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 3nje_1_A DATA FIRST_RESID 35 DATA SEQUENCE RVQEQRMREL VRAMGALERD LTQAVERPVR DELGDNRGAF LSEGENDQIV DATA SEQUENCE EFTRGGWXXX XXXXXXXLQR VRWSLSGETL ERRYWLVLDR AQDSKPRVQQ DATA SEQUENCE VLDGVTALSW RFLDKEHNWQ GHWPTDEGSE EERLESLPLA VEMTLEHRHY DATA SEQUENCE GKLVRVWRLL DPPLKQ 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.293 176.300 -0.011 0.000 0.893 35 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 35 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 36 V N 2.174 122.076 119.914 -0.020 0.000 2.332 36 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 36 V C 1.703 177.777 176.094 -0.033 0.000 1.055 36 V CA 2.480 64.761 62.300 -0.031 0.000 1.038 36 V CB -0.171 31.620 31.823 -0.053 0.000 0.651 36 V HN 0.400 nan 8.190 nan 0.000 0.450 37 Q N -0.477 119.305 119.800 -0.030 0.000 2.096 37 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 37 Q C 2.199 178.203 176.000 0.006 0.000 0.982 37 Q CA 2.309 58.105 55.803 -0.011 0.000 0.850 37 Q CB -0.222 28.518 28.738 0.002 0.000 0.901 37 Q HN 0.738 nan 8.270 nan 0.000 0.422 38 E N 0.423 120.625 120.200 0.004 0.000 2.077 38 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 38 E C 2.054 178.655 176.600 0.001 0.000 0.989 38 E CA 1.113 57.518 56.400 0.007 0.000 0.800 38 E CB -0.044 29.659 29.700 0.005 0.000 0.746 38 E HN 0.188 nan 8.360 nan 0.000 0.452 39 Q N 1.407 121.205 119.800 -0.003 0.000 2.096 39 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 39 Q C 1.912 177.910 176.000 -0.004 0.000 0.982 39 Q CA 1.684 57.486 55.803 -0.002 0.000 0.850 39 Q CB -0.027 28.710 28.738 -0.001 0.000 0.901 39 Q HN 0.138 nan 8.270 nan 0.000 0.422 40 R N -0.871 119.625 120.500 -0.006 0.000 2.081 40 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 40 R C 2.277 178.535 176.300 -0.070 0.000 1.131 40 R CA 1.612 57.701 56.100 -0.018 0.000 0.960 40 R CB -0.409 29.890 30.300 -0.001 0.000 0.856 40 R HN 0.327 nan 8.270 nan 0.000 0.436 41 M N 0.812 120.383 119.600 -0.048 0.000 2.086 41 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 41 M C 2.065 178.334 176.300 -0.052 0.000 1.067 41 M CA 1.700 56.964 55.300 -0.059 0.000 1.116 41 M CB -0.149 32.456 32.600 0.008 0.000 1.348 41 M HN -0.080 nan 8.290 nan 0.000 0.407 42 R N -0.313 120.174 120.500 -0.023 0.000 2.103 42 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 42 R C 2.088 178.382 176.300 -0.011 0.000 1.142 42 R CA 2.085 58.178 56.100 -0.011 0.000 0.960 42 R CB -0.379 29.919 30.300 -0.003 0.000 0.858 42 R HN 0.572 nan 8.270 nan 0.000 0.439 43 E N 0.117 120.309 120.200 -0.013 0.000 2.107 43 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 43 E C 1.930 178.528 176.600 -0.004 0.000 0.982 43 E CA 0.773 57.176 56.400 0.005 0.000 0.809 43 E CB -0.070 29.643 29.700 0.021 0.000 0.756 43 E HN 0.145 nan 8.360 nan 0.000 0.459 44 L N 0.792 121.975 121.223 -0.066 0.000 2.046 44 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 44 L C 2.160 178.996 176.870 -0.058 0.000 1.077 44 L CA 1.337 56.108 54.840 -0.115 0.000 0.747 44 L CB -0.217 41.652 42.059 -0.318 0.000 0.896 44 L HN -0.084 nan 8.230 nan 0.000 0.432 45 V N -0.117 119.772 119.914 -0.043 0.000 2.427 45 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 45 V C 2.730 178.844 176.094 0.034 0.000 1.051 45 V CA 1.919 64.219 62.300 -0.001 0.000 1.048 45 V CB -0.650 31.174 31.823 0.001 0.000 0.666 45 V HN 0.447 nan 8.190 nan 0.000 0.456 46 R N 0.010 120.529 120.500 0.031 0.000 2.092 46 R HA -0.081 4.258 4.340 -0.001 0.000 0.231 46 R C 2.421 178.775 176.300 0.090 0.000 1.119 46 R CA 1.406 57.534 56.100 0.047 0.000 0.970 46 R CB -0.508 29.811 30.300 0.033 0.000 0.864 46 R HN 0.535 nan 8.270 nan 0.000 0.440 47 A N 0.922 123.809 122.820 0.112 0.000 1.898 47 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 47 A C 2.103 179.801 177.584 0.189 0.000 1.181 47 A CA 1.125 53.288 52.037 0.210 0.000 0.620 47 A CB -0.227 18.901 19.000 0.215 0.000 0.819 47 A HN 0.086 nan 8.150 nan 0.000 0.442 48 M N -0.326 119.345 119.600 0.120 0.000 2.159 48 M HA -0.079 4.401 4.480 -0.001 0.000 0.263 48 M C 2.295 178.657 176.300 0.102 0.000 1.063 48 M CA 1.390 56.773 55.300 0.138 0.000 1.110 48 M CB -1.923 30.796 32.600 0.199 0.000 1.374 48 M HN 0.470 nan 8.290 nan 0.000 0.411 49 G N 0.082 108.941 108.800 0.098 0.000 2.418 49 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.217 49 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.217 49 G C 1.692 176.620 174.900 0.046 0.000 1.158 49 G CA 1.275 46.417 45.100 0.070 0.000 0.771 49 G HN 0.535 nan 8.290 nan 0.000 0.545 50 A N 0.461 123.346 122.820 0.108 0.000 1.877 50 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 50 A C 2.365 180.067 177.584 0.197 0.000 1.186 50 A CA 1.771 53.926 52.037 0.197 0.000 0.620 50 A CB -0.492 18.705 19.000 0.327 0.000 0.822 50 A HN 0.475 nan 8.150 nan 0.000 0.443 51 L N 0.146 121.346 121.223 -0.038 0.000 2.046 51 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 51 L C 2.249 178.768 176.870 -0.584 0.000 1.077 51 L CA 2.706 57.238 54.840 -0.514 0.000 0.747 51 L CB -0.734 40.718 42.059 -1.011 0.000 0.896 51 L HN 0.620 nan 8.230 nan 0.000 0.432 52 E N -0.581 119.225 120.200 -0.656 0.000 2.058 52 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 52 E C 2.331 178.756 176.600 -0.291 0.000 0.997 52 E CA 1.457 57.427 56.400 -0.716 0.000 0.801 52 E CB -0.097 29.441 29.700 -0.270 0.000 0.746 52 E HN 0.487 nan 8.360 nan 0.000 0.450 53 R N 0.325 120.766 120.500 -0.097 0.000 2.081 53 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 53 R C 2.101 178.448 176.300 0.079 0.000 1.131 53 R CA 1.514 57.627 56.100 0.023 0.000 0.960 53 R CB -0.240 30.109 30.300 0.082 0.000 0.856 53 R HN 0.272 nan 8.270 nan 0.000 0.436 54 D N 0.876 121.358 120.400 0.137 0.000 2.104 54 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 54 D C 2.005 178.489 176.300 0.305 0.000 0.994 54 D CA 1.134 55.297 54.000 0.272 0.000 0.830 54 D CB -0.205 40.851 40.800 0.427 0.000 0.959 54 D HN 0.171 nan 8.370 nan 0.000 0.452 55 L N 0.543 121.807 121.223 0.068 0.000 2.093 55 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 55 L C 2.464 179.287 176.870 -0.079 0.000 1.085 55 L CA 1.129 55.892 54.840 -0.129 0.000 0.755 55 L CB -0.582 41.292 42.059 -0.308 0.000 0.904 55 L HN 0.028 nan 8.230 nan 0.000 0.435 56 T N -1.176 113.348 114.554 -0.050 0.000 2.833 56 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 56 T C 1.649 176.358 174.700 0.015 0.000 1.054 56 T CA 1.001 63.094 62.100 -0.013 0.000 1.135 56 T CB -0.070 68.801 68.868 0.005 0.000 0.869 56 T HN 0.271 nan 8.240 nan 0.000 0.466 57 Q N 0.325 120.155 119.800 0.050 0.000 2.320 57 Q HA 0.417 4.756 4.340 -0.001 0.000 0.201 57 Q C 0.700 176.741 176.000 0.069 0.000 0.910 57 Q CA -0.182 55.651 55.803 0.050 0.000 0.946 57 Q CB -0.127 28.638 28.738 0.046 0.000 1.062 57 Q HN 0.514 nan 8.270 nan 0.000 0.503 58 A N 1.361 124.240 122.820 0.097 0.000 2.540 58 A HA 0.308 4.627 4.320 -0.001 0.000 0.239 58 A C 0.463 178.084 177.584 0.062 0.000 1.061 58 A CA -0.101 52.018 52.037 0.136 0.000 0.758 58 A CB 0.155 19.155 19.000 0.001 0.000 0.991 58 A HN 0.131 nan 8.150 nan 0.000 0.502 59 V N 0.152 120.114 119.914 0.081 0.000 2.823 59 V HA 0.563 4.682 4.120 -0.001 0.000 0.312 59 V C -0.132 175.993 176.094 0.052 0.000 1.072 59 V CA -0.837 61.487 62.300 0.039 0.000 0.937 59 V CB 1.804 33.635 31.823 0.013 0.000 1.013 59 V HN 0.844 nan 8.190 nan 0.000 0.430 60 E N 1.652 121.872 120.200 0.033 0.000 2.594 60 E HA 0.252 4.601 4.350 -0.001 0.000 0.300 60 E C -0.166 176.457 176.600 0.040 0.000 1.568 60 E CA -0.080 56.346 56.400 0.043 0.000 1.811 60 E CB 0.055 29.772 29.700 0.027 0.000 1.458 60 E HN 0.518 nan 8.360 nan 0.000 0.470 61 R N 2.109 122.634 120.500 0.042 0.000 2.388 61 R HA 0.260 4.599 4.340 -0.001 0.000 0.314 61 R C -2.667 173.654 176.300 0.035 0.000 0.959 61 R CA -2.467 53.649 56.100 0.027 0.000 0.851 61 R CB 0.716 31.021 30.300 0.008 0.000 1.168 61 R HN -0.004 nan 8.270 nan 0.000 0.472 62 P HA 0.157 nan 4.420 nan 0.000 0.274 62 P C -0.845 176.474 177.300 0.030 0.000 1.256 62 P CA -0.361 62.763 63.100 0.041 0.000 0.795 62 P CB 1.011 32.734 31.700 0.039 0.000 1.038 63 V N -2.443 117.494 119.914 0.038 0.000 3.078 63 V HA 0.663 4.782 4.120 -0.001 0.000 0.311 63 V C -0.504 175.620 176.094 0.050 0.000 1.138 63 V CA -1.229 61.097 62.300 0.044 0.000 1.007 63 V CB 2.245 34.103 31.823 0.058 0.000 1.045 63 V HN 0.466 nan 8.190 nan 0.000 0.432 64 R N 1.750 122.279 120.500 0.047 0.000 2.387 64 R HA 0.479 4.818 4.340 -0.001 0.000 0.314 64 R C -0.646 175.681 176.300 0.045 0.000 0.958 64 R CA -0.407 55.716 56.100 0.039 0.000 0.846 64 R CB 1.319 31.634 30.300 0.025 0.000 1.147 64 R HN 1.090 nan 8.270 nan 0.000 0.447 65 D N 1.641 122.065 120.400 0.039 0.000 2.440 65 D HA -0.074 4.565 4.640 -0.001 0.000 0.269 65 D C 0.571 176.871 176.300 0.001 0.000 1.249 65 D CA -0.233 53.783 54.000 0.027 0.000 1.055 65 D CB 0.517 41.329 40.800 0.021 0.000 1.104 65 D HN 0.568 nan 8.370 nan 0.000 0.561 66 E N -1.304 118.882 120.200 -0.024 0.000 2.347 66 E HA -0.009 4.340 4.350 -0.001 0.000 0.196 66 E C 1.658 178.244 176.600 -0.024 0.000 1.008 66 E CA 0.173 56.554 56.400 -0.032 0.000 0.852 66 E CB -0.020 29.646 29.700 -0.057 0.000 0.783 66 E HN 0.423 nan 8.360 nan 0.000 0.505 67 L N -0.819 120.392 121.223 -0.019 0.000 2.591 67 L HA 0.161 4.500 4.340 -0.001 0.000 0.228 67 L C 1.325 178.191 176.870 -0.007 0.000 1.133 67 L CA 0.539 55.371 54.840 -0.014 0.000 0.880 67 L CB 0.341 42.391 42.059 -0.014 0.000 1.033 67 L HN 0.366 nan 8.230 nan 0.000 0.450 68 G N 0.051 108.849 108.800 -0.003 0.000 2.157 68 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 68 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 68 G C 0.022 174.925 174.900 0.006 0.000 0.979 68 G CA 0.176 45.277 45.100 0.002 0.000 0.650 68 G HN 0.384 nan 8.290 nan 0.000 0.529 69 D N 0.824 121.228 120.400 0.008 0.000 2.351 69 D HA 0.399 5.039 4.640 -0.001 0.000 0.251 69 D C 0.450 176.762 176.300 0.020 0.000 1.137 69 D CA -0.412 53.595 54.000 0.012 0.000 0.879 69 D CB 0.324 41.132 40.800 0.012 0.000 1.181 69 D HN 0.090 nan 8.370 nan 0.000 0.448 70 N N 3.039 121.751 118.700 0.019 0.000 2.475 70 N HA 0.154 4.893 4.740 -0.001 0.000 0.267 70 N C -0.388 175.140 175.510 0.031 0.000 1.169 70 N CA 0.056 53.120 53.050 0.024 0.000 0.947 70 N CB 0.608 39.106 38.487 0.019 0.000 1.061 70 N HN 0.290 nan 8.380 nan 0.000 0.466 71 R N 0.922 121.447 120.500 0.042 0.000 2.494 71 R HA 0.433 4.772 4.340 -0.001 0.000 0.305 71 R C 0.522 176.855 176.300 0.055 0.000 0.959 71 R CA -0.872 55.258 56.100 0.050 0.000 0.864 71 R CB 1.320 31.660 30.300 0.066 0.000 1.159 71 R HN 0.553 nan 8.270 nan 0.000 0.446 72 G N 0.662 109.499 108.800 0.062 0.000 2.559 72 G HA2 0.170 4.129 3.960 -0.001 0.000 0.235 72 G HA3 0.170 4.129 3.960 -0.001 0.000 0.235 72 G C 1.042 176.009 174.900 0.111 0.000 1.266 72 G CA 0.204 45.356 45.100 0.086 0.000 0.847 72 G HN 0.678 nan 8.290 nan 0.000 0.583 73 A N 1.331 124.231 122.820 0.133 0.000 1.986 73 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 73 A C 0.644 178.378 177.584 0.250 0.000 1.171 73 A CA 1.156 53.285 52.037 0.154 0.000 0.640 73 A CB -0.195 18.891 19.000 0.144 0.000 0.811 73 A HN 0.862 nan 8.150 nan 0.000 0.451 74 F N -0.951 119.074 119.950 0.125 0.000 2.588 74 F HA 0.533 5.059 4.527 -0.001 0.000 0.318 74 F C -1.236 174.661 175.800 0.163 0.000 1.155 74 F CA -1.747 56.320 58.000 0.112 0.000 0.967 74 F CB 1.767 40.722 39.000 -0.074 0.000 1.236 74 F HN 0.183 nan 8.300 nan 0.000 0.455 75 L N 3.020 124.232 121.223 -0.018 0.000 2.465 75 L HA 0.914 5.253 4.340 -0.001 0.000 0.257 75 L C -1.043 175.771 176.870 -0.092 0.000 0.988 75 L CA -0.776 54.106 54.840 0.070 0.000 0.827 75 L CB 1.872 43.966 42.059 0.058 0.000 1.397 75 L HN 0.487 nan 8.230 nan 0.000 0.410 76 S N -0.104 115.610 115.700 0.022 0.000 2.537 76 S HA 0.966 5.435 4.470 -0.001 0.000 0.301 76 S C -0.589 174.088 174.600 0.128 0.000 1.092 76 S CA -0.033 58.215 58.200 0.080 0.000 1.048 76 S CB 1.540 64.893 63.200 0.255 0.000 1.053 76 S HN 1.061 nan 8.310 nan 0.000 0.501 77 E N 0.901 121.183 120.200 0.136 0.000 2.269 77 E HA 0.682 5.031 4.350 -0.001 0.000 0.243 77 E C 0.082 176.770 176.600 0.147 0.000 1.114 77 E CA -1.112 55.365 56.400 0.128 0.000 0.896 77 E CB 0.295 30.048 29.700 0.088 0.000 1.811 77 E HN 1.644 nan 8.360 nan 0.000 0.472 78 G N 0.816 109.686 108.800 0.116 0.000 2.829 78 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.628 78 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.628 78 G C -0.427 174.543 174.900 0.117 0.000 1.412 78 G CA -0.078 45.092 45.100 0.116 0.000 0.864 78 G HN 0.937 nan 8.290 nan 0.000 0.544 79 E N 0.548 120.811 120.200 0.104 0.000 2.414 79 E HA 0.261 4.611 4.350 -0.001 0.000 0.263 79 E C 0.716 177.392 176.600 0.127 0.000 1.000 79 E CA 0.150 56.608 56.400 0.097 0.000 0.914 79 E CB 0.185 29.931 29.700 0.077 0.000 0.948 79 E HN 0.727 nan 8.360 nan 0.000 0.444 80 N N 2.777 121.550 118.700 0.121 0.000 2.714 80 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 80 N C -0.831 174.809 175.510 0.217 0.000 1.117 80 N CA 1.360 54.497 53.050 0.145 0.000 0.719 80 N CB -1.306 37.255 38.487 0.123 0.000 1.081 80 N HN 0.849 nan 8.380 nan 0.000 0.557 81 D N -0.740 119.800 120.400 0.234 0.000 2.708 81 D HA -0.239 4.400 4.640 -0.001 0.000 0.236 81 D C 0.969 177.535 176.300 0.443 0.000 1.146 81 D CA 1.160 55.356 54.000 0.328 0.000 0.662 81 D CB -0.729 40.316 40.800 0.409 0.000 1.059 81 D HN 0.678 nan 8.370 nan 0.000 0.428 82 Q N -0.356 119.671 119.800 0.379 0.000 2.389 82 Q HA 0.056 4.396 4.340 -0.001 0.000 0.204 82 Q C 0.823 177.169 176.000 0.577 0.000 0.944 82 Q CA 0.538 56.624 55.803 0.472 0.000 0.908 82 Q CB 0.422 29.335 28.738 0.292 0.000 1.002 82 Q HN 0.467 nan 8.270 nan 0.000 0.493 83 I N 1.665 122.456 120.570 0.368 0.000 2.412 83 I HA 0.247 4.416 4.170 -0.001 0.000 0.296 83 I C -0.572 175.592 176.117 0.078 0.000 0.987 83 I CA -1.162 60.295 61.300 0.262 0.000 1.180 83 I CB 1.824 39.935 38.000 0.186 0.000 1.340 83 I HN -0.139 nan 8.210 nan 0.000 0.455 84 V N 2.334 122.214 119.914 -0.056 0.000 2.604 84 V HA 0.673 4.793 4.120 -0.001 0.000 0.305 84 V C -0.732 175.277 176.094 -0.142 0.000 1.043 84 V CA -0.519 61.616 62.300 -0.276 0.000 0.888 84 V CB 1.783 33.198 31.823 -0.679 0.000 0.995 84 V HN 0.885 nan 8.190 nan 0.000 0.429 85 E N 3.728 123.792 120.200 -0.227 0.000 2.292 85 E HA 0.764 5.114 4.350 -0.001 0.000 0.272 85 E C -1.799 174.656 176.600 -0.242 0.000 0.881 85 E CA -0.682 55.594 56.400 -0.207 0.000 0.754 85 E CB 2.453 32.110 29.700 -0.072 0.000 1.201 85 E HN 0.861 nan 8.360 nan 0.000 0.425 86 F N -0.771 118.958 119.950 -0.367 0.000 2.713 86 F HA 0.497 5.023 4.527 -0.001 0.000 0.311 86 F C -0.931 174.738 175.800 -0.218 0.000 1.141 86 F CA -1.027 56.791 58.000 -0.303 0.000 0.939 86 F CB 1.102 39.885 39.000 -0.362 0.000 1.325 86 F HN 0.092 nan 8.300 nan 0.000 0.453 87 T N 2.058 116.645 114.554 0.055 0.000 2.889 87 T HA 0.650 5.000 4.350 -0.001 0.000 0.291 87 T C -0.381 174.346 174.700 0.044 0.000 0.995 87 T CA -0.655 61.409 62.100 -0.060 0.000 1.092 87 T CB 0.870 69.724 68.868 -0.024 0.000 0.954 87 T HN 0.857 nan 8.240 nan 0.000 0.506 88 R N 0.462 120.902 120.500 -0.099 0.000 2.836 88 R HA 0.769 5.109 4.340 -0.001 0.000 0.269 88 R C 0.214 176.428 176.300 -0.143 0.000 1.010 88 R CA -1.291 54.778 56.100 -0.051 0.000 0.930 88 R CB 0.705 30.985 30.300 -0.034 0.000 1.218 88 R HN 0.660 nan 8.270 nan 0.000 0.473 89 G N -0.028 108.710 108.800 -0.104 0.000 2.664 89 G HA2 0.351 4.310 3.960 -0.001 0.000 0.242 89 G HA3 0.351 4.310 3.960 -0.001 0.000 0.242 89 G C 0.090 174.841 174.900 -0.248 0.000 1.225 89 G CA -0.246 44.776 45.100 -0.130 0.000 0.849 89 G HN 0.713 nan 8.290 nan 0.000 0.581 90 G N -1.331 107.337 108.800 -0.220 0.000 2.588 90 G HA2 0.434 4.393 3.960 -0.001 0.000 0.278 90 G HA3 0.434 4.393 3.960 -0.001 0.000 0.278 90 G C -0.238 174.528 174.900 -0.223 0.000 1.307 90 G CA -0.686 44.228 45.100 -0.311 0.000 1.016 90 G HN 0.478 nan 8.290 nan 0.000 0.503 103 Q N 1.015 120.636 119.800 -0.299 0.000 2.433 103 Q HA 0.679 5.018 4.340 -0.001 0.000 0.279 103 Q C -1.262 174.446 176.000 -0.486 0.000 1.105 103 Q CA -1.132 54.433 55.803 -0.397 0.000 0.815 103 Q CB 3.500 31.927 28.738 -0.518 0.000 1.403 103 Q HN 0.341 nan 8.270 nan 0.000 0.435 104 R N 0.599 120.639 120.500 -0.766 0.000 2.460 104 R HA 0.555 4.894 4.340 -0.001 0.000 0.303 104 R C -1.202 174.450 176.300 -1.080 0.000 0.968 104 R CA -0.466 55.025 56.100 -1.015 0.000 0.889 104 R CB 1.450 30.817 30.300 -1.555 0.000 1.123 104 R HN 0.508 nan 8.270 nan 0.000 0.455 105 V N 0.820 120.195 119.914 -0.897 0.000 2.864 105 V HA 0.760 4.879 4.120 -0.001 0.000 0.314 105 V C -0.825 174.910 176.094 -0.598 0.000 1.073 105 V CA -0.992 60.886 62.300 -0.703 0.000 0.956 105 V CB 1.996 33.471 31.823 -0.579 0.000 1.023 105 V HN 0.814 nan 8.190 nan 0.000 0.435 106 R N 2.506 122.806 120.500 -0.333 0.000 2.515 106 R HA 0.507 4.846 4.340 -0.001 0.000 0.291 106 R C -2.369 173.884 176.300 -0.077 0.000 1.046 106 R CA -0.451 55.588 56.100 -0.101 0.000 0.914 106 R CB 1.748 32.107 30.300 0.099 0.000 1.191 106 R HN 0.847 nan 8.270 nan 0.000 0.435 107 W N 3.170 124.475 121.300 0.008 0.000 2.475 107 W HA 0.514 5.173 4.660 -0.000 0.000 0.317 107 W C -0.200 176.449 176.519 0.216 0.000 1.046 107 W CA -0.008 57.425 57.345 0.146 0.000 1.215 107 W CB 2.146 31.753 29.460 0.245 0.000 1.335 107 W HN 0.667 nan 8.180 nan 0.000 0.471 108 S N 1.882 117.816 115.700 0.391 0.000 2.643 108 S HA 0.689 5.158 4.470 -0.001 0.000 0.270 108 S C -1.708 173.048 174.600 0.259 0.000 1.166 108 S CA -1.128 57.265 58.200 0.322 0.000 0.815 108 S CB 1.233 64.559 63.200 0.210 0.000 1.139 108 S HN 0.366 nan 8.310 nan 0.000 0.472 109 L N 1.853 123.203 121.223 0.212 0.000 2.296 109 L HA 0.668 5.007 4.340 -0.001 0.000 0.286 109 L C -0.320 176.615 176.870 0.109 0.000 1.023 109 L CA -0.493 54.440 54.840 0.155 0.000 0.812 109 L CB 1.858 44.001 42.059 0.140 0.000 1.223 109 L HN 0.883 nan 8.230 nan 0.000 0.421 110 S N 2.517 118.268 115.700 0.085 0.000 2.566 110 S HA 0.678 5.148 4.470 -0.001 0.000 0.324 110 S C 0.462 175.091 174.600 0.049 0.000 1.081 110 S CA 0.337 58.573 58.200 0.059 0.000 1.105 110 S CB 0.983 64.211 63.200 0.046 0.000 0.981 110 S HN 1.022 nan 8.310 nan 0.000 0.464 111 G N 4.950 113.774 108.800 0.042 0.000 2.565 111 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.295 111 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.295 111 G C 0.055 174.973 174.900 0.031 0.000 1.165 111 G CA 0.548 45.667 45.100 0.031 0.000 0.977 111 G HN 0.800 nan 8.290 nan 0.000 0.546 112 E N 0.453 120.667 120.200 0.024 0.000 2.585 112 E HA 0.374 4.724 4.350 -0.001 0.000 0.206 112 E C -0.354 176.267 176.600 0.035 0.000 1.007 112 E CA 0.173 56.582 56.400 0.016 0.000 1.028 112 E CB 0.745 30.434 29.700 -0.019 0.000 1.087 112 E HN 0.312 nan 8.360 nan 0.000 0.455 113 T N 1.834 116.421 114.554 0.055 0.000 2.779 113 T HA 0.296 4.645 4.350 -0.001 0.000 0.280 113 T C -0.536 174.224 174.700 0.101 0.000 0.987 113 T CA -0.663 61.481 62.100 0.073 0.000 0.966 113 T CB 1.520 70.422 68.868 0.058 0.000 0.933 113 T HN 0.068 nan 8.240 nan 0.000 0.442 114 L N 3.852 125.156 121.223 0.135 0.000 2.319 114 L HA 0.414 4.753 4.340 -0.001 0.000 0.280 114 L C -0.065 176.892 176.870 0.144 0.000 1.099 114 L CA 0.370 55.326 54.840 0.194 0.000 0.828 114 L CB 0.208 42.428 42.059 0.268 0.000 1.150 114 L HN 0.595 nan 8.230 nan 0.000 0.442 115 E N 5.014 125.282 120.200 0.114 0.000 2.222 115 E HA 0.410 4.760 4.350 -0.001 0.000 0.267 115 E C -1.112 175.366 176.600 -0.203 0.000 0.884 115 E CA -0.908 55.482 56.400 -0.017 0.000 0.764 115 E CB 2.218 31.923 29.700 0.009 0.000 1.169 115 E HN 0.465 nan 8.360 nan 0.000 0.413 116 R N 3.177 123.424 120.500 -0.421 0.000 2.343 116 R HA 0.371 4.710 4.340 -0.001 0.000 0.320 116 R C -0.699 175.431 176.300 -0.284 0.000 0.956 116 R CA -0.476 55.162 56.100 -0.771 0.000 0.836 116 R CB 0.865 30.451 30.300 -1.190 0.000 1.151 116 R HN 0.482 nan 8.270 nan 0.000 0.450 117 R N 3.227 123.615 120.500 -0.186 0.000 2.604 117 R HA 0.364 4.703 4.340 -0.001 0.000 0.287 117 R C -1.316 175.053 176.300 0.115 0.000 0.970 117 R CA -0.675 55.449 56.100 0.039 0.000 0.946 117 R CB 1.649 32.040 30.300 0.151 0.000 1.127 117 R HN 0.609 nan 8.270 nan 0.000 0.473 118 Y N -0.857 119.479 120.300 0.061 0.000 2.544 118 Y HA 0.716 5.266 4.550 -0.001 0.000 0.342 118 Y C -1.578 174.442 175.900 0.200 0.000 1.062 118 Y CA -1.531 56.533 58.100 -0.060 0.000 1.023 118 Y CB 1.144 39.548 38.460 -0.094 0.000 1.308 118 Y HN 0.796 nan 8.280 nan 0.000 0.457 119 W N 2.078 123.337 121.300 -0.068 0.000 3.137 119 W HA 0.771 5.431 4.660 -0.000 0.000 0.324 119 W C -2.524 173.958 176.519 -0.061 0.000 1.253 119 W CA -1.694 55.585 57.345 -0.109 0.000 1.183 119 W CB 0.906 30.288 29.460 -0.129 0.000 1.424 119 W HN 0.680 nan 8.180 nan 0.000 0.566 120 L N 2.632 123.937 121.223 0.137 0.000 2.371 120 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 120 L C 0.193 177.106 176.870 0.072 0.000 1.124 120 L CA -1.161 53.693 54.840 0.024 0.000 0.816 120 L CB 0.888 42.969 42.059 0.036 0.000 1.129 120 L HN 0.331 nan 8.230 nan 0.000 0.448 121 V N 4.485 124.389 119.914 -0.016 0.000 2.498 121 V HA 0.384 4.503 4.120 -0.001 0.000 0.279 121 V C 0.090 176.200 176.094 0.028 0.000 1.048 121 V CA -0.295 62.018 62.300 0.022 0.000 0.967 121 V CB 1.087 32.888 31.823 -0.037 0.000 0.988 121 V HN 0.554 nan 8.190 nan 0.000 0.473 122 L N 2.162 123.414 121.223 0.048 0.000 2.654 122 L HA 0.685 5.024 4.340 -0.001 0.000 0.257 122 L C 0.053 176.939 176.870 0.027 0.000 1.093 122 L CA -0.700 54.158 54.840 0.030 0.000 0.903 122 L CB 0.807 42.883 42.059 0.029 0.000 1.520 122 L HN 0.154 nan 8.230 nan 0.000 0.402 123 D N -0.034 120.376 120.400 0.017 0.000 2.358 123 D HA 0.076 4.716 4.640 -0.001 0.000 0.241 123 D C -0.174 176.132 176.300 0.011 0.000 1.094 123 D CA 0.682 54.690 54.000 0.013 0.000 0.907 123 D CB -0.174 40.631 40.800 0.008 0.000 0.893 123 D HN 0.418 nan 8.370 nan 0.000 0.528 124 R N -0.449 120.059 120.500 0.014 0.000 2.687 124 R HA 0.470 4.809 4.340 -0.001 0.000 0.264 124 R C 0.682 176.985 176.300 0.005 0.000 1.715 124 R CA -0.298 55.805 56.100 0.005 0.000 1.633 124 R CB 0.750 31.050 30.300 0.001 0.000 1.353 124 R HN -0.154 nan 8.270 nan 0.000 0.653 125 A N 1.628 124.453 122.820 0.009 0.000 2.084 125 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 125 A C 2.031 179.590 177.584 -0.042 0.000 1.161 125 A CA 1.694 53.734 52.037 0.005 0.000 0.653 125 A CB -0.197 18.811 19.000 0.013 0.000 0.802 125 A HN 0.762 nan 8.150 nan 0.000 0.457 126 Q N -0.470 119.306 119.800 -0.040 0.000 2.119 126 Q HA -0.133 4.206 4.340 -0.001 0.000 0.201 126 Q C 1.149 177.112 176.000 -0.062 0.000 0.972 126 Q CA 1.476 57.245 55.803 -0.057 0.000 0.847 126 Q CB -0.515 28.199 28.738 -0.041 0.000 0.903 126 Q HN 0.506 nan 8.270 nan 0.000 0.433 127 D N 0.674 121.050 120.400 -0.039 0.000 2.413 127 D HA 0.086 4.725 4.640 -0.001 0.000 0.237 127 D C -0.708 175.575 176.300 -0.029 0.000 1.171 127 D CA -0.149 53.832 54.000 -0.033 0.000 0.839 127 D CB 0.074 40.865 40.800 -0.015 0.000 0.950 127 D HN 0.098 nan 8.370 nan 0.000 0.499 128 S N 0.353 116.017 115.700 -0.059 0.000 2.564 128 S HA 0.193 4.662 4.470 -0.001 0.000 0.278 128 S C 0.279 174.818 174.600 -0.102 0.000 1.333 128 S CA -0.265 57.898 58.200 -0.061 0.000 1.048 128 S CB 0.997 64.068 63.200 -0.215 0.000 0.900 128 S HN 0.180 nan 8.310 nan 0.000 0.505 129 K N 3.199 123.576 120.400 -0.037 0.000 2.606 129 K HA 0.255 4.575 4.320 -0.001 0.000 0.196 129 K C -2.641 173.914 176.600 -0.075 0.000 1.048 129 K CA -1.534 54.715 56.287 -0.064 0.000 1.017 129 K CB 0.900 33.381 32.500 -0.032 0.000 1.413 129 K HN 0.405 nan 8.250 nan 0.000 0.568 130 P HA 0.140 nan 4.420 nan 0.000 0.276 130 P C -0.716 176.473 177.300 -0.185 0.000 1.235 130 P CA -0.263 62.773 63.100 -0.106 0.000 0.772 130 P CB 0.907 32.460 31.700 -0.246 0.000 0.871 131 R N 1.317 121.612 120.500 -0.342 0.000 2.589 131 R HA 0.622 4.961 4.340 -0.001 0.000 0.293 131 R C -0.652 175.514 176.300 -0.224 0.000 0.963 131 R CA -1.125 54.765 56.100 -0.350 0.000 0.905 131 R CB 2.210 32.156 30.300 -0.590 0.000 1.144 131 R HN 0.290 nan 8.270 nan 0.000 0.459 132 V N 2.853 122.710 119.914 -0.095 0.000 2.513 132 V HA 0.338 4.458 4.120 -0.001 0.000 0.299 132 V C -1.103 174.994 176.094 0.004 0.000 1.035 132 V CA -0.498 61.781 62.300 -0.034 0.000 0.889 132 V CB 1.908 33.711 31.823 -0.034 0.000 0.988 132 V HN 0.735 nan 8.190 nan 0.000 0.440 133 Q N 4.976 124.782 119.800 0.009 0.000 2.330 133 Q HA 0.481 4.820 4.340 -0.001 0.000 0.269 133 Q C -1.135 174.851 176.000 -0.022 0.000 1.022 133 Q CA -0.338 55.470 55.803 0.009 0.000 0.796 133 Q CB 2.304 31.054 28.738 0.020 0.000 1.271 133 Q HN 0.698 nan 8.270 nan 0.000 0.450 134 Q N 1.698 121.499 119.800 0.002 0.000 2.314 134 Q HA 0.116 4.455 4.340 -0.001 0.000 0.257 134 Q C 0.713 176.732 176.000 0.032 0.000 0.975 134 Q CA -0.136 55.677 55.803 0.017 0.000 0.933 134 Q CB 1.252 30.006 28.738 0.027 0.000 1.195 134 Q HN 0.679 nan 8.270 nan 0.000 0.426 135 V N 1.097 121.043 119.914 0.052 0.000 3.523 135 V HA 0.313 4.432 4.120 -0.001 0.000 0.255 135 V C 0.100 176.263 176.094 0.115 0.000 1.226 135 V CA 0.146 62.497 62.300 0.085 0.000 1.092 135 V CB 0.445 32.340 31.823 0.121 0.000 0.817 135 V HN 0.471 nan 8.190 nan 0.000 0.458 136 L N 0.927 122.228 121.223 0.130 0.000 2.565 136 L HA 0.764 5.103 4.340 -0.001 0.000 0.261 136 L C -1.712 175.244 176.870 0.145 0.000 0.932 136 L CA -0.143 54.784 54.840 0.145 0.000 0.878 136 L CB 1.957 44.119 42.059 0.171 0.000 1.333 136 L HN 0.178 nan 8.230 nan 0.000 0.409 137 D N 2.179 122.670 120.400 0.152 0.000 2.268 137 D HA 0.712 5.352 4.640 -0.001 0.000 0.249 137 D C 0.865 177.219 176.300 0.089 0.000 1.008 137 D CA 0.983 55.051 54.000 0.113 0.000 0.939 137 D CB 1.955 42.812 40.800 0.096 0.000 1.170 137 D HN 0.913 nan 8.370 nan 0.000 0.468 138 G N 0.601 109.371 108.800 -0.050 0.000 2.136 138 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.242 138 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.242 138 G C -0.001 174.656 174.900 -0.406 0.000 0.989 138 G CA 0.249 45.165 45.100 -0.307 0.000 0.682 138 G HN 0.475 nan 8.290 nan 0.000 0.522 139 V N 1.968 121.815 119.914 -0.113 0.000 2.389 139 V HA 0.445 4.564 4.120 -0.001 0.000 0.264 139 V C 1.656 177.734 176.094 -0.027 0.000 1.049 139 V CA 0.844 63.132 62.300 -0.019 0.000 0.932 139 V CB 0.893 32.765 31.823 0.082 0.000 1.011 139 V HN 0.651 nan 8.190 nan 0.000 0.475 140 T N 1.142 115.672 114.554 -0.041 0.000 3.044 140 T HA 0.531 4.881 4.350 -0.001 0.000 0.250 140 T C 0.477 175.173 174.700 -0.007 0.000 1.081 140 T CA 0.510 62.591 62.100 -0.032 0.000 1.040 140 T CB 0.448 69.285 68.868 -0.053 0.000 0.962 140 T HN 0.916 nan 8.240 nan 0.000 0.506 141 A N 0.584 123.403 122.820 -0.001 0.000 2.566 141 A HA 0.748 5.067 4.320 -0.001 0.000 0.297 141 A C -2.053 175.518 177.584 -0.022 0.000 1.059 141 A CA -0.885 51.150 52.037 -0.004 0.000 0.691 141 A CB 1.662 20.653 19.000 -0.014 0.000 1.282 141 A HN 0.416 nan 8.150 nan 0.000 0.401 142 L N 1.709 122.915 121.223 -0.028 0.000 2.464 142 L HA 0.852 5.191 4.340 -0.001 0.000 0.266 142 L C -0.350 176.434 176.870 -0.143 0.000 0.965 142 L CA 0.372 55.142 54.840 -0.117 0.000 0.833 142 L CB 2.138 44.178 42.059 -0.031 0.000 1.296 142 L HN 1.342 nan 8.230 nan 0.000 0.405 143 S N 1.822 117.322 115.700 -0.333 0.000 2.638 143 S HA 0.863 5.332 4.470 -0.001 0.000 0.274 143 S C -1.755 172.576 174.600 -0.448 0.000 1.157 143 S CA -0.777 57.294 58.200 -0.216 0.000 0.826 143 S CB 1.176 64.340 63.200 -0.061 0.000 1.139 143 S HN 0.570 nan 8.310 nan 0.000 0.474 144 W N -0.056 121.212 121.300 -0.053 0.000 3.032 144 W HA 0.734 5.393 4.660 -0.002 0.000 0.335 144 W C -0.058 176.183 176.519 -0.462 0.000 1.154 144 W CA -0.731 56.458 57.345 -0.260 0.000 1.204 144 W CB 1.871 31.193 29.460 -0.229 0.000 1.416 144 W HN 0.601 nan 8.180 nan 0.000 0.521 145 R N 1.133 121.402 120.500 -0.385 0.000 2.795 145 R HA 0.740 5.079 4.340 -0.001 0.000 0.275 145 R C -1.740 174.333 176.300 -0.377 0.000 0.981 145 R CA -1.183 54.713 56.100 -0.340 0.000 0.917 145 R CB 2.177 32.381 30.300 -0.160 0.000 1.202 145 R HN 0.318 nan 8.270 nan 0.000 0.469 146 F N 1.353 121.617 119.950 0.524 0.000 2.539 146 F HA 0.347 4.873 4.527 -0.001 0.000 0.318 146 F C -0.417 175.421 175.800 0.064 0.000 1.135 146 F CA -0.979 57.144 58.000 0.206 0.000 0.915 146 F CB 1.329 40.332 39.000 0.006 0.000 1.176 146 F HN 0.143 nan 8.300 nan 0.000 0.440 147 L N 4.665 125.730 121.223 -0.264 0.000 2.290 147 L HA 0.364 4.703 4.340 -0.001 0.000 0.284 147 L C -0.102 176.554 176.870 -0.355 0.000 1.078 147 L CA -0.166 54.263 54.840 -0.685 0.000 0.815 147 L CB -0.029 41.344 42.059 -1.142 0.000 1.162 147 L HN 0.689 nan 8.230 nan 0.000 0.435 148 D N 2.920 123.228 120.400 -0.152 0.000 2.451 148 D HA 0.103 4.743 4.640 -0.001 0.000 0.259 148 D C 0.598 176.777 176.300 -0.202 0.000 1.201 148 D CA -0.380 53.641 54.000 0.035 0.000 1.028 148 D CB 0.563 41.457 40.800 0.157 0.000 1.095 148 D HN 0.468 nan 8.370 nan 0.000 0.539 149 K N -0.984 119.344 120.400 -0.121 0.000 2.362 149 K HA -0.092 4.228 4.320 -0.001 0.000 0.200 149 K C 0.670 177.129 176.600 -0.235 0.000 1.046 149 K CA 0.779 56.933 56.287 -0.222 0.000 0.952 149 K CB 0.074 32.518 32.500 -0.092 0.000 0.753 149 K HN 0.440 nan 8.250 nan 0.000 0.466 150 E N -0.542 119.580 120.200 -0.130 0.000 2.444 150 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 150 E C -0.836 175.795 176.600 0.051 0.000 1.041 150 E CA -0.059 56.338 56.400 -0.004 0.000 0.883 150 E CB 0.158 29.862 29.700 0.007 0.000 1.024 150 E HN 0.346 nan 8.360 nan 0.000 0.470 151 H N -0.992 118.010 119.070 -0.115 0.000 2.899 151 H HA -0.170 4.386 4.556 -0.001 0.000 0.282 151 H C -0.869 174.327 175.328 -0.220 0.000 1.198 151 H CA 0.712 56.641 56.048 -0.198 0.000 1.140 151 H CB -2.236 27.436 29.762 -0.150 0.000 1.317 151 H HN 0.218 nan 8.280 nan 0.000 0.375 152 N N -0.164 118.474 118.700 -0.102 0.000 2.430 152 N HA 0.260 4.999 4.740 -0.001 0.000 0.292 152 N C -0.560 174.907 175.510 -0.072 0.000 1.051 152 N CA -0.746 52.278 53.050 -0.042 0.000 0.917 152 N CB 0.838 39.348 38.487 0.038 0.000 1.164 152 N HN 0.201 nan 8.380 nan 0.000 0.484 153 W N 1.659 123.006 121.300 0.078 0.000 2.253 153 W HA 0.157 4.816 4.660 -0.002 0.000 0.322 153 W C 0.303 176.891 176.519 0.115 0.000 1.342 153 W CA -0.400 56.994 57.345 0.082 0.000 1.218 153 W CB 0.616 30.103 29.460 0.046 0.000 1.205 153 W HN 0.156 nan 8.180 nan 0.000 0.551 154 Q N 1.670 121.735 119.800 0.443 0.000 2.348 154 Q HA 0.322 4.662 4.340 -0.001 0.000 0.271 154 Q C 0.826 177.089 176.000 0.439 0.000 1.067 154 Q CA -0.443 55.577 55.803 0.362 0.000 0.839 154 Q CB 1.783 30.696 28.738 0.291 0.000 1.354 154 Q HN 0.768 nan 8.270 nan 0.000 0.447 155 G N 0.618 109.662 108.800 0.408 0.000 2.777 155 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.211 155 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.211 155 G C 0.401 175.709 174.900 0.680 0.000 1.149 155 G CA 0.439 45.808 45.100 0.448 0.000 0.785 155 G HN 0.652 nan 8.290 nan 0.000 0.536 156 H N -3.339 116.099 119.070 0.614 0.000 2.990 156 H HA 0.498 5.054 4.556 -0.001 0.000 0.343 156 H C -1.998 173.578 175.328 0.413 0.000 1.270 156 H CA -1.659 54.717 56.048 0.546 0.000 1.118 156 H CB 0.901 30.834 29.762 0.284 0.000 1.861 156 H HN 0.073 nan 8.280 nan 0.000 0.544 157 W N 2.089 123.298 121.300 -0.151 0.000 3.138 157 W HA 0.305 4.965 4.660 -0.000 0.000 0.331 157 W C -2.929 173.552 176.519 -0.063 0.000 1.166 157 W CA -1.731 55.438 57.345 -0.295 0.000 1.212 157 W CB 2.961 32.022 29.460 -0.665 0.000 1.399 157 W HN 0.457 nan 8.180 nan 0.000 0.514 158 P HA 0.115 nan 4.420 nan 0.000 0.276 158 P C 0.100 176.917 177.300 -0.805 0.000 1.261 158 P CA 0.185 62.548 63.100 -1.228 0.000 0.800 158 P CB 1.200 32.465 31.700 -0.724 0.000 1.066 159 T N -3.195 110.766 114.554 -0.990 0.000 2.788 159 T HA 0.117 4.467 4.350 -0.001 0.000 0.287 159 T C 0.710 175.252 174.700 -0.265 0.000 1.007 159 T CA -0.175 61.612 62.100 -0.522 0.000 1.005 159 T CB -0.041 68.549 68.868 -0.463 0.000 1.012 159 T HN 0.205 nan 8.240 nan 0.000 0.530 160 D N 0.322 120.663 120.400 -0.098 0.000 2.363 160 D HA 0.047 4.687 4.640 -0.001 0.000 0.226 160 D C 0.363 176.616 176.300 -0.078 0.000 1.020 160 D CA 0.292 54.258 54.000 -0.057 0.000 0.892 160 D CB 0.117 40.918 40.800 0.003 0.000 0.900 160 D HN 0.486 nan 8.370 nan 0.000 0.531 161 E N -0.122 120.008 120.200 -0.118 0.000 2.319 161 E HA 0.487 4.836 4.350 -0.001 0.000 0.268 161 E C 0.976 177.518 176.600 -0.097 0.000 1.050 161 E CA -0.322 56.022 56.400 -0.094 0.000 0.878 161 E CB 1.113 30.756 29.700 -0.095 0.000 1.066 161 E HN 0.148 nan 8.360 nan 0.000 0.406 162 G N 1.606 110.367 108.800 -0.065 0.000 2.796 162 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.571 162 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.571 162 G C 0.097 174.968 174.900 -0.048 0.000 1.370 162 G CA -0.239 44.828 45.100 -0.054 0.000 0.856 162 G HN 0.774 nan 8.290 nan 0.000 0.538 163 S N -0.688 114.990 115.700 -0.036 0.000 2.617 163 S HA 0.433 4.902 4.470 -0.001 0.000 0.259 163 S C 1.265 175.846 174.600 -0.032 0.000 1.301 163 S CA 0.702 58.885 58.200 -0.029 0.000 0.984 163 S CB 1.383 64.572 63.200 -0.020 0.000 0.954 163 S HN 0.765 nan 8.310 nan 0.000 0.572 164 E N 0.663 120.849 120.200 -0.024 0.000 2.058 164 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 164 E C 1.999 178.590 176.600 -0.016 0.000 0.997 164 E CA 1.604 57.992 56.400 -0.020 0.000 0.801 164 E CB -0.337 29.355 29.700 -0.013 0.000 0.746 164 E HN 0.890 nan 8.360 nan 0.000 0.450 165 E N 0.843 121.037 120.200 -0.011 0.000 2.058 165 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 165 E C 1.839 178.436 176.600 -0.005 0.000 0.997 165 E CA 1.373 57.771 56.400 -0.005 0.000 0.801 165 E CB 0.035 29.733 29.700 -0.003 0.000 0.746 165 E HN 0.278 nan 8.360 nan 0.000 0.450 166 E N 0.122 120.314 120.200 -0.014 0.000 2.038 166 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 166 E C 2.367 178.952 176.600 -0.025 0.000 1.000 166 E CA 1.196 57.586 56.400 -0.017 0.000 0.803 166 E CB -0.097 29.586 29.700 -0.029 0.000 0.750 166 E HN 0.190 nan 8.360 nan 0.000 0.448 167 R N 0.317 120.785 120.500 -0.053 0.000 2.120 167 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 167 R C 2.336 178.616 176.300 -0.033 0.000 1.123 167 R CA 0.880 56.926 56.100 -0.089 0.000 0.975 167 R CB -0.202 30.035 30.300 -0.106 0.000 0.866 167 R HN 0.192 nan 8.270 nan 0.000 0.446 168 L N -0.054 121.168 121.223 -0.002 0.000 2.313 168 L HA -0.091 4.249 4.340 -0.001 0.000 0.214 168 L C 1.609 178.514 176.870 0.059 0.000 1.119 168 L CA 1.143 56.001 54.840 0.030 0.000 0.809 168 L CB -0.020 42.051 42.059 0.021 0.000 0.933 168 L HN 0.201 nan 8.230 nan 0.000 0.449 169 E N -0.930 119.302 120.200 0.053 0.000 2.447 169 E HA 0.029 4.379 4.350 -0.001 0.000 0.204 169 E C 0.771 177.427 176.600 0.093 0.000 0.977 169 E CA -0.031 56.407 56.400 0.063 0.000 0.950 169 E CB 0.570 30.291 29.700 0.036 0.000 0.975 169 E HN 0.311 nan 8.360 nan 0.000 0.496 170 S N 1.020 116.794 115.700 0.124 0.000 2.548 170 S HA 0.316 4.785 4.470 -0.001 0.000 0.277 170 S C 0.034 174.825 174.600 0.317 0.000 1.315 170 S CA -0.575 57.738 58.200 0.187 0.000 1.050 170 S CB 0.702 64.013 63.200 0.184 0.000 0.918 170 S HN 0.065 nan 8.310 nan 0.000 0.497 171 L N 3.424 124.706 121.223 0.099 0.000 2.334 171 L HA 0.579 4.918 4.340 -0.001 0.000 0.272 171 L C -2.083 174.451 176.870 -0.561 0.000 1.020 171 L CA -2.726 51.967 54.840 -0.245 0.000 0.812 171 L CB 1.703 43.606 42.059 -0.260 0.000 1.264 171 L HN 0.513 nan 8.230 nan 0.000 0.439 172 P HA 0.089 nan 4.420 nan 0.000 0.272 172 P C 0.627 177.510 177.300 -0.695 0.000 1.230 172 P CA -0.303 61.946 63.100 -1.418 0.000 0.788 172 P CB 1.134 31.817 31.700 -1.694 0.000 0.949 173 L N -0.003 120.915 121.223 -0.508 0.000 2.217 173 L HA 0.056 4.395 4.340 -0.001 0.000 0.211 173 L C 1.217 177.918 176.870 -0.282 0.000 1.107 173 L CA 1.247 55.879 54.840 -0.346 0.000 0.783 173 L CB -0.335 41.516 42.059 -0.346 0.000 0.919 173 L HN 0.496 nan 8.230 nan 0.000 0.442 174 A N -1.141 121.493 122.820 -0.311 0.000 2.604 174 A HA 0.652 4.971 4.320 -0.001 0.000 0.295 174 A C -1.422 176.170 177.584 0.014 0.000 1.067 174 A CA -0.425 51.547 52.037 -0.108 0.000 0.683 174 A CB 1.657 20.632 19.000 -0.042 0.000 1.281 174 A HN -0.224 nan 8.150 nan 0.000 0.407 175 V N 1.268 121.305 119.914 0.204 0.000 2.531 175 V HA 0.528 4.648 4.120 -0.001 0.000 0.301 175 V C -0.198 176.111 176.094 0.358 0.000 1.034 175 V CA -0.458 62.031 62.300 0.314 0.000 0.865 175 V CB 1.665 33.687 31.823 0.332 0.000 0.995 175 V HN 0.913 nan 8.190 nan 0.000 0.424 176 E N 5.241 125.561 120.200 0.200 0.000 2.113 176 E HA 0.475 4.824 4.350 -0.001 0.000 0.273 176 E C -0.978 175.591 176.600 -0.052 0.000 0.924 176 E CA -0.576 55.783 56.400 -0.068 0.000 0.764 176 E CB 1.420 30.815 29.700 -0.508 0.000 1.104 176 E HN 0.713 nan 8.360 nan 0.000 0.406 177 M N 4.098 123.650 119.600 -0.080 0.000 2.238 177 M HA 0.322 4.802 4.480 -0.001 0.000 0.350 177 M C -1.298 174.791 176.300 -0.353 0.000 1.138 177 M CA -0.169 54.924 55.300 -0.346 0.000 1.040 177 M CB 1.579 34.017 32.600 -0.271 0.000 1.639 177 M HN 0.367 nan 8.290 nan 0.000 0.451 178 T N 6.678 120.981 114.554 -0.417 0.000 2.792 178 T HA 0.650 4.999 4.350 -0.001 0.000 0.280 178 T C -0.872 173.669 174.700 -0.265 0.000 0.990 178 T CA -0.655 61.279 62.100 -0.277 0.000 0.960 178 T CB 1.119 69.853 68.868 -0.223 0.000 0.939 178 T HN 0.643 nan 8.240 nan 0.000 0.439 179 L N 0.636 121.764 121.223 -0.159 0.000 2.371 179 L HA 0.838 5.178 4.340 -0.001 0.000 0.262 179 L C -0.685 176.183 176.870 -0.004 0.000 1.006 179 L CA -0.817 53.970 54.840 -0.088 0.000 0.818 179 L CB 1.637 43.657 42.059 -0.064 0.000 1.354 179 L HN 0.420 nan 8.230 nan 0.000 0.415 180 E N 1.269 121.480 120.200 0.020 0.000 2.199 180 E HA 0.395 4.744 4.350 -0.001 0.000 0.269 180 E C -1.416 175.247 176.600 0.105 0.000 0.899 180 E CA -0.640 55.795 56.400 0.059 0.000 0.772 180 E CB 1.975 31.683 29.700 0.012 0.000 1.155 180 E HN 0.638 nan 8.360 nan 0.000 0.408 181 H N 2.866 121.972 119.070 0.060 0.000 2.600 181 H HA 0.250 4.805 4.556 -0.001 0.000 0.357 181 H C 0.686 176.029 175.328 0.026 0.000 1.106 181 H CA -0.485 55.604 56.048 0.068 0.000 1.193 181 H CB 1.157 30.999 29.762 0.133 0.000 1.594 181 H HN 0.526 nan 8.280 nan 0.000 0.526 182 R N 1.861 122.151 120.500 -0.350 0.000 2.154 182 R HA -0.182 4.157 4.340 -0.001 0.000 0.248 182 R C 0.608 176.726 176.300 -0.303 0.000 1.155 182 R CA 1.874 57.751 56.100 -0.371 0.000 0.979 182 R CB 0.057 29.987 30.300 -0.616 0.000 0.869 182 R HN 0.693 nan 8.270 nan 0.000 0.452 183 H N -3.578 115.697 119.070 0.341 0.000 2.788 183 H HA 0.033 4.588 4.556 -0.001 0.000 0.262 183 H C 0.970 176.458 175.328 0.267 0.000 0.968 183 H CA 0.207 56.428 56.048 0.287 0.000 1.218 183 H CB 0.225 30.156 29.762 0.282 0.000 1.443 183 H HN 0.125 nan 8.280 nan 0.000 0.478 184 Y N 1.177 121.666 120.300 0.315 0.000 2.503 184 Y HA 0.269 4.818 4.550 -0.002 0.000 0.278 184 Y C 1.362 177.301 175.900 0.065 0.000 1.111 184 Y CA 0.845 58.993 58.100 0.080 0.000 1.270 184 Y CB 0.334 38.726 38.460 -0.112 0.000 1.063 184 Y HN 0.288 nan 8.280 nan 0.000 0.548 185 G N 1.189 110.084 108.800 0.159 0.000 2.499 185 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.232 185 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.232 185 G C -0.804 174.167 174.900 0.117 0.000 1.251 185 G CA -0.149 44.979 45.100 0.046 0.000 0.917 185 G HN 0.403 nan 8.290 nan 0.000 0.580 186 K N -0.081 120.341 120.400 0.036 0.000 2.156 186 K HA 0.657 4.976 4.320 -0.001 0.000 0.271 186 K C -0.958 175.690 176.600 0.080 0.000 0.995 186 K CA -0.771 55.546 56.287 0.049 0.000 0.890 186 K CB 1.164 33.657 32.500 -0.011 0.000 1.073 186 K HN 0.822 nan 8.250 nan 0.000 0.454 187 L N 4.640 125.925 121.223 0.103 0.000 2.362 187 L HA 0.453 4.792 4.340 -0.001 0.000 0.275 187 L C -1.657 175.185 176.870 -0.047 0.000 0.998 187 L CA -0.558 54.339 54.840 0.095 0.000 0.820 187 L CB 2.012 44.158 42.059 0.146 0.000 1.270 187 L HN 0.371 nan 8.230 nan 0.000 0.415 188 V N 5.313 125.171 119.914 -0.093 0.000 2.444 188 V HA 0.709 4.829 4.120 -0.001 0.000 0.294 188 V C -0.278 175.677 176.094 -0.231 0.000 1.022 188 V CA -0.687 61.508 62.300 -0.174 0.000 0.850 188 V CB 1.448 33.161 31.823 -0.183 0.000 0.992 188 V HN 0.688 nan 8.190 nan 0.000 0.426 189 R N 2.934 123.238 120.500 -0.326 0.000 2.670 189 R HA 0.783 5.122 4.340 -0.001 0.000 0.289 189 R C -1.369 174.570 176.300 -0.601 0.000 0.965 189 R CA -0.709 55.049 56.100 -0.571 0.000 0.899 189 R CB 2.471 32.234 30.300 -0.895 0.000 1.173 189 R HN 0.477 nan 8.270 nan 0.000 0.456 190 V N 2.730 122.273 119.914 -0.618 0.000 2.540 190 V HA 0.489 4.608 4.120 -0.001 0.000 0.302 190 V C -0.682 175.147 176.094 -0.443 0.000 1.035 190 V CA -0.855 61.242 62.300 -0.338 0.000 0.873 190 V CB 2.223 33.981 31.823 -0.107 0.000 0.992 190 V HN 0.547 nan 8.190 nan 0.000 0.428 191 W N 3.852 125.182 121.300 0.051 0.000 2.532 191 W HA 0.538 5.197 4.660 -0.001 0.000 0.321 191 W C 0.172 176.696 176.519 0.009 0.000 1.037 191 W CA -0.865 56.494 57.345 0.023 0.000 1.220 191 W CB 1.869 31.333 29.460 0.007 0.000 1.361 191 W HN 0.503 nan 8.180 nan 0.000 0.468 192 R N 2.812 123.424 120.500 0.187 0.000 2.298 192 R HA 0.354 4.693 4.340 -0.001 0.000 0.310 192 R C -0.395 175.939 176.300 0.056 0.000 1.068 192 R CA -0.492 55.656 56.100 0.080 0.000 0.957 192 R CB 0.589 30.919 30.300 0.050 0.000 1.003 192 R HN 0.352 nan 8.270 nan 0.000 0.454 193 L N 4.287 125.492 121.223 -0.031 0.000 2.464 193 L HA 0.172 4.511 4.340 -0.001 0.000 0.264 193 L C 0.357 177.197 176.870 -0.049 0.000 1.199 193 L CA 0.069 54.867 54.840 -0.070 0.000 0.818 193 L CB 0.496 42.451 42.059 -0.173 0.000 1.102 193 L HN 0.561 nan 8.230 nan 0.000 0.473 194 L N 1.566 122.765 121.223 -0.041 0.000 2.559 194 L HA -0.035 4.304 4.340 -0.001 0.000 0.282 194 L C -0.137 176.710 176.870 -0.039 0.000 1.232 194 L CA 0.333 55.158 54.840 -0.026 0.000 0.885 194 L CB 0.020 42.068 42.059 -0.019 0.000 1.131 194 L HN 0.594 nan 8.230 nan 0.000 0.498 195 D N 4.805 125.190 120.400 -0.026 0.000 2.461 195 D HA 0.373 5.013 4.640 -0.001 0.000 0.240 195 D C -1.905 174.385 176.300 -0.017 0.000 1.094 195 D CA -1.227 52.756 54.000 -0.028 0.000 0.868 195 D CB 0.942 41.729 40.800 -0.021 0.000 1.062 195 D HN 0.242 nan 8.370 nan 0.000 0.530 196 P HA 0.478 nan 4.420 nan 0.000 0.279 196 P C -2.732 174.550 177.300 -0.030 0.000 1.276 196 P CA -1.460 61.623 63.100 -0.028 0.000 0.801 196 P CB -0.049 31.639 31.700 -0.020 0.000 1.127 197 P HA 0.042 nan 4.420 nan 0.000 0.270 197 P C -0.123 177.167 177.300 -0.018 0.000 1.223 197 P CA -0.403 62.675 63.100 -0.035 0.000 0.785 197 P CB 0.129 31.802 31.700 -0.044 0.000 0.923 198 L N 2.375 123.591 121.223 -0.012 0.000 2.615 198 L HA -0.054 4.285 4.340 -0.001 0.000 0.284 198 L C -0.012 176.855 176.870 -0.005 0.000 1.237 198 L CA 1.140 55.977 54.840 -0.005 0.000 0.905 198 L CB -0.555 41.504 42.059 -0.001 0.000 1.149 198 L HN 0.243 nan 8.230 nan 0.000 0.499 199 K N 5.288 125.686 120.400 -0.004 0.000 2.206 199 K HA 0.475 4.794 4.320 -0.001 0.000 0.264 199 K C -0.568 176.030 176.600 -0.005 0.000 0.967 199 K CA -0.587 55.698 56.287 -0.004 0.000 0.844 199 K CB 1.500 33.998 32.500 -0.003 0.000 1.099 199 K HN 0.646 nan 8.250 nan 0.000 0.441 200 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 200 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 200 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 200 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481