121.477 120.200 0.027 0.000 2.268 130 E HA -0.219 3.883 4.350 -0.413 0.000 0.195 130 E C 1.702 178.309 176.600 0.011 0.000 0.995 130 E CA 1.189 57.620 56.400 0.050 0.000 0.836 130 E CB 0.075 29.805 29.700 0.051 0.000 0.763 130 E HN 0.601 nan 8.360 nan 0.000 0.491 131 Q N 0.043 119.829 119.800 -0.024 0.000 2.360 131 Q HA 0.206 4.298 4.340 -0.413 0.000 0.202 131 Q C 0.361 176.283 176.000 -0.129 0.000 0.915 131 Q CA -0.265 55.506 55.803 -0.054 0.000 0.943 131 Q CB 0.466 29.188 28.738 -0.026 0.000 1.064 131 Q HN 0.216 nan 8.270 nan 0.000 0.511 132 L N 2.093 123.190 121.223 -0.211 0.000 2.485 132 L HA 0.015 4.107 4.340 -0.413 0.000 0.275 132 L C 0.449 176.975 176.870 -0.572 0.000 1.207 132 L CA 0.026 54.660 54.840 -0.343 0.000 0.855 132 L CB 0.383 42.200 42.059 -0.404 0.000 1.114 132 L HN 0.053 nan 8.230 nan 0.000 0.485 133 E N 3.360 123.309 120.200 -0.418 0.000 2.052 133 E HA 0.162 4.264 4.350 -0.413 0.000 0.283 133 E C -0.214 176.065 176.600 -0.535 0.000 1.071 133 E CA -0.282 55.885 56.400 -0.390 0.000 0.851 133 E CB 0.333 29.887 29.700 -0.242 0.000 1.066 133 E HN 0.311 nan 8.360 nan 0.000 0.396 134 H N 2.132 121.075 119.070 -0.211 0.000 2.757 134 H HA 0.138 4.447 4.556 -0.411 0.000 0.370 134 H C 0.727 175.843 175.328 -0.354 0.000 1.172 134 H CA 0.390 56.304 56.048 -0.223 0.000 1.426 134 H CB 0.801 30.526 29.762 -0.061 0.000 1.438 134 H HN 0.456 nan 8.280 nan 0.000 0.612 135 H N 0.000 119.167 119.070 0.162 0.000 2.539 135 H HA 0.000 4.307 4.556 -0.415 0.000 0.296 135 H CA 0.000 56.101 56.048 0.089 0.000 1.023 135 H CB 0.000 29.802 29.762 0.066 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496