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 3iy4_1_B DATA FIRST_RESID 112 DATA SEQUENCE SGPELKKPGE TVKISCKASG YTFTNYGMNW VKQAPGEGLK WMGWINTSSG DATA SEQUENCE KATYADDFKG RFAFSLKPSA STAYLQINNL KNEDMATYFC ARLGYRSYFD DATA SEQUENCE FWGQGTTLTV S 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 112 S HA 0.000 nan 4.470 nan 0.000 0.327 112 S C 0.000 174.588 174.600 -0.020 0.000 1.055 112 S CA 0.000 58.206 58.200 0.009 0.000 1.107 112 S CB 0.000 63.212 63.200 0.019 0.000 0.593 113 G N 0.477 109.253 108.800 -0.041 0.000 2.157 113 G HA2 -0.132 3.828 3.960 0.000 0.000 0.239 113 G HA3 -0.132 3.828 3.960 0.000 0.000 0.239 113 G C -1.317 173.508 174.900 -0.124 0.000 0.982 113 G CA 0.278 45.329 45.100 -0.082 0.000 0.650 113 G HN 0.843 nan 8.290 nan 0.000 0.527 114 P HA 0.613 nan 4.420 nan 0.000 0.333 114 P C 0.217 177.461 177.300 -0.094 0.000 1.315 114 P CA 0.475 63.498 63.100 -0.127 0.000 0.746 114 P CB 1.178 32.814 31.700 -0.106 0.000 1.575 115 E N -3.545 116.608 120.200 -0.077 0.000 6.034 115 E HA -0.063 4.287 4.350 0.000 0.000 0.553 115 E C -1.115 175.456 176.600 -0.049 0.000 1.578 115 E CA -0.618 55.749 56.400 -0.054 0.000 3.050 115 E CB -1.414 28.257 29.700 -0.048 0.000 0.781 115 E HN 0.322 nan 8.360 nan 0.000 0.262 116 L N 1.628 122.829 121.223 -0.036 0.000 2.326 116 L HA 0.596 4.936 4.340 0.000 0.000 0.278 116 L C -0.076 176.774 176.870 -0.033 0.000 1.092 116 L CA 0.499 55.323 54.840 -0.027 0.000 0.810 116 L CB 0.467 42.515 42.059 -0.018 0.000 1.153 116 L HN 0.538 nan 8.230 nan 0.000 0.439 117 K N 3.746 124.129 120.400 -0.029 0.000 2.502 117 K HA 0.441 4.761 4.320 0.000 0.000 0.257 117 K C -1.090 175.499 176.600 -0.017 0.000 0.938 117 K CA -0.870 55.398 56.287 -0.031 0.000 0.819 117 K CB 1.603 34.076 32.500 -0.044 0.000 1.333 117 K HN 0.616 nan 8.250 nan 0.000 0.434 118 K N 2.447 122.838 120.400 -0.016 0.000 2.185 118 K HA 0.338 4.658 4.320 0.000 0.000 0.271 118 K C -2.793 173.804 176.600 -0.006 0.000 1.013 118 K CA -2.055 54.226 56.287 -0.009 0.000 0.943 118 K CB 0.589 33.083 32.500 -0.010 0.000 0.998 118 K HN 0.258 nan 8.250 nan 0.000 0.468 119 P HA -0.037 nan 4.420 nan 0.000 0.258 119 P C 0.649 177.949 177.300 0.001 0.000 1.172 119 P CA 1.370 64.472 63.100 0.004 0.000 0.762 119 P CB 0.126 31.828 31.700 0.003 0.000 0.764 120 G N 1.684 110.487 108.800 0.005 0.000 2.213 120 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 120 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 120 G C 0.380 175.278 174.900 -0.003 0.000 0.992 120 G CA -0.405 44.697 45.100 0.002 0.000 0.632 120 G HN 0.478 nan 8.290 nan 0.000 0.511 121 E N 0.951 121.146 120.200 -0.009 0.000 2.570 121 E HA 0.326 4.676 4.350 0.000 0.000 0.263 121 E C 1.004 177.586 176.600 -0.028 0.000 1.390 121 E CA 1.038 57.425 56.400 -0.022 0.000 1.115 121 E CB -0.023 29.660 29.700 -0.029 0.000 0.970 121 E HN 0.693 nan 8.360 nan 0.000 0.545 122 T N -2.707 111.818 114.554 -0.048 0.000 2.895 122 T HA 0.599 4.949 4.350 0.000 0.000 0.283 122 T C -0.361 174.271 174.700 -0.114 0.000 1.014 122 T CA -0.812 61.243 62.100 -0.074 0.000 1.037 122 T CB 1.433 70.260 68.868 -0.069 0.000 1.006 122 T HN 0.201 nan 8.240 nan 0.000 0.468 123 V N 1.446 121.260 119.914 -0.167 0.000 3.048 123 V HA 0.730 4.850 4.120 0.000 0.000 0.303 123 V C -1.533 174.409 176.094 -0.253 0.000 1.214 123 V CA -0.974 61.204 62.300 -0.203 0.000 0.984 123 V CB 2.425 34.107 31.823 -0.235 0.000 1.054 123 V HN 1.184 nan 8.190 nan 0.000 0.430 124 K N 5.372 125.638 120.400 -0.223 0.000 2.463 124 K HA 0.660 4.980 4.320 0.000 0.000 0.255 124 K C -1.401 175.078 176.600 -0.200 0.000 0.942 124 K CA -0.547 55.606 56.287 -0.223 0.000 0.814 124 K CB 1.604 33.993 32.500 -0.184 0.000 1.122 124 K HN 0.666 nan 8.250 nan 0.000 0.425 125 I N 2.313 122.720 120.570 -0.272 0.000 2.488 125 I HA 0.247 4.417 4.170 0.000 0.000 0.299 125 I C -0.008 176.117 176.117 0.013 0.000 0.984 125 I CA -0.236 60.899 61.300 -0.275 0.000 1.250 125 I CB 2.026 39.647 38.000 -0.632 0.000 1.389 125 I HN 0.623 nan 8.210 nan 0.000 0.488 126 S N 2.932 118.720 115.700 0.147 0.000 2.751 126 S HA 0.597 5.067 4.470 0.000 0.000 0.310 126 S C -1.382 173.405 174.600 0.312 0.000 1.128 126 S CA -0.573 57.803 58.200 0.295 0.000 0.931 126 S CB 2.123 65.476 63.200 0.255 0.000 1.177 126 S HN 0.723 nan 8.310 nan 0.000 0.530 127 C N 2.164 121.570 119.300 0.175 0.000 2.887 127 C HA 0.432 4.892 4.460 0.000 0.000 0.379 127 C C -1.487 173.520 174.990 0.028 0.000 1.064 127 C CA -0.738 58.324 59.018 0.073 0.000 1.282 127 C CB -0.430 27.303 27.740 -0.013 0.000 1.749 127 C HN 0.869 nan 8.230 nan 0.000 0.489 128 K N 4.164 124.600 120.400 0.061 0.000 2.262 128 K HA 0.645 4.965 4.320 0.000 0.000 0.282 128 K C 0.139 176.930 176.600 0.318 0.000 1.066 128 K CA 0.056 56.390 56.287 0.080 0.000 0.901 128 K CB 1.612 34.138 32.500 0.043 0.000 1.089 128 K HN 0.769 nan 8.250 nan 0.000 0.476 129 A N 2.063 125.028 122.820 0.242 0.000 2.312 129 A HA 0.642 4.962 4.320 0.000 0.000 0.328 129 A C -0.439 177.221 177.584 0.127 0.000 1.158 129 A CA -0.444 51.781 52.037 0.314 0.000 0.821 129 A CB 1.474 20.604 19.000 0.217 0.000 1.170 129 A HN 0.559 nan 8.150 nan 0.000 0.490 130 S N -0.664 115.156 115.700 0.199 0.000 2.552 130 S HA 0.623 5.093 4.470 0.000 0.000 0.272 130 S C 0.096 174.849 174.600 0.255 0.000 1.150 130 S CA 0.652 58.940 58.200 0.147 0.000 0.849 130 S CB 1.134 64.398 63.200 0.107 0.000 1.113 130 S HN 2.538 nan 8.310 nan 0.000 0.458 131 G N 1.216 110.140 108.800 0.206 0.000 2.485 131 G HA2 0.052 4.012 3.960 0.000 0.000 0.181 131 G HA3 0.052 4.012 3.960 0.000 0.000 0.181 131 G C -0.521 174.503 174.900 0.208 0.000 0.999 131 G CA 0.530 45.734 45.100 0.173 0.000 0.721 131 G HN 1.890 nan 8.290 nan 0.000 0.486 132 Y N -0.477 119.815 120.300 -0.014 0.000 2.750 132 Y HA 0.736 5.286 4.550 0.000 0.000 0.335 132 Y C -0.684 175.222 175.900 0.010 0.000 1.252 132 Y CA -0.832 57.264 58.100 -0.007 0.000 1.064 132 Y CB 0.508 38.953 38.460 -0.024 0.000 1.321 132 Y HN 0.115 nan 8.280 nan 0.000 0.451 133 T N 3.186 117.563 114.554 -0.295 0.000 2.743 133 T HA 0.171 4.521 4.350 0.000 0.000 0.293 133 T C 0.154 174.570 174.700 -0.474 0.000 0.945 133 T CA -0.244 61.659 62.100 -0.328 0.000 1.030 133 T CB 0.376 69.171 68.868 -0.122 0.000 0.912 133 T HN 0.616 nan 8.240 nan 0.000 0.483 134 F N 3.062 122.651 119.950 -0.601 0.000 2.546 134 F HA -0.008 4.519 4.527 0.000 0.000 0.298 134 F C 2.166 177.856 175.800 -0.184 0.000 1.120 134 F CA 0.918 58.647 58.000 -0.453 0.000 1.456 134 F CB 0.053 38.861 39.000 -0.319 0.000 1.088 134 F HN 0.552 nan 8.300 nan 0.000 0.572 135 T N -0.802 113.617 114.554 -0.225 0.000 3.105 135 T HA 0.097 4.447 4.350 0.000 0.000 0.253 135 T C 1.276 175.839 174.700 -0.228 0.000 1.047 135 T CA 0.294 62.240 62.100 -0.256 0.000 0.944 135 T CB -0.396 68.387 68.868 -0.142 0.000 1.016 135 T HN 0.163 nan 8.240 nan 0.000 0.544 136 N N 0.113 118.692 118.700 -0.202 0.000 2.220 136 N HA 0.191 4.931 4.740 0.000 0.000 0.195 136 N C -0.968 174.281 175.510 -0.434 0.000 1.123 136 N CA 0.192 53.064 53.050 -0.296 0.000 0.874 136 N CB 0.696 38.995 38.487 -0.315 0.000 0.995 136 N HN 0.385 nan 8.380 nan 0.000 0.498 137 Y N -0.611 119.616 120.300 -0.122 0.000 2.581 137 Y HA 0.597 5.147 4.550 0.000 0.000 0.345 137 Y C 0.873 176.656 175.900 -0.195 0.000 1.036 137 Y CA -1.217 56.806 58.100 -0.129 0.000 1.042 137 Y CB 1.315 39.708 38.460 -0.111 0.000 1.289 137 Y HN -0.175 nan 8.280 nan 0.000 0.471 138 G N 0.785 109.604 108.800 0.031 0.000 2.532 138 G HA2 0.729 4.689 3.960 0.000 0.000 0.291 138 G HA3 0.729 4.689 3.960 0.000 0.000 0.291 138 G C -1.121 173.707 174.900 -0.120 0.000 1.349 138 G CA -0.732 44.282 45.100 -0.143 0.000 1.038 138 G HN 0.453 nan 8.290 nan 0.000 0.518 139 M N -0.506 118.978 119.600 -0.194 0.000 2.603 139 M HA 0.300 4.780 4.480 0.000 0.000 0.275 139 M C -1.677 174.541 176.300 -0.138 0.000 1.226 139 M CA -0.637 54.589 55.300 -0.124 0.000 0.870 139 M CB 2.821 35.393 32.600 -0.048 0.000 1.716 139 M HN 0.520 nan 8.290 nan 0.000 0.482 140 N N 0.671 119.184 118.700 -0.312 0.000 2.287 140 N HA 0.407 5.147 4.740 0.000 0.000 0.289 140 N C -2.214 173.061 175.510 -0.392 0.000 1.066 140 N CA -0.522 52.364 53.050 -0.272 0.000 0.841 140 N CB 2.271 40.521 38.487 -0.394 0.000 1.599 140 N HN 0.549 nan 8.380 nan 0.000 0.476 141 W N 1.595 122.765 121.300 -0.216 0.000 2.349 141 W HA 0.519 5.179 4.660 0.000 0.000 0.309 141 W C -0.309 176.158 176.519 -0.086 0.000 1.083 141 W CA -0.547 56.705 57.345 -0.155 0.000 1.224 141 W CB 1.273 30.574 29.460 -0.265 0.000 1.256 141 W HN 0.021 nan 8.180 nan 0.000 0.461 142 V N 4.856 124.925 119.914 0.258 0.000 2.588 142 V HA 0.425 4.545 4.120 0.000 0.000 0.304 142 V C -0.144 176.032 176.094 0.137 0.000 1.042 142 V CA -1.304 61.118 62.300 0.203 0.000 0.877 142 V CB 1.677 33.650 31.823 0.249 0.000 0.996 142 V HN 0.488 nan 8.190 nan 0.000 0.425 143 K N 3.509 123.875 120.400 -0.056 0.000 2.238 143 K HA 0.808 5.128 4.320 0.000 0.000 0.239 143 K C -0.957 175.625 176.600 -0.030 0.000 0.987 143 K CA -0.940 55.179 56.287 -0.280 0.000 0.857 143 K CB 2.572 34.529 32.500 -0.905 0.000 1.154 143 K HN 0.562 nan 8.250 nan 0.000 0.439 144 Q N 1.017 120.798 119.800 -0.031 0.000 2.290 144 Q HA 0.444 4.784 4.340 0.000 0.000 0.269 144 Q C -1.437 174.576 176.000 0.023 0.000 1.016 144 Q CA -0.637 55.215 55.803 0.081 0.000 0.754 144 Q CB 2.077 30.958 28.738 0.238 0.000 1.247 144 Q HN 0.826 nan 8.270 nan 0.000 0.451 145 A N 4.474 127.314 122.820 0.034 0.000 2.287 145 A HA 0.488 4.808 4.320 0.000 0.000 0.273 145 A C -1.754 175.857 177.584 0.045 0.000 1.091 145 A CA -1.187 50.871 52.037 0.036 0.000 0.817 145 A CB -0.063 18.962 19.000 0.043 0.000 1.069 145 A HN 0.750 nan 8.150 nan 0.000 0.492 146 P HA -0.099 nan 4.420 nan 0.000 0.219 146 P C 1.098 178.423 177.300 0.040 0.000 1.146 146 P CA 1.820 64.944 63.100 0.041 0.000 0.808 146 P CB -0.053 31.669 31.700 0.037 0.000 0.779 147 G N -0.438 108.386 108.800 0.040 0.000 3.327 147 G HA2 0.008 3.968 3.960 0.000 0.000 0.240 147 G HA3 0.008 3.968 3.960 0.000 0.000 0.240 147 G C 0.246 175.171 174.900 0.042 0.000 1.222 147 G CA -0.148 44.974 45.100 0.037 0.000 0.871 147 G HN 0.241 nan 8.290 nan 0.000 0.525 148 E N -2.239 117.991 120.200 0.051 0.000 3.801 148 E HA -0.158 4.192 4.350 0.000 0.000 0.319 148 E C 1.103 177.741 176.600 0.064 0.000 0.784 148 E CA 0.219 56.654 56.400 0.059 0.000 1.183 148 E CB -1.599 28.131 29.700 0.050 0.000 1.601 148 E HN 0.525 nan 8.360 nan 0.000 0.441 149 G N 0.860 109.697 108.800 0.060 0.000 2.415 149 G HA2 0.501 4.461 3.960 0.000 0.000 0.269 149 G HA3 0.501 4.461 3.960 0.000 0.000 0.269 149 G C -0.129 174.819 174.900 0.080 0.000 1.209 149 G CA -0.466 44.673 45.100 0.065 0.000 0.835 149 G HN 0.013 nan 8.290 nan 0.000 0.534 150 L N 1.519 122.798 121.223 0.093 0.000 2.309 150 L HA 0.504 4.844 4.340 0.000 0.000 0.282 150 L C 0.221 177.170 176.870 0.132 0.000 1.036 150 L CA -0.534 54.376 54.840 0.117 0.000 0.806 150 L CB 1.687 43.821 42.059 0.125 0.000 1.220 150 L HN 0.426 nan 8.230 nan 0.000 0.429 151 K N 2.133 122.616 120.400 0.138 0.000 2.422 151 K HA 0.271 4.591 4.320 0.000 0.000 0.251 151 K C -1.512 175.228 176.600 0.234 0.000 0.933 151 K CA -0.715 55.683 56.287 0.184 0.000 0.798 151 K CB 2.432 35.033 32.500 0.169 0.000 1.238 151 K HN 0.385 nan 8.250 nan 0.000 0.428 152 W N 5.018 126.390 121.300 0.120 0.000 2.311 152 W HA 0.185 4.845 4.660 0.000 0.000 0.310 152 W C 0.597 177.201 176.519 0.141 0.000 1.274 152 W CA -0.224 57.194 57.345 0.121 0.000 1.215 152 W CB 0.779 30.311 29.460 0.119 0.000 1.227 152 W HN 0.702 nan 8.180 nan 0.000 0.523 153 M N 4.443 123.799 119.600 -0.406 0.000 2.556 153 M HA 0.396 4.876 4.480 0.000 0.000 0.259 153 M C 0.570 176.402 176.300 -0.780 0.000 1.175 153 M CA 1.371 56.359 55.300 -0.519 0.000 1.202 153 M CB 0.239 32.667 32.600 -0.286 0.000 1.298 153 M HN 0.503 nan 8.290 nan 0.000 0.492 154 G N -0.710 107.605 108.800 -0.809 0.000 2.703 154 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 154 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 154 G C -2.840 171.918 174.900 -0.237 0.000 1.451 154 G CA -0.520 44.160 45.100 -0.699 0.000 0.869 154 G HN 0.387 nan 8.290 nan 0.000 0.516 155 W N 1.104 122.392 121.300 -0.021 0.000 2.936 155 W HA 0.859 5.519 4.660 -0.000 0.000 0.338 155 W C -1.092 175.720 176.519 0.488 0.000 1.121 155 W CA -1.003 56.556 57.345 0.356 0.000 1.209 155 W CB 1.793 31.549 29.460 0.493 0.000 1.420 155 W HN 0.530 nan 8.180 nan 0.000 0.516 156 I N 4.542 125.023 120.570 -0.149 0.000 2.800 156 I HA 0.129 4.299 4.170 0.000 0.000 0.294 156 I C -1.396 174.271 176.117 -0.750 0.000 1.538 156 I CA -0.765 60.382 61.300 -0.255 0.000 1.010 156 I CB 1.720 39.320 38.000 -0.666 0.000 1.381 156 I HN 0.420 nan 8.210 nan 0.000 0.462 157 N N 3.491 121.888 118.700 -0.505 0.000 2.444 157 N HA 0.155 4.895 4.740 0.000 0.000 0.271 157 N C 0.741 176.038 175.510 -0.354 0.000 1.069 157 N CA 0.250 53.053 53.050 -0.413 0.000 0.965 157 N CB 1.660 40.030 38.487 -0.195 0.000 1.092 157 N HN 0.731 nan 8.380 nan 0.000 0.476 158 T N -0.060 114.271 114.554 -0.372 0.000 3.113 158 T HA 0.009 4.359 4.350 0.000 0.000 0.263 158 T C 1.345 175.910 174.700 -0.224 0.000 1.143 158 T CA 0.634 62.526 62.100 -0.347 0.000 1.090 158 T CB 0.104 68.711 68.868 -0.434 0.000 0.922 158 T HN 0.335 nan 8.240 nan 0.000 0.521 159 S N 0.834 116.425 115.700 -0.182 0.000 2.468 159 S HA 0.172 4.642 4.470 0.000 0.000 0.226 159 S C 2.083 176.633 174.600 -0.083 0.000 1.051 159 S CA 0.212 58.340 58.200 -0.119 0.000 0.943 159 S CB 0.100 63.236 63.200 -0.106 0.000 0.810 159 S HN 0.501 nan 8.310 nan 0.000 0.509 160 S N -0.220 115.431 115.700 -0.081 0.000 2.512 160 S HA 0.386 4.856 4.470 0.000 0.000 0.216 160 S C 1.254 175.830 174.600 -0.040 0.000 1.006 160 S CA 0.474 58.648 58.200 -0.043 0.000 0.915 160 S CB 0.759 63.947 63.200 -0.020 0.000 0.824 160 S HN 0.672 nan 8.310 nan 0.000 0.497 161 G N 2.133 110.885 108.800 -0.081 0.000 2.137 161 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 161 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 161 G C -0.289 174.591 174.900 -0.033 0.000 1.002 161 G CA -0.188 44.866 45.100 -0.075 0.000 0.702 161 G HN 0.424 nan 8.290 nan 0.000 0.515 162 K N 0.375 120.757 120.400 -0.030 0.000 2.293 162 K HA 0.705 5.025 4.320 0.000 0.000 0.267 162 K C 0.364 177.006 176.600 0.070 0.000 1.010 162 K CA 0.142 56.459 56.287 0.050 0.000 0.875 162 K CB 1.812 34.350 32.500 0.064 0.000 1.106 162 K HN 0.456 nan 8.250 nan 0.000 0.450 163 A N 2.327 125.237 122.820 0.151 0.000 2.313 163 A HA 0.822 5.142 4.320 0.000 0.000 0.323 163 A C -0.491 177.121 177.584 0.047 0.000 1.133 163 A CA -0.478 51.631 52.037 0.121 0.000 0.847 163 A CB 1.391 20.517 19.000 0.210 0.000 1.308 163 A HN 0.579 nan 8.150 nan 0.000 0.475 164 T N -0.584 113.876 114.554 -0.157 0.000 2.868 164 T HA 0.685 5.035 4.350 0.000 0.000 0.306 164 T C -1.751 172.854 174.700 -0.159 0.000 1.224 164 T CA -0.152 61.994 62.100 0.076 0.000 1.012 164 T CB 1.041 70.125 68.868 0.360 0.000 1.221 164 T HN 0.518 nan 8.240 nan 0.000 0.499 165 Y N -0.518 119.941 120.300 0.266 0.000 2.624 165 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 165 Y C 0.100 175.990 175.900 -0.017 0.000 1.155 165 Y CA -1.364 56.644 58.100 -0.154 0.000 1.046 165 Y CB 1.322 39.779 38.460 -0.005 0.000 1.316 165 Y HN 0.919 nan 8.280 nan 0.000 0.457 166 A N 0.430 123.243 122.820 -0.011 0.000 2.249 166 A HA 0.308 4.628 4.320 0.000 0.000 0.281 166 A C 0.655 178.317 177.584 0.130 0.000 1.127 166 A CA -0.090 52.089 52.037 0.236 0.000 0.833 166 A CB 0.115 19.300 19.000 0.309 0.000 1.140 166 A HN 0.860 nan 8.150 nan 0.000 0.502 167 D N -0.274 120.175 120.400 0.082 0.000 2.144 167 D HA -0.154 4.486 4.640 0.000 0.000 0.199 167 D C 1.237 177.461 176.300 -0.128 0.000 0.984 167 D CA 1.607 55.606 54.000 -0.001 0.000 0.834 167 D CB -0.215 40.582 40.800 -0.005 0.000 0.955 167 D HN 0.677 nan 8.370 nan 0.000 0.465 168 D N -0.004 120.273 120.400 -0.205 0.000 2.191 168 D HA -0.227 4.413 4.640 0.000 0.000 0.190 168 D C 1.123 176.880 176.300 -0.904 0.000 1.007 168 D CA 1.217 54.881 54.000 -0.561 0.000 0.865 168 D CB -0.200 40.210 40.800 -0.650 0.000 0.929 168 D HN 0.265 nan 8.370 nan 0.000 0.447 169 F N -1.055 118.719 119.950 -0.293 0.000 2.746 169 F HA 0.305 4.832 4.527 0.000 0.000 0.320 169 F C 0.603 176.190 175.800 -0.355 0.000 1.097 169 F CA -0.787 56.897 58.000 -0.527 0.000 1.195 169 F CB 0.135 38.632 39.000 -0.838 0.000 1.056 169 F HN -0.335 nan 8.300 nan 0.000 0.562 170 K N 1.034 121.362 120.400 -0.120 0.000 2.504 170 K HA 0.269 4.589 4.320 0.000 0.000 0.278 170 K C 1.273 177.789 176.600 -0.141 0.000 1.025 170 K CA 1.336 57.553 56.287 -0.118 0.000 1.093 170 K CB -0.107 32.380 32.500 -0.021 0.000 0.873 170 K HN 0.426 nan 8.250 nan 0.000 0.483 171 G N 3.528 112.220 108.800 -0.180 0.000 2.179 171 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 171 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 171 G C 0.861 175.717 174.900 -0.074 0.000 0.977 171 G CA 0.717 45.754 45.100 -0.106 0.000 0.641 171 G HN 0.663 nan 8.290 nan 0.000 0.533 172 R N -1.659 118.804 120.500 -0.061 0.000 2.350 172 R HA 0.387 4.727 4.340 0.000 0.000 0.199 172 R C 0.310 176.773 176.300 0.272 0.000 0.876 172 R CA 0.012 56.160 56.100 0.079 0.000 1.062 172 R CB 0.350 30.691 30.300 0.068 0.000 1.263 172 R HN 0.220 nan 8.270 nan 0.000 0.641 173 F N 0.941 120.803 119.950 -0.147 0.000 2.397 173 F HA 0.636 5.163 4.527 0.000 0.000 0.331 173 F C 0.105 175.792 175.800 -0.187 0.000 1.090 173 F CA -2.281 55.634 58.000 -0.141 0.000 1.065 173 F CB 1.590 40.526 39.000 -0.106 0.000 1.184 173 F HN -0.062 nan 8.300 nan 0.000 0.499 174 A N 3.598 126.473 122.820 0.092 0.000 2.499 174 A HA 0.514 4.834 4.320 0.000 0.000 0.280 174 A C -1.472 176.341 177.584 0.383 0.000 1.135 174 A CA -0.453 51.722 52.037 0.229 0.000 0.744 174 A CB 0.276 19.343 19.000 0.112 0.000 1.213 174 A HN 0.443 nan 8.150 nan 0.000 0.434 175 F N 2.918 123.095 119.950 0.377 0.000 2.389 175 F HA 0.738 5.265 4.527 0.000 0.000 0.337 175 F C 0.640 176.587 175.800 0.244 0.000 1.112 175 F CA -0.332 57.844 58.000 0.294 0.000 1.192 175 F CB 1.581 40.743 39.000 0.271 0.000 1.185 175 F HN 0.843 nan 8.300 nan 0.000 0.552 176 S N 4.948 120.764 115.700 0.193 0.000 2.611 176 S HA 0.829 5.299 4.470 0.000 0.000 0.268 176 S C -1.617 173.003 174.600 0.034 0.000 1.156 176 S CA -0.816 57.395 58.200 0.018 0.000 0.817 176 S CB 2.064 65.379 63.200 0.191 0.000 1.122 176 S HN 0.944 nan 8.310 nan 0.000 0.466 177 L N -2.220 119.026 121.223 0.037 0.000 2.630 177 L HA 0.956 5.296 4.340 0.000 0.000 0.258 177 L C -1.479 175.482 176.870 0.151 0.000 1.072 177 L CA -0.936 53.962 54.840 0.097 0.000 0.885 177 L CB 0.755 42.855 42.059 0.070 0.000 1.502 177 L HN 0.846 nan 8.230 nan 0.000 0.406 178 K N 1.634 122.145 120.400 0.185 0.000 2.664 178 K HA 0.508 4.828 4.320 0.000 0.000 0.234 178 K C -2.396 174.331 176.600 0.211 0.000 0.980 178 K CA -2.056 54.310 56.287 0.131 0.000 0.996 178 K CB 1.829 34.368 32.500 0.066 0.000 1.190 178 K HN 0.521 nan 8.250 nan 0.000 0.479 179 P HA -0.106 nan 4.420 nan 0.000 0.220 179 P C 0.578 177.962 177.300 0.139 0.000 1.148 179 P CA 1.032 64.287 63.100 0.258 0.000 0.803 179 P CB 0.495 32.228 31.700 0.057 0.000 0.782 180 S N 0.656 116.390 115.700 0.056 0.000 2.371 180 S HA 0.105 4.575 4.470 0.000 0.000 0.221 180 S C 2.220 176.797 174.600 -0.038 0.000 1.036 180 S CA 0.902 59.104 58.200 0.003 0.000 0.965 180 S CB -0.938 62.251 63.200 -0.018 0.000 0.845 180 S HN 0.185 nan 8.310 nan 0.000 0.475 181 A N 0.755 123.536 122.820 -0.066 0.000 2.275 181 A HA 0.516 4.836 4.320 0.000 0.000 0.212 181 A C 0.778 178.213 177.584 -0.248 0.000 1.201 181 A CA 0.078 52.051 52.037 -0.106 0.000 0.843 181 A CB -0.421 18.546 19.000 -0.056 0.000 0.873 181 A HN 0.315 nan 8.150 nan 0.000 0.492 182 S N -0.208 115.252 115.700 -0.399 0.000 3.667 182 S HA -0.118 4.352 4.470 0.000 0.000 0.405 182 S C -0.055 173.860 174.600 -1.142 0.000 0.913 182 S CA 0.925 58.553 58.200 -0.953 0.000 1.288 182 S CB -1.600 61.318 63.200 -0.471 0.000 0.905 182 S HN 0.712 nan 8.310 nan 0.000 0.550 183 T N 1.252 115.045 114.554 -1.268 0.000 2.916 183 T HA 0.710 5.060 4.350 0.000 0.000 0.298 183 T C -0.325 174.006 174.700 -0.616 0.000 1.031 183 T CA 0.268 61.887 62.100 -0.801 0.000 0.993 183 T CB 1.623 70.129 68.868 -0.604 0.000 1.045 183 T HN 0.712 nan 8.240 nan 0.000 0.454 184 A N 3.124 125.756 122.820 -0.315 0.000 2.337 184 A HA 0.859 5.180 4.320 0.000 0.000 0.329 184 A C -1.727 175.881 177.584 0.040 0.000 1.146 184 A CA -0.477 51.567 52.037 0.011 0.000 0.800 184 A CB 0.717 19.881 19.000 0.274 0.000 1.220 184 A HN 0.738 nan 8.150 nan 0.000 0.472 185 Y N 0.348 120.965 120.300 0.528 0.000 2.524 185 Y HA 0.689 5.239 4.550 0.000 0.000 0.344 185 Y C -0.511 175.597 175.900 0.347 0.000 1.012 185 Y CA -1.292 57.026 58.100 0.364 0.000 1.068 185 Y CB 2.133 40.687 38.460 0.155 0.000 1.249 185 Y HN 0.541 nan 8.280 nan 0.000 0.468 186 L N 2.751 123.965 121.223 -0.016 0.000 2.404 186 L HA 0.503 4.843 4.340 0.000 0.000 0.272 186 L C -1.162 175.483 176.870 -0.375 0.000 0.980 186 L CA -0.737 53.831 54.840 -0.454 0.000 0.836 186 L CB 1.750 42.980 42.059 -1.381 0.000 1.238 186 L HN 0.685 nan 8.230 nan 0.000 0.408 187 Q N 4.954 124.602 119.800 -0.254 0.000 2.462 187 Q HA 0.507 4.847 4.340 0.000 0.000 0.247 187 Q C -1.261 174.540 176.000 -0.331 0.000 1.044 187 Q CA -0.021 55.635 55.803 -0.245 0.000 0.803 187 Q CB 0.595 29.265 28.738 -0.113 0.000 1.190 187 Q HN 0.663 nan 8.270 nan 0.000 0.507 188 I N 3.844 124.111 120.570 -0.505 0.000 2.416 188 I HA 0.261 4.431 4.170 0.000 0.000 0.288 188 I C -0.365 175.651 176.117 -0.168 0.000 1.051 188 I CA -0.175 60.755 61.300 -0.617 0.000 1.375 188 I CB 0.602 38.029 38.000 -0.956 0.000 1.407 188 I HN 0.550 nan 8.210 nan 0.000 0.516 189 N N 5.668 124.394 118.700 0.043 0.000 2.225 189 N HA 0.360 5.100 4.740 0.000 0.000 0.298 189 N C -0.650 174.913 175.510 0.088 0.000 1.076 189 N CA -0.801 52.271 53.050 0.037 0.000 0.792 189 N CB 1.307 39.806 38.487 0.020 0.000 1.498 189 N HN 0.407 nan 8.380 nan 0.000 0.474 190 N N -0.376 118.349 118.700 0.042 0.000 2.780 190 N HA -0.163 4.577 4.740 0.000 0.000 0.248 190 N C -0.811 174.734 175.510 0.059 0.000 1.102 190 N CA 0.323 53.394 53.050 0.035 0.000 0.697 190 N CB -1.581 36.919 38.487 0.022 0.000 1.028 190 N HN 0.584 nan 8.380 nan 0.000 0.554 191 L N -0.237 121.030 121.223 0.073 0.000 2.573 191 L HA -0.081 4.259 4.340 0.000 0.000 0.290 191 L C 1.170 178.077 176.870 0.062 0.000 1.247 191 L CA 1.110 56.011 54.840 0.102 0.000 0.876 191 L CB 0.271 42.366 42.059 0.061 0.000 1.123 191 L HN 0.140 nan 8.230 nan 0.000 0.505 192 K N 1.588 122.030 120.400 0.070 0.000 2.306 192 K HA 0.177 4.497 4.320 0.000 0.000 0.236 192 K C 0.701 177.329 176.600 0.046 0.000 1.013 192 K CA -0.889 55.416 56.287 0.030 0.000 0.857 192 K CB 1.040 33.534 32.500 -0.010 0.000 1.214 192 K HN 0.393 nan 8.250 nan 0.000 0.449 193 N N 1.965 120.682 118.700 0.028 0.000 2.223 193 N HA -0.188 4.552 4.740 0.000 0.000 0.185 193 N C 1.060 176.600 175.510 0.051 0.000 1.016 193 N CA 1.583 54.654 53.050 0.034 0.000 0.863 193 N CB 0.192 38.690 38.487 0.019 0.000 0.983 193 N HN 0.694 nan 8.380 nan 0.000 0.429 194 E N -1.101 119.125 120.200 0.043 0.000 2.516 194 E HA -0.080 4.270 4.350 0.000 0.000 0.199 194 E C -0.025 176.648 176.600 0.122 0.000 1.069 194 E CA 0.532 56.965 56.400 0.054 0.000 0.876 194 E CB -0.053 29.652 29.700 0.009 0.000 0.843 194 E HN 0.230 nan 8.360 nan 0.000 0.530 195 D N 0.793 121.297 120.400 0.174 0.000 2.350 195 D HA 0.072 4.712 4.640 0.000 0.000 0.213 195 D C 0.385 176.866 176.300 0.303 0.000 1.031 195 D CA 0.204 54.400 54.000 0.328 0.000 0.861 195 D CB 0.025 41.069 40.800 0.406 0.000 0.926 195 D HN 0.302 nan 8.370 nan 0.000 0.520 196 M N 1.112 120.820 119.600 0.181 0.000 2.290 196 M HA 0.228 4.708 4.480 0.000 0.000 0.356 196 M C 0.255 176.649 176.300 0.156 0.000 1.448 196 M CA 0.589 55.978 55.300 0.148 0.000 0.993 196 M CB 0.399 33.051 32.600 0.087 0.000 1.934 196 M HN -0.020 nan 8.290 nan 0.000 0.461 197 A N 2.461 125.393 122.820 0.187 0.000 2.437 197 A HA 0.441 4.761 4.320 0.000 0.000 0.296 197 A C -0.822 176.822 177.584 0.099 0.000 0.974 197 A CA -0.884 51.203 52.037 0.083 0.000 0.592 197 A CB 0.475 19.445 19.000 -0.050 0.000 1.405 197 A HN 0.522 nan 8.150 nan 0.000 0.478 198 T N 1.012 115.528 114.554 -0.062 0.000 2.856 198 T HA 0.589 4.940 4.350 0.000 0.000 0.292 198 T C -1.315 173.173 174.700 -0.353 0.000 0.980 198 T CA 0.698 62.693 62.100 -0.176 0.000 1.091 198 T CB -0.165 68.536 68.868 -0.278 0.000 0.936 198 T HN 0.349 nan 8.240 nan 0.000 0.503 199 Y N 2.781 122.836 120.300 -0.408 0.000 2.364 199 Y HA 0.599 5.149 4.550 0.000 0.000 0.340 199 Y C -0.406 175.320 175.900 -0.291 0.000 0.975 199 Y CA -1.121 56.829 58.100 -0.251 0.000 1.089 199 Y CB 1.029 39.391 38.460 -0.162 0.000 1.192 199 Y HN 0.526 nan 8.280 nan 0.000 0.454 200 F N 1.444 121.552 119.950 0.262 0.000 2.579 200 F HA 0.744 5.271 4.527 0.000 0.000 0.324 200 F C -0.000 175.830 175.800 0.050 0.000 1.058 200 F CA -1.078 57.001 58.000 0.131 0.000 0.944 200 F CB 1.304 40.332 39.000 0.047 0.000 1.245 200 F HN 0.490 nan 8.300 nan 0.000 0.477 201 C N 0.175 119.395 119.300 -0.133 0.000 3.157 201 C HA 1.046 5.506 4.460 0.000 0.000 0.368 201 C C -0.538 174.229 174.990 -0.372 0.000 1.623 201 C CA -1.365 57.293 59.018 -0.600 0.000 1.530 201 C CB 1.133 28.178 27.740 -1.158 0.000 2.152 201 C HN 1.211 nan 8.230 nan 0.000 0.456 202 A N 0.450 123.182 122.820 -0.146 0.000 2.581 202 A HA 0.648 4.968 4.320 0.000 0.000 0.309 202 A C -1.033 176.733 177.584 0.302 0.000 1.022 202 A CA -0.459 51.711 52.037 0.222 0.000 0.833 202 A CB 0.574 19.601 19.000 0.044 0.000 1.208 202 A HN 1.055 nan 8.150 nan 0.000 0.388 203 R N 2.126 122.731 120.500 0.176 0.000 2.486 203 R HA 0.755 5.095 4.340 0.000 0.000 0.286 203 R C -1.011 175.255 176.300 -0.056 0.000 0.999 203 R CA -0.603 55.364 56.100 -0.221 0.000 0.993 203 R CB 0.999 30.776 30.300 -0.872 0.000 1.084 203 R HN 0.819 nan 8.270 nan 0.000 0.487 204 L N 2.578 123.794 121.223 -0.012 0.000 2.325 204 L HA 0.569 4.909 4.340 0.000 0.000 0.279 204 L C -0.337 176.362 176.870 -0.285 0.000 1.054 204 L CA -0.275 54.662 54.840 0.163 0.000 0.804 204 L CB 1.585 43.810 42.059 0.277 0.000 1.200 204 L HN 0.855 nan 8.230 nan 0.000 0.436 205 G N 2.051 110.502 108.800 -0.581 0.000 2.530 205 G HA2 0.466 4.426 3.960 0.000 0.000 0.316 205 G HA3 0.466 4.426 3.960 0.000 0.000 0.316 205 G C -1.090 173.389 174.900 -0.701 0.000 1.298 205 G CA -0.094 44.520 45.100 -0.811 0.000 0.948 205 G HN 0.741 nan 8.290 nan 0.000 0.486 206 Y N 0.417 120.562 120.300 -0.259 0.000 2.865 206 Y HA -0.334 4.216 4.550 0.000 0.000 0.468 206 Y C 1.434 177.287 175.900 -0.080 0.000 1.177 206 Y CA 2.185 60.238 58.100 -0.078 0.000 2.596 206 Y CB -0.528 37.916 38.460 -0.028 0.000 1.207 206 Y HN 0.743 nan 8.280 nan 0.000 0.627 207 R N 0.457 121.014 120.500 0.094 0.000 2.734 207 R HA 0.551 4.891 4.340 0.000 0.000 0.242 207 R C -0.502 175.789 176.300 -0.015 0.000 1.617 207 R CA 0.595 56.721 56.100 0.044 0.000 1.572 207 R CB 1.170 31.516 30.300 0.077 0.000 1.477 207 R HN 0.522 nan 8.270 nan 0.000 0.707 208 S N 0.086 115.722 115.700 -0.107 0.000 1.972 208 S HA 0.138 4.608 4.470 0.000 0.000 0.236 208 S C -1.044 173.440 174.600 -0.194 0.000 0.881 208 S CA 0.327 58.486 58.200 -0.069 0.000 1.563 208 S CB -0.204 63.026 63.200 0.051 0.000 1.099 208 S HN 0.418 nan 8.310 nan 0.000 0.505 209 Y N -0.716 119.335 120.300 -0.414 0.000 2.900 209 Y HA 0.853 5.403 4.550 0.000 0.000 0.318 209 Y C -1.874 173.362 175.900 -1.106 0.000 1.457 209 Y CA -1.642 55.927 58.100 -0.886 0.000 1.082 209 Y CB 0.366 38.567 38.460 -0.432 0.000 1.419 209 Y HN -0.063 nan 8.280 nan 0.000 0.459 210 F N 1.296 121.297 119.950 0.085 0.000 2.518 210 F HA 0.378 4.905 4.527 0.000 0.000 0.323 210 F C -1.119 174.522 175.800 -0.265 0.000 1.129 210 F CA -1.915 55.961 58.000 -0.207 0.000 0.920 210 F CB 1.373 40.215 39.000 -0.264 0.000 1.160 210 F HN 0.479 nan 8.300 nan 0.000 0.440 211 D N 2.832 123.130 120.400 -0.170 0.000 2.371 211 D HA 0.380 5.020 4.640 0.000 0.000 0.256 211 D C 0.108 176.235 176.300 -0.289 0.000 1.193 211 D CA -0.047 53.843 54.000 -0.184 0.000 0.881 211 D CB 0.066 40.719 40.800 -0.245 0.000 1.143 211 D HN 0.303 nan 8.370 nan 0.000 0.473 212 F N 0.075 120.105 119.950 0.134 0.000 1.422 212 F HA -0.245 4.282 4.527 0.000 0.000 0.095 212 F C 1.283 177.376 175.800 0.488 0.000 0.130 212 F CA 1.475 59.652 58.000 0.294 0.000 0.341 212 F CB -0.380 38.713 39.000 0.155 0.000 1.150 212 F HN 0.862 nan 8.300 nan 0.000 0.649 213 W N -2.573 118.817 121.300 0.149 0.000 0.441 213 W HA 0.295 4.955 4.660 0.000 0.000 0.130 213 W C -0.288 176.322 176.519 0.152 0.000 0.585 213 W CA -0.242 57.201 57.345 0.164 0.000 0.189 213 W CB -1.194 28.303 29.460 0.062 0.000 0.654 213 W HN 0.912 nan 8.180 nan 0.000 0.314 214 G N 1.956 110.629 108.800 -0.212 0.000 2.412 214 G HA2 0.422 4.382 3.960 0.000 0.000 0.318 214 G HA3 0.422 4.382 3.960 0.000 0.000 0.318 214 G C 0.052 175.045 174.900 0.155 0.000 1.146 214 G CA -0.229 44.770 45.100 -0.170 0.000 0.882 214 G HN 0.161 nan 8.290 nan 0.000 0.501 215 Q N 0.201 120.094 119.800 0.155 0.000 2.282 215 Q HA 0.402 4.742 4.340 0.000 0.000 0.206 215 Q C 1.001 177.159 176.000 0.264 0.000 0.878 215 Q CA 0.609 56.542 55.803 0.217 0.000 0.944 215 Q CB 0.090 28.904 28.738 0.128 0.000 1.100 215 Q HN 1.161 nan 8.270 nan 0.000 0.509 216 G N -0.308 108.600 108.800 0.180 0.000 2.466 216 G HA2 -0.103 3.857 3.960 0.000 0.000 0.316 216 G HA3 -0.103 3.857 3.960 0.000 0.000 0.316 216 G C -0.662 174.177 174.900 -0.101 0.000 1.270 216 G CA -0.377 44.606 45.100 -0.195 0.000 0.982 216 G HN 0.190 nan 8.290 nan 0.000 0.506 217 T N -1.040 113.431 114.554 -0.139 0.000 3.964 217 T HA 0.418 4.768 4.350 0.000 0.000 0.321 217 T C -0.450 174.217 174.700 -0.055 0.000 0.736 217 T CA 1.043 63.104 62.100 -0.064 0.000 0.946 217 T CB -0.004 68.842 68.868 -0.036 0.000 1.276 217 T HN 1.790 nan 8.240 nan 0.000 0.454 218 T N 5.025 119.555 114.554 -0.040 0.000 2.752 218 T HA 0.569 4.919 4.350 0.000 0.000 0.295 218 T C -0.036 174.653 174.700 -0.018 0.000 0.923 218 T CA -0.318 61.776 62.100 -0.010 0.000 1.112 218 T CB -0.000 68.865 68.868 -0.005 0.000 0.884 218 T HN 0.560 nan 8.240 nan 0.000 0.525 219 L N 5.780 127.009 121.223 0.010 0.000 2.309 219 L HA 0.665 5.005 4.340 0.000 0.000 0.282 219 L C -0.298 176.583 176.870 0.018 0.000 1.036 219 L CA 0.111 54.924 54.840 -0.045 0.000 0.806 219 L CB 1.906 43.867 42.059 -0.164 0.000 1.220 219 L HN 0.601 nan 8.230 nan 0.000 0.429 220 T N 4.429 118.981 114.554 -0.004 0.000 2.906 220 T HA 0.407 4.757 4.350 0.000 0.000 0.302 220 T C -0.692 174.014 174.700 0.009 0.000 1.002 220 T CA -0.403 61.706 62.100 0.016 0.000 0.988 220 T CB 1.148 70.021 68.868 0.009 0.000 0.972 220 T HN 0.308 nan 8.240 nan 0.000 0.447 221 V N 3.512 123.442 119.914 0.026 0.000 2.339 221 V HA 0.638 4.758 4.120 0.000 0.000 0.261 221 V C 0.366 176.470 176.094 0.016 0.000 1.058 221 V CA -0.006 62.306 62.300 0.020 0.000 0.897 221 V CB 0.564 32.410 31.823 0.038 0.000 1.052 221 V HN 0.937 nan 8.190 nan 0.000 0.480 222 S N 0.000 115.704 115.700 0.007 0.000 2.498 222 S HA 0.000 4.470 4.470 0.000 0.000 0.327 222 S CA 0.000 58.204 58.200 0.007 0.000 1.107 222 S CB 0.000 63.204 63.200 0.007 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517