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 2a66_1_A DATA FIRST_RESID 84 DATA SEQUENCE ELCPVCGDKV SGYHYGLLTC ESCKGFFKRT VQNNKRYTCI ENQNCQIDKT DATA SEQUENCE QRKRCPYCRF QKCLSVGMKL EAVRADRMRG GRNKFGPMYK RDRAL 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 84 E HA 0.000 nan 4.350 nan 0.000 0.291 84 E C 0.000 176.570 176.600 -0.050 0.000 1.382 84 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 84 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 85 L N 0.989 122.185 121.223 -0.044 0.000 2.325 85 L HA 0.494 4.835 4.340 0.003 0.000 0.278 85 L C 0.024 176.869 176.870 -0.041 0.000 1.023 85 L CA -0.634 54.183 54.840 -0.037 0.000 0.811 85 L CB 1.463 43.504 42.059 -0.030 0.000 1.249 85 L HN 0.704 nan 8.230 nan 0.000 0.431 86 C N 6.142 125.421 119.300 -0.034 0.000 2.633 86 C HA 0.140 4.602 4.460 0.003 0.000 0.415 86 C C -0.533 174.438 174.990 -0.031 0.000 1.393 86 C CA -0.944 58.056 59.018 -0.030 0.000 1.700 86 C CB -0.045 27.683 27.740 -0.020 0.000 2.541 86 C HN 0.736 nan 8.230 nan 0.000 0.603 87 P HA -0.076 nan 4.420 nan 0.000 0.228 87 P C 1.246 178.528 177.300 -0.031 0.000 1.151 87 P CA 1.290 64.371 63.100 -0.031 0.000 0.770 87 P CB 0.116 31.797 31.700 -0.031 0.000 0.786 88 V N 0.203 120.099 119.914 -0.030 0.000 2.436 88 V HA -0.076 4.046 4.120 0.003 0.000 0.240 88 V C 2.689 178.759 176.094 -0.041 0.000 1.040 88 V CA 1.994 64.274 62.300 -0.033 0.000 1.052 88 V CB -0.649 31.160 31.823 -0.024 0.000 0.707 88 V HN 0.310 nan 8.190 nan 0.000 0.469 89 C N -1.167 118.109 119.300 -0.041 0.000 3.559 89 C HA 0.692 5.153 4.460 0.003 0.000 0.314 89 C C 1.868 176.836 174.990 -0.038 0.000 1.419 89 C CA 0.082 59.072 59.018 -0.047 0.000 1.775 89 C CB 0.269 27.972 27.740 -0.062 0.000 2.430 89 C HN 0.898 nan 8.230 nan 0.000 0.686 90 G N 1.326 110.107 108.800 -0.032 0.000 2.199 90 G HA2 -0.210 3.752 3.960 0.003 0.000 0.254 90 G HA3 -0.210 3.752 3.960 0.003 0.000 0.254 90 G C -0.238 174.646 174.900 -0.027 0.000 0.982 90 G CA 0.601 45.684 45.100 -0.028 0.000 0.632 90 G HN 0.702 nan 8.290 nan 0.000 0.529 91 D N 0.482 120.866 120.400 -0.027 0.000 2.369 91 D HA 0.341 4.982 4.640 0.003 0.000 0.241 91 D C 0.825 177.112 176.300 -0.022 0.000 1.271 91 D CA -0.228 53.758 54.000 -0.024 0.000 0.942 91 D CB 0.385 41.171 40.800 -0.023 0.000 1.129 91 D HN 0.289 nan 8.370 nan 0.000 0.476 92 K N 0.940 121.328 120.400 -0.019 0.000 2.447 92 K HA 0.104 4.426 4.320 0.003 0.000 0.281 92 K C -0.681 175.908 176.600 -0.018 0.000 1.031 92 K CA -0.444 55.831 56.287 -0.020 0.000 1.019 92 K CB 0.287 32.777 32.500 -0.017 0.000 0.918 92 K HN 0.183 nan 8.250 nan 0.000 0.476 93 V N 3.826 123.721 119.914 -0.032 0.000 2.715 93 V HA -0.053 4.069 4.120 0.003 0.000 0.299 93 V C 1.226 177.305 176.094 -0.025 0.000 1.054 93 V CA 0.593 62.870 62.300 -0.037 0.000 1.077 93 V CB 1.439 33.205 31.823 -0.094 0.000 0.972 93 V HN 1.027 nan 8.190 nan 0.000 0.484 94 S N 1.462 117.178 115.700 0.026 0.000 2.578 94 S HA 0.580 5.051 4.470 0.003 0.000 0.228 94 S C 0.493 175.093 174.600 -0.001 0.000 1.022 94 S CA 0.262 58.493 58.200 0.052 0.000 0.967 94 S CB 0.697 63.972 63.200 0.126 0.000 0.914 94 S HN 1.599 nan 8.310 nan 0.000 0.515 95 G N 0.015 108.715 108.800 -0.166 0.000 2.369 95 G HA2 0.285 4.247 3.960 0.003 0.000 0.293 95 G HA3 0.285 4.247 3.960 0.003 0.000 0.293 95 G C -1.810 172.629 174.900 -0.768 0.000 1.301 95 G CA -1.130 43.716 45.100 -0.423 0.000 0.913 95 G HN 0.154 nan 8.290 nan 0.000 0.540 96 Y N 1.371 121.231 120.300 -0.733 0.000 2.359 96 Y HA 0.537 5.088 4.550 0.002 0.000 0.330 96 Y C 0.715 175.993 175.900 -1.036 0.000 1.143 96 Y CA 0.458 58.072 58.100 -0.810 0.000 1.318 96 Y CB 0.962 38.722 38.460 -1.166 0.000 1.234 96 Y HN 0.361 nan 8.280 nan 0.000 0.522 97 H N 3.989 122.950 119.070 -0.181 0.000 3.108 97 H HA 0.153 4.711 4.556 0.003 0.000 0.329 97 H C -1.005 174.249 175.328 -0.123 0.000 0.978 97 H CA -1.565 54.334 56.048 -0.249 0.000 1.413 97 H CB 0.494 30.211 29.762 -0.074 0.000 1.670 97 H HN 0.798 nan 8.280 nan 0.000 0.512 98 Y N 1.596 121.960 120.300 0.106 0.000 3.125 98 Y HA -0.242 4.309 4.550 0.002 0.000 0.200 98 Y C 1.503 177.324 175.900 -0.132 0.000 1.373 98 Y CA 1.208 59.303 58.100 -0.008 0.000 1.180 98 Y CB -1.700 36.724 38.460 -0.060 0.000 1.381 98 Y HN 1.100 nan 8.280 nan 0.000 0.501 99 G N -1.933 106.910 108.800 0.072 0.000 2.284 99 G HA2 -0.013 3.949 3.960 0.003 0.000 0.216 99 G HA3 -0.013 3.949 3.960 0.003 0.000 0.216 99 G C -0.373 174.692 174.900 0.276 0.000 1.009 99 G CA -0.014 45.097 45.100 0.018 0.000 0.625 99 G HN 1.120 nan 8.290 nan 0.000 0.501 100 L N -2.096 119.269 121.223 0.236 0.000 2.892 100 L HA 0.786 5.127 4.340 0.003 0.000 0.269 100 L C -0.112 176.760 176.870 0.003 0.000 1.058 100 L CA -1.777 53.203 54.840 0.233 0.000 0.923 100 L CB 0.281 42.402 42.059 0.103 0.000 1.518 100 L HN 0.067 nan 8.230 nan 0.000 0.402 101 L N 1.627 122.725 121.223 -0.209 0.000 2.455 101 L HA 0.582 4.924 4.340 0.003 0.000 0.272 101 L C 0.519 177.312 176.870 -0.129 0.000 1.174 101 L CA 0.641 55.262 54.840 -0.365 0.000 0.869 101 L CB 0.602 42.397 42.059 -0.441 0.000 1.130 101 L HN 1.020 nan 8.230 nan 0.000 0.474 102 T N -0.528 114.010 114.554 -0.027 0.000 2.816 102 T HA 0.445 4.797 4.350 0.003 0.000 0.299 102 T C -0.093 174.673 174.700 0.110 0.000 1.230 102 T CA -1.040 61.096 62.100 0.059 0.000 1.007 102 T CB 1.261 70.195 68.868 0.110 0.000 1.289 102 T HN 0.732 nan 8.240 nan 0.000 0.508 103 C N 0.509 119.841 119.300 0.053 0.000 2.563 103 C HA 0.667 5.128 4.460 0.003 0.000 0.358 103 C C 1.997 176.991 174.990 0.005 0.000 1.336 103 C CA -0.099 58.938 59.018 0.031 0.000 2.454 103 C CB 0.211 27.953 27.740 0.003 0.000 2.448 103 C HN 1.107 nan 8.230 nan 0.000 0.670 104 E N 0.947 121.135 120.200 -0.020 0.000 2.106 104 E HA -0.124 4.228 4.350 0.003 0.000 0.192 104 E C 2.329 178.901 176.600 -0.047 0.000 0.984 104 E CA 2.217 58.566 56.400 -0.084 0.000 0.806 104 E CB -0.203 29.476 29.700 -0.035 0.000 0.750 104 E HN 0.944 nan 8.360 nan 0.000 0.458 105 S N -0.867 114.830 115.700 -0.005 0.000 2.368 105 S HA -0.191 4.281 4.470 0.003 0.000 0.225 105 S C 2.347 176.998 174.600 0.085 0.000 1.030 105 S CA 1.205 59.422 58.200 0.028 0.000 0.999 105 S CB -0.930 62.273 63.200 0.005 0.000 0.844 105 S HN 0.416 nan 8.310 nan 0.000 0.459 106 C N 2.214 121.558 119.300 0.074 0.000 2.435 106 C HA 0.102 4.563 4.460 0.003 0.000 0.279 106 C C 2.835 177.965 174.990 0.233 0.000 1.321 106 C CA 0.932 60.046 59.018 0.161 0.000 1.752 106 C CB -1.080 26.717 27.740 0.094 0.000 1.959 106 C HN 0.772 nan 8.230 nan 0.000 0.500 107 K N 1.150 121.618 120.400 0.114 0.000 2.026 107 K HA -0.106 4.215 4.320 0.003 0.000 0.208 107 K C 2.116 178.856 176.600 0.234 0.000 1.048 107 K CA 2.023 58.411 56.287 0.167 0.000 0.929 107 K CB -0.657 31.643 32.500 -0.333 0.000 0.713 107 K HN 0.459 nan 8.250 nan 0.000 0.439 108 G N 0.765 109.646 108.800 0.135 0.000 2.418 108 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 108 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 108 G C 1.363 176.358 174.900 0.159 0.000 1.158 108 G CA 0.692 45.870 45.100 0.130 0.000 0.771 108 G HN 0.423 nan 8.290 nan 0.000 0.545 109 F N 0.626 120.621 119.950 0.075 0.000 2.102 109 F HA 0.021 4.550 4.527 0.002 0.000 0.298 109 F C 2.148 178.021 175.800 0.122 0.000 1.105 109 F CA 1.349 59.397 58.000 0.080 0.000 1.239 109 F CB -0.370 38.679 39.000 0.081 0.000 0.991 109 F HN 0.127 nan 8.300 nan 0.000 0.474 110 F N 1.332 121.266 119.950 -0.028 0.000 2.134 110 F HA -0.134 4.394 4.527 0.002 0.000 0.299 110 F C 2.557 178.167 175.800 -0.317 0.000 1.097 110 F CA 2.181 60.086 58.000 -0.159 0.000 1.264 110 F CB -0.701 38.231 39.000 -0.113 0.000 1.001 110 F HN -0.038 nan 8.300 nan 0.000 0.479 111 K N 0.164 120.456 120.400 -0.179 0.000 2.009 111 K HA -0.224 4.097 4.320 0.003 0.000 0.210 111 K C 2.432 178.892 176.600 -0.233 0.000 1.049 111 K CA 1.551 57.712 56.287 -0.209 0.000 0.929 111 K CB -0.276 32.253 32.500 0.047 0.000 0.714 111 K HN 0.169 nan 8.250 nan 0.000 0.440 112 R N -0.040 120.349 120.500 -0.186 0.000 2.094 112 R HA -0.130 4.211 4.340 0.003 0.000 0.239 112 R C 2.383 178.491 176.300 -0.320 0.000 1.137 112 R CA 2.291 58.276 56.100 -0.192 0.000 0.943 112 R CB -0.650 29.570 30.300 -0.134 0.000 0.850 112 R HN 0.369 nan 8.270 nan 0.000 0.433 113 T N 0.631 114.880 114.554 -0.509 0.000 2.622 113 T HA -0.141 4.210 4.350 0.003 0.000 0.266 113 T C 1.974 176.295 174.700 -0.631 0.000 1.047 113 T CA 1.792 63.479 62.100 -0.688 0.000 1.159 113 T CB -0.340 67.874 68.868 -1.090 0.000 0.863 113 T HN 0.029 nan 8.240 nan 0.000 0.422 114 V N 1.574 121.100 119.914 -0.647 0.000 2.358 114 V HA -0.190 3.932 4.120 0.003 0.000 0.246 114 V C 2.658 178.562 176.094 -0.317 0.000 1.047 114 V CA 1.570 63.571 62.300 -0.498 0.000 1.035 114 V CB -0.797 30.657 31.823 -0.614 0.000 0.658 114 V HN 0.495 nan 8.190 nan 0.000 0.452 115 Q N 0.431 120.068 119.800 -0.271 0.000 2.096 115 Q HA -0.167 4.175 4.340 0.003 0.000 0.204 115 Q C 1.379 177.286 176.000 -0.154 0.000 0.982 115 Q CA 1.501 57.205 55.803 -0.165 0.000 0.850 115 Q CB -0.174 28.492 28.738 -0.119 0.000 0.901 115 Q HN 0.681 nan 8.270 nan 0.000 0.422 116 N N 0.296 118.881 118.700 -0.193 0.000 2.214 116 N HA 0.021 4.762 4.740 0.003 0.000 0.214 116 N C -0.541 174.846 175.510 -0.205 0.000 1.132 116 N CA 0.008 52.955 53.050 -0.170 0.000 0.856 116 N CB 0.217 38.612 38.487 -0.154 0.000 1.020 116 N HN 0.312 nan 8.380 nan 0.000 0.509 117 N N 1.488 120.043 118.700 -0.243 0.000 2.727 117 N HA -0.164 4.577 4.740 0.003 0.000 0.249 117 N C -0.896 174.418 175.510 -0.327 0.000 1.048 117 N CA 0.292 53.191 53.050 -0.251 0.000 0.714 117 N CB -0.270 38.118 38.487 -0.164 0.000 0.959 117 N HN 0.057 nan 8.380 nan 0.000 0.544 118 K N 1.239 121.360 120.400 -0.465 0.000 2.448 118 K HA 0.094 4.416 4.320 0.003 0.000 0.278 118 K C 0.374 176.496 176.600 -0.797 0.000 1.009 118 K CA 0.430 56.341 56.287 -0.627 0.000 0.995 118 K CB 0.516 32.554 32.500 -0.770 0.000 0.917 118 K HN 0.215 nan 8.250 nan 0.000 0.481 119 R N 3.511 123.618 120.500 -0.654 0.000 2.388 119 R HA 0.291 4.633 4.340 0.003 0.000 0.314 119 R C -0.445 175.632 176.300 -0.372 0.000 0.959 119 R CA -0.588 55.245 56.100 -0.445 0.000 0.851 119 R CB 0.550 30.735 30.300 -0.190 0.000 1.168 119 R HN 0.523 nan 8.270 nan 0.000 0.472 120 Y N 0.285 120.649 120.300 0.106 0.000 2.519 120 Y HA 0.512 5.064 4.550 0.002 0.000 0.324 120 Y C 1.093 177.145 175.900 0.253 0.000 1.214 120 Y CA -0.776 57.438 58.100 0.189 0.000 1.260 120 Y CB 1.849 40.466 38.460 0.262 0.000 1.311 120 Y HN 0.436 nan 8.280 nan 0.000 0.505 121 T N -1.718 113.017 114.554 0.303 0.000 2.928 121 T HA 0.354 4.706 4.350 0.003 0.000 0.296 121 T C -1.079 173.588 174.700 -0.055 0.000 1.000 121 T CA -0.864 61.230 62.100 -0.011 0.000 0.989 121 T CB 0.602 69.456 68.868 -0.022 0.000 1.005 121 T HN 0.888 nan 8.240 nan 0.000 0.442 122 C N 4.634 123.732 119.300 -0.337 0.000 2.514 122 C HA 0.540 5.001 4.460 0.003 0.000 0.392 122 C C 1.744 176.672 174.990 -0.104 0.000 1.294 122 C CA -0.791 58.148 59.018 -0.132 0.000 1.957 122 C CB -1.581 26.083 27.740 -0.126 0.000 2.541 122 C HN 1.005 nan 8.230 nan 0.000 0.569 123 I N 2.853 123.405 120.570 -0.031 0.000 3.226 123 I HA 0.033 4.205 4.170 0.003 0.000 0.277 123 I C 2.002 178.107 176.117 -0.021 0.000 1.243 123 I CA 0.453 61.738 61.300 -0.026 0.000 1.459 123 I CB -0.373 37.623 38.000 -0.007 0.000 1.093 123 I HN 0.756 nan 8.210 nan 0.000 0.453 124 E N 1.501 121.696 120.200 -0.009 0.000 3.523 124 E HA 0.123 4.475 4.350 0.003 0.000 0.526 124 E C 0.336 176.934 176.600 -0.004 0.000 0.298 124 E CA 0.331 56.731 56.400 0.001 0.000 3.069 124 E CB 0.177 29.888 29.700 0.017 0.000 2.322 124 E HN 0.132 nan 8.360 nan 0.000 0.415 125 N N 1.244 119.952 118.700 0.014 0.000 2.467 125 N HA 0.070 4.811 4.740 0.003 0.000 0.278 125 N C -0.682 174.857 175.510 0.048 0.000 1.306 125 N CA 0.074 53.135 53.050 0.017 0.000 0.905 125 N CB 0.721 39.219 38.487 0.019 0.000 1.236 125 N HN 0.290 nan 8.380 nan 0.000 0.509 126 Q N 0.806 120.647 119.800 0.069 0.000 2.435 126 Q HA -0.193 4.148 4.340 0.003 0.000 0.286 126 Q C -0.189 175.923 176.000 0.187 0.000 1.229 126 Q CA 0.759 56.684 55.803 0.203 0.000 0.884 126 Q CB -1.532 27.340 28.738 0.223 0.000 1.245 126 Q HN 0.600 nan 8.270 nan 0.000 0.488 127 N N -1.898 116.873 118.700 0.120 0.000 2.361 127 N HA 0.051 4.793 4.740 0.003 0.000 0.253 127 N C -0.326 175.218 175.510 0.057 0.000 1.413 127 N CA -0.303 52.794 53.050 0.080 0.000 0.821 127 N CB -0.218 38.303 38.487 0.056 0.000 1.380 127 N HN 0.117 nan 8.380 nan 0.000 0.493 128 C N 1.874 121.215 119.300 0.067 0.000 2.634 128 C HA 0.122 4.583 4.460 0.003 0.000 0.417 128 C C 0.868 175.870 174.990 0.020 0.000 1.334 128 C CA -0.072 58.970 59.018 0.040 0.000 1.829 128 C CB 0.031 27.797 27.740 0.045 0.000 2.665 128 C HN 0.336 nan 8.230 nan 0.000 0.614 129 Q N 2.448 122.252 119.800 0.006 0.000 2.304 129 Q HA 0.405 4.747 4.340 0.003 0.000 0.260 129 Q C -0.173 175.816 176.000 -0.018 0.000 0.965 129 Q CA 0.157 55.957 55.803 -0.005 0.000 0.898 129 Q CB 0.830 29.564 28.738 -0.007 0.000 1.196 129 Q HN 0.507 nan 8.270 nan 0.000 0.402 130 I N 3.236 123.790 120.570 -0.028 0.000 2.354 130 I HA 0.284 4.456 4.170 0.003 0.000 0.292 130 I C 0.004 176.094 176.117 -0.045 0.000 0.989 130 I CA -0.604 60.668 61.300 -0.047 0.000 1.188 130 I CB 1.219 39.183 38.000 -0.060 0.000 1.342 130 I HN 0.621 nan 8.210 nan 0.000 0.457 131 D N 3.848 124.217 120.400 -0.051 0.000 2.626 131 D HA 0.254 4.896 4.640 0.003 0.000 0.278 131 D C 0.502 176.770 176.300 -0.052 0.000 1.211 131 D CA -0.817 53.156 54.000 -0.044 0.000 0.903 131 D CB 1.335 42.115 40.800 -0.033 0.000 1.408 131 D HN 0.304 nan 8.370 nan 0.000 0.454 132 K N -1.049 119.325 120.400 -0.043 0.000 2.074 132 K HA -0.178 4.143 4.320 0.003 0.000 0.209 132 K C 1.440 178.013 176.600 -0.045 0.000 1.048 132 K CA 2.242 58.502 56.287 -0.044 0.000 0.926 132 K CB -0.380 32.100 32.500 -0.033 0.000 0.713 132 K HN 0.619 nan 8.250 nan 0.000 0.444 133 T N -2.479 112.051 114.554 -0.039 0.000 3.129 133 T HA 0.080 4.432 4.350 0.003 0.000 0.251 133 T C 1.335 176.010 174.700 -0.042 0.000 1.117 133 T CA 0.241 62.319 62.100 -0.036 0.000 1.034 133 T CB 0.305 69.157 68.868 -0.027 0.000 0.968 133 T HN 0.286 nan 8.240 nan 0.000 0.526 134 Q N 0.228 119.998 119.800 -0.051 0.000 2.211 134 Q HA 0.215 4.557 4.340 0.003 0.000 0.242 134 Q C 2.241 178.191 176.000 -0.083 0.000 0.825 134 Q CA -0.293 55.477 55.803 -0.055 0.000 0.951 134 Q CB 0.385 29.098 28.738 -0.042 0.000 1.130 134 Q HN 0.614 nan 8.270 nan 0.000 0.496 135 R N 1.278 121.714 120.500 -0.106 0.000 2.170 135 R HA -0.166 4.176 4.340 0.003 0.000 0.242 135 R C 1.753 177.920 176.300 -0.221 0.000 1.145 135 R CA 1.663 57.660 56.100 -0.172 0.000 0.984 135 R CB -0.249 29.940 30.300 -0.184 0.000 0.869 135 R HN -0.034 nan 8.270 nan 0.000 0.455 136 K N 0.219 120.525 120.400 -0.156 0.000 2.365 136 K HA 0.047 4.368 4.320 0.003 0.000 0.197 136 K C 1.845 178.381 176.600 -0.107 0.000 1.042 136 K CA 0.150 56.352 56.287 -0.141 0.000 0.987 136 K CB 0.256 32.703 32.500 -0.088 0.000 0.779 136 K HN 0.072 nan 8.250 nan 0.000 0.484 137 R N -0.277 120.170 120.500 -0.087 0.000 2.073 137 R HA -0.035 4.307 4.340 0.003 0.000 0.229 137 R C 0.655 176.927 176.300 -0.048 0.000 1.120 137 R CA 0.666 56.734 56.100 -0.054 0.000 0.967 137 R CB -0.729 29.548 30.300 -0.038 0.000 0.862 137 R HN 0.151 nan 8.270 nan 0.000 0.436 138 C N 2.977 122.237 119.300 -0.066 0.000 2.534 138 C HA 0.397 4.859 4.460 0.003 0.000 0.309 138 C C -1.511 173.429 174.990 -0.084 0.000 1.072 138 C CA -1.970 57.031 59.018 -0.028 0.000 1.441 138 C CB 1.245 29.007 27.740 0.038 0.000 1.906 138 C HN 0.214 nan 8.230 nan 0.000 0.429 139 P HA -0.185 nan 4.420 nan 0.000 0.218 139 P C 1.209 178.459 177.300 -0.084 0.000 1.149 139 P CA 1.424 64.315 63.100 -0.348 0.000 0.817 139 P CB 0.037 31.251 31.700 -0.809 0.000 0.785 140 Y N 0.705 121.013 120.300 0.014 0.000 2.070 140 Y HA -0.251 4.301 4.550 0.003 0.000 0.280 140 Y C 2.552 178.594 175.900 0.236 0.000 1.148 140 Y CA 1.815 60.074 58.100 0.265 0.000 1.125 140 Y CB -1.131 37.458 38.460 0.215 0.000 0.975 140 Y HN -0.057 nan 8.280 nan 0.000 0.492 141 C N 0.662 120.066 119.300 0.173 0.000 2.432 141 C HA -0.073 4.389 4.460 0.003 0.000 0.280 141 C C 2.845 177.834 174.990 -0.002 0.000 1.353 141 C CA 1.155 60.207 59.018 0.056 0.000 1.766 141 C CB -1.312 26.499 27.740 0.118 0.000 1.924 141 C HN 0.582 nan 8.230 nan 0.000 0.509 142 R N -0.288 120.203 120.500 -0.016 0.000 2.066 142 R HA -0.145 4.197 4.340 0.003 0.000 0.232 142 R C 2.122 178.527 176.300 0.174 0.000 1.131 142 R CA 1.672 57.726 56.100 -0.076 0.000 0.955 142 R CB -0.538 29.492 30.300 -0.450 0.000 0.851 142 R HN 0.465 nan 8.270 nan 0.000 0.432 143 F N 1.924 122.009 119.950 0.225 0.000 2.186 143 F HA -0.166 4.363 4.527 0.003 0.000 0.299 143 F C 2.226 178.085 175.800 0.099 0.000 1.090 143 F CA 1.358 59.563 58.000 0.341 0.000 1.307 143 F CB -0.140 39.075 39.000 0.358 0.000 1.019 143 F HN 0.050 nan 8.300 nan 0.000 0.489 144 Q N 0.525 120.253 119.800 -0.120 0.000 2.084 144 Q HA -0.239 4.103 4.340 0.003 0.000 0.202 144 Q C 2.287 178.191 176.000 -0.161 0.000 0.978 144 Q CA 1.712 57.371 55.803 -0.240 0.000 0.844 144 Q CB -0.744 27.852 28.738 -0.238 0.000 0.898 144 Q HN 0.451 nan 8.270 nan 0.000 0.426 145 K N 0.179 120.529 120.400 -0.084 0.000 2.057 145 K HA -0.099 4.222 4.320 0.003 0.000 0.207 145 K C 2.237 178.792 176.600 -0.074 0.000 1.049 145 K CA 1.229 57.479 56.287 -0.061 0.000 0.931 145 K CB -0.075 32.403 32.500 -0.037 0.000 0.714 145 K HN 0.158 nan 8.250 nan 0.000 0.440 146 C N 0.792 120.063 119.300 -0.049 0.000 2.398 146 C HA -0.128 4.334 4.460 0.003 0.000 0.276 146 C C 2.491 177.376 174.990 -0.176 0.000 1.222 146 C CA 0.727 59.703 59.018 -0.069 0.000 1.746 146 C CB -0.842 26.972 27.740 0.123 0.000 2.039 146 C HN 0.495 nan 8.230 nan 0.000 0.470 147 L N 0.223 121.304 121.223 -0.236 0.000 2.056 147 L HA -0.120 4.221 4.340 0.003 0.000 0.207 147 L C 2.777 179.569 176.870 -0.130 0.000 1.078 147 L CA 1.689 56.406 54.840 -0.206 0.000 0.749 147 L CB -0.801 41.078 42.059 -0.300 0.000 0.901 147 L HN 0.382 nan 8.230 nan 0.000 0.433 148 S N 0.238 115.868 115.700 -0.117 0.000 2.359 148 S HA -0.173 4.299 4.470 0.003 0.000 0.224 148 S C 1.937 176.502 174.600 -0.059 0.000 1.035 148 S CA 1.780 59.936 58.200 -0.073 0.000 1.018 148 S CB -0.361 62.803 63.200 -0.060 0.000 0.876 148 S HN 0.333 nan 8.310 nan 0.000 0.448 149 V N -1.504 118.369 119.914 -0.068 0.000 3.141 149 V HA 0.411 4.533 4.120 0.003 0.000 0.265 149 V C 1.596 177.656 176.094 -0.057 0.000 1.126 149 V CA 1.138 63.406 62.300 -0.055 0.000 1.141 149 V CB -0.996 30.794 31.823 -0.055 0.000 0.743 149 V HN 0.839 nan 8.190 nan 0.000 0.492 150 G N -0.925 107.829 108.800 -0.077 0.000 2.175 150 G HA2 -0.192 3.770 3.960 0.003 0.000 0.182 150 G HA3 -0.192 3.770 3.960 0.003 0.000 0.182 150 G C -0.049 174.780 174.900 -0.118 0.000 1.003 150 G CA -0.027 45.031 45.100 -0.070 0.000 0.666 150 G HN 0.442 nan 8.290 nan 0.000 0.506 151 M N 1.155 120.623 119.600 -0.220 0.000 2.252 151 M HA 0.233 4.714 4.480 0.003 0.000 0.348 151 M C 0.478 176.626 176.300 -0.253 0.000 1.334 151 M CA 0.836 55.888 55.300 -0.413 0.000 1.071 151 M CB 0.430 32.457 32.600 -0.955 0.000 1.763 151 M HN 0.075 nan 8.290 nan 0.000 0.452 152 K N 3.853 124.180 120.400 -0.122 0.000 2.234 152 K HA 0.271 4.592 4.320 0.003 0.000 0.277 152 K C 0.572 177.383 176.600 0.351 0.000 1.038 152 K CA -0.387 55.947 56.287 0.078 0.000 0.888 152 K CB 1.269 33.696 32.500 -0.122 0.000 1.091 152 K HN 0.664 nan 8.250 nan 0.000 0.467 153 L N 2.237 123.666 121.223 0.343 0.000 2.131 153 L HA -0.220 4.122 4.340 0.003 0.000 0.210 153 L C 1.302 178.298 176.870 0.209 0.000 1.092 153 L CA 1.417 56.408 54.840 0.253 0.000 0.759 153 L CB -0.260 41.886 42.059 0.146 0.000 0.903 153 L HN 0.627 nan 8.230 nan 0.000 0.435 154 E N 0.390 120.728 120.200 0.231 0.000 2.409 154 E HA -0.109 4.243 4.350 0.003 0.000 0.198 154 E C 2.013 178.812 176.600 0.332 0.000 1.024 154 E CA 0.891 57.446 56.400 0.259 0.000 0.861 154 E CB -0.237 29.648 29.700 0.307 0.000 0.788 154 E HN 0.438 nan 8.360 nan 0.000 0.521 155 A N 0.600 123.631 122.820 0.352 0.000 2.169 155 A HA 0.077 4.399 4.320 0.003 0.000 0.212 155 A C 0.869 178.738 177.584 0.475 0.000 1.153 155 A CA 0.003 52.289 52.037 0.416 0.000 0.756 155 A CB 0.228 19.451 19.000 0.371 0.000 0.813 155 A HN 0.088 nan 8.150 nan 0.000 0.471 156 V N 1.798 121.934 119.914 0.370 0.000 2.432 156 V HA 0.174 4.296 4.120 0.003 0.000 0.271 156 V C 0.216 176.410 176.094 0.167 0.000 1.046 156 V CA -0.442 62.005 62.300 0.245 0.000 0.945 156 V CB 0.688 32.518 31.823 0.011 0.000 0.992 156 V HN 0.439 nan 8.190 nan 0.000 0.471 157 R N 3.748 124.342 120.500 0.158 0.000 2.267 157 R HA 0.430 4.772 4.340 0.003 0.000 0.319 157 R C 1.298 177.636 176.300 0.064 0.000 1.067 157 R CA 0.148 56.314 56.100 0.110 0.000 0.936 157 R CB 0.937 31.303 30.300 0.110 0.000 1.006 157 R HN 0.847 nan 8.270 nan 0.000 0.452 158 A N 3.237 126.087 122.820 0.050 0.000 1.908 158 A HA -0.213 4.108 4.320 0.003 0.000 0.218 158 A C 1.263 178.860 177.584 0.022 0.000 1.181 158 A CA 1.839 53.891 52.037 0.025 0.000 0.627 158 A CB -0.281 18.733 19.000 0.023 0.000 0.818 158 A HN 0.851 nan 8.150 nan 0.000 0.445 159 D N -1.604 118.814 120.400 0.030 0.000 2.319 159 D HA 0.053 4.695 4.640 0.003 0.000 0.230 159 D C 0.557 176.875 176.300 0.029 0.000 1.094 159 D CA -0.122 53.893 54.000 0.025 0.000 0.856 159 D CB -0.710 40.105 40.800 0.025 0.000 0.915 159 D HN 0.441 nan 8.370 nan 0.000 0.517 160 R N -0.963 119.559 120.500 0.036 0.000 3.591 160 R HA -0.228 4.114 4.340 0.003 0.000 0.268 160 R C 0.218 176.545 176.300 0.045 0.000 1.102 160 R CA 0.484 56.609 56.100 0.042 0.000 0.732 160 R CB -1.999 28.318 30.300 0.028 0.000 1.117 160 R HN 0.439 nan 8.270 nan 0.000 0.472 161 M N 1.241 120.870 119.600 0.048 0.000 2.250 161 M HA 0.013 4.495 4.480 0.003 0.000 0.337 161 M C 0.580 176.911 176.300 0.052 0.000 1.161 161 M CA 0.777 56.104 55.300 0.045 0.000 1.088 161 M CB 0.424 33.051 32.600 0.045 0.000 1.639 161 M HN 0.031 nan 8.290 nan 0.000 0.447 162 R N 2.845 123.371 120.500 0.043 0.000 2.573 162 R HA 0.589 4.931 4.340 0.003 0.000 0.272 162 R C 0.585 176.911 176.300 0.044 0.000 1.009 162 R CA 0.378 56.505 56.100 0.044 0.000 1.059 162 R CB 0.401 30.723 30.300 0.036 0.000 1.112 162 R HN 1.015 nan 8.270 nan 0.000 0.517 163 G N 0.518 109.344 108.800 0.045 0.000 2.582 163 G HA2 -0.173 3.789 3.960 0.003 0.000 0.300 163 G HA3 -0.173 3.789 3.960 0.003 0.000 0.300 163 G C 0.550 175.476 174.900 0.045 0.000 1.300 163 G CA 0.743 45.867 45.100 0.041 0.000 0.959 163 G HN 1.108 nan 8.290 nan 0.000 0.548 164 G N -0.865 107.957 108.800 0.037 0.000 2.552 164 G HA2 0.151 4.112 3.960 0.003 0.000 0.265 164 G HA3 0.151 4.112 3.960 0.003 0.000 0.265 164 G C 0.100 175.028 174.900 0.046 0.000 1.234 164 G CA 1.547 46.669 45.100 0.037 0.000 0.944 164 G HN 2.007 nan 8.290 nan 0.000 0.568 165 R N -0.072 120.459 120.500 0.051 0.000 2.536 165 R HA 0.508 4.850 4.340 0.003 0.000 0.269 165 R C 0.168 176.509 176.300 0.069 0.000 1.113 165 R CA 0.005 56.145 56.100 0.067 0.000 0.948 165 R CB 0.824 31.155 30.300 0.052 0.000 1.237 165 R HN 1.131 nan 8.270 nan 0.000 0.441 166 N N 2.014 120.780 118.700 0.110 0.000 2.366 166 N HA 0.086 4.828 4.740 0.003 0.000 0.277 166 N C 0.195 175.713 175.510 0.013 0.000 1.275 166 N CA -0.334 52.778 53.050 0.104 0.000 0.964 166 N CB 0.378 39.001 38.487 0.227 0.000 1.167 166 N HN 0.690 nan 8.380 nan 0.000 0.568 167 K N -1.384 118.953 120.400 -0.105 0.000 2.515 167 K HA -0.016 4.306 4.320 0.003 0.000 0.196 167 K C 0.170 176.477 176.600 -0.488 0.000 1.038 167 K CA 1.029 57.129 56.287 -0.312 0.000 0.967 167 K CB -0.528 31.715 32.500 -0.428 0.000 0.780 167 K HN 0.451 nan 8.250 nan 0.000 0.483 168 F N 1.190 121.022 119.950 -0.197 0.000 2.765 168 F HA 0.283 4.812 4.527 0.002 0.000 0.302 168 F C 2.258 177.706 175.800 -0.587 0.000 1.111 168 F CA -0.092 57.633 58.000 -0.457 0.000 1.359 168 F CB 0.148 38.761 39.000 -0.645 0.000 1.097 168 F HN 0.137 nan 8.300 nan 0.000 0.577 169 G N 1.966 110.694 108.800 -0.119 0.000 2.553 169 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 169 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 169 G C -0.527 174.327 174.900 -0.077 0.000 1.195 169 G CA 0.963 46.054 45.100 -0.016 0.000 0.779 169 G HN 0.219 nan 8.290 nan 0.000 0.577 170 P HA -0.123 nan 4.420 nan 0.000 0.215 170 P C 2.099 179.328 177.300 -0.119 0.000 1.153 170 P CA 1.260 64.305 63.100 -0.092 0.000 0.853 170 P CB -0.172 31.473 31.700 -0.092 0.000 0.788 171 M N -1.638 117.847 119.600 -0.190 0.000 2.073 171 M HA -0.268 4.213 4.480 0.003 0.000 0.258 171 M C 1.759 177.947 176.300 -0.188 0.000 1.070 171 M CA 2.107 57.293 55.300 -0.190 0.000 1.103 171 M CB -0.705 31.761 32.600 -0.223 0.000 1.321 171 M HN -0.099 nan 8.290 nan 0.000 0.405 172 Y N 0.986 121.138 120.300 -0.248 0.000 2.207 172 Y HA -0.196 4.356 4.550 0.003 0.000 0.287 172 Y C 2.964 178.629 175.900 -0.391 0.000 1.156 172 Y CA 2.110 59.850 58.100 -0.599 0.000 1.182 172 Y CB -1.784 36.221 38.460 -0.759 0.000 0.979 172 Y HN 0.415 nan 8.280 nan 0.000 0.521 173 K N 0.817 121.184 120.400 -0.054 0.000 2.097 173 K HA -0.120 4.202 4.320 0.003 0.000 0.206 173 K C 2.349 178.940 176.600 -0.014 0.000 1.049 173 K CA 1.909 58.181 56.287 -0.025 0.000 0.933 173 K CB -1.460 31.029 32.500 -0.017 0.000 0.717 173 K HN 0.456 nan 8.250 nan 0.000 0.442 174 R N 1.487 121.971 120.500 -0.026 0.000 2.062 174 R HA -0.068 4.274 4.340 0.003 0.000 0.229 174 R C 2.116 178.429 176.300 0.022 0.000 1.128 174 R CA 1.687 57.783 56.100 -0.006 0.000 0.960 174 R CB -1.324 28.965 30.300 -0.017 0.000 0.855 174 R HN 0.735 nan 8.270 nan 0.000 0.432 175 D N 0.234 120.652 120.400 0.030 0.000 2.178 175 D HA -0.163 4.478 4.640 0.003 0.000 0.201 175 D C 2.393 178.783 176.300 0.151 0.000 0.980 175 D CA 1.981 56.044 54.000 0.106 0.000 0.842 175 D CB -0.061 40.848 40.800 0.181 0.000 0.948 175 D HN 0.491 nan 8.370 nan 0.000 0.472 176 R N 0.874 121.458 120.500 0.140 0.000 2.066 176 R HA 0.053 4.394 4.340 0.003 0.000 0.232 176 R C 2.532 178.882 176.300 0.083 0.000 1.131 176 R CA 1.860 58.051 56.100 0.151 0.000 0.955 176 R CB -1.485 28.894 30.300 0.131 0.000 0.851 176 R HN 0.319 nan 8.270 nan 0.000 0.432 177 A N 0.849 123.702 122.820 0.055 0.000 1.842 177 A HA 0.317 4.639 4.320 0.003 0.000 0.217 177 A C 2.323 179.928 177.584 0.036 0.000 1.206 177 A CA 2.237 54.296 52.037 0.036 0.000 0.630 177 A CB -1.487 17.527 19.000 0.023 0.000 0.839 177 A HN 1.547 nan 8.150 nan 0.000 0.447 178 L N 0.000 121.244 121.223 0.036 0.000 2.949 178 L HA 0.000 4.342 4.340 0.003 0.000 0.249 178 L CA 0.000 54.859 54.840 0.032 0.000 0.813 178 L CB 0.000 42.079 42.059 0.034 0.000 0.961 178 L HN 0.000 nan 8.230 nan 0.000 0.502