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 3gwl_1_A DATA FIRST_RESID 98 DATA SEQUENCE GSHMLHWGPK YWRSLHLYAI FFSDAPSWKE KYEAIQWILN FIESLPCTRC DATA SEQUENCE QHHAFSYLTK NPLTLNNSED FQYWTFAFHN NVNNRLNKKI ISWSEYKNIY DATA SEQUENCE EQSILK 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 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 98 G C 0.000 174.947 174.900 0.078 0.000 0.946 98 G CA 0.000 45.119 45.100 0.032 0.000 0.502 99 S N 0.291 116.030 115.700 0.064 0.000 2.419 99 S HA -0.162 4.309 4.470 0.002 0.000 0.235 99 S C 1.316 176.073 174.600 0.262 0.000 1.019 99 S CA 1.786 60.029 58.200 0.073 0.000 0.982 99 S CB -0.357 62.845 63.200 0.004 0.000 0.789 99 S HN 2.157 nan 8.310 nan 0.000 0.490 100 H N 0.392 119.551 119.070 0.149 0.000 2.692 100 H HA -0.114 4.443 4.556 0.002 0.000 0.316 100 H C 0.567 176.076 175.328 0.302 0.000 1.176 100 H CA 0.642 56.828 56.048 0.230 0.000 1.142 100 H CB -1.895 28.058 29.762 0.318 0.000 1.475 100 H HN 0.345 nan 8.280 nan 0.000 0.423 101 M N 0.188 119.962 119.600 0.290 0.000 2.460 101 M HA -0.051 4.430 4.480 0.002 0.000 0.263 101 M C 2.401 178.795 176.300 0.155 0.000 1.071 101 M CA 0.721 56.135 55.300 0.190 0.000 1.096 101 M CB -0.466 32.191 32.600 0.096 0.000 1.408 101 M HN 0.466 nan 8.290 nan 0.000 0.463 102 L N -1.237 120.095 121.223 0.182 0.000 2.275 102 L HA -0.220 4.121 4.340 0.002 0.000 0.215 102 L C 2.386 179.286 176.870 0.051 0.000 1.119 102 L CA 1.052 55.975 54.840 0.138 0.000 0.790 102 L CB -0.698 41.467 42.059 0.176 0.000 0.919 102 L HN 0.364 nan 8.230 nan 0.000 0.443 103 H N -1.566 117.364 119.070 -0.234 0.000 2.379 103 H HA -0.053 4.505 4.556 0.002 0.000 0.308 103 H C 1.871 176.982 175.328 -0.362 0.000 1.047 103 H CA 0.943 56.711 56.048 -0.466 0.000 1.371 103 H CB -0.161 28.953 29.762 -1.080 0.000 1.449 103 H HN 0.125 nan 8.280 nan 0.000 0.564 104 W N 0.832 121.969 121.300 -0.272 0.000 2.476 104 W HA 0.154 4.815 4.660 0.002 0.000 0.281 104 W C 2.646 179.191 176.519 0.043 0.000 1.230 104 W CA 0.908 58.175 57.345 -0.130 0.000 1.287 104 W CB -0.414 29.068 29.460 0.036 0.000 1.108 104 W HN 0.355 nan 8.180 nan 0.000 0.567 105 G N 1.497 110.422 108.800 0.208 0.000 2.553 105 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 105 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 105 G C -0.763 174.289 174.900 0.253 0.000 1.195 105 G CA 1.420 46.618 45.100 0.163 0.000 0.779 105 G HN 0.133 nan 8.290 nan 0.000 0.577 106 P HA -0.048 nan 4.420 nan 0.000 0.216 106 P C 1.772 179.223 177.300 0.251 0.000 1.150 106 P CA 1.428 64.715 63.100 0.310 0.000 0.837 106 P CB -0.022 31.771 31.700 0.155 0.000 0.786 107 K N -1.574 118.893 120.400 0.112 0.000 2.057 107 K HA -0.168 4.153 4.320 0.002 0.000 0.207 107 K C 2.156 178.782 176.600 0.045 0.000 1.049 107 K CA 1.540 57.848 56.287 0.035 0.000 0.931 107 K CB -0.671 31.785 32.500 -0.075 0.000 0.714 107 K HN 0.231 nan 8.250 nan 0.000 0.440 108 Y N -0.593 119.764 120.300 0.095 0.000 2.220 108 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 108 Y C 2.112 178.111 175.900 0.166 0.000 1.129 108 Y CA 1.034 59.200 58.100 0.112 0.000 1.161 108 Y CB -0.394 37.964 38.460 -0.172 0.000 0.997 108 Y HN 0.147 nan 8.280 nan 0.000 0.522 109 W N 0.086 121.563 121.300 0.295 0.000 2.358 109 W HA -0.171 4.490 4.660 0.002 0.000 0.303 109 W C 2.717 179.353 176.519 0.196 0.000 1.208 109 W CA 1.276 58.695 57.345 0.123 0.000 1.274 109 W CB -0.295 29.244 29.460 0.132 0.000 1.138 109 W HN -0.127 nan 8.180 nan 0.000 0.515 110 R N 0.258 121.069 120.500 0.518 0.000 2.081 110 R HA -0.153 4.188 4.340 0.002 0.000 0.235 110 R C 2.123 178.612 176.300 0.314 0.000 1.131 110 R CA 1.957 58.343 56.100 0.477 0.000 0.960 110 R CB -0.548 29.960 30.300 0.348 0.000 0.856 110 R HN -0.026 nan 8.270 nan 0.000 0.436 111 S N 0.926 116.769 115.700 0.238 0.000 2.382 111 S HA -0.136 4.335 4.470 0.002 0.000 0.228 111 S C 1.674 176.383 174.600 0.181 0.000 1.027 111 S CA 1.138 59.475 58.200 0.228 0.000 0.991 111 S CB -0.253 63.115 63.200 0.280 0.000 0.823 111 S HN 0.300 nan 8.310 nan 0.000 0.469 112 L N 1.783 123.016 121.223 0.016 0.000 2.005 112 L HA -0.081 4.260 4.340 0.002 0.000 0.207 112 L C 2.153 178.914 176.870 -0.182 0.000 1.072 112 L CA 1.950 56.646 54.840 -0.239 0.000 0.744 112 L CB -0.782 40.975 42.059 -0.504 0.000 0.895 112 L HN 0.295 nan 8.230 nan 0.000 0.433 113 H N -0.387 118.716 119.070 0.057 0.000 2.387 113 H HA -0.064 4.493 4.556 0.002 0.000 0.299 113 H C 2.331 177.577 175.328 -0.136 0.000 1.090 113 H CA 1.866 57.853 56.048 -0.101 0.000 1.332 113 H CB -0.284 29.291 29.762 -0.313 0.000 1.386 113 H HN 0.366 nan 8.280 nan 0.000 0.516 114 L N -0.360 120.926 121.223 0.104 0.000 2.217 114 L HA -0.156 4.185 4.340 0.002 0.000 0.211 114 L C 2.401 179.342 176.870 0.119 0.000 1.107 114 L CA 0.561 55.510 54.840 0.182 0.000 0.783 114 L CB -0.345 41.838 42.059 0.207 0.000 0.919 114 L HN 0.158 nan 8.230 nan 0.000 0.442 115 Y N 0.586 120.749 120.300 -0.229 0.000 2.220 115 Y HA -0.201 4.350 4.550 0.002 0.000 0.291 115 Y C 2.457 178.126 175.900 -0.384 0.000 1.129 115 Y CA 1.269 59.095 58.100 -0.457 0.000 1.161 115 Y CB -0.077 37.714 38.460 -1.114 0.000 0.997 115 Y HN 0.092 nan 8.280 nan 0.000 0.522 116 A N 0.108 122.627 122.820 -0.502 0.000 1.929 116 A HA -0.102 4.219 4.320 0.002 0.000 0.216 116 A C 2.248 179.738 177.584 -0.156 0.000 1.176 116 A CA 1.617 53.199 52.037 -0.758 0.000 0.628 116 A CB -0.992 17.451 19.000 -0.927 0.000 0.816 116 A HN 0.551 nan 8.150 nan 0.000 0.444 117 I N -1.782 118.768 120.570 -0.034 0.000 2.226 117 I HA -0.222 3.949 4.170 0.002 0.000 0.245 117 I C 1.712 177.805 176.117 -0.040 0.000 1.100 117 I CA 1.292 62.604 61.300 0.020 0.000 1.374 117 I CB -0.252 37.781 38.000 0.056 0.000 1.057 117 I HN 0.289 nan 8.210 nan 0.000 0.413 118 F N -0.322 119.572 119.950 -0.094 0.000 2.811 118 F HA 0.054 4.583 4.527 0.002 0.000 0.301 118 F C 0.941 176.684 175.800 -0.095 0.000 1.151 118 F CA -0.202 57.741 58.000 -0.096 0.000 1.412 118 F CB -0.510 38.417 39.000 -0.123 0.000 1.113 118 F HN -0.125 nan 8.300 nan 0.000 0.579 119 F N 0.689 120.562 119.950 -0.127 0.000 2.553 119 F HA 0.160 4.688 4.527 0.002 0.000 0.356 119 F C 1.021 176.790 175.800 -0.052 0.000 1.142 119 F CA -0.655 57.276 58.000 -0.115 0.000 1.322 119 F CB 0.422 39.448 39.000 0.043 0.000 1.126 119 F HN -0.209 nan 8.300 nan 0.000 0.599 120 S N 3.000 118.324 115.700 -0.628 0.000 2.572 120 S HA 0.018 4.489 4.470 0.002 0.000 0.279 120 S C 0.806 175.192 174.600 -0.355 0.000 1.341 120 S CA -0.475 57.450 58.200 -0.459 0.000 1.043 120 S CB 0.443 63.353 63.200 -0.483 0.000 0.887 120 S HN 0.734 nan 8.310 nan 0.000 0.516 121 D N 2.223 122.512 120.400 -0.184 0.000 2.347 121 D HA 0.199 4.840 4.640 0.002 0.000 0.213 121 D C 0.394 176.623 176.300 -0.119 0.000 0.985 121 D CA 0.722 54.663 54.000 -0.097 0.000 0.879 121 D CB 0.258 41.023 40.800 -0.059 0.000 0.919 121 D HN 0.564 nan 8.370 nan 0.000 0.526 122 A N 1.553 124.264 122.820 -0.182 0.000 3.410 122 A HA 0.310 4.631 4.320 0.002 0.000 0.276 122 A C -2.508 174.928 177.584 -0.246 0.000 0.995 122 A CA -0.924 51.010 52.037 -0.173 0.000 0.934 122 A CB 0.495 19.421 19.000 -0.123 0.000 1.191 122 A HN -0.121 nan 8.150 nan 0.000 0.511 123 P HA 0.182 nan 4.420 nan 0.000 0.269 123 P C 0.359 177.468 177.300 -0.318 0.000 1.209 123 P CA 0.488 63.331 63.100 -0.428 0.000 0.776 123 P CB 1.206 32.517 31.700 -0.649 0.000 0.876 124 S N 1.345 116.910 115.700 -0.225 0.000 2.669 124 S HA 0.178 4.649 4.470 0.002 0.000 0.270 124 S C 0.831 175.350 174.600 -0.135 0.000 1.225 124 S CA -0.654 57.448 58.200 -0.163 0.000 0.991 124 S CB 0.292 63.470 63.200 -0.036 0.000 0.987 124 S HN 0.527 nan 8.310 nan 0.000 0.552 125 W N 0.672 121.996 121.300 0.040 0.000 2.392 125 W HA 0.034 4.694 4.660 0.001 0.000 0.279 125 W C 2.562 179.146 176.519 0.109 0.000 1.225 125 W CA 0.904 58.291 57.345 0.070 0.000 1.233 125 W CB -0.067 29.422 29.460 0.047 0.000 1.122 125 W HN 0.788 nan 8.180 nan 0.000 0.561 126 K N 1.128 121.691 120.400 0.273 0.000 2.057 126 K HA -0.202 4.119 4.320 0.002 0.000 0.206 126 K C 1.585 178.336 176.600 0.251 0.000 1.050 126 K CA 1.784 58.202 56.287 0.219 0.000 0.935 126 K CB -0.196 32.383 32.500 0.132 0.000 0.715 126 K HN 0.162 nan 8.250 nan 0.000 0.439 127 E N 0.461 120.767 120.200 0.176 0.000 2.150 127 E HA -0.158 4.193 4.350 0.002 0.000 0.193 127 E C 1.956 178.766 176.600 0.349 0.000 0.985 127 E CA 1.033 57.556 56.400 0.204 0.000 0.814 127 E CB 0.089 29.799 29.700 0.018 0.000 0.752 127 E HN 0.305 nan 8.360 nan 0.000 0.466 128 K N 0.259 120.838 120.400 0.299 0.000 2.057 128 K HA -0.171 4.150 4.320 0.002 0.000 0.206 128 K C 2.069 178.804 176.600 0.225 0.000 1.050 128 K CA 1.153 57.604 56.287 0.274 0.000 0.935 128 K CB -0.235 32.383 32.500 0.197 0.000 0.715 128 K HN 0.141 nan 8.250 nan 0.000 0.439 129 Y N 2.503 122.914 120.300 0.185 0.000 2.181 129 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 129 Y C 1.853 177.843 175.900 0.151 0.000 1.146 129 Y CA 1.640 59.829 58.100 0.149 0.000 1.164 129 Y CB 0.111 38.660 38.460 0.148 0.000 0.982 129 Y HN 0.097 nan 8.280 nan 0.000 0.515 130 E N -0.162 120.254 120.200 0.359 0.000 2.150 130 E HA -0.177 4.174 4.350 0.002 0.000 0.193 130 E C 2.334 179.117 176.600 0.306 0.000 0.985 130 E CA 0.749 57.343 56.400 0.323 0.000 0.814 130 E CB -0.284 29.626 29.700 0.349 0.000 0.752 130 E HN 0.578 nan 8.360 nan 0.000 0.466 131 A N 1.571 124.564 122.820 0.288 0.000 1.902 131 A HA -0.173 4.149 4.320 0.002 0.000 0.217 131 A C 2.201 179.843 177.584 0.097 0.000 1.181 131 A CA 1.050 53.249 52.037 0.270 0.000 0.623 131 A CB -0.563 18.382 19.000 -0.090 0.000 0.818 131 A HN 0.126 nan 8.150 nan 0.000 0.443 132 I N -0.526 120.002 120.570 -0.070 0.000 2.179 132 I HA -0.316 3.856 4.170 0.002 0.000 0.242 132 I C 2.797 178.868 176.117 -0.075 0.000 1.088 132 I CA 1.547 62.761 61.300 -0.143 0.000 1.357 132 I CB -0.548 37.311 38.000 -0.235 0.000 1.051 132 I HN 0.464 nan 8.210 nan 0.000 0.409 133 Q N -0.480 119.267 119.800 -0.089 0.000 2.124 133 Q HA -0.273 4.068 4.340 0.002 0.000 0.202 133 Q C 2.051 178.083 176.000 0.052 0.000 0.977 133 Q CA 2.020 57.804 55.803 -0.032 0.000 0.850 133 Q CB -0.293 28.445 28.738 0.001 0.000 0.901 133 Q HN 0.602 nan 8.270 nan 0.000 0.429 134 W N 1.219 122.484 121.300 -0.059 0.000 2.358 134 W HA -0.188 4.473 4.660 0.002 0.000 0.303 134 W C 1.729 178.183 176.519 -0.108 0.000 1.208 134 W CA 0.928 58.194 57.345 -0.131 0.000 1.274 134 W CB 0.035 29.283 29.460 -0.353 0.000 1.138 134 W HN 0.026 nan 8.180 nan 0.000 0.515 135 I N 0.515 121.218 120.570 0.223 0.000 2.226 135 I HA -0.287 3.884 4.170 0.002 0.000 0.245 135 I C 2.284 178.445 176.117 0.073 0.000 1.100 135 I CA 1.511 62.920 61.300 0.181 0.000 1.374 135 I CB -1.567 36.504 38.000 0.117 0.000 1.057 135 I HN 0.120 nan 8.210 nan 0.000 0.413 136 L N 0.442 121.688 121.223 0.039 0.000 2.083 136 L HA -0.217 4.124 4.340 0.002 0.000 0.209 136 L C 2.219 179.072 176.870 -0.029 0.000 1.083 136 L CA 1.181 56.066 54.840 0.074 0.000 0.752 136 L CB -0.655 41.450 42.059 0.076 0.000 0.899 136 L HN 0.301 nan 8.230 nan 0.000 0.433 137 N N -0.255 118.366 118.700 -0.132 0.000 2.270 137 N HA -0.176 4.565 4.740 0.002 0.000 0.181 137 N C 1.713 177.027 175.510 -0.326 0.000 1.016 137 N CA 1.054 53.972 53.050 -0.220 0.000 0.870 137 N CB -0.244 38.084 38.487 -0.264 0.000 0.979 137 N HN 0.242 nan 8.380 nan 0.000 0.431 138 F N 1.992 121.582 119.950 -0.600 0.000 2.146 138 F HA 0.000 4.529 4.527 0.002 0.000 0.298 138 F C 2.057 177.648 175.800 -0.349 0.000 1.096 138 F CA 1.006 58.644 58.000 -0.603 0.000 1.275 138 F CB -0.293 38.258 39.000 -0.748 0.000 1.008 138 F HN -0.120 nan 8.300 nan 0.000 0.480 139 I N 0.124 120.474 120.570 -0.366 0.000 2.226 139 I HA -0.232 3.939 4.170 0.002 0.000 0.245 139 I C 2.480 178.250 176.117 -0.579 0.000 1.100 139 I CA 1.377 62.348 61.300 -0.548 0.000 1.374 139 I CB -0.648 37.002 38.000 -0.582 0.000 1.057 139 I HN 0.172 nan 8.210 nan 0.000 0.413 140 E N 1.054 121.016 120.200 -0.396 0.000 2.153 140 E HA -0.204 4.147 4.350 0.002 0.000 0.194 140 E C 2.266 178.681 176.600 -0.308 0.000 0.988 140 E CA 1.736 57.972 56.400 -0.274 0.000 0.811 140 E CB -0.010 29.612 29.700 -0.130 0.000 0.746 140 E HN 0.521 nan 8.360 nan 0.000 0.466 141 S N -0.181 115.302 115.700 -0.361 0.000 2.522 141 S HA 0.001 4.472 4.470 0.002 0.000 0.227 141 S C 1.238 175.564 174.600 -0.457 0.000 0.986 141 S CA -0.147 57.866 58.200 -0.312 0.000 0.929 141 S CB -0.397 62.681 63.200 -0.203 0.000 0.769 141 S HN 0.113 nan 8.310 nan 0.000 0.529 142 L N 3.074 123.889 121.223 -0.680 0.000 2.540 142 L HA 0.147 4.488 4.340 0.002 0.000 0.276 142 L C -1.378 175.119 176.870 -0.623 0.000 1.212 142 L CA -1.139 53.173 54.840 -0.880 0.000 0.893 142 L CB 0.107 41.701 42.059 -0.776 0.000 1.138 142 L HN 0.153 nan 8.230 nan 0.000 0.491 143 P HA 0.045 nan 4.420 nan 0.000 0.259 143 P C -0.825 176.283 177.300 -0.319 0.000 1.480 143 P CA -0.057 62.776 63.100 -0.445 0.000 0.842 143 P CB -0.304 31.095 31.700 -0.503 0.000 1.513 144 C N -3.758 115.351 119.300 -0.318 0.000 2.752 144 C HA 0.356 4.818 4.460 0.002 0.000 0.360 144 C C 1.815 176.651 174.990 -0.256 0.000 1.081 144 C CA -0.524 58.355 59.018 -0.233 0.000 1.272 144 C CB 0.427 28.061 27.740 -0.177 0.000 1.754 144 C HN -0.037 nan 8.230 nan 0.000 0.483 145 T N 1.734 116.138 114.554 -0.249 0.000 2.635 145 T HA -0.259 4.092 4.350 0.002 0.000 0.267 145 T C 2.101 176.525 174.700 -0.459 0.000 1.040 145 T CA 2.520 64.402 62.100 -0.363 0.000 1.156 145 T CB -0.277 68.400 68.868 -0.317 0.000 0.863 145 T HN 0.922 nan 8.240 nan 0.000 0.430 146 R N 0.724 121.063 120.500 -0.270 0.000 2.105 146 R HA -0.110 4.231 4.340 0.002 0.000 0.239 146 R C 2.359 178.654 176.300 -0.008 0.000 1.135 146 R CA 1.979 57.992 56.100 -0.146 0.000 0.967 146 R CB -1.257 29.050 30.300 0.012 0.000 0.861 146 R HN 0.408 nan 8.270 nan 0.000 0.442 147 C N 1.172 120.441 119.300 -0.050 0.000 2.440 147 C HA -0.011 4.450 4.460 0.002 0.000 0.278 147 C C 2.670 177.607 174.990 -0.088 0.000 1.295 147 C CA 0.663 59.661 59.018 -0.034 0.000 1.738 147 C CB -0.835 26.793 27.740 -0.187 0.000 1.987 147 C HN 0.595 nan 8.230 nan 0.000 0.492 148 Q N -0.048 119.619 119.800 -0.222 0.000 2.079 148 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 148 Q C 1.876 177.829 176.000 -0.079 0.000 0.974 148 Q CA 1.508 57.129 55.803 -0.304 0.000 0.840 148 Q CB -0.329 28.207 28.738 -0.336 0.000 0.898 148 Q HN 0.804 nan 8.270 nan 0.000 0.430 149 H N -0.697 118.345 119.070 -0.046 0.000 2.353 149 H HA -0.090 4.467 4.556 0.002 0.000 0.300 149 H C 2.084 177.437 175.328 0.042 0.000 1.090 149 H CA 0.717 56.783 56.048 0.031 0.000 1.327 149 H CB 0.179 29.887 29.762 -0.088 0.000 1.383 149 H HN 0.317 nan 8.280 nan 0.000 0.508 150 H N 0.265 119.473 119.070 0.230 0.000 2.326 150 H HA -0.038 4.519 4.556 0.002 0.000 0.301 150 H C 2.514 178.016 175.328 0.289 0.000 1.081 150 H CA 1.162 57.345 56.048 0.226 0.000 1.334 150 H CB -0.359 29.506 29.762 0.172 0.000 1.385 150 H HN 0.416 nan 8.280 nan 0.000 0.504 151 A N 0.855 123.896 122.820 0.368 0.000 1.883 151 A HA -0.162 4.160 4.320 0.002 0.000 0.217 151 A C 2.461 180.196 177.584 0.251 0.000 1.186 151 A CA 1.237 53.466 52.037 0.321 0.000 0.624 151 A CB -1.252 17.864 19.000 0.193 0.000 0.822 151 A HN 0.322 nan 8.150 nan 0.000 0.444 152 F N -0.120 119.929 119.950 0.165 0.000 2.095 152 F HA -0.213 4.315 4.527 0.002 0.000 0.298 152 F C 3.100 178.965 175.800 0.108 0.000 1.104 152 F CA 1.217 59.281 58.000 0.106 0.000 1.232 152 F CB -0.086 38.958 39.000 0.072 0.000 0.987 152 F HN 0.345 nan 8.300 nan 0.000 0.475 153 S N -0.528 115.374 115.700 0.338 0.000 2.370 153 S HA -0.307 4.164 4.470 0.002 0.000 0.226 153 S C 1.889 176.622 174.600 0.222 0.000 1.033 153 S CA 1.401 59.733 58.200 0.220 0.000 1.011 153 S CB -0.737 62.581 63.200 0.198 0.000 0.852 153 S HN 0.493 nan 8.310 nan 0.000 0.457 154 Y N 1.193 121.591 120.300 0.164 0.000 2.200 154 Y HA -0.019 4.533 4.550 0.003 0.000 0.290 154 Y C 2.071 178.033 175.900 0.104 0.000 1.137 154 Y CA 1.657 59.822 58.100 0.108 0.000 1.163 154 Y CB -0.449 38.059 38.460 0.079 0.000 0.988 154 Y HN 0.361 nan 8.280 nan 0.000 0.518 155 L N 0.205 121.603 121.223 0.290 0.000 2.017 155 L HA -0.183 4.159 4.340 0.002 0.000 0.208 155 L C 2.547 179.502 176.870 0.142 0.000 1.073 155 L CA 2.747 57.768 54.840 0.301 0.000 0.745 155 L CB -1.389 40.846 42.059 0.292 0.000 0.894 155 L HN 0.476 nan 8.230 nan 0.000 0.432 156 T N -3.683 110.931 114.554 0.098 0.000 2.915 156 T HA -0.176 4.175 4.350 0.002 0.000 0.269 156 T C 1.801 176.503 174.700 0.004 0.000 1.071 156 T CA 1.468 63.588 62.100 0.034 0.000 1.132 156 T CB -0.400 68.476 68.868 0.013 0.000 0.878 156 T HN 0.401 nan 8.240 nan 0.000 0.479 157 K N 1.048 121.432 120.400 -0.027 0.000 2.356 157 K HA 0.178 4.499 4.320 0.002 0.000 0.195 157 K C 0.220 176.755 176.600 -0.109 0.000 1.037 157 K CA 0.227 56.473 56.287 -0.068 0.000 1.014 157 K CB 0.310 32.758 32.500 -0.087 0.000 0.815 157 K HN 0.324 nan 8.250 nan 0.000 0.507 158 N N 1.806 120.433 118.700 -0.122 0.000 2.762 158 N HA 0.216 4.958 4.740 0.002 0.000 0.252 158 N C -2.955 172.705 175.510 0.249 0.000 1.269 158 N CA -1.249 51.779 53.050 -0.036 0.000 0.799 158 N CB 1.592 39.847 38.487 -0.387 0.000 1.173 158 N HN -0.129 nan 8.380 nan 0.000 0.516 159 P HA -0.036 nan 4.420 nan 0.000 0.264 159 P C 0.392 177.710 177.300 0.031 0.000 1.179 159 P CA 0.166 63.307 63.100 0.069 0.000 0.763 159 P CB 0.828 32.548 31.700 0.033 0.000 0.806 160 L N 2.285 123.334 121.223 -0.290 0.000 2.485 160 L HA 0.085 4.426 4.340 0.002 0.000 0.275 160 L C 0.899 177.578 176.870 -0.319 0.000 1.207 160 L CA 0.538 54.954 54.840 -0.706 0.000 0.855 160 L CB -0.153 41.411 42.059 -0.826 0.000 1.114 160 L HN 0.436 nan 8.230 nan 0.000 0.485 161 T N 1.574 116.002 114.554 -0.210 0.000 2.929 161 T HA 0.498 4.849 4.350 0.002 0.000 0.331 161 T C 0.204 174.838 174.700 -0.111 0.000 1.120 161 T CA -0.659 61.433 62.100 -0.013 0.000 0.973 161 T CB 0.210 69.198 68.868 0.199 0.000 1.036 161 T HN 0.436 nan 8.240 nan 0.000 0.502 162 L N 2.509 123.631 121.223 -0.168 0.000 3.062 162 L HA 0.361 4.702 4.340 0.002 0.000 0.255 162 L C 1.289 178.201 176.870 0.070 0.000 1.274 162 L CA -0.570 54.163 54.840 -0.180 0.000 1.047 162 L CB -0.339 41.505 42.059 -0.358 0.000 1.402 162 L HN 0.426 nan 8.230 nan 0.000 0.550 163 N N 1.831 120.567 118.700 0.060 0.000 2.244 163 N HA -0.090 4.651 4.740 0.002 0.000 0.183 163 N C 0.212 175.774 175.510 0.086 0.000 1.016 163 N CA 0.817 53.885 53.050 0.030 0.000 0.866 163 N CB -0.082 38.419 38.487 0.023 0.000 0.980 163 N HN 0.637 nan 8.380 nan 0.000 0.430 164 N N -3.466 115.362 118.700 0.214 0.000 3.339 164 N HA 0.134 4.875 4.740 0.002 0.000 0.275 164 N C 0.184 175.954 175.510 0.432 0.000 1.514 164 N CA -0.457 52.734 53.050 0.236 0.000 0.879 164 N CB 0.464 39.018 38.487 0.111 0.000 1.557 164 N HN -0.247 nan 8.380 nan 0.000 0.524 165 S N -0.743 115.177 115.700 0.367 0.000 2.356 165 S HA -0.223 4.248 4.470 0.002 0.000 0.223 165 S C 1.330 176.133 174.600 0.338 0.000 1.032 165 S CA 2.023 60.466 58.200 0.404 0.000 1.005 165 S CB -0.580 62.746 63.200 0.212 0.000 0.867 165 S HN 0.649 nan 8.310 nan 0.000 0.449 166 E N 0.084 120.449 120.200 0.274 0.000 2.118 166 E HA -0.192 4.159 4.350 0.002 0.000 0.195 166 E C 1.409 178.223 176.600 0.357 0.000 0.992 166 E CA 1.676 58.271 56.400 0.325 0.000 0.804 166 E CB -0.196 29.668 29.700 0.274 0.000 0.741 166 E HN 0.475 nan 8.360 nan 0.000 0.458 167 D N -0.312 120.266 120.400 0.296 0.000 2.144 167 D HA -0.134 4.508 4.640 0.002 0.000 0.200 167 D C 1.445 178.006 176.300 0.436 0.000 0.978 167 D CA 0.621 54.795 54.000 0.291 0.000 0.833 167 D CB -0.269 40.651 40.800 0.200 0.000 0.961 167 D HN 0.206 nan 8.370 nan 0.000 0.470 168 F N 1.666 121.737 119.950 0.202 0.000 2.146 168 F HA -0.062 4.466 4.527 0.002 0.000 0.298 168 F C 2.107 178.081 175.800 0.291 0.000 1.096 168 F CA 1.201 59.285 58.000 0.140 0.000 1.275 168 F CB -0.650 38.275 39.000 -0.126 0.000 1.008 168 F HN -0.023 nan 8.300 nan 0.000 0.480 169 Q N -1.330 118.701 119.800 0.385 0.000 2.061 169 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 169 Q C 2.152 178.373 176.000 0.368 0.000 0.984 169 Q CA 2.269 58.248 55.803 0.295 0.000 0.846 169 Q CB -0.728 28.224 28.738 0.358 0.000 0.902 169 Q HN 0.547 nan 8.270 nan 0.000 0.421 170 Y N -0.378 120.128 120.300 0.342 0.000 2.181 170 Y HA -0.281 4.270 4.550 0.002 0.000 0.288 170 Y C 1.925 178.038 175.900 0.355 0.000 1.146 170 Y CA 1.614 59.834 58.100 0.200 0.000 1.164 170 Y CB -0.417 37.953 38.460 -0.151 0.000 0.982 170 Y HN 0.239 nan 8.280 nan 0.000 0.515 171 W N 1.257 122.729 121.300 0.287 0.000 2.335 171 W HA -0.280 4.380 4.660 0.001 0.000 0.311 171 W C 2.715 179.398 176.519 0.275 0.000 1.213 171 W CA 3.425 60.936 57.345 0.276 0.000 1.274 171 W CB -0.661 29.021 29.460 0.370 0.000 1.148 171 W HN 0.255 nan 8.180 nan 0.000 0.498 172 T N -2.106 112.822 114.554 0.624 0.000 2.821 172 T HA -0.291 4.060 4.350 0.002 0.000 0.267 172 T C 1.752 176.660 174.700 0.347 0.000 1.046 172 T CA 1.301 63.718 62.100 0.527 0.000 1.139 172 T CB -1.198 67.948 68.868 0.464 0.000 0.871 172 T HN 0.256 nan 8.240 nan 0.000 0.454 173 F N 2.977 122.928 119.950 0.002 0.000 2.102 173 F HA 0.129 4.657 4.527 0.001 0.000 0.298 173 F C 2.588 178.213 175.800 -0.291 0.000 1.105 173 F CA 1.078 58.941 58.000 -0.227 0.000 1.239 173 F CB -0.947 37.814 39.000 -0.399 0.000 0.991 173 F HN 0.266 nan 8.300 nan 0.000 0.474 174 A N 0.057 122.513 122.820 -0.608 0.000 1.930 174 A HA -0.161 4.161 4.320 0.002 0.000 0.217 174 A C 2.136 179.457 177.584 -0.438 0.000 1.175 174 A CA 1.424 53.067 52.037 -0.656 0.000 0.627 174 A CB -1.583 17.097 19.000 -0.534 0.000 0.815 174 A HN 0.561 nan 8.150 nan 0.000 0.443 175 F N 0.324 119.885 119.950 -0.647 0.000 2.134 175 F HA -0.145 4.383 4.527 0.002 0.000 0.299 175 F C 2.037 177.528 175.800 -0.515 0.000 1.097 175 F CA 1.857 59.303 58.000 -0.924 0.000 1.264 175 F CB -1.054 37.342 39.000 -1.007 0.000 1.001 175 F HN 0.533 nan 8.300 nan 0.000 0.479 176 H N -0.477 118.188 119.070 -0.676 0.000 2.353 176 H HA -0.149 4.408 4.556 0.002 0.000 0.300 176 H C 1.988 176.820 175.328 -0.826 0.000 1.090 176 H CA 1.409 56.793 56.048 -1.107 0.000 1.327 176 H CB -0.040 29.167 29.762 -0.926 0.000 1.383 176 H HN 0.150 nan 8.280 nan 0.000 0.508 177 N N 0.453 118.826 118.700 -0.545 0.000 2.309 177 N HA -0.173 4.568 4.740 0.002 0.000 0.182 177 N C 1.692 177.012 175.510 -0.317 0.000 1.018 177 N CA 0.603 53.368 53.050 -0.475 0.000 0.876 177 N CB -0.435 37.696 38.487 -0.594 0.000 0.972 177 N HN 0.537 nan 8.380 nan 0.000 0.434 178 N N 0.978 119.492 118.700 -0.311 0.000 2.188 178 N HA -0.093 4.648 4.740 0.002 0.000 0.184 178 N C 1.485 176.892 175.510 -0.171 0.000 1.018 178 N CA 0.868 53.814 53.050 -0.173 0.000 0.858 178 N CB 0.091 38.511 38.487 -0.113 0.000 0.989 178 N HN -0.033 nan 8.380 nan 0.000 0.426 179 V N 1.857 121.612 119.914 -0.265 0.000 2.453 179 V HA -0.133 3.988 4.120 0.002 0.000 0.247 179 V C 2.032 178.047 176.094 -0.131 0.000 1.048 179 V CA 1.175 63.367 62.300 -0.180 0.000 1.049 179 V CB -0.657 31.086 31.823 -0.133 0.000 0.672 179 V HN 0.335 nan 8.190 nan 0.000 0.457 180 N N 0.900 119.502 118.700 -0.163 0.000 2.104 180 N HA -0.191 4.550 4.740 0.002 0.000 0.190 180 N C 1.767 177.218 175.510 -0.098 0.000 1.024 180 N CA 1.871 54.846 53.050 -0.126 0.000 0.853 180 N CB -0.638 37.740 38.487 -0.180 0.000 1.008 180 N HN 0.565 nan 8.380 nan 0.000 0.424 181 N N 1.093 119.729 118.700 -0.107 0.000 2.120 181 N HA -0.107 4.634 4.740 0.002 0.000 0.188 181 N C 1.664 177.142 175.510 -0.054 0.000 1.024 181 N CA 0.837 53.845 53.050 -0.071 0.000 0.852 181 N CB -0.029 38.421 38.487 -0.062 0.000 1.003 181 N HN 0.170 nan 8.380 nan 0.000 0.424 182 R N -0.174 120.287 120.500 -0.066 0.000 2.152 182 R HA 0.030 4.371 4.340 0.002 0.000 0.232 182 R C 0.962 177.226 176.300 -0.060 0.000 1.117 182 R CA 0.944 57.004 56.100 -0.068 0.000 0.981 182 R CB -0.065 30.162 30.300 -0.123 0.000 0.870 182 R HN 0.320 nan 8.270 nan 0.000 0.451 183 L N 0.585 121.776 121.223 -0.054 0.000 2.700 183 L HA 0.121 4.463 4.340 0.002 0.000 0.234 183 L C 0.254 177.111 176.870 -0.022 0.000 1.156 183 L CA -0.301 54.520 54.840 -0.031 0.000 0.946 183 L CB -0.009 42.038 42.059 -0.019 0.000 1.216 183 L HN 0.269 nan 8.230 nan 0.000 0.493 184 N N 1.969 120.652 118.700 -0.028 0.000 2.727 184 N HA -0.187 4.554 4.740 0.002 0.000 0.249 184 N C -0.214 175.283 175.510 -0.023 0.000 1.048 184 N CA 0.925 53.962 53.050 -0.022 0.000 0.714 184 N CB -0.440 38.040 38.487 -0.012 0.000 0.959 184 N HN 0.453 nan 8.380 nan 0.000 0.544 185 K N 0.326 120.705 120.400 -0.035 0.000 2.168 185 K HA 0.305 4.627 4.320 0.002 0.000 0.239 185 K C 0.473 177.041 176.600 -0.053 0.000 0.999 185 K CA -0.785 55.480 56.287 -0.037 0.000 0.900 185 K CB 1.238 33.715 32.500 -0.038 0.000 1.111 185 K HN 0.085 nan 8.250 nan 0.000 0.452 186 K N 1.692 122.060 120.400 -0.054 0.000 2.448 186 K HA 0.065 4.387 4.320 0.002 0.000 0.278 186 K C -0.652 175.892 176.600 -0.092 0.000 1.009 186 K CA 0.097 56.349 56.287 -0.058 0.000 0.995 186 K CB 0.288 32.760 32.500 -0.047 0.000 0.917 186 K HN 0.438 nan 8.250 nan 0.000 0.481 187 I N 7.679 128.201 120.570 -0.079 0.000 2.307 187 I HA 0.148 4.319 4.170 0.002 0.000 0.287 187 I C 0.587 176.672 176.117 -0.053 0.000 1.054 187 I CA -0.740 60.496 61.300 -0.107 0.000 1.218 187 I CB 0.375 38.323 38.000 -0.085 0.000 1.398 187 I HN 0.566 nan 8.210 nan 0.000 0.475 188 I N 3.417 123.953 120.570 -0.057 0.000 2.823 188 I HA 0.351 4.522 4.170 0.002 0.000 0.290 188 I C 0.776 177.029 176.117 0.227 0.000 1.091 188 I CA -0.178 61.157 61.300 0.059 0.000 1.365 188 I CB 1.101 39.135 38.000 0.057 0.000 1.427 188 I HN 0.554 nan 8.210 nan 0.000 0.583 189 S N 4.756 120.600 115.700 0.240 0.000 2.652 189 S HA 0.085 4.557 4.470 0.002 0.000 0.270 189 S C 0.726 175.558 174.600 0.386 0.000 1.243 189 S CA -0.731 57.666 58.200 0.329 0.000 0.999 189 S CB 1.094 64.409 63.200 0.191 0.000 0.973 189 S HN 1.060 nan 8.310 nan 0.000 0.544 190 W N 1.845 123.196 121.300 0.085 0.000 2.335 190 W HA -0.249 4.413 4.660 0.004 0.000 0.311 190 W C 2.114 178.575 176.519 -0.096 0.000 1.213 190 W CA 1.971 59.124 57.345 -0.320 0.000 1.274 190 W CB -0.681 28.661 29.460 -0.197 0.000 1.148 190 W HN 0.937 nan 8.180 nan 0.000 0.498 191 S N -0.118 115.587 115.700 0.008 0.000 2.399 191 S HA -0.287 4.184 4.470 0.002 0.000 0.231 191 S C 1.613 176.128 174.600 -0.142 0.000 1.022 191 S CA 1.600 59.724 58.200 -0.127 0.000 0.983 191 S CB -0.668 62.524 63.200 -0.013 0.000 0.803 191 S HN 0.524 nan 8.310 nan 0.000 0.480 192 E N 0.238 120.411 120.200 -0.045 0.000 2.107 192 E HA -0.159 4.193 4.350 0.002 0.000 0.191 192 E C 1.891 178.434 176.600 -0.095 0.000 0.982 192 E CA 0.949 57.320 56.400 -0.049 0.000 0.809 192 E CB -0.317 29.393 29.700 0.017 0.000 0.756 192 E HN 0.725 nan 8.360 nan 0.000 0.459 193 Y N 1.723 121.912 120.300 -0.187 0.000 2.128 193 Y HA -0.222 4.330 4.550 0.002 0.000 0.284 193 Y C 1.805 177.531 175.900 -0.290 0.000 1.154 193 Y CA 1.980 59.947 58.100 -0.221 0.000 1.149 193 Y CB -0.108 38.102 38.460 -0.415 0.000 0.976 193 Y HN -0.127 nan 8.280 nan 0.000 0.505 194 K N 0.025 119.989 120.400 -0.728 0.000 2.103 194 K HA -0.177 4.144 4.320 0.002 0.000 0.207 194 K C 1.782 178.107 176.600 -0.458 0.000 1.048 194 K CA 1.368 57.223 56.287 -0.720 0.000 0.930 194 K CB -0.242 31.906 32.500 -0.586 0.000 0.716 194 K HN 0.410 nan 8.250 nan 0.000 0.444 195 N N 1.143 119.644 118.700 -0.330 0.000 2.171 195 N HA -0.069 4.672 4.740 0.002 0.000 0.184 195 N C 1.890 177.245 175.510 -0.259 0.000 1.021 195 N CA 0.967 53.875 53.050 -0.236 0.000 0.854 195 N CB -0.128 38.260 38.487 -0.166 0.000 0.994 195 N HN 0.167 nan 8.380 nan 0.000 0.426 196 I N -0.384 120.007 120.570 -0.299 0.000 2.226 196 I HA -0.257 3.914 4.170 0.002 0.000 0.245 196 I C 0.927 176.740 176.117 -0.506 0.000 1.100 196 I CA 1.297 62.383 61.300 -0.357 0.000 1.374 196 I CB -0.127 37.680 38.000 -0.322 0.000 1.057 196 I HN 0.098 nan 8.210 nan 0.000 0.413 197 Y N -0.039 119.997 120.300 -0.440 0.000 2.555 197 Y HA 0.078 4.629 4.550 0.002 0.000 0.259 197 Y C 2.016 177.734 175.900 -0.303 0.000 1.179 197 Y CA -0.171 57.712 58.100 -0.361 0.000 1.230 197 Y CB -0.022 38.148 38.460 -0.482 0.000 1.146 197 Y HN 0.135 nan 8.280 nan 0.000 0.526 198 E N 0.681 120.760 120.200 -0.202 0.000 2.097 198 E HA -0.317 4.034 4.350 0.002 0.000 0.196 198 E C 1.272 177.809 176.600 -0.105 0.000 1.000 198 E CA 1.844 58.145 56.400 -0.165 0.000 0.804 198 E CB 0.181 29.782 29.700 -0.166 0.000 0.740 198 E HN 0.503 nan 8.360 nan 0.000 0.454 199 Q N -0.337 119.411 119.800 -0.088 0.000 2.439 199 Q HA -0.014 4.327 4.340 0.002 0.000 0.211 199 Q C 1.698 177.685 176.000 -0.022 0.000 0.978 199 Q CA 1.271 57.042 55.803 -0.054 0.000 0.897 199 Q CB 0.287 28.996 28.738 -0.048 0.000 0.956 199 Q HN 0.074 nan 8.270 nan 0.000 0.483 200 S N -0.608 115.090 115.700 -0.002 0.000 2.505 200 S HA 0.249 4.720 4.470 0.002 0.000 0.216 200 S C 0.540 175.075 174.600 -0.108 0.000 1.018 200 S CA -0.291 57.920 58.200 0.018 0.000 0.911 200 S CB 0.558 63.867 63.200 0.182 0.000 0.818 200 S HN 0.235 nan 8.310 nan 0.000 0.497 201 I N 3.191 123.704 120.570 -0.095 0.000 2.270 201 I HA 0.119 4.290 4.170 0.002 0.000 0.300 201 I C 0.054 176.097 176.117 -0.125 0.000 1.186 201 I CA 0.259 61.484 61.300 -0.126 0.000 1.431 201 I CB 0.025 37.956 38.000 -0.114 0.000 1.485 201 I HN 0.136 nan 8.210 nan 0.000 0.650 202 L N 5.172 126.299 121.223 -0.161 0.000 2.728 202 L HA 0.136 4.478 4.340 0.002 0.000 0.235 202 L C 1.552 178.353 176.870 -0.115 0.000 1.197 202 L CA -0.261 54.504 54.840 -0.126 0.000 0.992 202 L CB -1.214 40.765 42.059 -0.133 0.000 1.263 202 L HN 0.673 nan 8.230 nan 0.000 0.484 203 K N 0.000 120.334 120.400 -0.111 0.000 2.780 203 K HA 0.000 4.321 4.320 0.002 0.000 0.191 203 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 203 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543