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 3aoi_1_J DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 E N 1.226 121.390 120.200 -0.061 0.000 2.349 3 E HA 0.477 4.827 4.350 -0.000 0.000 0.265 3 E C -2.361 174.195 176.600 -0.072 0.000 1.064 3 E CA -1.391 54.968 56.400 -0.068 0.000 0.886 3 E CB 0.067 29.710 29.700 -0.094 0.000 1.036 3 E HN 0.235 nan 8.360 nan 0.000 0.413 4 P HA 0.090 nan 4.420 nan 0.000 0.271 4 P C 0.225 177.481 177.300 -0.072 0.000 1.233 4 P CA 0.263 63.330 63.100 -0.057 0.000 0.764 4 P CB 0.382 32.055 31.700 -0.045 0.000 0.825 5 G N 3.698 112.458 108.800 -0.066 0.000 2.449 5 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.304 5 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.304 5 G C 0.945 175.777 174.900 -0.114 0.000 0.962 5 G CA 0.377 45.435 45.100 -0.070 0.000 0.943 5 G HN 0.586 nan 8.290 nan 0.000 0.514 6 I N -0.359 120.108 120.570 -0.173 0.000 2.335 6 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 6 I C 2.045 177.953 176.117 -0.348 0.000 1.129 6 I CA 1.996 63.103 61.300 -0.323 0.000 1.402 6 I CB -0.132 37.611 38.000 -0.428 0.000 1.069 6 I HN 0.306 nan 8.210 nan 0.000 0.424 7 D N 0.493 120.784 120.400 -0.182 0.000 2.104 7 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 7 D C 2.118 178.420 176.300 0.002 0.000 0.994 7 D CA 1.379 55.349 54.000 -0.051 0.000 0.830 7 D CB 0.019 40.813 40.800 -0.010 0.000 0.959 7 D HN 0.276 nan 8.370 nan 0.000 0.452 8 K N 0.589 120.976 120.400 -0.021 0.000 2.032 8 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 8 K C 2.251 178.860 176.600 0.016 0.000 1.048 8 K CA 0.466 56.757 56.287 0.007 0.000 0.927 8 K CB -0.516 31.981 32.500 -0.004 0.000 0.712 8 K HN 0.110 nan 8.250 nan 0.000 0.441 9 L N -0.371 120.829 121.223 -0.038 0.000 1.963 9 L HA -0.241 4.099 4.340 -0.000 0.000 0.220 9 L C 2.217 179.132 176.870 0.075 0.000 1.076 9 L CA 1.733 56.549 54.840 -0.039 0.000 0.772 9 L CB -0.589 41.379 42.059 -0.151 0.000 0.892 9 L HN 0.205 nan 8.230 nan 0.000 0.435 10 F N -0.133 119.785 119.950 -0.054 0.000 2.147 10 F HA -0.283 4.244 4.527 0.000 0.000 0.301 10 F C 2.356 178.132 175.800 -0.039 0.000 1.084 10 F CA 0.596 58.560 58.000 -0.059 0.000 1.268 10 F CB -0.596 38.372 39.000 -0.054 0.000 1.009 10 F HN 0.245 nan 8.300 nan 0.000 0.486 11 G N -0.669 108.239 108.800 0.180 0.000 2.598 11 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.215 11 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.215 11 G C 1.399 176.352 174.900 0.088 0.000 1.131 11 G CA 0.187 45.349 45.100 0.103 0.000 0.785 11 G HN 0.300 nan 8.290 nan 0.000 0.539 12 M N 0.361 120.016 119.600 0.091 0.000 2.541 12 M HA 0.182 4.662 4.480 -0.000 0.000 0.252 12 M C 0.452 176.807 176.300 0.092 0.000 1.125 12 M CA 0.193 55.561 55.300 0.114 0.000 1.091 12 M CB 0.657 33.329 32.600 0.120 0.000 1.420 12 M HN 0.105 nan 8.290 nan 0.000 0.486 13 V N -2.834 117.098 119.914 0.030 0.000 2.960 13 V HA 0.336 4.456 4.120 -0.000 0.000 0.315 13 V C 0.411 176.512 176.094 0.012 0.000 1.087 13 V CA -0.897 61.397 62.300 -0.009 0.000 0.982 13 V CB 1.491 33.259 31.823 -0.091 0.000 1.039 13 V HN 0.320 nan 8.190 nan 0.000 0.437 14 D N 0.745 121.157 120.400 0.021 0.000 2.323 14 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 14 D C 0.739 177.029 176.300 -0.017 0.000 0.973 14 D CA 0.755 54.763 54.000 0.013 0.000 0.874 14 D CB 0.923 41.744 40.800 0.034 0.000 0.930 14 D HN 0.565 nan 8.370 nan 0.000 0.521 15 S N -0.665 115.017 115.700 -0.031 0.000 2.541 15 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 15 S C 0.420 174.950 174.600 -0.116 0.000 1.133 15 S CA -0.839 57.333 58.200 -0.047 0.000 0.876 15 S CB 2.482 65.707 63.200 0.042 0.000 1.105 15 S HN 0.084 nan 8.310 nan 0.000 0.470 16 K N 2.476 122.715 120.400 -0.268 0.000 1.977 16 K HA -0.181 4.139 4.320 -0.000 0.000 0.218 16 K C 1.089 177.536 176.600 -0.255 0.000 1.051 16 K CA 2.353 58.365 56.287 -0.458 0.000 0.953 16 K CB -0.756 31.289 32.500 -0.759 0.000 0.727 16 K HN 0.759 nan 8.250 nan 0.000 0.445 17 Y N 0.843 121.119 120.300 -0.040 0.000 2.219 17 Y HA -0.280 4.270 4.550 -0.000 0.000 0.283 17 Y C 2.632 178.527 175.900 -0.009 0.000 1.191 17 Y CA 1.793 59.888 58.100 -0.008 0.000 1.199 17 Y CB -0.632 37.819 38.460 -0.016 0.000 0.972 17 Y HN 0.301 nan 8.280 nan 0.000 0.527 18 R N 0.858 121.417 120.500 0.098 0.000 2.082 18 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 18 R C 2.090 178.378 176.300 -0.020 0.000 1.136 18 R CA 1.617 57.736 56.100 0.033 0.000 0.935 18 R CB -1.205 29.093 30.300 -0.003 0.000 0.842 18 R HN 0.343 nan 8.270 nan 0.000 0.430 19 L N 0.967 122.169 121.223 -0.035 0.000 2.010 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.219 19 L C 2.080 178.934 176.870 -0.027 0.000 1.077 19 L CA 2.917 57.725 54.840 -0.053 0.000 0.773 19 L CB -1.473 40.620 42.059 0.056 0.000 0.892 19 L HN 0.645 nan 8.230 nan 0.000 0.436 20 T N -3.117 111.448 114.554 0.018 0.000 2.652 20 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 20 T C 1.903 176.616 174.700 0.023 0.000 1.039 20 T CA 1.927 64.043 62.100 0.026 0.000 1.153 20 T CB -1.412 67.488 68.868 0.054 0.000 0.863 20 T HN 0.220 nan 8.240 nan 0.000 0.428 21 V N 1.638 121.572 119.914 0.033 0.000 2.252 21 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 21 V C 2.901 179.002 176.094 0.013 0.000 1.056 21 V CA 1.687 64.004 62.300 0.029 0.000 1.022 21 V CB -1.182 30.663 31.823 0.037 0.000 0.641 21 V HN 0.378 nan 8.190 nan 0.000 0.445 22 V N -0.112 119.794 119.914 -0.013 0.000 2.233 22 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 22 V C 2.488 178.578 176.094 -0.006 0.000 1.050 22 V CA 2.226 64.515 62.300 -0.019 0.000 1.010 22 V CB -0.610 31.140 31.823 -0.122 0.000 0.637 22 V HN 0.409 nan 8.190 nan 0.000 0.444 23 V N 0.244 120.146 119.914 -0.021 0.000 2.317 23 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 23 V C 2.546 178.649 176.094 0.015 0.000 1.065 23 V CA 2.219 64.519 62.300 0.000 0.000 1.049 23 V CB -1.374 30.446 31.823 -0.006 0.000 0.651 23 V HN 0.588 nan 8.190 nan 0.000 0.450 24 A N 0.062 122.890 122.820 0.013 0.000 1.823 24 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 24 A C 2.204 179.792 177.584 0.007 0.000 1.227 24 A CA 1.995 54.040 52.037 0.014 0.000 0.616 24 A CB -0.710 18.300 19.000 0.018 0.000 0.874 24 A HN 0.478 nan 8.150 nan 0.000 0.455 25 K N -0.790 119.615 120.400 0.009 0.000 2.184 25 K HA -0.323 3.997 4.320 -0.000 0.000 0.210 25 K C 2.209 178.807 176.600 -0.004 0.000 1.048 25 K CA 2.118 58.408 56.287 0.006 0.000 0.931 25 K CB -0.293 32.219 32.500 0.019 0.000 0.718 25 K HN 0.424 nan 8.250 nan 0.000 0.465 26 R N 1.227 121.730 120.500 0.005 0.000 2.081 26 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 26 R C 2.031 178.306 176.300 -0.041 0.000 1.131 26 R CA 1.855 57.952 56.100 -0.004 0.000 0.960 26 R CB -0.742 29.573 30.300 0.025 0.000 0.856 26 R HN 0.211 nan 8.270 nan 0.000 0.436 27 A N 0.667 123.471 122.820 -0.027 0.000 1.972 27 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 27 A C 2.040 179.562 177.584 -0.104 0.000 1.169 27 A CA 1.587 53.594 52.037 -0.051 0.000 0.635 27 A CB -0.489 18.513 19.000 0.003 0.000 0.810 27 A HN 0.620 nan 8.150 nan 0.000 0.446 28 Q N -0.303 119.451 119.800 -0.078 0.000 2.020 28 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 28 Q C 2.199 178.103 176.000 -0.159 0.000 0.982 28 Q CA 1.700 57.444 55.803 -0.098 0.000 0.838 28 Q CB -0.440 28.258 28.738 -0.067 0.000 0.899 28 Q HN 0.808 nan 8.270 nan 0.000 0.423 29 Q N 0.680 120.404 119.800 -0.126 0.000 2.181 29 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 29 Q C 2.164 178.022 176.000 -0.237 0.000 0.980 29 Q CA 1.017 56.757 55.803 -0.106 0.000 0.862 29 Q CB -0.271 28.453 28.738 -0.023 0.000 0.905 29 Q HN 0.345 nan 8.270 nan 0.000 0.429 30 L N 0.254 121.264 121.223 -0.356 0.000 2.191 30 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 30 L C 1.956 178.259 176.870 -0.944 0.000 1.103 30 L CA 0.836 55.239 54.840 -0.727 0.000 0.769 30 L CB -0.230 41.306 42.059 -0.871 0.000 0.908 30 L HN 0.303 nan 8.230 nan 0.000 0.438 31 L N -3.818 117.107 121.223 -0.497 0.000 2.362 31 L HA 0.194 4.534 4.340 -0.000 0.000 0.204 31 L C 2.383 179.155 176.870 -0.163 0.000 1.060 31 L CA 0.738 55.442 54.840 -0.226 0.000 0.827 31 L CB -1.026 41.018 42.059 -0.025 0.000 1.027 31 L HN -0.117 nan 8.230 nan 0.000 0.474 32 R N -0.036 120.319 120.500 -0.241 0.000 2.096 32 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 32 R C 1.754 177.872 176.300 -0.302 0.000 1.134 32 R CA 1.915 57.821 56.100 -0.323 0.000 0.917 32 R CB -0.446 29.533 30.300 -0.536 0.000 0.832 32 R HN 0.498 nan 8.270 nan 0.000 0.430 33 H N -0.151 118.862 119.070 -0.096 0.000 2.612 33 H HA 0.211 4.767 4.556 -0.000 0.000 0.285 33 H C 0.551 175.856 175.328 -0.038 0.000 1.066 33 H CA 0.884 56.893 56.048 -0.066 0.000 1.180 33 H CB -0.472 29.224 29.762 -0.109 0.000 1.312 33 H HN 0.582 nan 8.280 nan 0.000 0.606 34 G N 0.026 108.834 108.800 0.013 0.000 2.663 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 34 G C -0.302 174.582 174.900 -0.026 0.000 1.246 34 G CA -0.653 44.478 45.100 0.053 0.000 0.795 34 G HN 0.296 nan 8.290 nan 0.000 0.627 35 F N 0.473 120.395 119.950 -0.048 0.000 2.692 35 F HA 0.302 4.829 4.527 -0.000 0.000 0.303 35 F C 2.128 177.876 175.800 -0.086 0.000 1.114 35 F CA 0.246 58.163 58.000 -0.138 0.000 1.361 35 F CB 0.369 39.243 39.000 -0.210 0.000 1.063 35 F HN 0.288 nan 8.300 nan 0.000 0.550 36 K N -0.035 120.454 120.400 0.148 0.000 2.397 36 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 36 K C 0.070 176.819 176.600 0.248 0.000 1.022 36 K CA 0.120 56.539 56.287 0.220 0.000 1.141 36 K CB -0.334 32.304 32.500 0.231 0.000 0.857 36 K HN 0.367 nan 8.250 nan 0.000 0.514 37 N N 2.022 120.734 118.700 0.020 0.000 2.652 37 N HA -0.041 4.699 4.740 -0.000 0.000 0.259 37 N C 0.343 175.794 175.510 -0.099 0.000 1.240 37 N CA 0.141 53.049 53.050 -0.236 0.000 0.951 37 N CB 0.387 38.532 38.487 -0.570 0.000 1.281 37 N HN 0.083 nan 8.380 nan 0.000 0.507 38 T N -0.850 113.768 114.554 0.108 0.000 2.902 38 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 38 T C 1.100 175.891 174.700 0.152 0.000 1.048 38 T CA -0.415 61.795 62.100 0.183 0.000 0.941 38 T CB 1.299 70.412 68.868 0.407 0.000 1.432 38 T HN 0.005 nan 8.240 nan 0.000 0.586 39 V N -0.480 119.518 119.914 0.140 0.000 3.432 39 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 39 V C 0.119 176.251 176.094 0.063 0.000 1.591 39 V CA 0.035 62.391 62.300 0.094 0.000 1.069 39 V CB -0.096 31.769 31.823 0.070 0.000 0.892 39 V HN 0.652 nan 8.190 nan 0.000 0.436 40 L N -1.211 120.046 121.223 0.057 0.000 3.431 40 L HA 0.586 4.926 4.340 -0.000 0.000 0.316 40 L C 1.612 178.458 176.870 -0.039 0.000 1.305 40 L CA 0.486 55.324 54.840 -0.003 0.000 0.995 40 L CB 0.058 42.097 42.059 -0.034 0.000 1.411 40 L HN 0.152 nan 8.230 nan 0.000 0.610 41 E N 0.202 120.410 120.200 0.014 0.000 2.209 41 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 41 E C -1.400 175.147 176.600 -0.087 0.000 0.993 41 E CA 0.627 57.022 56.400 -0.009 0.000 0.819 41 E CB -1.737 28.017 29.700 0.090 0.000 0.745 41 E HN 0.438 nan 8.360 nan 0.000 0.477 42 P HA -0.091 nan 4.420 nan 0.000 0.313 42 P C -0.565 176.658 177.300 -0.129 0.000 1.332 42 P CA 0.244 63.295 63.100 -0.082 0.000 0.777 42 P CB -0.035 31.636 31.700 -0.048 0.000 1.599 43 E N -0.250 119.889 120.200 -0.102 0.000 2.452 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.261 43 E C -0.248 176.289 176.600 -0.104 0.000 0.987 43 E CA -0.109 56.228 56.400 -0.106 0.000 0.926 43 E CB -0.172 29.488 29.700 -0.065 0.000 0.934 43 E HN 0.237 nan 8.360 nan 0.000 0.452 44 E N -0.030 120.101 120.200 -0.115 0.000 3.125 44 E HA -0.170 4.180 4.350 -0.000 0.000 0.321 44 E C -0.997 175.515 176.600 -0.146 0.000 0.895 44 E CA 0.772 57.111 56.400 -0.102 0.000 1.078 44 E CB -1.068 28.587 29.700 -0.074 0.000 1.515 44 E HN 0.708 nan 8.360 nan 0.000 0.398 45 R N -0.840 119.534 120.500 -0.211 0.000 2.573 45 R HA 0.764 5.104 4.340 -0.000 0.000 0.272 45 R C -2.047 174.102 176.300 -0.251 0.000 1.009 45 R CA -1.823 54.095 56.100 -0.304 0.000 1.059 45 R CB 0.476 30.546 30.300 -0.384 0.000 1.112 45 R HN -0.230 nan 8.270 nan 0.000 0.517 46 P HA -0.093 nan 4.420 nan 0.000 0.273 46 P C -1.221 176.118 177.300 0.066 0.000 1.237 46 P CA 0.274 63.246 63.100 -0.212 0.000 0.813 46 P CB 0.325 31.753 31.700 -0.454 0.000 0.930 47 K N -1.416 119.034 120.400 0.083 0.000 2.660 47 K HA 0.627 4.947 4.320 -0.000 0.000 0.285 47 K C -1.313 175.300 176.600 0.022 0.000 0.997 47 K CA -0.944 55.413 56.287 0.117 0.000 0.861 47 K CB 1.135 33.748 32.500 0.188 0.000 1.469 47 K HN 0.319 nan 8.250 nan 0.000 0.395 48 M N 0.375 119.950 119.600 -0.042 0.000 2.821 48 M HA 0.268 4.748 4.480 -0.000 0.000 0.294 48 M C -0.618 175.644 176.300 -0.064 0.000 1.195 48 M CA -0.406 54.869 55.300 -0.043 0.000 0.784 48 M CB 2.267 34.842 32.600 -0.041 0.000 1.755 48 M HN 0.779 nan 8.290 nan 0.000 0.477 49 Q N -1.171 118.598 119.800 -0.051 0.000 2.171 49 Q HA 0.230 4.570 4.340 -0.000 0.000 0.218 49 Q C 0.753 176.723 176.000 -0.050 0.000 0.822 49 Q CA 0.140 55.914 55.803 -0.049 0.000 0.987 49 Q CB 0.704 29.424 28.738 -0.030 0.000 1.144 49 Q HN 0.767 nan 8.270 nan 0.000 0.494 50 T N 0.242 114.763 114.554 -0.056 0.000 2.978 50 T HA 0.195 4.545 4.350 -0.000 0.000 0.262 50 T C 0.576 175.240 174.700 -0.061 0.000 1.063 50 T CA 0.851 62.922 62.100 -0.049 0.000 1.140 50 T CB 0.120 68.961 68.868 -0.046 0.000 0.886 50 T HN 0.321 nan 8.240 nan 0.000 0.470 51 L N -2.496 118.674 121.223 -0.089 0.000 2.669 51 L HA 0.616 4.956 4.340 -0.000 0.000 0.255 51 L C -0.905 175.850 176.870 -0.192 0.000 1.123 51 L CA -1.100 53.669 54.840 -0.118 0.000 0.941 51 L CB 1.319 43.309 42.059 -0.114 0.000 1.552 51 L HN -0.407 nan 8.230 nan 0.000 0.394 52 E N 0.204 120.224 120.200 -0.299 0.000 2.349 52 E HA 0.154 4.504 4.350 -0.000 0.000 0.201 52 E C 1.145 177.162 176.600 -0.971 0.000 1.087 52 E CA 0.487 56.542 56.400 -0.575 0.000 1.128 52 E CB 0.796 30.147 29.700 -0.582 0.000 1.188 52 E HN 0.920 nan 8.360 nan 0.000 0.445 53 G N 0.934 109.438 108.800 -0.494 0.000 2.776 53 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.209 53 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.209 53 G C 1.265 176.054 174.900 -0.186 0.000 1.145 53 G CA -0.227 44.664 45.100 -0.348 0.000 0.791 53 G HN 0.300 nan 8.290 nan 0.000 0.530 54 L N -0.070 121.062 121.223 -0.151 0.000 2.633 54 L HA 0.164 4.504 4.340 -0.000 0.000 0.235 54 L C 1.810 178.911 176.870 0.385 0.000 1.163 54 L CA 0.207 55.114 54.840 0.112 0.000 0.859 54 L CB -0.240 41.899 42.059 0.133 0.000 0.973 54 L HN 0.361 nan 8.230 nan 0.000 0.451 55 F N -0.624 119.411 119.950 0.142 0.000 2.641 55 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 55 F C 1.627 177.580 175.800 0.254 0.000 1.146 55 F CA -0.139 57.984 58.000 0.206 0.000 1.464 55 F CB 0.065 39.132 39.000 0.112 0.000 1.101 55 F HN 0.301 nan 8.300 nan 0.000 0.585 56 D N -0.429 120.130 120.400 0.265 0.000 3.105 56 D HA 0.010 4.650 4.640 -0.000 0.000 0.291 56 D C 0.204 176.226 176.300 -0.463 0.000 1.218 56 D CA 1.085 55.082 54.000 -0.005 0.000 1.029 56 D CB 0.016 40.801 40.800 -0.025 0.000 1.207 56 D HN 0.313 nan 8.370 nan 0.000 0.437 57 D N -1.041 119.094 120.400 -0.442 0.000 3.671 57 D HA 0.179 4.819 4.640 -0.000 0.000 0.291 57 D C -2.337 173.743 176.300 -0.367 0.000 1.373 57 D CA -0.657 52.858 54.000 -0.807 0.000 0.753 57 D CB 0.608 40.873 40.800 -0.892 0.000 1.338 57 D HN -0.043 nan 8.370 nan 0.000 0.690 58 P HA 0.073 nan 4.420 nan 0.000 0.196 58 P C -0.275 177.035 177.300 0.016 0.000 1.065 58 P CA 0.206 63.299 63.100 -0.012 0.000 0.803 58 P CB 0.253 32.005 31.700 0.087 0.000 0.673 59 N N -1.068 117.708 118.700 0.126 0.000 2.392 59 N HA 0.317 5.057 4.740 -0.000 0.000 0.283 59 N C 0.434 176.094 175.510 0.250 0.000 1.003 59 N CA -0.086 53.051 53.050 0.144 0.000 0.892 59 N CB 1.790 40.355 38.487 0.131 0.000 1.193 59 N HN 0.009 nan 8.380 nan 0.000 0.487 60 A N 3.376 126.310 122.820 0.191 0.000 1.835 60 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 60 A C 2.142 179.874 177.584 0.247 0.000 1.199 60 A CA 2.424 54.590 52.037 0.215 0.000 0.615 60 A CB -1.272 17.804 19.000 0.127 0.000 0.838 60 A HN 0.673 nan 8.150 nan 0.000 0.444 61 V N -0.887 119.124 119.914 0.162 0.000 2.313 61 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 61 V C 2.299 178.500 176.094 0.178 0.000 1.070 61 V CA 3.061 65.442 62.300 0.135 0.000 1.057 61 V CB -2.520 29.353 31.823 0.084 0.000 0.653 61 V HN 0.621 nan 8.190 nan 0.000 0.450 62 T N -2.296 112.393 114.554 0.225 0.000 2.699 62 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 62 T C 1.449 176.282 174.700 0.222 0.000 1.036 62 T CA 2.029 64.247 62.100 0.196 0.000 1.147 62 T CB -0.690 68.303 68.868 0.209 0.000 0.862 62 T HN 0.662 nan 8.240 nan 0.000 0.446 63 W N 1.975 123.326 121.300 0.085 0.000 2.353 63 W HA 0.221 4.881 4.660 -0.000 0.000 0.319 63 W C 3.040 179.587 176.519 0.047 0.000 1.207 63 W CA 0.601 57.999 57.345 0.090 0.000 1.291 63 W CB -1.407 28.142 29.460 0.148 0.000 1.159 63 W HN 0.318 nan 8.180 nan 0.000 0.478 64 A N 0.425 123.427 122.820 0.304 0.000 1.870 64 A HA -0.370 3.950 4.320 -0.000 0.000 0.219 64 A C 1.967 179.613 177.584 0.103 0.000 1.286 64 A CA 3.179 55.310 52.037 0.156 0.000 0.682 64 A CB -1.292 17.769 19.000 0.101 0.000 0.844 64 A HN 0.324 nan 8.150 nan 0.000 0.460 65 M N -1.692 117.952 119.600 0.074 0.000 2.108 65 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 65 M C 2.237 178.550 176.300 0.022 0.000 1.071 65 M CA 2.283 57.600 55.300 0.028 0.000 1.093 65 M CB -0.337 32.264 32.600 0.003 0.000 1.345 65 M HN 0.340 nan 8.290 nan 0.000 0.403 66 K N 0.546 120.960 120.400 0.023 0.000 2.103 66 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 66 K C 1.650 178.251 176.600 0.001 0.000 1.048 66 K CA 1.557 57.834 56.287 -0.017 0.000 0.930 66 K CB -0.087 32.365 32.500 -0.081 0.000 0.716 66 K HN 0.433 nan 8.250 nan 0.000 0.444 67 E N -0.637 119.590 120.200 0.045 0.000 2.076 67 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 67 E C 1.656 178.296 176.600 0.067 0.000 0.979 67 E CA 0.780 57.216 56.400 0.060 0.000 0.807 67 E CB -0.026 29.736 29.700 0.103 0.000 0.761 67 E HN 0.065 nan 8.360 nan 0.000 0.454 68 L N 1.000 122.268 121.223 0.075 0.000 2.191 68 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 68 L C 2.273 179.192 176.870 0.081 0.000 1.103 68 L CA 1.042 55.942 54.840 0.099 0.000 0.769 68 L CB -0.611 41.489 42.059 0.068 0.000 0.908 68 L HN 0.180 nan 8.230 nan 0.000 0.438 69 L N -0.827 120.420 121.223 0.041 0.000 2.187 69 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 69 L C 1.220 178.111 176.870 0.035 0.000 1.100 69 L CA 1.167 56.022 54.840 0.025 0.000 0.765 69 L CB -0.172 41.887 42.059 -0.000 0.000 0.904 69 L HN 0.489 nan 8.230 nan 0.000 0.437 70 T N -3.625 110.953 114.554 0.040 0.000 2.950 70 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 70 T C 0.609 175.339 174.700 0.051 0.000 1.035 70 T CA -0.252 61.869 62.100 0.035 0.000 1.028 70 T CB 1.517 70.397 68.868 0.019 0.000 1.109 70 T HN 0.101 nan 8.240 nan 0.000 0.514 71 G N 0.969 109.790 108.800 0.035 0.000 3.316 71 G HA2 0.254 4.214 3.960 -0.000 0.000 0.255 71 G HA3 0.254 4.214 3.960 -0.000 0.000 0.255 71 G C 0.882 175.790 174.900 0.013 0.000 0.880 71 G CA -0.623 44.493 45.100 0.026 0.000 1.956 71 G HN 0.567 nan 8.290 nan 0.000 0.634 72 R N -0.344 120.171 120.500 0.026 0.000 2.140 72 R HA 0.227 4.567 4.340 -0.000 0.000 0.200 72 R C 0.297 176.604 176.300 0.012 0.000 1.069 72 R CA -0.100 56.012 56.100 0.020 0.000 1.088 72 R CB -0.262 30.058 30.300 0.033 0.000 1.012 72 R HN 0.323 nan 8.270 nan 0.000 0.500 73 L N 0.661 121.905 121.223 0.035 0.000 2.416 73 L HA 0.378 4.718 4.340 -0.000 0.000 0.262 73 L C -0.245 176.588 176.870 -0.061 0.000 1.093 73 L CA -0.601 54.257 54.840 0.030 0.000 0.801 73 L CB 1.679 43.802 42.059 0.106 0.000 1.191 73 L HN -0.248 nan 8.230 nan 0.000 0.459 74 V N 1.437 121.278 119.914 -0.122 0.000 2.789 74 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 74 V C -1.050 174.879 176.094 -0.276 0.000 1.073 74 V CA -0.712 61.350 62.300 -0.397 0.000 0.921 74 V CB 1.730 33.384 31.823 -0.281 0.000 1.009 74 V HN 0.526 nan 8.190 nan 0.000 0.426 75 F N 0.822 120.780 119.950 0.012 0.000 2.556 75 F HA 1.023 5.549 4.527 -0.000 0.000 0.314 75 F C 0.189 175.998 175.800 0.014 0.000 1.106 75 F CA -1.054 56.954 58.000 0.014 0.000 0.911 75 F CB 1.948 40.959 39.000 0.020 0.000 1.190 75 F HN 0.736 nan 8.300 nan 0.000 0.448 76 G N 1.296 110.193 108.800 0.162 0.000 2.677 76 G HA2 0.324 4.284 3.960 -0.000 0.000 0.291 76 G HA3 0.324 4.284 3.960 -0.000 0.000 0.291 76 G C -0.349 174.604 174.900 0.089 0.000 1.435 76 G CA -0.709 44.456 45.100 0.108 0.000 0.826 76 G HN 0.568 nan 8.290 nan 0.000 0.491 77 E N -0.225 120.018 120.200 0.071 0.000 2.049 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 77 E C 0.161 176.784 176.600 0.038 0.000 1.007 77 E CA 1.362 57.793 56.400 0.052 0.000 0.809 77 E CB 0.110 29.834 29.700 0.040 0.000 0.749 77 E HN 0.374 nan 8.360 nan 0.000 0.450 78 N N -0.283 118.434 118.700 0.029 0.000 2.727 78 N HA 0.089 4.829 4.740 -0.000 0.000 0.252 78 N C -0.010 175.507 175.510 0.013 0.000 1.283 78 N CA -0.073 52.988 53.050 0.020 0.000 0.782 78 N CB 1.243 39.739 38.487 0.014 0.000 1.199 78 N HN -0.041 nan 8.380 nan 0.000 0.520 79 L N 0.992 122.223 121.223 0.013 0.000 2.084 79 L HA 0.406 4.746 4.340 -0.000 0.000 0.202 79 L C -0.160 176.708 176.870 -0.002 0.000 1.074 79 L CA 1.546 56.386 54.840 0.001 0.000 0.757 79 L CB 0.406 42.464 42.059 -0.002 0.000 0.918 79 L HN 0.128 nan 8.230 nan 0.000 0.444 80 V N 0.104 120.019 119.914 0.002 0.000 2.789 80 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 80 V C -2.274 173.821 176.094 0.002 0.000 1.073 80 V CA -1.534 60.765 62.300 -0.001 0.000 0.921 80 V CB 1.165 32.984 31.823 -0.006 0.000 1.009 80 V HN 0.114 nan 8.190 nan 0.000 0.426 81 P HA 0.048 nan 4.420 nan 0.000 0.256 81 P C 0.847 178.149 177.300 0.004 0.000 1.173 81 P CA 0.268 63.370 63.100 0.003 0.000 0.768 81 P CB 0.410 32.110 31.700 0.001 0.000 0.758 82 E N 2.689 122.894 120.200 0.007 0.000 2.360 82 E HA -0.357 3.993 4.350 -0.000 0.000 0.251 82 E C 1.387 177.993 176.600 0.010 0.000 1.042 82 E CA 1.985 58.391 56.400 0.010 0.000 1.063 82 E CB -1.044 28.663 29.700 0.010 0.000 0.970 82 E HN 0.628 nan 8.360 nan 0.000 0.513 83 D N 0.352 120.758 120.400 0.009 0.000 2.144 83 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 83 D C 2.145 178.448 176.300 0.005 0.000 0.978 83 D CA 0.881 54.887 54.000 0.009 0.000 0.833 83 D CB -0.075 40.731 40.800 0.009 0.000 0.961 83 D HN 0.072 nan 8.370 nan 0.000 0.470 84 R N 0.109 120.610 120.500 0.000 0.000 2.105 84 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 84 R C 2.603 178.894 176.300 -0.016 0.000 1.135 84 R CA 0.812 56.909 56.100 -0.006 0.000 0.967 84 R CB -0.348 29.948 30.300 -0.005 0.000 0.861 84 R HN 0.244 nan 8.270 nan 0.000 0.442 85 L N 1.220 122.433 121.223 -0.016 0.000 1.990 85 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 85 L C 2.366 179.195 176.870 -0.068 0.000 1.072 85 L CA 1.896 56.715 54.840 -0.035 0.000 0.755 85 L CB -0.312 41.736 42.059 -0.019 0.000 0.889 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 Q N -0.678 119.102 119.800 -0.033 0.000 2.291 86 Q HA -0.259 4.081 4.340 -0.000 0.000 0.205 86 Q C 2.074 178.045 176.000 -0.048 0.000 0.970 86 Q CA 1.498 57.282 55.803 -0.032 0.000 0.876 86 Q CB -0.388 28.402 28.738 0.086 0.000 0.935 86 Q HN 0.547 nan 8.270 nan 0.000 0.455 87 K N 1.205 121.589 120.400 -0.027 0.000 2.007 87 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 87 K C 1.999 178.580 176.600 -0.032 0.000 1.047 87 K CA 1.351 57.629 56.287 -0.015 0.000 0.937 87 K CB 0.169 32.666 32.500 -0.005 0.000 0.718 87 K HN 0.199 nan 8.250 nan 0.000 0.438 88 E N 0.492 120.667 120.200 -0.042 0.000 2.110 88 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 88 E C 2.012 178.584 176.600 -0.046 0.000 0.988 88 E CA 1.165 57.545 56.400 -0.033 0.000 0.804 88 E CB -0.216 29.468 29.700 -0.027 0.000 0.745 88 E HN 0.316 nan 8.360 nan 0.000 0.458 89 M N 1.442 120.956 119.600 -0.144 0.000 2.080 89 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 89 M C 1.849 178.071 176.300 -0.130 0.000 1.068 89 M CA 1.645 56.792 55.300 -0.255 0.000 1.109 89 M CB -0.004 32.153 32.600 -0.739 0.000 1.342 89 M HN -0.008 nan 8.290 nan 0.000 0.405 90 E N -0.856 119.283 120.200 -0.103 0.000 2.110 90 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 90 E C 2.153 178.789 176.600 0.060 0.000 0.988 90 E CA 1.234 57.660 56.400 0.045 0.000 0.804 90 E CB -0.391 29.348 29.700 0.066 0.000 0.745 90 E HN 0.515 nan 8.360 nan 0.000 0.458 91 R N 1.020 121.539 120.500 0.032 0.000 2.081 91 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 91 R C 2.071 178.388 176.300 0.028 0.000 1.131 91 R CA 1.099 57.215 56.100 0.026 0.000 0.960 91 R CB -0.098 30.209 30.300 0.011 0.000 0.856 91 R HN 0.188 nan 8.270 nan 0.000 0.436 92 L N -0.220 121.043 121.223 0.066 0.000 2.558 92 L HA 0.076 4.416 4.340 -0.000 0.000 0.225 92 L C -0.175 176.628 176.870 -0.112 0.000 1.128 92 L CA 0.142 54.992 54.840 0.016 0.000 0.868 92 L CB 0.303 42.426 42.059 0.108 0.000 1.006 92 L HN 0.123 nan 8.230 nan 0.000 0.454 93 Y N -0.622 119.670 120.300 -0.013 0.000 2.333 93 Y HA 0.377 4.927 4.550 -0.000 0.000 0.324 93 Y C -1.967 173.948 175.900 0.025 0.000 1.033 93 Y CA -2.699 55.406 58.100 0.008 0.000 1.224 93 Y CB 0.641 39.108 38.460 0.011 0.000 1.120 93 Y HN -0.106 nan 8.280 nan 0.000 0.457 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.142 63.100 0.070 0.000 0.800 94 P CB 0.000 31.718 31.700 0.029 0.000 0.726