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 4fap_1_B DATA FIRST_RESID 108 DATA SEQUENCE VAILWHEMWH EGLEEASRLY FGERNVKGMF EVLEPLHAMM ERGPQTLKET DATA SEQUENCE SFNQAYGRDL MEAQEWCRKY MKSGNVKDLT QAWDLYYHVF RRIS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 108 V C 0.000 176.108 176.094 0.024 0.000 1.182 108 V CA 0.000 62.310 62.300 0.017 0.000 1.235 108 V CB 0.000 31.832 31.823 0.014 0.000 1.184 109 A N 5.766 128.599 122.820 0.022 0.000 2.311 109 A HA 0.978 5.297 4.320 -0.002 0.000 0.306 109 A C -0.983 176.620 177.584 0.033 0.000 1.189 109 A CA -0.513 51.541 52.037 0.027 0.000 0.791 109 A CB 1.116 20.126 19.000 0.017 0.000 1.172 109 A HN 1.144 nan 8.150 nan 0.000 0.481 110 I N 2.755 123.357 120.570 0.054 0.000 2.722 110 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 110 I C -1.331 174.854 176.117 0.113 0.000 1.267 110 I CA -0.998 60.340 61.300 0.064 0.000 1.036 110 I CB 1.600 39.631 38.000 0.051 0.000 1.281 110 I HN 0.618 nan 8.210 nan 0.000 0.423 111 L N 6.353 127.644 121.223 0.114 0.000 2.426 111 L HA 0.043 4.382 4.340 -0.002 0.000 0.271 111 L C 0.339 177.376 176.870 0.278 0.000 1.169 111 L CA -0.096 54.854 54.840 0.183 0.000 0.836 111 L CB 0.435 42.594 42.059 0.166 0.000 1.112 111 L HN 0.771 nan 8.230 nan 0.000 0.465 112 W N 1.003 122.258 121.300 -0.074 0.000 2.364 112 W HA -0.138 4.521 4.660 -0.002 0.000 0.281 112 W C 2.447 178.623 176.519 -0.571 0.000 1.219 112 W CA 0.849 57.957 57.345 -0.395 0.000 1.220 112 W CB -0.883 28.150 29.460 -0.713 0.000 1.127 112 W HN 0.670 nan 8.180 nan 0.000 0.556 113 H N -1.041 117.926 119.070 -0.172 0.000 2.326 113 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 113 H C 1.959 177.369 175.328 0.137 0.000 1.081 113 H CA 1.961 58.029 56.048 0.033 0.000 1.334 113 H CB -0.697 29.160 29.762 0.158 0.000 1.385 113 H HN 0.195 nan 8.280 nan 0.000 0.504 114 E N 0.157 120.496 120.200 0.232 0.000 2.072 114 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 114 E C 2.178 178.863 176.600 0.142 0.000 0.982 114 E CA 0.713 57.207 56.400 0.156 0.000 0.803 114 E CB -0.103 29.647 29.700 0.084 0.000 0.755 114 E HN 0.390 nan 8.360 nan 0.000 0.453 115 M N -0.340 119.303 119.600 0.072 0.000 2.149 115 M HA -0.201 4.278 4.480 -0.002 0.000 0.261 115 M C 1.448 177.662 176.300 -0.142 0.000 1.064 115 M CA 1.777 57.034 55.300 -0.071 0.000 1.102 115 M CB -0.070 32.430 32.600 -0.168 0.000 1.369 115 M HN 0.156 nan 8.290 nan 0.000 0.408 116 W N -1.018 120.278 121.300 -0.007 0.000 2.494 116 W HA -0.097 4.561 4.660 -0.003 0.000 0.286 116 W C 2.655 179.279 176.519 0.175 0.000 1.218 116 W CA 1.144 58.512 57.345 0.039 0.000 1.313 116 W CB -0.555 28.953 29.460 0.079 0.000 1.105 116 W HN 0.387 nan 8.180 nan 0.000 0.561 117 H N 0.985 120.285 119.070 0.385 0.000 2.290 117 H HA -0.204 4.352 4.556 -0.001 0.000 0.298 117 H C 1.837 177.399 175.328 0.390 0.000 1.087 117 H CA 2.355 58.660 56.048 0.430 0.000 1.291 117 H CB -0.435 29.474 29.762 0.245 0.000 1.369 117 H HN 0.234 nan 8.280 nan 0.000 0.492 118 E N -0.355 120.128 120.200 0.473 0.000 2.051 118 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 118 E C 2.472 179.140 176.600 0.114 0.000 0.991 118 E CA 0.979 57.557 56.400 0.297 0.000 0.799 118 E CB -0.371 29.441 29.700 0.186 0.000 0.748 118 E HN 0.596 nan 8.360 nan 0.000 0.449 119 G N 1.207 110.026 108.800 0.032 0.000 2.421 119 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 119 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 119 G C 1.573 176.455 174.900 -0.031 0.000 1.171 119 G CA 0.716 45.765 45.100 -0.084 0.000 0.775 119 G HN 0.217 nan 8.290 nan 0.000 0.543 120 L N 0.089 121.345 121.223 0.054 0.000 2.191 120 L HA -0.044 4.295 4.340 -0.002 0.000 0.212 120 L C 2.716 179.571 176.870 -0.025 0.000 1.103 120 L CA 1.250 56.121 54.840 0.051 0.000 0.769 120 L CB -0.267 41.864 42.059 0.120 0.000 0.908 120 L HN 0.367 nan 8.230 nan 0.000 0.438 121 E N 0.107 120.230 120.200 -0.129 0.000 2.046 121 E HA -0.254 4.095 4.350 -0.002 0.000 0.190 121 E C 2.049 178.607 176.600 -0.070 0.000 0.982 121 E CA 0.936 57.219 56.400 -0.194 0.000 0.800 121 E CB 0.209 29.848 29.700 -0.101 0.000 0.756 121 E HN 0.255 nan 8.360 nan 0.000 0.449 122 E N 0.629 120.818 120.200 -0.018 0.000 2.051 122 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 122 E C 1.707 178.311 176.600 0.007 0.000 0.991 122 E CA 1.478 57.872 56.400 -0.009 0.000 0.799 122 E CB -0.391 29.304 29.700 -0.008 0.000 0.748 122 E HN 0.318 nan 8.360 nan 0.000 0.449 123 A N 0.422 123.272 122.820 0.050 0.000 1.851 123 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 123 A C 2.450 180.109 177.584 0.125 0.000 1.195 123 A CA 3.071 55.189 52.037 0.135 0.000 0.622 123 A CB -1.348 17.786 19.000 0.224 0.000 0.831 123 A HN 0.454 nan 8.150 nan 0.000 0.444 124 S N -0.392 115.344 115.700 0.060 0.000 2.400 124 S HA -0.242 4.227 4.470 -0.002 0.000 0.232 124 S C 2.055 176.587 174.600 -0.115 0.000 1.025 124 S CA 1.424 59.425 58.200 -0.333 0.000 0.993 124 S CB -0.522 62.397 63.200 -0.469 0.000 0.808 124 S HN 0.591 nan 8.310 nan 0.000 0.478 125 R N 0.987 121.437 120.500 -0.084 0.000 2.066 125 R HA 0.073 4.412 4.340 -0.002 0.000 0.232 125 R C 2.359 178.619 176.300 -0.066 0.000 1.131 125 R CA 1.475 57.534 56.100 -0.069 0.000 0.955 125 R CB -0.505 29.761 30.300 -0.055 0.000 0.851 125 R HN 0.498 nan 8.270 nan 0.000 0.432 126 L N -0.374 120.820 121.223 -0.049 0.000 2.083 126 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 126 L C 2.402 179.234 176.870 -0.062 0.000 1.083 126 L CA 1.177 55.991 54.840 -0.044 0.000 0.752 126 L CB -0.575 41.472 42.059 -0.020 0.000 0.899 126 L HN 0.243 nan 8.230 nan 0.000 0.433 127 Y N 0.001 120.135 120.300 -0.277 0.000 2.138 127 Y HA -0.131 4.418 4.550 -0.002 0.000 0.286 127 Y C 2.281 177.883 175.900 -0.497 0.000 1.115 127 Y CA 1.030 58.858 58.100 -0.453 0.000 1.105 127 Y CB -0.573 37.475 38.460 -0.686 0.000 1.004 127 Y HN -0.067 nan 8.280 nan 0.000 0.494 128 F N 0.068 119.674 119.950 -0.573 0.000 2.146 128 F HA 0.033 4.559 4.527 -0.002 0.000 0.298 128 F C 2.656 178.227 175.800 -0.381 0.000 1.096 128 F CA 1.567 59.210 58.000 -0.596 0.000 1.275 128 F CB -1.120 37.568 39.000 -0.520 0.000 1.008 128 F HN 0.140 nan 8.300 nan 0.000 0.480 129 G N -0.694 108.047 108.800 -0.098 0.000 2.394 129 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.215 129 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.215 129 G C 1.347 176.184 174.900 -0.105 0.000 1.165 129 G CA 0.499 45.543 45.100 -0.094 0.000 0.784 129 G HN 0.372 nan 8.290 nan 0.000 0.535 130 E N -0.820 119.312 120.200 -0.113 0.000 2.498 130 E HA 0.223 4.571 4.350 -0.002 0.000 0.203 130 E C 0.676 177.212 176.600 -0.106 0.000 1.013 130 E CA -0.480 55.866 56.400 -0.090 0.000 0.927 130 E CB 0.573 30.238 29.700 -0.059 0.000 1.012 130 E HN 0.049 nan 8.360 nan 0.000 0.482 131 R N 0.676 121.065 120.500 -0.184 0.000 3.758 131 R HA -0.178 4.161 4.340 -0.002 0.000 0.299 131 R C -0.450 175.815 176.300 -0.059 0.000 1.182 131 R CA 0.573 56.559 56.100 -0.190 0.000 0.809 131 R CB -2.409 27.811 30.300 -0.132 0.000 1.249 131 R HN 0.050 nan 8.270 nan 0.000 0.497 132 N N 0.028 118.709 118.700 -0.032 0.000 2.801 132 N HA 0.192 4.931 4.740 -0.002 0.000 0.235 132 N C 0.853 176.376 175.510 0.022 0.000 1.069 132 N CA -0.226 52.829 53.050 0.008 0.000 0.946 132 N CB 0.782 39.264 38.487 -0.007 0.000 1.212 132 N HN -0.007 nan 8.380 nan 0.000 0.509 133 V N 2.942 122.878 119.914 0.036 0.000 2.594 133 V HA -0.192 3.926 4.120 -0.002 0.000 0.253 133 V C 2.355 178.319 176.094 -0.216 0.000 1.069 133 V CA 1.445 63.649 62.300 -0.161 0.000 1.082 133 V CB -0.554 31.212 31.823 -0.094 0.000 0.680 133 V HN 0.636 nan 8.190 nan 0.000 0.469 134 K N 1.021 121.424 120.400 0.006 0.000 2.001 134 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 134 K C 2.193 178.837 176.600 0.073 0.000 1.048 134 K CA 1.673 58.026 56.287 0.109 0.000 0.932 134 K CB -0.657 31.906 32.500 0.105 0.000 0.715 134 K HN 0.449 nan 8.250 nan 0.000 0.437 135 G N 1.261 110.075 108.800 0.024 0.000 2.470 135 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.220 135 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.220 135 G C 1.384 176.287 174.900 0.004 0.000 1.121 135 G CA 0.691 45.803 45.100 0.020 0.000 0.766 135 G HN 0.357 nan 8.290 nan 0.000 0.553 136 M N -0.659 118.902 119.600 -0.065 0.000 2.156 136 M HA 0.082 4.561 4.480 -0.002 0.000 0.264 136 M C 1.992 178.272 176.300 -0.033 0.000 1.067 136 M CA 1.299 56.544 55.300 -0.092 0.000 1.131 136 M CB -0.081 32.370 32.600 -0.249 0.000 1.368 136 M HN 0.186 nan 8.290 nan 0.000 0.416 137 F N 1.060 121.039 119.950 0.047 0.000 2.259 137 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 137 F C 2.237 178.057 175.800 0.033 0.000 1.088 137 F CA 1.135 59.165 58.000 0.050 0.000 1.358 137 F CB -0.818 38.216 39.000 0.057 0.000 1.040 137 F HN 0.256 nan 8.300 nan 0.000 0.505 138 E N -0.115 120.206 120.200 0.202 0.000 2.106 138 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 138 E C 2.358 178.991 176.600 0.054 0.000 0.984 138 E CA 1.364 57.829 56.400 0.109 0.000 0.806 138 E CB -0.280 29.464 29.700 0.073 0.000 0.750 138 E HN 0.212 nan 8.360 nan 0.000 0.458 139 V N 1.448 121.383 119.914 0.035 0.000 2.346 139 V HA -0.199 3.920 4.120 -0.002 0.000 0.244 139 V C 2.316 178.371 176.094 -0.064 0.000 1.037 139 V CA 1.214 63.499 62.300 -0.025 0.000 1.029 139 V CB -0.387 31.418 31.823 -0.031 0.000 0.663 139 V HN 0.237 nan 8.190 nan 0.000 0.454 140 L N -0.088 121.131 121.223 -0.006 0.000 2.017 140 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 140 L C 2.564 179.479 176.870 0.074 0.000 1.073 140 L CA 2.020 56.856 54.840 -0.007 0.000 0.745 140 L CB -0.635 41.501 42.059 0.127 0.000 0.894 140 L HN 0.468 nan 8.230 nan 0.000 0.432 141 E N 0.716 121.007 120.200 0.152 0.000 2.072 141 E HA -0.267 4.081 4.350 -0.002 0.000 0.218 141 E C -0.613 176.026 176.600 0.065 0.000 1.051 141 E CA 2.541 59.026 56.400 0.142 0.000 0.880 141 E CB -0.903 28.855 29.700 0.098 0.000 0.783 141 E HN 0.286 nan 8.360 nan 0.000 0.473 142 P HA -0.195 nan 4.420 nan 0.000 0.218 142 P C 1.570 178.785 177.300 -0.141 0.000 1.146 142 P CA 1.399 64.463 63.100 -0.059 0.000 0.820 142 P CB -0.143 31.510 31.700 -0.077 0.000 0.778 143 L N -1.252 119.803 121.223 -0.280 0.000 2.056 143 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 143 L C 3.020 179.746 176.870 -0.241 0.000 1.078 143 L CA 1.377 55.874 54.840 -0.571 0.000 0.749 143 L CB -1.166 40.125 42.059 -1.280 0.000 0.901 143 L HN 0.074 nan 8.230 nan 0.000 0.433 144 H N -0.290 118.816 119.070 0.060 0.000 2.389 144 H HA -0.042 4.513 4.556 -0.002 0.000 0.299 144 H C 2.276 177.650 175.328 0.077 0.000 1.081 144 H CA 1.372 57.535 56.048 0.192 0.000 1.345 144 H CB -0.002 29.878 29.762 0.197 0.000 1.393 144 H HN 0.336 nan 8.280 nan 0.000 0.520 145 A N 1.130 124.038 122.820 0.146 0.000 1.902 145 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 145 A C 2.586 180.203 177.584 0.056 0.000 1.181 145 A CA 1.580 53.667 52.037 0.083 0.000 0.623 145 A CB -0.676 18.353 19.000 0.049 0.000 0.818 145 A HN 0.344 nan 8.150 nan 0.000 0.443 146 M N -1.049 118.551 119.600 0.000 0.000 2.117 146 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 146 M C 1.981 178.292 176.300 0.020 0.000 1.065 146 M CA 1.688 56.985 55.300 -0.005 0.000 1.114 146 M CB -0.251 32.281 32.600 -0.113 0.000 1.361 146 M HN 0.354 nan 8.290 nan 0.000 0.408 147 M N -0.373 119.185 119.600 -0.070 0.000 2.149 147 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 147 M C 1.859 178.249 176.300 0.149 0.000 1.064 147 M CA 1.741 57.019 55.300 -0.037 0.000 1.102 147 M CB -1.636 30.994 32.600 0.050 0.000 1.369 147 M HN 0.415 nan 8.290 nan 0.000 0.408 148 E N 0.282 120.559 120.200 0.128 0.000 2.130 148 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 148 E C 2.024 178.705 176.600 0.135 0.000 0.998 148 E CA 1.015 57.488 56.400 0.121 0.000 0.806 148 E CB 0.148 29.905 29.700 0.094 0.000 0.738 148 E HN 0.312 nan 8.360 nan 0.000 0.459 149 R N -0.140 120.451 120.500 0.151 0.000 2.193 149 R HA -0.014 4.325 4.340 -0.002 0.000 0.229 149 R C 1.024 177.442 176.300 0.197 0.000 1.110 149 R CA 0.926 57.121 56.100 0.159 0.000 0.988 149 R CB -0.747 29.652 30.300 0.165 0.000 0.871 149 R HN 0.293 nan 8.270 nan 0.000 0.458 150 G N 1.582 110.550 108.800 0.280 0.000 2.712 150 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.686 150 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.686 150 G C -2.745 172.348 174.900 0.321 0.000 1.321 150 G CA -0.774 44.499 45.100 0.289 0.000 0.813 150 G HN 0.051 nan 8.290 nan 0.000 0.599 151 P HA 0.333 nan 4.420 nan 0.000 0.284 151 P C -0.137 177.114 177.300 -0.082 0.000 1.253 151 P CA -0.140 62.887 63.100 -0.122 0.000 0.800 151 P CB 1.361 32.947 31.700 -0.191 0.000 0.961 152 Q N 0.122 119.836 119.800 -0.144 0.000 2.164 152 Q HA 0.150 4.489 4.340 -0.002 0.000 0.226 152 Q C 0.360 176.301 176.000 -0.099 0.000 0.813 152 Q CA 0.080 55.837 55.803 -0.077 0.000 0.978 152 Q CB 0.877 29.593 28.738 -0.036 0.000 1.149 152 Q HN 0.620 nan 8.270 nan 0.000 0.489 153 T N -4.188 110.270 114.554 -0.159 0.000 2.887 153 T HA 0.439 4.788 4.350 -0.002 0.000 0.292 153 T C 0.794 175.428 174.700 -0.111 0.000 1.087 153 T CA -0.788 61.237 62.100 -0.126 0.000 1.009 153 T CB 0.966 69.748 68.868 -0.144 0.000 1.203 153 T HN -0.034 nan 8.240 nan 0.000 0.518 154 L N 0.332 121.516 121.223 -0.066 0.000 2.056 154 L HA -0.023 4.316 4.340 -0.002 0.000 0.207 154 L C 2.823 179.681 176.870 -0.020 0.000 1.078 154 L CA 1.363 56.181 54.840 -0.038 0.000 0.749 154 L CB -0.475 41.572 42.059 -0.021 0.000 0.901 154 L HN 0.751 nan 8.230 nan 0.000 0.433 155 K N -0.024 120.366 120.400 -0.016 0.000 2.097 155 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 155 K C 1.955 178.604 176.600 0.081 0.000 1.050 155 K CA 1.221 57.557 56.287 0.082 0.000 0.938 155 K CB -0.042 32.512 32.500 0.090 0.000 0.718 155 K HN 0.392 nan 8.250 nan 0.000 0.442 156 E N 0.168 120.245 120.200 -0.206 0.000 2.077 156 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 156 E C 2.030 178.518 176.600 -0.186 0.000 0.989 156 E CA 1.321 57.384 56.400 -0.561 0.000 0.800 156 E CB -0.145 28.745 29.700 -1.351 0.000 0.746 156 E HN 0.203 nan 8.360 nan 0.000 0.452 157 T N 1.022 115.501 114.554 -0.124 0.000 2.652 157 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 157 T C 2.264 176.991 174.700 0.046 0.000 1.039 157 T CA 1.874 63.966 62.100 -0.013 0.000 1.153 157 T CB -0.315 68.539 68.868 -0.022 0.000 0.863 157 T HN 0.294 nan 8.240 nan 0.000 0.428 158 S N 1.232 116.966 115.700 0.056 0.000 2.383 158 S HA -0.093 4.376 4.470 -0.002 0.000 0.227 158 S C 1.862 176.486 174.600 0.040 0.000 1.026 158 S CA 0.883 59.110 58.200 0.045 0.000 0.981 158 S CB -0.962 62.279 63.200 0.068 0.000 0.818 158 S HN 0.496 nan 8.310 nan 0.000 0.472 159 F N 3.656 123.615 119.950 0.015 0.000 2.171 159 F HA -0.070 4.456 4.527 -0.002 0.000 0.300 159 F C 2.315 178.128 175.800 0.021 0.000 1.090 159 F CA 1.651 59.638 58.000 -0.021 0.000 1.293 159 F CB -0.526 38.432 39.000 -0.071 0.000 1.013 159 F HN 0.286 nan 8.300 nan 0.000 0.486 160 N N 0.385 119.204 118.700 0.199 0.000 2.216 160 N HA -0.192 4.547 4.740 -0.002 0.000 0.183 160 N C 1.678 177.149 175.510 -0.067 0.000 1.017 160 N CA 1.526 54.666 53.050 0.149 0.000 0.861 160 N CB -0.171 38.512 38.487 0.328 0.000 0.986 160 N HN 0.536 nan 8.380 nan 0.000 0.428 161 Q N 0.079 119.824 119.800 -0.090 0.000 2.167 161 Q HA 0.004 4.343 4.340 -0.002 0.000 0.202 161 Q C 2.098 177.956 176.000 -0.237 0.000 0.970 161 Q CA 1.401 57.132 55.803 -0.119 0.000 0.855 161 Q CB -0.048 28.639 28.738 -0.085 0.000 0.911 161 Q HN 0.409 nan 8.270 nan 0.000 0.438 162 A N 0.509 123.065 122.820 -0.440 0.000 1.840 162 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 162 A C 1.011 178.134 177.584 -0.767 0.000 1.198 162 A CA 1.051 52.644 52.037 -0.740 0.000 0.608 162 A CB -0.394 17.856 19.000 -1.249 0.000 0.839 162 A HN 0.416 nan 8.150 nan 0.000 0.443 163 Y N -0.169 119.872 120.300 -0.431 0.000 2.584 163 Y HA 0.355 4.904 4.550 -0.003 0.000 0.254 163 Y C 2.133 177.824 175.900 -0.348 0.000 1.177 163 Y CA -0.748 57.092 58.100 -0.434 0.000 1.216 163 Y CB -0.930 37.135 38.460 -0.658 0.000 1.172 163 Y HN 0.241 nan 8.280 nan 0.000 0.529 164 G N 1.204 109.900 108.800 -0.174 0.000 2.514 164 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.217 164 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.217 164 G C 1.828 176.709 174.900 -0.032 0.000 1.198 164 G CA 1.308 46.371 45.100 -0.061 0.000 0.780 164 G HN 0.378 nan 8.290 nan 0.000 0.565 165 R N 0.420 120.901 120.500 -0.031 0.000 2.103 165 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 165 R C 2.255 178.549 176.300 -0.009 0.000 1.132 165 R CA 2.117 58.209 56.100 -0.014 0.000 0.925 165 R CB -0.683 29.610 30.300 -0.011 0.000 0.842 165 R HN 0.259 nan 8.270 nan 0.000 0.430 166 D N 0.740 121.141 120.400 0.001 0.000 2.192 166 D HA -0.247 4.392 4.640 -0.002 0.000 0.189 166 D C 2.062 178.342 176.300 -0.034 0.000 1.007 166 D CA 1.838 55.844 54.000 0.009 0.000 0.859 166 D CB -0.359 40.473 40.800 0.054 0.000 0.936 166 D HN 0.340 nan 8.370 nan 0.000 0.447 167 L N 0.068 121.256 121.223 -0.058 0.000 2.042 167 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 167 L C 2.732 179.654 176.870 0.087 0.000 1.076 167 L CA 0.858 55.684 54.840 -0.024 0.000 0.749 167 L CB -0.317 41.643 42.059 -0.165 0.000 0.893 167 L HN 0.070 nan 8.230 nan 0.000 0.432 168 M N -0.412 119.212 119.600 0.040 0.000 2.117 168 M HA -0.261 4.218 4.480 -0.002 0.000 0.262 168 M C 2.271 178.541 176.300 -0.050 0.000 1.065 168 M CA 1.813 57.117 55.300 0.007 0.000 1.114 168 M CB -0.085 32.517 32.600 0.004 0.000 1.361 168 M HN 0.241 nan 8.290 nan 0.000 0.408 169 E N -0.175 120.003 120.200 -0.037 0.000 2.047 169 E HA -0.191 4.157 4.350 -0.002 0.000 0.191 169 E C 1.808 178.408 176.600 -0.000 0.000 0.987 169 E CA 1.242 57.619 56.400 -0.038 0.000 0.799 169 E CB -0.090 29.626 29.700 0.026 0.000 0.752 169 E HN 0.576 nan 8.360 nan 0.000 0.449 170 A N 1.166 123.950 122.820 -0.060 0.000 1.908 170 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 170 A C 2.150 179.640 177.584 -0.156 0.000 1.181 170 A CA 1.851 53.744 52.037 -0.240 0.000 0.627 170 A CB -0.715 17.777 19.000 -0.846 0.000 0.818 170 A HN 0.451 nan 8.150 nan 0.000 0.445 171 Q N -0.642 119.062 119.800 -0.161 0.000 2.224 171 Q HA -0.199 4.140 4.340 -0.002 0.000 0.203 171 Q C 1.844 177.761 176.000 -0.138 0.000 0.970 171 Q CA 1.594 57.234 55.803 -0.273 0.000 0.865 171 Q CB -0.082 28.267 28.738 -0.648 0.000 0.922 171 Q HN 0.808 nan 8.270 nan 0.000 0.445 172 E N -0.650 119.474 120.200 -0.127 0.000 2.046 172 E HA -0.172 4.177 4.350 -0.002 0.000 0.190 172 E C 1.459 177.996 176.600 -0.106 0.000 0.982 172 E CA 1.035 57.337 56.400 -0.163 0.000 0.800 172 E CB -0.151 29.392 29.700 -0.262 0.000 0.756 172 E HN 0.472 nan 8.360 nan 0.000 0.449 173 W N 0.135 121.387 121.300 -0.079 0.000 2.364 173 W HA -0.217 4.441 4.660 -0.002 0.000 0.281 173 W C 2.257 178.791 176.519 0.025 0.000 1.219 173 W CA 0.159 57.481 57.345 -0.038 0.000 1.220 173 W CB -0.160 29.253 29.460 -0.078 0.000 1.127 173 W HN 0.192 nan 8.180 nan 0.000 0.556 174 C N -0.816 118.629 119.300 0.242 0.000 2.486 174 C HA -0.066 4.393 4.460 -0.002 0.000 0.279 174 C C 2.587 177.704 174.990 0.212 0.000 1.302 174 C CA 0.575 59.764 59.018 0.284 0.000 1.720 174 C CB -1.085 26.835 27.740 0.300 0.000 2.030 174 C HN 0.303 nan 8.230 nan 0.000 0.490 175 R N 1.230 121.771 120.500 0.068 0.000 2.073 175 R HA -0.118 4.220 4.340 -0.002 0.000 0.234 175 R C 2.241 178.557 176.300 0.027 0.000 1.134 175 R CA 1.243 57.337 56.100 -0.009 0.000 0.952 175 R CB -0.285 29.976 30.300 -0.066 0.000 0.850 175 R HN 0.584 nan 8.270 nan 0.000 0.433 176 K N -0.063 120.370 120.400 0.054 0.000 2.044 176 K HA -0.254 4.065 4.320 -0.002 0.000 0.210 176 K C 2.069 178.757 176.600 0.147 0.000 1.049 176 K CA 1.859 58.190 56.287 0.072 0.000 0.927 176 K CB -0.420 32.139 32.500 0.098 0.000 0.713 176 K HN 0.195 nan 8.250 nan 0.000 0.443 177 Y N 1.567 121.944 120.300 0.128 0.000 2.165 177 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 177 Y C 2.082 178.035 175.900 0.087 0.000 1.155 177 Y CA 1.606 59.786 58.100 0.134 0.000 1.164 177 Y CB -0.256 38.315 38.460 0.186 0.000 0.978 177 Y HN -0.019 nan 8.280 nan 0.000 0.513 178 M N -0.056 119.506 119.600 -0.063 0.000 2.267 178 M HA -0.244 4.235 4.480 -0.002 0.000 0.263 178 M C 1.846 178.029 176.300 -0.196 0.000 1.063 178 M CA 1.840 57.023 55.300 -0.196 0.000 1.090 178 M CB -0.212 32.300 32.600 -0.146 0.000 1.392 178 M HN 0.182 nan 8.290 nan 0.000 0.422 179 K N -0.755 119.568 120.400 -0.127 0.000 2.323 179 K HA 0.050 4.369 4.320 -0.002 0.000 0.197 179 K C 1.952 178.497 176.600 -0.090 0.000 1.043 179 K CA 1.297 57.526 56.287 -0.096 0.000 0.997 179 K CB 0.235 32.698 32.500 -0.061 0.000 0.807 179 K HN 0.342 nan 8.250 nan 0.000 0.497 180 S N -0.996 114.648 115.700 -0.093 0.000 2.506 180 S HA 0.146 4.615 4.470 -0.002 0.000 0.219 180 S C 1.454 176.003 174.600 -0.085 0.000 1.031 180 S CA 0.360 58.529 58.200 -0.051 0.000 0.911 180 S CB 0.635 63.852 63.200 0.029 0.000 0.812 180 S HN 0.312 nan 8.310 nan 0.000 0.497 181 G N 2.109 110.760 108.800 -0.250 0.000 2.168 181 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 181 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 181 G C -0.137 174.784 174.900 0.036 0.000 0.997 181 G CA 0.355 45.300 45.100 -0.258 0.000 0.708 181 G HN 0.718 nan 8.290 nan 0.000 0.520 182 N N -0.250 118.540 118.700 0.151 0.000 2.437 182 N HA 0.382 5.121 4.740 -0.002 0.000 0.243 182 N C 1.553 177.291 175.510 0.380 0.000 1.041 182 N CA -0.228 52.964 53.050 0.236 0.000 0.940 182 N CB 0.990 39.584 38.487 0.177 0.000 1.133 182 N HN 0.035 nan 8.380 nan 0.000 0.506 183 V N 3.860 123.964 119.914 0.315 0.000 2.794 183 V HA -0.220 3.899 4.120 -0.002 0.000 0.260 183 V C 1.916 178.077 176.094 0.112 0.000 1.103 183 V CA 1.738 64.158 62.300 0.201 0.000 1.125 183 V CB -0.396 31.519 31.823 0.152 0.000 0.702 183 V HN 0.618 nan 8.190 nan 0.000 0.494 184 K N -0.047 120.427 120.400 0.123 0.000 2.217 184 K HA -0.059 4.260 4.320 -0.002 0.000 0.202 184 K C 1.736 178.342 176.600 0.010 0.000 1.051 184 K CA 1.223 57.544 56.287 0.056 0.000 0.952 184 K CB -0.295 32.238 32.500 0.054 0.000 0.736 184 K HN 0.512 nan 8.250 nan 0.000 0.453 185 D N -0.157 120.323 120.400 0.134 0.000 2.183 185 D HA -0.112 4.527 4.640 -0.002 0.000 0.203 185 D C 1.645 178.013 176.300 0.113 0.000 0.969 185 D CA 0.565 54.688 54.000 0.205 0.000 0.842 185 D CB 0.084 41.163 40.800 0.466 0.000 0.957 185 D HN 0.055 nan 8.370 nan 0.000 0.484 186 L N 1.154 122.400 121.223 0.039 0.000 2.109 186 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 186 L C 2.334 179.204 176.870 0.000 0.000 1.086 186 L CA 1.699 56.471 54.840 -0.113 0.000 0.760 186 L CB -0.983 40.750 42.059 -0.543 0.000 0.910 186 L HN 0.031 nan 8.230 nan 0.000 0.437 187 T N -4.530 110.034 114.554 0.016 0.000 2.995 187 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 187 T C 1.811 176.473 174.700 -0.063 0.000 1.091 187 T CA 0.576 62.738 62.100 0.103 0.000 1.128 187 T CB -0.315 68.606 68.868 0.090 0.000 0.891 187 T HN 0.289 nan 8.240 nan 0.000 0.492 188 Q N 0.928 120.512 119.800 -0.360 0.000 2.167 188 Q HA 0.177 4.516 4.340 -0.002 0.000 0.202 188 Q C 2.624 178.246 176.000 -0.630 0.000 0.970 188 Q CA 1.512 56.853 55.803 -0.770 0.000 0.855 188 Q CB -0.637 26.944 28.738 -1.929 0.000 0.911 188 Q HN 0.737 nan 8.270 nan 0.000 0.438 189 A N -0.700 121.884 122.820 -0.393 0.000 1.854 189 A HA -0.139 4.179 4.320 -0.002 0.000 0.214 189 A C 1.800 179.149 177.584 -0.392 0.000 1.192 189 A CA 0.824 52.642 52.037 -0.365 0.000 0.611 189 A CB -1.125 17.710 19.000 -0.274 0.000 0.832 189 A HN 0.442 nan 8.150 nan 0.000 0.442 190 W N 0.253 121.560 121.300 0.012 0.000 2.424 190 W HA -0.131 4.528 4.660 -0.002 0.000 0.264 190 W C 1.775 178.393 176.519 0.165 0.000 1.229 190 W CA 1.183 58.658 57.345 0.216 0.000 1.208 190 W CB -0.020 29.630 29.460 0.316 0.000 1.127 190 W HN 0.507 nan 8.180 nan 0.000 0.588 191 D N -0.203 120.315 120.400 0.196 0.000 2.183 191 D HA -0.129 4.510 4.640 -0.002 0.000 0.203 191 D C 1.883 178.287 176.300 0.173 0.000 0.969 191 D CA 1.283 55.387 54.000 0.173 0.000 0.842 191 D CB -0.139 40.668 40.800 0.012 0.000 0.957 191 D HN 0.118 nan 8.370 nan 0.000 0.484 192 L N -0.852 120.391 121.223 0.033 0.000 2.162 192 L HA -0.044 4.295 4.340 -0.002 0.000 0.205 192 L C 2.054 178.992 176.870 0.113 0.000 1.086 192 L CA 0.434 55.291 54.840 0.028 0.000 0.778 192 L CB -0.437 41.558 42.059 -0.107 0.000 0.928 192 L HN 0.030 nan 8.230 nan 0.000 0.446 193 Y N -1.198 119.133 120.300 0.051 0.000 2.224 193 Y HA -0.287 4.262 4.550 -0.002 0.000 0.289 193 Y C 2.575 178.638 175.900 0.271 0.000 1.146 193 Y CA 0.949 59.059 58.100 0.017 0.000 1.182 193 Y CB -0.827 37.443 38.460 -0.318 0.000 0.983 193 Y HN 0.118 nan 8.280 nan 0.000 0.524 194 Y N 0.128 120.662 120.300 0.390 0.000 2.145 194 Y HA -0.283 4.266 4.550 -0.002 0.000 0.286 194 Y C 2.743 178.832 175.900 0.316 0.000 1.145 194 Y CA 1.993 60.309 58.100 0.359 0.000 1.148 194 Y CB -1.120 37.514 38.460 0.290 0.000 0.981 194 Y HN 0.248 nan 8.280 nan 0.000 0.507 195 H N -0.422 118.737 119.070 0.148 0.000 2.289 195 H HA -0.158 4.397 4.556 -0.001 0.000 0.296 195 H C 2.270 177.568 175.328 -0.050 0.000 1.091 195 H CA 2.679 58.706 56.048 -0.035 0.000 1.274 195 H CB -0.584 29.179 29.762 0.001 0.000 1.364 195 H HN 0.178 nan 8.280 nan 0.000 0.490 196 V N 0.257 120.133 119.914 -0.065 0.000 2.295 196 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 196 V C 2.375 178.325 176.094 -0.239 0.000 1.049 196 V CA 1.942 64.050 62.300 -0.320 0.000 1.024 196 V CB -0.962 30.702 31.823 -0.266 0.000 0.648 196 V HN 0.397 nan 8.190 nan 0.000 0.447 197 F N 1.394 121.287 119.950 -0.095 0.000 2.120 197 F HA -0.249 4.277 4.527 -0.001 0.000 0.300 197 F C 2.551 178.324 175.800 -0.045 0.000 1.095 197 F CA 2.300 60.297 58.000 -0.005 0.000 1.249 197 F CB -0.275 38.811 39.000 0.144 0.000 0.995 197 F HN -0.005 nan 8.300 nan 0.000 0.480 198 R N 0.532 120.963 120.500 -0.114 0.000 2.070 198 R HA -0.112 4.227 4.340 -0.002 0.000 0.233 198 R C 2.410 178.565 176.300 -0.242 0.000 1.137 198 R CA 1.869 57.827 56.100 -0.238 0.000 0.945 198 R CB -0.503 29.618 30.300 -0.298 0.000 0.845 198 R HN 0.234 nan 8.270 nan 0.000 0.430 199 R N -0.256 120.084 120.500 -0.266 0.000 2.096 199 R HA -0.041 4.298 4.340 -0.002 0.000 0.235 199 R C 2.283 178.516 176.300 -0.113 0.000 1.127 199 R CA 1.692 57.681 56.100 -0.184 0.000 0.968 199 R CB -0.395 29.786 30.300 -0.198 0.000 0.861 199 R HN 0.301 nan 8.270 nan 0.000 0.440 200 I N 0.434 120.888 120.570 -0.194 0.000 2.614 200 I HA -0.157 4.011 4.170 -0.002 0.000 0.258 200 I C 0.719 176.826 176.117 -0.016 0.000 1.189 200 I CA 0.615 61.891 61.300 -0.041 0.000 1.462 200 I CB -0.012 37.986 38.000 -0.003 0.000 1.092 200 I HN 0.042 nan 8.210 nan 0.000 0.442 201 S N 0.000 115.624 115.700 -0.127 0.000 2.498 201 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 201 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 201 S CB 0.000 63.088 63.200 -0.187 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517