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 3iy1_1_B DATA FIRST_RESID 108 DATA SEQUENCE SGAELAKPGS SVKISCKASG YTFTNYYISW IKQTTGQGLE YVGYISTGSG DATA SEQUENCE GTNYNEKFKG KATLTVDKSS STTFMQLSSL TPDDSAVYYC ARGDWNFDFW DATA SEQUENCE GPGTMVTVS 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 108 S HA 0.000 nan 4.470 nan 0.000 0.327 108 S C 0.000 174.603 174.600 0.004 0.000 1.055 108 S CA 0.000 58.215 58.200 0.024 0.000 1.107 108 S CB 0.000 63.219 63.200 0.032 0.000 0.593 109 G N -0.620 108.170 108.800 -0.018 0.000 2.163 109 G HA2 0.256 4.216 3.960 -0.000 0.000 0.213 109 G HA3 0.256 4.216 3.960 -0.000 0.000 0.213 109 G C 0.528 175.373 174.900 -0.091 0.000 0.991 109 G CA 0.411 45.483 45.100 -0.048 0.000 0.653 109 G HN 1.769 nan 8.290 nan 0.000 0.518 110 A N -0.721 122.049 122.820 -0.083 0.000 2.599 110 A HA 0.889 5.209 4.320 -0.000 0.000 0.257 110 A C 0.831 178.367 177.584 -0.081 0.000 1.641 110 A CA 1.338 53.311 52.037 -0.106 0.000 0.842 110 A CB 0.407 19.350 19.000 -0.095 0.000 1.599 110 A HN 1.299 nan 8.150 nan 0.000 0.585 111 E N -3.785 116.373 120.200 -0.070 0.000 6.034 111 E HA -0.091 4.259 4.350 -0.000 0.000 0.553 111 E C -1.550 175.020 176.600 -0.049 0.000 1.578 111 E CA -0.591 55.779 56.400 -0.050 0.000 3.050 111 E CB -1.147 28.527 29.700 -0.043 0.000 0.781 111 E HN 0.732 nan 8.360 nan 0.000 0.262 112 L N 1.225 122.425 121.223 -0.038 0.000 2.326 112 L HA 0.716 5.056 4.340 -0.000 0.000 0.278 112 L C -0.385 176.462 176.870 -0.039 0.000 1.092 112 L CA 0.270 55.090 54.840 -0.032 0.000 0.810 112 L CB 0.777 42.822 42.059 -0.023 0.000 1.153 112 L HN 0.678 nan 8.230 nan 0.000 0.439 113 A N 5.031 127.828 122.820 -0.038 0.000 2.549 113 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 113 A C -1.172 176.394 177.584 -0.032 0.000 1.061 113 A CA -0.899 51.114 52.037 -0.040 0.000 0.690 113 A CB 1.436 20.402 19.000 -0.056 0.000 1.287 113 A HN 0.601 nan 8.150 nan 0.000 0.402 114 K N 1.024 121.406 120.400 -0.029 0.000 2.144 114 K HA 0.484 4.804 4.320 -0.000 0.000 0.270 114 K C -2.979 173.606 176.600 -0.024 0.000 1.005 114 K CA -1.977 54.296 56.287 -0.023 0.000 0.932 114 K CB 0.207 32.694 32.500 -0.021 0.000 1.021 114 K HN 0.228 nan 8.250 nan 0.000 0.462 115 P HA -0.022 nan 4.420 nan 0.000 0.258 115 P C 0.641 177.928 177.300 -0.022 0.000 1.172 115 P CA 1.332 64.421 63.100 -0.019 0.000 0.762 115 P CB 0.132 31.823 31.700 -0.015 0.000 0.764 116 G N 1.832 110.617 108.800 -0.025 0.000 2.218 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 116 G C 0.522 175.402 174.900 -0.033 0.000 0.994 116 G CA 0.198 45.282 45.100 -0.027 0.000 0.637 116 G HN 0.754 nan 8.290 nan 0.000 0.505 117 S N 0.142 115.820 115.700 -0.037 0.000 2.633 117 S HA 0.745 5.215 4.470 -0.000 0.000 0.257 117 S C 0.568 175.135 174.600 -0.055 0.000 1.265 117 S CA 0.878 59.052 58.200 -0.044 0.000 0.980 117 S CB 1.472 64.645 63.200 -0.045 0.000 1.017 117 S HN 1.990 nan 8.310 nan 0.000 0.577 118 S N -1.304 114.358 115.700 -0.064 0.000 2.632 118 S HA 0.856 5.326 4.470 -0.000 0.000 0.289 118 S C -0.881 173.662 174.600 -0.096 0.000 1.115 118 S CA -0.706 57.447 58.200 -0.078 0.000 0.889 118 S CB 1.364 64.522 63.200 -0.071 0.000 1.116 118 S HN 1.479 nan 8.310 nan 0.000 0.486 119 V N 0.250 120.091 119.914 -0.121 0.000 3.108 119 V HA 0.655 4.775 4.120 -0.000 0.000 0.287 119 V C -1.933 174.062 176.094 -0.165 0.000 1.436 119 V CA -0.637 61.578 62.300 -0.142 0.000 1.001 119 V CB 2.340 34.059 31.823 -0.174 0.000 1.141 119 V HN 1.154 nan 8.190 nan 0.000 0.443 120 K N 5.224 125.535 120.400 -0.149 0.000 2.463 120 K HA 0.686 5.006 4.320 -0.000 0.000 0.255 120 K C -1.402 175.129 176.600 -0.115 0.000 0.942 120 K CA -0.557 55.645 56.287 -0.141 0.000 0.814 120 K CB 1.617 34.039 32.500 -0.130 0.000 1.122 120 K HN 0.660 nan 8.250 nan 0.000 0.425 121 I N 2.349 122.814 120.570 -0.175 0.000 2.488 121 I HA 0.248 4.418 4.170 -0.000 0.000 0.299 121 I C -0.018 176.143 176.117 0.074 0.000 0.984 121 I CA -0.252 60.930 61.300 -0.196 0.000 1.250 121 I CB 2.035 39.719 38.000 -0.525 0.000 1.389 121 I HN 0.625 nan 8.210 nan 0.000 0.488 122 S N 3.084 118.894 115.700 0.184 0.000 2.751 122 S HA 0.629 5.098 4.470 -0.000 0.000 0.310 122 S C -1.335 173.450 174.600 0.309 0.000 1.128 122 S CA -0.587 57.790 58.200 0.295 0.000 0.931 122 S CB 2.154 65.504 63.200 0.250 0.000 1.177 122 S HN 0.755 nan 8.310 nan 0.000 0.530 123 C N 2.048 121.451 119.300 0.171 0.000 2.928 123 C HA 0.456 4.916 4.460 -0.000 0.000 0.396 123 C C -1.674 173.361 174.990 0.076 0.000 1.052 123 C CA -0.768 58.299 59.018 0.082 0.000 1.251 123 C CB -0.390 27.342 27.740 -0.014 0.000 1.684 123 C HN 0.880 nan 8.230 nan 0.000 0.501 124 K N 4.285 124.736 120.400 0.086 0.000 2.253 124 K HA 0.657 4.977 4.320 -0.000 0.000 0.277 124 K C 0.183 176.961 176.600 0.297 0.000 1.053 124 K CA 0.064 56.409 56.287 0.097 0.000 0.892 124 K CB 1.711 34.232 32.500 0.034 0.000 1.102 124 K HN 0.815 nan 8.250 nan 0.000 0.469 125 A N 2.018 124.955 122.820 0.195 0.000 2.306 125 A HA 0.636 4.956 4.320 -0.000 0.000 0.330 125 A C -0.475 176.988 177.584 -0.202 0.000 1.146 125 A CA -0.461 51.646 52.037 0.116 0.000 0.827 125 A CB 1.471 20.424 19.000 -0.079 0.000 1.178 125 A HN 0.549 nan 8.150 nan 0.000 0.490 126 S N -0.570 114.997 115.700 -0.223 0.000 2.543 126 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 126 S C 0.180 174.669 174.600 -0.185 0.000 1.149 126 S CA 0.675 58.732 58.200 -0.238 0.000 0.866 126 S CB 1.079 64.213 63.200 -0.109 0.000 1.111 126 S HN 2.575 nan 8.310 nan 0.000 0.457 127 G N 1.697 110.379 108.800 -0.197 0.000 2.480 127 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.193 127 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.193 127 G C -0.411 174.460 174.900 -0.048 0.000 1.004 127 G CA 0.390 45.428 45.100 -0.103 0.000 0.696 127 G HN 1.648 nan 8.290 nan 0.000 0.478 128 Y N 0.041 120.263 120.300 -0.129 0.000 2.698 128 Y HA 0.823 5.373 4.550 -0.000 0.000 0.332 128 Y C -0.048 175.857 175.900 0.009 0.000 1.119 128 Y CA -0.877 57.172 58.100 -0.085 0.000 1.109 128 Y CB 0.633 38.983 38.460 -0.184 0.000 1.308 128 Y HN 0.004 nan 8.280 nan 0.000 0.499 129 T N 3.312 118.063 114.554 0.328 0.000 2.739 129 T HA 0.093 4.443 4.350 -0.000 0.000 0.298 129 T C 0.437 175.352 174.700 0.360 0.000 0.929 129 T CA -0.233 61.992 62.100 0.208 0.000 1.014 129 T CB -0.169 68.790 68.868 0.153 0.000 0.914 129 T HN 0.636 nan 8.240 nan 0.000 0.509 130 F N 3.627 123.538 119.950 -0.066 0.000 2.147 130 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 130 F C 2.321 178.223 175.800 0.170 0.000 1.084 130 F CA 1.651 59.637 58.000 -0.024 0.000 1.268 130 F CB -0.281 38.618 39.000 -0.168 0.000 1.009 130 F HN 0.515 nan 8.300 nan 0.000 0.486 131 T N -0.911 113.658 114.554 0.025 0.000 3.122 131 T HA 0.022 4.372 4.350 -0.000 0.000 0.250 131 T C 1.460 176.036 174.700 -0.206 0.000 1.067 131 T CA 0.465 62.462 62.100 -0.172 0.000 0.966 131 T CB -0.724 68.086 68.868 -0.096 0.000 1.002 131 T HN 0.239 nan 8.240 nan 0.000 0.542 132 N N 0.336 118.943 118.700 -0.155 0.000 2.412 132 N HA 0.093 4.833 4.740 -0.000 0.000 0.184 132 N C -1.012 173.980 175.510 -0.862 0.000 1.101 132 N CA 0.286 53.039 53.050 -0.495 0.000 0.881 132 N CB 0.143 38.360 38.487 -0.450 0.000 0.969 132 N HN 0.448 nan 8.380 nan 0.000 0.459 133 Y N -0.959 119.221 120.300 -0.201 0.000 2.504 133 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 133 Y C -0.980 174.779 175.900 -0.235 0.000 1.023 133 Y CA -1.057 56.921 58.100 -0.204 0.000 1.020 133 Y CB 0.830 39.181 38.460 -0.181 0.000 1.282 133 Y HN -0.184 nan 8.280 nan 0.000 0.454 134 Y N 2.798 123.161 120.300 0.105 0.000 2.319 134 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 134 Y C 0.166 176.161 175.900 0.159 0.000 1.133 134 Y CA -0.248 57.886 58.100 0.058 0.000 1.265 134 Y CB 0.533 38.998 38.460 0.008 0.000 1.218 134 Y HN 0.324 nan 8.280 nan 0.000 0.508 135 I N 2.254 122.976 120.570 0.255 0.000 2.437 135 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 135 I C -0.079 176.111 176.117 0.123 0.000 0.984 135 I CA -0.503 60.926 61.300 0.215 0.000 1.214 135 I CB 1.714 39.797 38.000 0.139 0.000 1.365 135 I HN 0.521 nan 8.210 nan 0.000 0.469 136 S N 4.677 120.319 115.700 -0.096 0.000 2.548 136 S HA 0.531 5.001 4.470 -0.000 0.000 0.286 136 S C -1.771 172.582 174.600 -0.413 0.000 1.098 136 S CA -0.609 57.531 58.200 -0.101 0.000 0.930 136 S CB 0.947 64.294 63.200 0.245 0.000 1.070 136 S HN 0.482 nan 8.310 nan 0.000 0.480 137 W N 4.090 125.335 121.300 -0.092 0.000 2.335 137 W HA 0.647 5.306 4.660 -0.000 0.000 0.307 137 W C -0.051 176.368 176.519 -0.166 0.000 1.117 137 W CA -0.634 56.642 57.345 -0.114 0.000 1.228 137 W CB 1.129 30.550 29.460 -0.065 0.000 1.240 137 W HN 0.584 nan 8.180 nan 0.000 0.468 138 I N 5.327 125.963 120.570 0.110 0.000 2.498 138 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 138 I C -0.663 175.451 176.117 -0.006 0.000 1.032 138 I CA -0.908 60.415 61.300 0.038 0.000 1.073 138 I CB 1.268 39.294 38.000 0.044 0.000 1.251 138 I HN 0.448 nan 8.210 nan 0.000 0.426 139 K N 6.055 126.349 120.400 -0.177 0.000 2.238 139 K HA 0.548 4.868 4.320 -0.000 0.000 0.239 139 K C -1.292 175.228 176.600 -0.134 0.000 0.987 139 K CA -0.866 55.191 56.287 -0.383 0.000 0.857 139 K CB 1.969 33.876 32.500 -0.989 0.000 1.154 139 K HN 0.623 nan 8.250 nan 0.000 0.439 140 Q N 1.656 121.381 119.800 -0.124 0.000 2.290 140 Q HA 0.168 4.508 4.340 -0.000 0.000 0.269 140 Q C -1.065 174.910 176.000 -0.040 0.000 1.016 140 Q CA -0.603 55.198 55.803 -0.004 0.000 0.754 140 Q CB 1.993 30.814 28.738 0.138 0.000 1.247 140 Q HN 0.862 nan 8.270 nan 0.000 0.451 141 T N -0.110 114.431 114.554 -0.022 0.000 2.828 141 T HA 0.094 4.443 4.350 -0.000 0.000 0.290 141 T C 1.477 176.181 174.700 0.007 0.000 1.019 141 T CA 0.260 62.354 62.100 -0.009 0.000 1.031 141 T CB 1.086 69.956 68.868 0.003 0.000 1.001 141 T HN 0.759 nan 8.240 nan 0.000 0.531 142 T N -1.529 113.031 114.554 0.010 0.000 2.849 142 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 142 T C 1.890 176.599 174.700 0.015 0.000 1.066 142 T CA 1.113 63.221 62.100 0.013 0.000 1.130 142 T CB -1.020 67.856 68.868 0.013 0.000 0.864 142 T HN 0.902 nan 8.240 nan 0.000 0.481 143 G N 0.156 108.965 108.800 0.014 0.000 3.327 143 G HA2 0.318 4.278 3.960 -0.000 0.000 0.240 143 G HA3 0.318 4.278 3.960 -0.000 0.000 0.240 143 G C 0.364 175.274 174.900 0.016 0.000 1.222 143 G CA -0.083 45.025 45.100 0.014 0.000 0.871 143 G HN 0.641 nan 8.290 nan 0.000 0.525 144 Q N -2.257 117.555 119.800 0.020 0.000 2.385 144 Q HA -0.148 4.192 4.340 -0.000 0.000 0.215 144 Q C 1.017 177.032 176.000 0.025 0.000 0.671 144 Q CA 0.453 56.271 55.803 0.025 0.000 1.335 144 Q CB -1.881 26.870 28.738 0.023 0.000 1.425 144 Q HN 0.570 nan 8.270 nan 0.000 0.781 145 G N 0.719 109.531 108.800 0.020 0.000 2.415 145 G HA2 0.538 4.498 3.960 -0.000 0.000 0.269 145 G HA3 0.538 4.498 3.960 -0.000 0.000 0.269 145 G C -0.314 174.600 174.900 0.023 0.000 1.209 145 G CA -0.509 44.604 45.100 0.021 0.000 0.835 145 G HN 0.056 nan 8.290 nan 0.000 0.534 146 L N 1.498 122.738 121.223 0.029 0.000 2.309 146 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 146 L C 0.109 177.004 176.870 0.043 0.000 1.036 146 L CA -0.430 54.432 54.840 0.036 0.000 0.806 146 L CB 1.666 43.749 42.059 0.041 0.000 1.220 146 L HN 0.544 nan 8.230 nan 0.000 0.429 147 E N 1.721 121.943 120.200 0.037 0.000 2.293 147 E HA 0.230 4.580 4.350 -0.000 0.000 0.270 147 E C -1.653 174.998 176.600 0.086 0.000 0.879 147 E CA -0.857 55.585 56.400 0.071 0.000 0.756 147 E CB 2.742 32.490 29.700 0.079 0.000 1.208 147 E HN 0.343 nan 8.360 nan 0.000 0.428 148 Y N 2.643 122.953 120.300 0.016 0.000 2.359 148 Y HA 0.153 4.703 4.550 -0.000 0.000 0.334 148 Y C 0.112 176.024 175.900 0.021 0.000 1.058 148 Y CA 0.096 58.185 58.100 -0.018 0.000 1.244 148 Y CB 0.590 39.011 38.460 -0.066 0.000 1.187 148 Y HN 0.359 nan 8.280 nan 0.000 0.510 149 V N 4.903 124.493 119.914 -0.540 0.000 2.521 149 V HA 0.409 4.529 4.120 -0.000 0.000 0.239 149 V C 0.969 176.671 176.094 -0.653 0.000 1.053 149 V CA 0.979 62.968 62.300 -0.519 0.000 1.073 149 V CB -0.217 31.391 31.823 -0.359 0.000 0.746 149 V HN 0.988 nan 8.190 nan 0.000 0.476 150 G N -1.975 106.356 108.800 -0.781 0.000 2.576 150 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 150 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 150 G C -2.510 172.297 174.900 -0.155 0.000 1.442 150 G CA -0.298 44.485 45.100 -0.530 0.000 0.792 150 G HN -0.159 nan 8.290 nan 0.000 0.491 151 Y N -0.334 119.966 120.300 0.001 0.000 2.421 151 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 151 Y C -0.432 175.489 175.900 0.035 0.000 0.996 151 Y CA -1.433 56.749 58.100 0.136 0.000 1.046 151 Y CB 2.163 40.707 38.460 0.139 0.000 1.226 151 Y HN 0.632 nan 8.280 nan 0.000 0.445 152 I N 1.864 122.617 120.570 0.305 0.000 2.730 152 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 152 I C -0.997 175.262 176.117 0.236 0.000 1.089 152 I CA -0.385 61.041 61.300 0.209 0.000 1.041 152 I CB 1.877 40.003 38.000 0.209 0.000 1.235 152 I HN 0.487 nan 8.210 nan 0.000 0.423 153 S N 3.386 119.209 115.700 0.206 0.000 2.433 153 S HA 0.342 4.812 4.470 -0.000 0.000 0.310 153 S C 0.680 175.327 174.600 0.079 0.000 1.097 153 S CA -0.432 57.907 58.200 0.231 0.000 1.103 153 S CB 1.213 64.569 63.200 0.260 0.000 0.992 153 S HN 0.764 nan 8.310 nan 0.000 0.469 154 T N 4.099 118.636 114.554 -0.029 0.000 2.942 154 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 154 T C 1.919 176.595 174.700 -0.040 0.000 1.062 154 T CA 1.182 63.252 62.100 -0.051 0.000 1.139 154 T CB -0.353 68.408 68.868 -0.178 0.000 0.883 154 T HN 0.739 nan 8.240 nan 0.000 0.468 155 G N 0.375 109.127 108.800 -0.080 0.000 2.511 155 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 155 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 155 G C 1.550 176.449 174.900 -0.001 0.000 1.133 155 G CA 0.519 45.590 45.100 -0.048 0.000 0.792 155 G HN 0.484 nan 8.290 nan 0.000 0.539 156 S N -1.188 114.524 115.700 0.019 0.000 2.526 156 S HA 0.382 4.852 4.470 -0.000 0.000 0.220 156 S C 1.660 176.296 174.600 0.060 0.000 1.017 156 S CA 0.699 58.923 58.200 0.040 0.000 0.930 156 S CB 0.764 63.992 63.200 0.046 0.000 0.856 156 S HN 1.062 nan 8.310 nan 0.000 0.497 157 G N 1.405 110.250 108.800 0.074 0.000 2.175 157 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 157 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 157 G C 0.278 175.243 174.900 0.109 0.000 0.982 157 G CA -0.292 44.866 45.100 0.096 0.000 0.641 157 G HN 0.785 nan 8.290 nan 0.000 0.527 158 G N 0.574 109.435 108.800 0.103 0.000 2.355 158 G HA2 0.663 4.622 3.960 -0.000 0.000 0.276 158 G HA3 0.663 4.622 3.960 -0.000 0.000 0.276 158 G C 0.222 175.186 174.900 0.105 0.000 1.198 158 G CA 0.852 46.013 45.100 0.101 0.000 0.876 158 G HN 1.305 nan 8.290 nan 0.000 0.478 159 T N 0.178 114.795 114.554 0.106 0.000 2.863 159 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 159 T C -0.487 174.182 174.700 -0.051 0.000 1.009 159 T CA -1.139 60.980 62.100 0.031 0.000 0.989 159 T CB 2.192 71.153 68.868 0.155 0.000 1.004 159 T HN 0.389 nan 8.240 nan 0.000 0.455 160 N N 0.871 119.402 118.700 -0.281 0.000 2.455 160 N HA 0.655 5.395 4.740 -0.000 0.000 0.278 160 N C -1.759 173.502 175.510 -0.416 0.000 1.291 160 N CA -0.506 52.462 53.050 -0.137 0.000 0.780 160 N CB 2.066 40.621 38.487 0.112 0.000 1.520 160 N HN 0.764 nan 8.380 nan 0.000 0.486 161 Y N -0.911 119.503 120.300 0.191 0.000 2.641 161 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 161 Y C 0.020 176.013 175.900 0.154 0.000 1.174 161 Y CA -1.225 56.940 58.100 0.108 0.000 1.057 161 Y CB 0.967 39.482 38.460 0.091 0.000 1.322 161 Y HN 0.526 nan 8.280 nan 0.000 0.457 162 N N 0.166 119.044 118.700 0.297 0.000 2.364 162 N HA 0.125 4.865 4.740 -0.000 0.000 0.264 162 N C 0.456 176.063 175.510 0.162 0.000 1.263 162 N CA -0.283 52.903 53.050 0.226 0.000 0.959 162 N CB 0.606 39.219 38.487 0.209 0.000 1.204 162 N HN 0.626 nan 8.380 nan 0.000 0.550 163 E N 0.105 120.354 120.200 0.083 0.000 2.110 163 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 163 E C 1.412 177.981 176.600 -0.051 0.000 0.988 163 E CA 0.880 57.295 56.400 0.025 0.000 0.804 163 E CB -0.342 29.361 29.700 0.005 0.000 0.745 163 E HN 0.752 nan 8.360 nan 0.000 0.458 164 K N -0.155 120.176 120.400 -0.116 0.000 2.097 164 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 164 K C 1.100 177.324 176.600 -0.627 0.000 1.052 164 K CA 1.836 57.884 56.287 -0.399 0.000 0.932 164 K CB -0.137 32.063 32.500 -0.500 0.000 0.716 164 K HN 0.120 nan 8.250 nan 0.000 0.455 165 F N -0.262 119.684 119.950 -0.007 0.000 2.746 165 F HA 0.274 4.801 4.527 -0.000 0.000 0.320 165 F C 0.050 175.779 175.800 -0.119 0.000 1.097 165 F CA -0.882 57.090 58.000 -0.047 0.000 1.195 165 F CB 0.482 39.466 39.000 -0.027 0.000 1.056 165 F HN -0.230 nan 8.300 nan 0.000 0.562 166 K N 1.058 121.465 120.400 0.012 0.000 2.504 166 K HA 0.274 4.594 4.320 -0.000 0.000 0.278 166 K C 1.259 177.793 176.600 -0.110 0.000 1.025 166 K CA 1.334 57.582 56.287 -0.065 0.000 1.093 166 K CB -0.089 32.419 32.500 0.013 0.000 0.873 166 K HN 0.425 nan 8.250 nan 0.000 0.483 167 G N 3.358 112.044 108.800 -0.189 0.000 2.179 167 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 167 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 167 G C 0.652 175.480 174.900 -0.121 0.000 0.977 167 G CA 0.829 45.851 45.100 -0.129 0.000 0.641 167 G HN 0.648 nan 8.290 nan 0.000 0.533 168 K N -0.484 119.837 120.400 -0.132 0.000 2.443 168 K HA 0.613 4.933 4.320 -0.000 0.000 0.200 168 K C 1.158 177.699 176.600 -0.097 0.000 1.278 168 K CA 0.582 56.821 56.287 -0.081 0.000 0.925 168 K CB 0.810 33.294 32.500 -0.027 0.000 1.225 168 K HN 0.563 nan 8.250 nan 0.000 0.514 169 A N 1.324 124.061 122.820 -0.137 0.000 2.295 169 A HA 0.606 4.926 4.320 -0.000 0.000 0.318 169 A C -0.646 176.817 177.584 -0.201 0.000 1.134 169 A CA -0.206 51.750 52.037 -0.135 0.000 0.827 169 A CB 0.943 19.893 19.000 -0.084 0.000 1.136 169 A HN 0.040 nan 8.150 nan 0.000 0.493 170 T N 2.164 116.702 114.554 -0.025 0.000 3.066 170 T HA 0.390 4.740 4.350 -0.000 0.000 0.318 170 T C -0.799 174.038 174.700 0.229 0.000 0.979 170 T CA -0.202 61.965 62.100 0.112 0.000 1.025 170 T CB 0.566 69.461 68.868 0.045 0.000 1.002 170 T HN 0.558 nan 8.240 nan 0.000 0.453 171 L N 4.122 125.592 121.223 0.412 0.000 2.375 171 L HA 0.833 5.173 4.340 -0.000 0.000 0.271 171 L C 0.381 177.454 176.870 0.337 0.000 1.107 171 L CA 0.576 55.638 54.840 0.370 0.000 0.806 171 L CB 1.009 43.281 42.059 0.355 0.000 1.146 171 L HN 0.884 nan 8.230 nan 0.000 0.447 172 T N 1.421 116.207 114.554 0.386 0.000 2.749 172 T HA 0.733 5.083 4.350 -0.000 0.000 0.310 172 T C -0.825 174.110 174.700 0.393 0.000 1.496 172 T CA -0.203 62.106 62.100 0.349 0.000 1.006 172 T CB 1.003 70.070 68.868 0.332 0.000 1.457 172 T HN 1.027 nan 8.240 nan 0.000 0.497 173 V N -2.191 117.920 119.914 0.328 0.000 3.232 173 V HA 0.873 4.993 4.120 -0.000 0.000 0.303 173 V C -2.055 174.210 176.094 0.285 0.000 1.311 173 V CA -0.878 61.591 62.300 0.283 0.000 1.061 173 V CB 2.148 34.098 31.823 0.212 0.000 1.085 173 V HN 1.141 nan 8.190 nan 0.000 0.447 174 D N 1.005 121.580 120.400 0.292 0.000 2.389 174 D HA 0.394 5.034 4.640 -0.000 0.000 0.256 174 D C 0.485 177.016 176.300 0.385 0.000 1.239 174 D CA -0.495 53.662 54.000 0.262 0.000 0.925 174 D CB 1.931 42.850 40.800 0.199 0.000 1.145 174 D HN 0.539 nan 8.370 nan 0.000 0.542 175 K N 0.873 121.494 120.400 0.368 0.000 2.280 175 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 175 K C 1.769 178.541 176.600 0.287 0.000 1.047 175 K CA 0.733 57.301 56.287 0.468 0.000 0.942 175 K CB -0.154 32.462 32.500 0.193 0.000 0.739 175 K HN 0.492 nan 8.250 nan 0.000 0.457 176 S N -0.752 115.032 115.700 0.141 0.000 2.348 176 S HA -0.006 4.464 4.470 -0.000 0.000 0.219 176 S C 2.145 176.725 174.600 -0.034 0.000 1.033 176 S CA 1.156 59.386 58.200 0.050 0.000 0.974 176 S CB -0.193 63.037 63.200 0.050 0.000 0.868 176 S HN 0.110 nan 8.310 nan 0.000 0.459 177 S N 0.341 116.013 115.700 -0.048 0.000 2.575 177 S HA 0.319 4.789 4.470 -0.000 0.000 0.215 177 S C 0.066 174.487 174.600 -0.298 0.000 0.966 177 S CA 0.337 58.470 58.200 -0.112 0.000 0.911 177 S CB -0.847 62.336 63.200 -0.028 0.000 0.780 177 S HN 0.594 nan 8.310 nan 0.000 0.514 178 S N 1.284 116.642 115.700 -0.570 0.000 3.667 178 S HA -0.119 4.351 4.470 -0.000 0.000 0.405 178 S C -0.254 173.861 174.600 -0.808 0.000 0.913 178 S CA 0.660 58.010 58.200 -1.418 0.000 1.288 178 S CB -1.605 60.965 63.200 -1.051 0.000 0.905 178 S HN 0.558 nan 8.310 nan 0.000 0.550 179 T N 1.387 115.688 114.554 -0.421 0.000 2.916 179 T HA 0.592 4.942 4.350 -0.000 0.000 0.298 179 T C -0.228 174.393 174.700 -0.132 0.000 1.031 179 T CA -0.201 61.721 62.100 -0.297 0.000 0.993 179 T CB 2.046 70.621 68.868 -0.489 0.000 1.045 179 T HN 0.328 nan 8.240 nan 0.000 0.454 180 T N 2.977 117.465 114.554 -0.110 0.000 2.823 180 T HA 0.780 5.129 4.350 -0.000 0.000 0.279 180 T C -1.405 173.348 174.700 0.088 0.000 0.998 180 T CA -0.422 61.719 62.100 0.069 0.000 0.994 180 T CB 0.165 69.118 68.868 0.142 0.000 0.960 180 T HN 0.311 nan 8.240 nan 0.000 0.448 181 F N 3.300 123.547 119.950 0.495 0.000 2.561 181 F HA 0.778 5.305 4.527 -0.000 0.000 0.321 181 F C -0.032 175.914 175.800 0.242 0.000 1.065 181 F CA -1.272 56.930 58.000 0.336 0.000 0.934 181 F CB 2.198 41.303 39.000 0.176 0.000 1.215 181 F HN 0.398 nan 8.300 nan 0.000 0.471 182 M N 2.751 122.355 119.600 0.007 0.000 2.151 182 M HA 0.389 4.869 4.480 -0.000 0.000 0.290 182 M C -1.461 174.698 176.300 -0.236 0.000 0.965 182 M CA -0.763 54.305 55.300 -0.386 0.000 0.930 182 M CB 1.596 33.458 32.600 -1.230 0.000 1.560 182 M HN 0.510 nan 8.290 nan 0.000 0.438 183 Q N 4.444 124.165 119.800 -0.132 0.000 2.425 183 Q HA 0.632 4.972 4.340 -0.000 0.000 0.254 183 Q C -2.062 173.857 176.000 -0.136 0.000 1.032 183 Q CA -0.297 55.429 55.803 -0.128 0.000 0.798 183 Q CB 0.573 29.263 28.738 -0.080 0.000 1.210 183 Q HN 0.709 nan 8.270 nan 0.000 0.491 184 L N 2.192 123.314 121.223 -0.169 0.000 2.289 184 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 184 L C -0.256 176.551 176.870 -0.105 0.000 1.049 184 L CA -0.036 54.716 54.840 -0.146 0.000 0.804 184 L CB 1.733 43.670 42.059 -0.204 0.000 1.195 184 L HN 0.551 nan 8.230 nan 0.000 0.428 185 S N 0.422 116.078 115.700 -0.074 0.000 2.541 185 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 185 S C -0.102 174.471 174.600 -0.044 0.000 1.112 185 S CA -0.781 57.383 58.200 -0.061 0.000 0.925 185 S CB 1.726 64.891 63.200 -0.060 0.000 1.067 185 S HN 0.572 nan 8.310 nan 0.000 0.479 186 S N 0.648 116.323 115.700 -0.041 0.000 3.748 186 S HA -0.132 4.338 4.470 -0.000 0.000 0.329 186 S C 0.194 174.779 174.600 -0.026 0.000 1.104 186 S CA 0.012 58.192 58.200 -0.033 0.000 0.954 186 S CB -1.782 61.398 63.200 -0.033 0.000 0.910 186 S HN 0.662 nan 8.310 nan 0.000 0.494 187 L N 1.212 122.418 121.223 -0.029 0.000 2.573 187 L HA 0.040 4.380 4.340 -0.000 0.000 0.290 187 L C 1.121 177.985 176.870 -0.010 0.000 1.247 187 L CA 0.821 55.651 54.840 -0.017 0.000 0.876 187 L CB 0.272 42.311 42.059 -0.034 0.000 1.123 187 L HN 0.302 nan 8.230 nan 0.000 0.505 188 T N 3.457 118.014 114.554 0.005 0.000 2.949 188 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 188 T C -1.578 173.129 174.700 0.011 0.000 1.034 188 T CA -1.103 60.996 62.100 -0.002 0.000 1.018 188 T CB 1.895 70.754 68.868 -0.015 0.000 1.135 188 T HN 0.463 nan 8.240 nan 0.000 0.532 189 P HA -0.112 nan 4.420 nan 0.000 0.218 189 P C 0.794 178.109 177.300 0.024 0.000 1.149 189 P CA 1.212 64.318 63.100 0.010 0.000 0.817 189 P CB 0.038 31.739 31.700 0.002 0.000 0.785 190 D N -0.536 119.878 120.400 0.024 0.000 2.378 190 D HA -0.124 4.516 4.640 -0.000 0.000 0.227 190 D C 0.895 177.248 176.300 0.089 0.000 1.012 190 D CA 0.572 54.595 54.000 0.037 0.000 0.905 190 D CB -0.865 39.941 40.800 0.010 0.000 0.895 190 D HN 0.073 nan 8.370 nan 0.000 0.532 191 D N -0.076 120.394 120.400 0.117 0.000 2.350 191 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 191 D C 0.062 176.488 176.300 0.210 0.000 1.031 191 D CA 0.139 54.272 54.000 0.222 0.000 0.861 191 D CB 0.028 40.952 40.800 0.207 0.000 0.926 191 D HN 0.029 nan 8.370 nan 0.000 0.520 192 S N 0.816 116.587 115.700 0.118 0.000 2.575 192 S HA 0.390 4.860 4.470 -0.000 0.000 0.295 192 S C 0.406 175.070 174.600 0.107 0.000 1.267 192 S CA 0.002 58.261 58.200 0.099 0.000 1.074 192 S CB 0.665 63.895 63.200 0.050 0.000 0.829 192 S HN 0.403 nan 8.310 nan 0.000 0.497 193 A N 2.970 125.875 122.820 0.141 0.000 2.437 193 A HA 0.492 4.812 4.320 -0.000 0.000 0.296 193 A C -1.149 176.473 177.584 0.064 0.000 0.974 193 A CA -0.720 51.340 52.037 0.038 0.000 0.592 193 A CB 0.282 19.217 19.000 -0.109 0.000 1.405 193 A HN 0.557 nan 8.150 nan 0.000 0.478 194 V N 0.860 120.717 119.914 -0.094 0.000 2.546 194 V HA 0.532 4.652 4.120 -0.000 0.000 0.284 194 V C -1.120 174.766 176.094 -0.347 0.000 1.050 194 V CA 0.164 62.357 62.300 -0.178 0.000 0.981 194 V CB 0.981 32.633 31.823 -0.285 0.000 0.990 194 V HN 0.671 nan 8.190 nan 0.000 0.474 195 Y N 4.772 124.844 120.300 -0.381 0.000 2.364 195 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 195 Y C -0.416 175.329 175.900 -0.258 0.000 0.975 195 Y CA -0.671 57.285 58.100 -0.240 0.000 1.089 195 Y CB 1.535 39.901 38.460 -0.157 0.000 1.192 195 Y HN 0.528 nan 8.280 nan 0.000 0.454 196 Y N 1.107 121.517 120.300 0.182 0.000 2.562 196 Y HA 0.701 5.251 4.550 -0.000 0.000 0.343 196 Y C 0.132 175.988 175.900 -0.075 0.000 1.025 196 Y CA -1.317 56.800 58.100 0.028 0.000 1.082 196 Y CB 1.463 39.869 38.460 -0.089 0.000 1.264 196 Y HN 0.670 nan 8.280 nan 0.000 0.478 197 C N -0.094 119.022 119.300 -0.307 0.000 3.256 197 C HA 1.064 5.524 4.460 -0.000 0.000 0.361 197 C C -0.432 174.167 174.990 -0.652 0.000 1.665 197 C CA -1.218 57.330 59.018 -0.784 0.000 1.445 197 C CB 1.245 28.227 27.740 -1.263 0.000 2.144 197 C HN 1.156 nan 8.230 nan 0.000 0.448 198 A N 0.354 122.968 122.820 -0.343 0.000 2.601 198 A HA 0.670 4.990 4.320 -0.000 0.000 0.303 198 A C -1.243 176.819 177.584 0.797 0.000 1.004 198 A CA -0.471 51.671 52.037 0.176 0.000 0.742 198 A CB 0.641 19.556 19.000 -0.142 0.000 1.250 198 A HN 1.046 nan 8.150 nan 0.000 0.406 199 R N 1.109 122.064 120.500 0.760 0.000 2.407 199 R HA 0.644 4.984 4.340 -0.000 0.000 0.303 199 R C -0.007 176.478 176.300 0.308 0.000 0.981 199 R CA 0.159 56.379 56.100 0.200 0.000 0.905 199 R CB 1.672 31.565 30.300 -0.679 0.000 1.099 199 R HN 1.356 nan 8.270 nan 0.000 0.459 200 G N 2.528 111.532 108.800 0.339 0.000 2.728 200 G HA2 0.142 4.102 3.960 -0.000 0.000 0.296 200 G HA3 0.142 4.102 3.960 -0.000 0.000 0.296 200 G C -0.742 174.363 174.900 0.342 0.000 1.401 200 G CA -0.435 44.868 45.100 0.339 0.000 1.007 200 G HN 0.706 nan 8.290 nan 0.000 0.527 201 D N 1.591 122.134 120.400 0.239 0.000 2.999 201 D HA 0.059 4.699 4.640 -0.000 0.000 0.273 201 D C 1.102 177.559 176.300 0.262 0.000 1.485 201 D CA 0.163 54.378 54.000 0.358 0.000 1.101 201 D CB 0.259 41.305 40.800 0.409 0.000 1.109 201 D HN 0.446 nan 8.370 nan 0.000 0.368 202 W N 1.860 123.131 121.300 -0.048 0.000 3.008 202 W HA 0.225 4.885 4.660 -0.000 0.000 0.355 202 W C -0.447 175.949 176.519 -0.204 0.000 1.095 202 W CA 0.024 57.307 57.345 -0.104 0.000 1.738 202 W CB 0.572 29.988 29.460 -0.073 0.000 1.091 202 W HN 0.141 nan 8.180 nan 0.000 0.574 203 N N -1.052 117.515 118.700 -0.220 0.000 3.364 203 N HA 0.198 4.938 4.740 -0.000 0.000 0.294 203 N C -1.851 173.306 175.510 -0.590 0.000 1.562 203 N CA -0.675 52.083 53.050 -0.487 0.000 0.862 203 N CB 0.163 38.504 38.487 -0.244 0.000 1.691 203 N HN -0.273 nan 8.380 nan 0.000 0.572 204 F N 1.619 121.566 119.950 -0.005 0.000 2.308 204 F HA 0.259 4.786 4.527 -0.000 0.000 0.370 204 F C 0.754 176.525 175.800 -0.048 0.000 1.100 204 F CA -1.082 56.935 58.000 0.028 0.000 1.108 204 F CB 0.716 39.752 39.000 0.059 0.000 1.293 204 F HN 0.491 nan 8.300 nan 0.000 0.478 205 D N 0.794 121.173 120.400 -0.036 0.000 2.333 205 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 205 D C 0.259 176.264 176.300 -0.492 0.000 0.984 205 D CA 0.619 54.397 54.000 -0.371 0.000 0.873 205 D CB -0.038 40.396 40.800 -0.610 0.000 0.935 205 D HN 0.193 nan 8.370 nan 0.000 0.521 206 F N -0.785 119.273 119.950 0.179 0.000 2.746 206 F HA 0.538 5.065 4.527 -0.000 0.000 0.378 206 F C 0.345 176.430 175.800 0.476 0.000 1.165 206 F CA -0.970 57.203 58.000 0.288 0.000 1.089 206 F CB 1.060 40.135 39.000 0.125 0.000 1.439 206 F HN 0.021 nan 8.300 nan 0.000 0.516 207 W N -1.282 120.089 121.300 0.119 0.000 0.441 207 W HA 0.193 4.853 4.660 -0.000 0.000 0.130 207 W C -0.689 175.903 176.519 0.121 0.000 0.585 207 W CA -0.490 56.956 57.345 0.169 0.000 0.189 207 W CB -1.199 28.395 29.460 0.224 0.000 0.654 207 W HN 0.656 nan 8.180 nan 0.000 0.314 208 G N 2.832 111.480 108.800 -0.253 0.000 2.412 208 G HA2 0.631 4.591 3.960 -0.000 0.000 0.318 208 G HA3 0.631 4.591 3.960 -0.000 0.000 0.318 208 G C -1.205 173.736 174.900 0.068 0.000 1.146 208 G CA -0.745 44.222 45.100 -0.222 0.000 0.882 208 G HN -0.139 nan 8.290 nan 0.000 0.501 209 P HA 0.266 nan 4.420 nan 0.000 0.267 209 P C 0.805 178.223 177.300 0.196 0.000 1.289 209 P CA 0.734 63.923 63.100 0.148 0.000 0.866 209 P CB 0.959 32.710 31.700 0.084 0.000 1.309 210 G N -0.777 108.103 108.800 0.133 0.000 2.483 210 G HA2 0.135 4.095 3.960 -0.000 0.000 0.521 210 G HA3 0.135 4.095 3.960 -0.000 0.000 0.521 210 G C -1.188 173.659 174.900 -0.089 0.000 1.278 210 G CA -0.235 44.763 45.100 -0.171 0.000 0.965 210 G HN 0.341 nan 8.290 nan 0.000 0.504 211 T N -1.278 113.204 114.554 -0.120 0.000 3.964 211 T HA 0.395 4.745 4.350 -0.000 0.000 0.321 211 T C -0.719 173.954 174.700 -0.045 0.000 0.736 211 T CA 0.553 62.622 62.100 -0.052 0.000 0.946 211 T CB -0.039 68.814 68.868 -0.025 0.000 1.276 211 T HN 1.675 nan 8.240 nan 0.000 0.454 212 M N 6.069 125.647 119.600 -0.037 0.000 2.146 212 M HA 0.615 5.095 4.480 -0.000 0.000 0.352 212 M C -0.774 175.513 176.300 -0.021 0.000 1.343 212 M CA -0.048 55.245 55.300 -0.013 0.000 1.115 212 M CB 0.556 33.147 32.600 -0.014 0.000 1.657 212 M HN 0.400 nan 8.290 nan 0.000 0.471 213 V N 4.987 124.902 119.914 0.002 0.000 2.472 213 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 213 V C -0.184 175.910 176.094 -0.001 0.000 1.037 213 V CA -0.536 61.731 62.300 -0.055 0.000 0.908 213 V CB 1.826 33.541 31.823 -0.180 0.000 0.985 213 V HN 0.865 nan 8.190 nan 0.000 0.454 214 T N 3.833 118.374 114.554 -0.021 0.000 2.906 214 T HA 0.401 4.751 4.350 -0.000 0.000 0.302 214 T C -0.491 174.201 174.700 -0.012 0.000 1.002 214 T CA -0.381 61.717 62.100 -0.004 0.000 0.988 214 T CB 1.344 70.208 68.868 -0.006 0.000 0.972 214 T HN 0.292 nan 8.240 nan 0.000 0.447 215 V N 3.380 123.292 119.914 -0.002 0.000 2.334 215 V HA 0.690 4.810 4.120 -0.000 0.000 0.267 215 V C 0.317 176.408 176.094 -0.005 0.000 1.040 215 V CA -0.098 62.197 62.300 -0.008 0.000 0.866 215 V CB 0.760 32.582 31.823 -0.001 0.000 1.019 215 V HN 0.934 nan 8.190 nan 0.000 0.468 216 S N 0.000 115.694 115.700 -0.010 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 216 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517