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 3k0t_1_C DATA FIRST_RESID 3 DATA SEQUENCE KTVITSDKAP AAIGPYSQAI KAGNTVYXSG QIPLDPSTXE LVEGIEAQIT DATA SEQUENCE QVFENLKSVA QAAGGSFKDI VKLNIFLTDL GHFAKVNEIX GSYFSQPYPA DATA SEQUENCE RAAIGVAALP RGAQVEXDAI LVIE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.622 176.600 0.037 0.000 0.988 3 K CA 0.000 56.312 56.287 0.042 0.000 0.838 3 K CB 0.000 32.522 32.500 0.036 0.000 1.064 4 T N 2.015 116.596 114.554 0.045 0.000 2.971 4 T HA 0.312 4.664 4.350 0.002 0.000 0.304 4 T C -1.068 173.657 174.700 0.042 0.000 1.038 4 T CA -0.635 61.488 62.100 0.038 0.000 1.007 4 T CB 1.683 70.573 68.868 0.036 0.000 1.055 4 T HN 0.262 nan 8.240 nan 0.000 0.451 5 V N 4.426 124.358 119.914 0.031 0.000 2.530 5 V HA 0.326 4.447 4.120 0.002 0.000 0.282 5 V C -0.079 176.033 176.094 0.030 0.000 1.048 5 V CA -0.603 61.715 62.300 0.030 0.000 0.997 5 V CB 0.642 32.473 31.823 0.013 0.000 0.987 5 V HN 0.663 nan 8.190 nan 0.000 0.477 6 I N 4.522 125.115 120.570 0.039 0.000 2.336 6 I HA 0.487 4.659 4.170 0.002 0.000 0.292 6 I C 0.208 176.342 176.117 0.029 0.000 0.991 6 I CA -0.030 61.292 61.300 0.038 0.000 1.227 6 I CB 1.324 39.357 38.000 0.055 0.000 1.366 6 I HN 0.568 nan 8.210 nan 0.000 0.466 7 T N 3.800 118.365 114.554 0.020 0.000 2.928 7 T HA 0.296 4.647 4.350 0.002 0.000 0.296 7 T C -0.274 174.435 174.700 0.014 0.000 1.000 7 T CA -0.596 61.510 62.100 0.010 0.000 0.989 7 T CB 1.836 70.700 68.868 -0.006 0.000 1.005 7 T HN 0.560 nan 8.240 nan 0.000 0.442 8 S N 1.649 117.361 115.700 0.019 0.000 2.449 8 S HA 0.366 4.837 4.470 0.002 0.000 0.310 8 S C 0.573 175.181 174.600 0.014 0.000 1.096 8 S CA -0.821 57.391 58.200 0.020 0.000 1.095 8 S CB 0.726 63.944 63.200 0.030 0.000 1.007 8 S HN 0.756 nan 8.310 nan 0.000 0.474 9 D N 3.764 124.169 120.400 0.010 0.000 2.336 9 D HA 0.082 4.723 4.640 0.002 0.000 0.229 9 D C 0.824 177.131 176.300 0.011 0.000 1.061 9 D CA 0.321 54.325 54.000 0.007 0.000 0.875 9 D CB 0.207 41.009 40.800 0.004 0.000 0.904 9 D HN 0.328 nan 8.370 nan 0.000 0.525 10 K N -0.119 120.290 120.400 0.015 0.000 2.353 10 K HA 0.378 4.699 4.320 0.002 0.000 0.195 10 K C 0.506 177.122 176.600 0.026 0.000 1.031 10 K CA -0.064 56.234 56.287 0.018 0.000 1.079 10 K CB 1.113 33.622 32.500 0.014 0.000 0.857 10 K HN 0.236 nan 8.250 nan 0.000 0.535 11 A N 2.433 125.271 122.820 0.031 0.000 2.294 11 A HA 0.581 4.902 4.320 0.002 0.000 0.330 11 A C -2.596 175.011 177.584 0.039 0.000 1.133 11 A CA -1.697 50.366 52.037 0.043 0.000 0.836 11 A CB 0.453 19.486 19.000 0.055 0.000 1.190 11 A HN -0.150 nan 8.150 nan 0.000 0.492 12 P HA 0.241 nan 4.420 nan 0.000 0.264 12 P C -0.124 177.201 177.300 0.041 0.000 1.193 12 P CA 0.388 63.517 63.100 0.049 0.000 0.763 12 P CB 0.518 32.257 31.700 0.066 0.000 0.810 13 A N 3.644 126.476 122.820 0.020 0.000 2.531 13 A HA 0.369 4.691 4.320 0.002 0.000 0.236 13 A C 0.595 178.160 177.584 -0.031 0.000 1.062 13 A CA 0.195 52.225 52.037 -0.012 0.000 0.760 13 A CB -0.352 18.640 19.000 -0.013 0.000 0.995 13 A HN 0.568 nan 8.150 nan 0.000 0.501 14 A N 3.377 126.107 122.820 -0.150 0.000 2.343 14 A HA 0.526 4.847 4.320 0.002 0.000 0.305 14 A C -0.077 177.299 177.584 -0.345 0.000 1.308 14 A CA -0.355 51.422 52.037 -0.432 0.000 0.949 14 A CB -0.357 18.164 19.000 -0.799 0.000 1.148 14 A HN 0.589 nan 8.150 nan 0.000 0.545 15 I N 2.782 123.303 120.570 -0.082 0.000 2.307 15 I HA 0.637 4.809 4.170 0.002 0.000 0.289 15 I C 0.831 177.045 176.117 0.162 0.000 1.021 15 I CA 0.470 61.783 61.300 0.022 0.000 1.224 15 I CB -0.213 37.827 38.000 0.067 0.000 1.376 15 I HN 0.946 nan 8.210 nan 0.000 0.470 16 G N 8.762 117.607 108.800 0.074 0.000 2.331 16 G HA2 0.002 3.963 3.960 0.002 0.000 0.402 16 G HA3 0.002 3.963 3.960 0.002 0.000 0.402 16 G C -2.834 172.144 174.900 0.131 0.000 1.275 16 G CA -0.814 44.385 45.100 0.164 0.000 1.003 16 G HN 0.410 nan 8.290 nan 0.000 0.500 17 P HA 0.372 nan 4.420 nan 0.000 0.218 17 P C -0.904 176.524 177.300 0.213 0.000 1.793 17 P CA 0.222 63.398 63.100 0.126 0.000 0.941 17 P CB -1.065 30.686 31.700 0.085 0.000 1.919 18 Y N -2.696 117.607 120.300 0.005 0.000 2.655 18 Y HA 0.731 5.282 4.550 0.002 0.000 0.336 18 Y C -0.913 174.996 175.900 0.016 0.000 1.154 18 Y CA -1.278 56.828 58.100 0.009 0.000 1.055 18 Y CB 0.561 39.027 38.460 0.010 0.000 1.295 18 Y HN -0.215 nan 8.280 nan 0.000 0.465 19 S N 0.776 116.500 115.700 0.041 0.000 2.607 19 S HA 0.241 4.712 4.470 0.002 0.000 0.303 19 S C 0.314 174.962 174.600 0.080 0.000 1.086 19 S CA -0.900 57.271 58.200 -0.048 0.000 0.995 19 S CB 1.893 65.102 63.200 0.015 0.000 1.084 19 S HN 0.851 nan 8.310 nan 0.000 0.507 20 Q N 0.510 120.330 119.800 0.033 0.000 2.135 20 Q HA 0.055 4.397 4.340 0.002 0.000 0.204 20 Q C 0.459 176.544 176.000 0.141 0.000 0.981 20 Q CA 1.164 57.038 55.803 0.119 0.000 0.856 20 Q CB 0.008 28.789 28.738 0.072 0.000 0.902 20 Q HN 0.715 nan 8.270 nan 0.000 0.425 21 A N -0.264 122.624 122.820 0.113 0.000 2.608 21 A HA 0.588 4.909 4.320 0.002 0.000 0.292 21 A C -1.645 176.009 177.584 0.116 0.000 1.066 21 A CA -0.731 51.383 52.037 0.127 0.000 0.676 21 A CB 1.469 20.538 19.000 0.114 0.000 1.277 21 A HN 0.073 nan 8.150 nan 0.000 0.413 22 I N 1.278 121.938 120.570 0.151 0.000 2.466 22 I HA 0.404 4.575 4.170 0.002 0.000 0.289 22 I C -0.165 176.058 176.117 0.176 0.000 1.026 22 I CA -0.351 61.034 61.300 0.142 0.000 1.078 22 I CB 1.717 39.797 38.000 0.134 0.000 1.249 22 I HN 0.830 nan 8.210 nan 0.000 0.429 23 K N 5.403 125.876 120.400 0.122 0.000 2.240 23 K HA 0.746 5.067 4.320 0.002 0.000 0.271 23 K C -0.875 175.795 176.600 0.116 0.000 1.018 23 K CA -0.369 55.983 56.287 0.109 0.000 0.874 23 K CB 1.401 33.941 32.500 0.067 0.000 1.098 23 K HN 0.757 nan 8.250 nan 0.000 0.458 24 A N 4.092 127.002 122.820 0.151 0.000 2.310 24 A HA 0.655 4.976 4.320 0.002 0.000 0.304 24 A C 0.463 178.110 177.584 0.104 0.000 1.231 24 A CA 0.067 52.183 52.037 0.132 0.000 0.799 24 A CB 0.774 19.880 19.000 0.176 0.000 1.162 24 A HN 1.057 nan 8.150 nan 0.000 0.486 25 G N 2.625 111.467 108.800 0.069 0.000 2.583 25 G HA2 -0.337 3.624 3.960 0.002 0.000 0.292 25 G HA3 -0.337 3.624 3.960 0.002 0.000 0.292 25 G C 0.670 175.594 174.900 0.040 0.000 1.203 25 G CA 0.745 45.875 45.100 0.051 0.000 0.987 25 G HN 0.800 nan 8.290 nan 0.000 0.554 26 N N 1.248 119.966 118.700 0.029 0.000 2.336 26 N HA 0.236 4.977 4.740 0.002 0.000 0.189 26 N C 0.303 175.808 175.510 -0.007 0.000 1.113 26 N CA 1.116 54.174 53.050 0.014 0.000 0.858 26 N CB 0.301 38.794 38.487 0.010 0.000 0.970 26 N HN 0.530 nan 8.380 nan 0.000 0.471 27 T N 0.285 114.832 114.554 -0.011 0.000 2.771 27 T HA 0.425 4.776 4.350 0.002 0.000 0.281 27 T C -0.234 174.391 174.700 -0.126 0.000 0.982 27 T CA -0.483 61.552 62.100 -0.108 0.000 0.978 27 T CB 2.176 70.953 68.868 -0.152 0.000 0.930 27 T HN -0.324 nan 8.240 nan 0.000 0.447 28 V N 4.833 124.640 119.914 -0.179 0.000 2.347 28 V HA 0.409 4.530 4.120 0.002 0.000 0.280 28 V C -0.751 175.232 176.094 -0.186 0.000 1.021 28 V CA -0.838 61.413 62.300 -0.082 0.000 0.847 28 V CB 0.147 31.967 31.823 -0.005 0.000 0.990 28 V HN 0.782 nan 8.190 nan 0.000 0.444 32 G N 1.225 110.072 108.800 0.079 0.000 2.432 32 G HA2 0.424 4.385 3.960 0.002 0.000 0.239 32 G HA3 0.424 4.385 3.960 0.002 0.000 0.239 32 G C -0.721 174.220 174.900 0.068 0.000 1.291 32 G CA 0.058 45.214 45.100 0.092 0.000 0.863 32 G HN 0.355 nan 8.290 nan 0.000 0.560 33 Q N 0.094 119.935 119.800 0.069 0.000 2.309 33 Q HA 0.488 4.830 4.340 0.002 0.000 0.264 33 Q C 0.356 176.371 176.000 0.024 0.000 1.008 33 Q CA -0.503 55.332 55.803 0.053 0.000 0.853 33 Q CB 2.265 31.038 28.738 0.057 0.000 1.314 33 Q HN 0.691 nan 8.270 nan 0.000 0.448 34 I N -1.421 119.161 120.570 0.020 0.000 2.982 34 I HA 0.562 4.733 4.170 0.002 0.000 0.312 34 I C -1.954 174.164 176.117 0.001 0.000 1.041 34 I CA -2.920 58.383 61.300 0.004 0.000 1.053 34 I CB 1.716 39.717 38.000 0.001 0.000 1.248 34 I HN 0.216 nan 8.210 nan 0.000 0.471 35 P HA 0.199 nan 4.420 nan 0.000 0.286 35 P C -0.372 176.933 177.300 0.008 0.000 1.577 35 P CA 0.354 63.450 63.100 -0.007 0.000 0.805 35 P CB -0.416 31.275 31.700 -0.015 0.000 1.706 36 L N 0.509 121.743 121.223 0.017 0.000 2.380 36 L HA 0.187 4.528 4.340 0.002 0.000 0.273 36 L C 1.065 177.951 176.870 0.026 0.000 1.138 36 L CA -0.388 54.467 54.840 0.023 0.000 0.832 36 L CB 0.378 42.457 42.059 0.033 0.000 1.124 36 L HN -0.046 nan 8.230 nan 0.000 0.454 37 D N 5.235 125.649 120.400 0.023 0.000 2.339 37 D HA 0.093 4.734 4.640 0.002 0.000 0.256 37 D C -1.708 174.607 176.300 0.025 0.000 1.214 37 D CA -1.726 52.288 54.000 0.024 0.000 0.877 37 D CB 1.726 42.538 40.800 0.020 0.000 1.111 37 D HN 0.223 nan 8.370 nan 0.000 0.478 38 P HA -0.145 nan 4.420 nan 0.000 0.218 38 P C 1.314 178.626 177.300 0.020 0.000 1.148 38 P CA 1.091 64.207 63.100 0.026 0.000 0.822 38 P CB 0.162 31.878 31.700 0.027 0.000 0.784 39 S N -2.002 113.709 115.700 0.018 0.000 2.436 39 S HA -0.011 4.460 4.470 0.002 0.000 0.228 39 S C 1.146 175.754 174.600 0.014 0.000 1.014 39 S CA 0.914 59.123 58.200 0.014 0.000 0.950 39 S CB -1.484 61.724 63.200 0.013 0.000 0.784 39 S HN 0.276 nan 8.310 nan 0.000 0.504 43 L N 2.122 123.352 121.223 0.012 0.000 2.416 43 L HA 0.244 4.585 4.340 0.002 0.000 0.272 43 L C 0.617 177.492 176.870 0.009 0.000 1.161 43 L CA -0.602 54.243 54.840 0.010 0.000 0.845 43 L CB 0.192 42.255 42.059 0.006 0.000 1.119 43 L HN 0.355 nan 8.230 nan 0.000 0.464 44 V N 0.221 120.140 119.914 0.009 0.000 3.003 44 V HA 0.310 4.431 4.120 0.002 0.000 0.305 44 V C 0.050 176.147 176.094 0.005 0.000 1.078 44 V CA -0.702 61.604 62.300 0.010 0.000 1.083 44 V CB 0.970 32.802 31.823 0.015 0.000 1.039 44 V HN 0.785 nan 8.190 nan 0.000 0.481 45 E N 1.547 121.750 120.200 0.005 0.000 2.202 45 E HA 0.670 5.021 4.350 0.002 0.000 0.272 45 E C 0.132 176.730 176.600 -0.004 0.000 0.951 45 E CA -0.138 56.263 56.400 0.001 0.000 0.813 45 E CB 1.667 31.370 29.700 0.005 0.000 1.151 45 E HN 1.560 nan 8.360 nan 0.000 0.398 46 G N 1.472 110.264 108.800 -0.014 0.000 2.907 46 G HA2 -0.205 3.757 3.960 0.002 0.000 0.686 46 G HA3 -0.205 3.757 3.960 0.002 0.000 0.686 46 G C 0.126 174.991 174.900 -0.057 0.000 1.115 46 G CA -0.427 44.658 45.100 -0.025 0.000 0.760 46 G HN 0.547 nan 8.290 nan 0.000 0.620 47 I N 1.308 121.808 120.570 -0.117 0.000 2.208 47 I HA -0.053 4.118 4.170 0.002 0.000 0.245 47 I C 2.268 178.318 176.117 -0.112 0.000 1.097 47 I CA 2.749 63.923 61.300 -0.211 0.000 1.363 47 I CB -0.163 37.512 38.000 -0.541 0.000 1.051 47 I HN 0.732 nan 8.210 nan 0.000 0.413 48 E N 0.664 120.833 120.200 -0.052 0.000 2.072 48 E HA -0.106 4.245 4.350 0.002 0.000 0.191 48 E C 2.263 178.884 176.600 0.035 0.000 0.985 48 E CA 1.446 57.853 56.400 0.011 0.000 0.801 48 E CB -0.592 29.127 29.700 0.030 0.000 0.750 48 E HN 0.594 nan 8.360 nan 0.000 0.452 49 A N 0.813 123.645 122.820 0.020 0.000 1.898 49 A HA -0.244 4.077 4.320 0.002 0.000 0.216 49 A C 2.082 179.678 177.584 0.021 0.000 1.181 49 A CA 1.422 53.478 52.037 0.032 0.000 0.620 49 A CB -0.411 18.601 19.000 0.021 0.000 0.819 49 A HN 0.180 nan 8.150 nan 0.000 0.442 50 Q N -0.643 119.150 119.800 -0.010 0.000 2.084 50 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 50 Q C 2.076 178.047 176.000 -0.047 0.000 0.978 50 Q CA 1.489 57.275 55.803 -0.027 0.000 0.844 50 Q CB -0.292 28.419 28.738 -0.045 0.000 0.898 50 Q HN 0.755 nan 8.270 nan 0.000 0.426 51 I N 0.223 120.768 120.570 -0.042 0.000 2.226 51 I HA -0.263 3.908 4.170 0.002 0.000 0.245 51 I C 2.249 178.346 176.117 -0.033 0.000 1.100 51 I CA 1.187 62.438 61.300 -0.081 0.000 1.374 51 I CB -0.366 37.645 38.000 0.019 0.000 1.057 51 I HN 0.170 nan 8.210 nan 0.000 0.413 52 T N -0.333 114.291 114.554 0.116 0.000 2.746 52 T HA -0.266 4.085 4.350 0.002 0.000 0.267 52 T C 1.845 176.613 174.700 0.113 0.000 1.039 52 T CA 1.515 63.745 62.100 0.217 0.000 1.142 52 T CB -0.234 68.773 68.868 0.231 0.000 0.866 52 T HN 0.240 nan 8.240 nan 0.000 0.444 53 Q N 0.708 120.539 119.800 0.051 0.000 2.124 53 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 53 Q C 2.178 178.177 176.000 -0.002 0.000 0.977 53 Q CA 1.190 57.013 55.803 0.033 0.000 0.850 53 Q CB -0.611 28.140 28.738 0.021 0.000 0.901 53 Q HN 0.363 nan 8.270 nan 0.000 0.429 54 V N 0.080 119.947 119.914 -0.080 0.000 2.358 54 V HA -0.204 3.917 4.120 0.002 0.000 0.246 54 V C 1.804 177.843 176.094 -0.091 0.000 1.047 54 V CA 1.606 63.830 62.300 -0.127 0.000 1.035 54 V CB -0.632 31.041 31.823 -0.251 0.000 0.658 54 V HN 0.301 nan 8.190 nan 0.000 0.452 55 F N 0.325 120.224 119.950 -0.085 0.000 2.146 55 F HA -0.082 4.446 4.527 0.002 0.000 0.298 55 F C 2.543 178.266 175.800 -0.129 0.000 1.096 55 F CA 1.139 59.037 58.000 -0.170 0.000 1.275 55 F CB -0.618 37.912 39.000 -0.783 0.000 1.008 55 F HN 0.158 nan 8.300 nan 0.000 0.480 56 E N 0.173 120.407 120.200 0.057 0.000 2.110 56 E HA -0.166 4.185 4.350 0.002 0.000 0.193 56 E C 1.930 178.574 176.600 0.073 0.000 0.988 56 E CA 0.932 57.374 56.400 0.069 0.000 0.804 56 E CB -0.547 29.210 29.700 0.096 0.000 0.745 56 E HN 0.380 nan 8.360 nan 0.000 0.458 57 N N 0.751 119.501 118.700 0.083 0.000 2.142 57 N HA -0.090 4.651 4.740 0.002 0.000 0.186 57 N C 2.108 177.699 175.510 0.134 0.000 1.023 57 N CA 0.668 53.770 53.050 0.087 0.000 0.852 57 N CB -0.400 38.128 38.487 0.068 0.000 0.998 57 N HN 0.159 nan 8.380 nan 0.000 0.424 58 L N 0.921 122.270 121.223 0.211 0.000 2.093 58 L HA -0.093 4.248 4.340 0.002 0.000 0.208 58 L C 2.431 179.544 176.870 0.406 0.000 1.085 58 L CA 1.028 56.058 54.840 0.316 0.000 0.755 58 L CB -0.313 41.976 42.059 0.383 0.000 0.904 58 L HN 0.167 nan 8.230 nan 0.000 0.435 59 K N 0.027 120.597 120.400 0.283 0.000 2.032 59 K HA -0.177 4.144 4.320 0.002 0.000 0.209 59 K C 2.239 178.827 176.600 -0.021 0.000 1.048 59 K CA 1.834 58.031 56.287 -0.150 0.000 0.927 59 K CB 0.022 32.215 32.500 -0.513 0.000 0.712 59 K HN 0.174 nan 8.250 nan 0.000 0.441 60 S N 0.448 116.160 115.700 0.020 0.000 2.370 60 S HA -0.130 4.341 4.470 0.002 0.000 0.226 60 S C 1.988 176.619 174.600 0.051 0.000 1.033 60 S CA 1.464 59.679 58.200 0.025 0.000 1.011 60 S CB -0.244 62.976 63.200 0.033 0.000 0.852 60 S HN 0.132 nan 8.310 nan 0.000 0.457 61 V N 2.062 122.030 119.914 0.088 0.000 2.358 61 V HA -0.173 3.949 4.120 0.002 0.000 0.246 61 V C 2.678 178.833 176.094 0.101 0.000 1.047 61 V CA 1.620 63.977 62.300 0.095 0.000 1.035 61 V CB -1.278 30.616 31.823 0.118 0.000 0.658 61 V HN 0.544 nan 8.190 nan 0.000 0.452 62 A N -0.683 122.222 122.820 0.142 0.000 1.902 62 A HA -0.291 4.030 4.320 0.002 0.000 0.217 62 A C 2.184 179.818 177.584 0.082 0.000 1.181 62 A CA 1.958 54.082 52.037 0.145 0.000 0.623 62 A CB -0.479 18.680 19.000 0.265 0.000 0.818 62 A HN 0.628 nan 8.150 nan 0.000 0.443 63 Q N -0.782 119.046 119.800 0.047 0.000 2.119 63 Q HA -0.050 4.291 4.340 0.002 0.000 0.201 63 Q C 2.276 178.290 176.000 0.023 0.000 0.972 63 Q CA 1.288 57.101 55.803 0.017 0.000 0.847 63 Q CB -0.342 28.389 28.738 -0.011 0.000 0.903 63 Q HN 0.686 nan 8.270 nan 0.000 0.433 64 A N 0.606 123.445 122.820 0.032 0.000 2.119 64 A HA 0.082 4.403 4.320 0.002 0.000 0.217 64 A C 2.025 179.629 177.584 0.033 0.000 1.153 64 A CA 1.124 53.178 52.037 0.029 0.000 0.692 64 A CB -0.264 18.754 19.000 0.030 0.000 0.799 64 A HN 0.337 nan 8.150 nan 0.000 0.458 65 A N -1.565 121.282 122.820 0.044 0.000 2.251 65 A HA 0.426 4.747 4.320 0.002 0.000 0.209 65 A C 1.637 179.242 177.584 0.036 0.000 1.187 65 A CA 1.039 53.102 52.037 0.044 0.000 0.823 65 A CB -0.841 18.192 19.000 0.056 0.000 0.846 65 A HN 1.782 nan 8.150 nan 0.000 0.486 66 G N -2.317 106.502 108.800 0.030 0.000 2.137 66 G HA2 0.106 4.068 3.960 0.002 0.000 0.237 66 G HA3 0.106 4.068 3.960 0.002 0.000 0.237 66 G C 0.576 175.491 174.900 0.026 0.000 1.002 66 G CA 0.351 45.465 45.100 0.023 0.000 0.702 66 G HN 1.532 nan 8.290 nan 0.000 0.515 67 G N -1.369 107.453 108.800 0.037 0.000 3.021 67 G HA2 1.048 5.009 3.960 0.002 0.000 0.290 67 G HA3 1.048 5.009 3.960 0.002 0.000 0.290 67 G C -0.194 174.738 174.900 0.055 0.000 1.291 67 G CA 0.581 45.708 45.100 0.045 0.000 0.834 67 G HN 1.831 nan 8.290 nan 0.000 0.564 68 S N -2.222 113.530 115.700 0.085 0.000 2.727 68 S HA 0.508 4.979 4.470 0.002 0.000 0.278 68 S C 0.096 174.848 174.600 0.254 0.000 1.186 68 S CA -0.471 57.791 58.200 0.104 0.000 0.836 68 S CB 0.665 63.876 63.200 0.019 0.000 1.186 68 S HN 0.274 nan 8.310 nan 0.000 0.499 69 F N 1.467 121.368 119.950 -0.083 0.000 2.333 69 F HA 0.182 4.710 4.527 0.002 0.000 0.300 69 F C 2.202 178.005 175.800 0.004 0.000 1.083 69 F CA 0.792 58.711 58.000 -0.136 0.000 1.395 69 F CB -0.905 37.750 39.000 -0.574 0.000 1.056 69 F HN 0.609 nan 8.300 nan 0.000 0.529 70 K N -0.179 120.321 120.400 0.168 0.000 2.280 70 K HA -0.139 4.182 4.320 0.002 0.000 0.202 70 K C 1.038 177.704 176.600 0.111 0.000 1.047 70 K CA 1.283 57.642 56.287 0.119 0.000 0.942 70 K CB -0.120 32.413 32.500 0.056 0.000 0.739 70 K HN 0.193 nan 8.250 nan 0.000 0.457 71 D N 0.453 120.921 120.400 0.114 0.000 2.339 71 D HA 0.040 4.681 4.640 0.002 0.000 0.217 71 D C 0.444 176.790 176.300 0.077 0.000 1.050 71 D CA 0.293 54.340 54.000 0.079 0.000 0.856 71 D CB 0.265 41.103 40.800 0.063 0.000 0.922 71 D HN 0.164 nan 8.370 nan 0.000 0.518 72 I N 2.154 122.797 120.570 0.121 0.000 2.517 72 I HA -0.078 4.094 4.170 0.002 0.000 0.285 72 I C 1.741 177.890 176.117 0.053 0.000 1.106 72 I CA -0.138 61.214 61.300 0.087 0.000 1.402 72 I CB 1.472 39.554 38.000 0.138 0.000 1.399 72 I HN -0.168 nan 8.210 nan 0.000 0.535 73 V N 2.770 122.687 119.914 0.005 0.000 3.431 73 V HA 0.254 4.375 4.120 0.002 0.000 0.253 73 V C 0.399 176.477 176.094 -0.027 0.000 1.184 73 V CA 0.541 62.836 62.300 -0.008 0.000 1.104 73 V CB -0.116 31.696 31.823 -0.017 0.000 0.799 73 V HN 0.721 nan 8.190 nan 0.000 0.462 74 K N 0.406 120.782 120.400 -0.040 0.000 2.535 74 K HA 0.705 5.026 4.320 0.002 0.000 0.251 74 K C -1.794 174.764 176.600 -0.070 0.000 0.942 74 K CA -0.545 55.709 56.287 -0.053 0.000 0.798 74 K CB 2.136 34.617 32.500 -0.032 0.000 1.267 74 K HN 0.278 nan 8.250 nan 0.000 0.434 75 L N 3.336 124.495 121.223 -0.107 0.000 2.410 75 L HA 0.591 4.932 4.340 0.002 0.000 0.270 75 L C -1.554 175.220 176.870 -0.160 0.000 0.983 75 L CA -0.197 54.569 54.840 -0.125 0.000 0.822 75 L CB 1.982 43.936 42.059 -0.175 0.000 1.285 75 L HN 0.787 nan 8.230 nan 0.000 0.409 76 N N 5.052 123.624 118.700 -0.213 0.000 2.408 76 N HA 0.607 5.348 4.740 0.002 0.000 0.280 76 N C -1.238 173.868 175.510 -0.672 0.000 1.002 76 N CA -0.416 52.375 53.050 -0.432 0.000 0.907 76 N CB 1.717 39.932 38.487 -0.453 0.000 1.161 76 N HN 0.456 nan 8.380 nan 0.000 0.488 77 I N 2.980 123.162 120.570 -0.646 0.000 2.339 77 I HA 0.349 4.520 4.170 0.002 0.000 0.290 77 I C -1.047 174.697 176.117 -0.622 0.000 0.994 77 I CA -0.564 60.431 61.300 -0.509 0.000 1.191 77 I CB 0.624 38.529 38.000 -0.159 0.000 1.343 77 I HN 0.342 nan 8.210 nan 0.000 0.458 78 F N 7.086 127.006 119.950 -0.049 0.000 2.427 78 F HA 0.609 5.137 4.527 0.001 0.000 0.348 78 F C -0.324 175.454 175.800 -0.037 0.000 1.125 78 F CA -0.640 57.328 58.000 -0.053 0.000 0.989 78 F CB 1.003 39.974 39.000 -0.049 0.000 1.165 78 F HN 0.123 nan 8.300 nan 0.000 0.442 79 L N 2.352 123.641 121.223 0.110 0.000 2.386 79 L HA 0.408 4.749 4.340 0.002 0.000 0.271 79 L C 1.039 177.951 176.870 0.070 0.000 0.993 79 L CA -0.590 54.303 54.840 0.088 0.000 0.819 79 L CB 2.590 44.694 42.059 0.076 0.000 1.294 79 L HN 0.749 nan 8.230 nan 0.000 0.414 80 T N -3.212 111.389 114.554 0.077 0.000 3.023 80 T HA -0.012 4.340 4.350 0.002 0.000 0.266 80 T C 0.322 175.039 174.700 0.028 0.000 1.093 80 T CA 0.447 62.575 62.100 0.047 0.000 1.129 80 T CB 0.028 68.925 68.868 0.048 0.000 0.899 80 T HN 0.442 nan 8.240 nan 0.000 0.491 81 D N 0.140 120.568 120.400 0.046 0.000 2.473 81 D HA 0.311 4.952 4.640 0.002 0.000 0.253 81 D C 0.654 176.915 176.300 -0.066 0.000 1.233 81 D CA -0.646 53.320 54.000 -0.057 0.000 0.908 81 D CB 1.046 41.736 40.800 -0.183 0.000 1.170 81 D HN 0.090 nan 8.370 nan 0.000 0.558 82 L N 2.556 123.742 121.223 -0.060 0.000 2.456 82 L HA 0.095 4.436 4.340 0.002 0.000 0.224 82 L C 2.296 179.173 176.870 0.010 0.000 1.148 82 L CA 0.807 55.629 54.840 -0.029 0.000 0.825 82 L CB 0.105 42.115 42.059 -0.083 0.000 0.937 82 L HN 0.509 nan 8.230 nan 0.000 0.450 83 G N -1.284 107.454 108.800 -0.103 0.000 2.498 83 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 83 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 83 G C 1.047 175.936 174.900 -0.018 0.000 1.119 83 G CA 0.357 45.402 45.100 -0.092 0.000 0.766 83 G HN 0.537 nan 8.290 nan 0.000 0.552 84 H N -1.691 117.438 119.070 0.098 0.000 2.539 84 H HA 0.204 4.761 4.556 0.002 0.000 0.267 84 H C 1.631 177.060 175.328 0.169 0.000 0.982 84 H CA -0.582 55.528 56.048 0.104 0.000 1.146 84 H CB 0.210 30.022 29.762 0.083 0.000 1.382 84 H HN 0.279 nan 8.280 nan 0.000 0.577 85 F N 1.909 121.916 119.950 0.093 0.000 2.134 85 F HA -0.139 4.390 4.527 0.002 0.000 0.299 85 F C 2.347 178.177 175.800 0.050 0.000 1.097 85 F CA 1.027 59.059 58.000 0.054 0.000 1.264 85 F CB -0.568 38.441 39.000 0.015 0.000 1.001 85 F HN 0.171 nan 8.300 nan 0.000 0.479 86 A N -0.110 122.712 122.820 0.003 0.000 1.908 86 A HA -0.269 4.052 4.320 0.002 0.000 0.218 86 A C 2.195 179.740 177.584 -0.066 0.000 1.181 86 A CA 2.057 54.033 52.037 -0.102 0.000 0.627 86 A CB -0.765 18.223 19.000 -0.020 0.000 0.818 86 A HN 0.316 nan 8.150 nan 0.000 0.445 87 K N -0.165 120.252 120.400 0.029 0.000 2.097 87 K HA -0.038 4.284 4.320 0.002 0.000 0.205 87 K C 1.655 178.292 176.600 0.061 0.000 1.050 87 K CA 1.629 57.946 56.287 0.051 0.000 0.938 87 K CB -0.617 31.932 32.500 0.080 0.000 0.718 87 K HN 0.214 nan 8.250 nan 0.000 0.442 88 V N 1.148 121.100 119.914 0.063 0.000 2.295 88 V HA -0.279 3.842 4.120 0.002 0.000 0.246 88 V C 1.798 177.919 176.094 0.047 0.000 1.049 88 V CA 2.281 64.649 62.300 0.113 0.000 1.024 88 V CB -0.753 31.167 31.823 0.161 0.000 0.648 88 V HN 0.430 nan 8.190 nan 0.000 0.447 89 N N -0.185 118.406 118.700 -0.181 0.000 2.061 89 N HA -0.255 4.486 4.740 0.002 0.000 0.193 89 N C 1.991 177.445 175.510 -0.094 0.000 1.030 89 N CA 1.690 54.603 53.050 -0.229 0.000 0.856 89 N CB -0.164 38.096 38.487 -0.378 0.000 1.023 89 N HN 0.640 nan 8.380 nan 0.000 0.424 90 E N 0.778 120.947 120.200 -0.050 0.000 2.031 90 E HA -0.123 4.228 4.350 0.002 0.000 0.193 90 E C 0.638 177.272 176.600 0.056 0.000 0.994 90 E CA 0.595 56.992 56.400 -0.005 0.000 0.800 90 E CB 0.059 29.762 29.700 0.005 0.000 0.752 90 E HN 0.234 nan 8.360 nan 0.000 0.447 94 S N -0.604 115.127 115.700 0.051 0.000 2.501 94 S HA 0.222 4.694 4.470 0.002 0.000 0.220 94 S C 1.675 176.149 174.600 -0.210 0.000 0.997 94 S CA 0.696 58.850 58.200 -0.076 0.000 0.919 94 S CB -0.243 62.880 63.200 -0.128 0.000 0.778 94 S HN 0.292 nan 8.310 nan 0.000 0.523 95 Y N 0.157 120.419 120.300 -0.064 0.000 2.481 95 Y HA 0.508 5.060 4.550 0.002 0.000 0.258 95 Y C 0.112 175.849 175.900 -0.271 0.000 1.103 95 Y CA -0.564 57.417 58.100 -0.198 0.000 1.287 95 Y CB 0.407 38.644 38.460 -0.372 0.000 1.108 95 Y HN 0.213 nan 8.280 nan 0.000 0.529 96 F N -0.888 119.173 119.950 0.186 0.000 2.593 96 F HA 0.554 5.083 4.527 0.002 0.000 0.320 96 F C -0.008 175.945 175.800 0.256 0.000 1.060 96 F CA -1.079 57.060 58.000 0.232 0.000 0.940 96 F CB 1.901 41.060 39.000 0.266 0.000 1.268 96 F HN -0.356 nan 8.300 nan 0.000 0.475 97 S N 0.017 115.869 115.700 0.253 0.000 2.588 97 S HA 0.453 4.925 4.470 0.002 0.000 0.275 97 S C -1.372 172.860 174.600 -0.614 0.000 1.130 97 S CA -1.293 56.859 58.200 -0.080 0.000 0.855 97 S CB 1.708 64.882 63.200 -0.043 0.000 1.116 97 S HN 0.627 nan 8.310 nan 0.000 0.472 98 Q N 0.776 119.964 119.800 -1.020 0.000 2.349 98 Q HA 0.297 4.638 4.340 0.002 0.000 0.287 98 Q C -2.170 173.620 176.000 -0.350 0.000 1.044 98 Q CA -1.021 54.263 55.803 -0.865 0.000 0.918 98 Q CB -0.920 27.492 28.738 -0.543 0.000 1.242 98 Q HN 0.519 nan 8.270 nan 0.000 0.405 99 P HA 0.073 nan 4.420 nan 0.000 0.276 99 P C -1.288 175.901 177.300 -0.185 0.000 1.243 99 P CA -0.025 62.957 63.100 -0.197 0.000 0.768 99 P CB 0.238 31.895 31.700 -0.072 0.000 0.856 100 Y N 3.771 124.083 120.300 0.021 0.000 2.301 100 Y HA 0.259 4.810 4.550 0.002 0.000 0.328 100 Y C -0.901 174.968 175.900 -0.051 0.000 1.242 100 Y CA -1.829 56.266 58.100 -0.010 0.000 1.323 100 Y CB -0.527 37.904 38.460 -0.048 0.000 1.266 100 Y HN 0.393 nan 8.280 nan 0.000 0.527 101 P HA 0.310 nan 4.420 nan 0.000 0.274 101 P C -0.976 176.294 177.300 -0.049 0.000 1.256 101 P CA -0.516 62.566 63.100 -0.031 0.000 0.795 101 P CB 0.852 32.478 31.700 -0.124 0.000 1.038 102 A N 1.505 124.300 122.820 -0.043 0.000 2.332 102 A HA 0.559 4.880 4.320 0.002 0.000 0.258 102 A C 0.576 178.115 177.584 -0.075 0.000 1.087 102 A CA -0.241 51.771 52.037 -0.041 0.000 0.802 102 A CB 0.125 19.109 19.000 -0.026 0.000 1.042 102 A HN 0.794 nan 8.150 nan 0.000 0.489 103 R N -0.399 120.060 120.500 -0.068 0.000 2.716 103 R HA 0.757 5.098 4.340 0.002 0.000 0.271 103 R C -1.162 175.096 176.300 -0.070 0.000 1.028 103 R CA -0.300 55.748 56.100 -0.086 0.000 0.883 103 R CB 1.285 31.521 30.300 -0.106 0.000 1.250 103 R HN 1.276 nan 8.270 nan 0.000 0.465 104 A N 0.735 123.492 122.820 -0.104 0.000 2.469 104 A HA 0.921 5.243 4.320 0.002 0.000 0.299 104 A C -1.404 176.071 177.584 -0.182 0.000 1.098 104 A CA -0.396 51.573 52.037 -0.114 0.000 0.737 104 A CB 2.147 21.085 19.000 -0.103 0.000 1.312 104 A HN 1.121 nan 8.150 nan 0.000 0.414 105 A N 1.222 123.918 122.820 -0.208 0.000 2.429 105 A HA 0.682 5.003 4.320 0.002 0.000 0.289 105 A C -0.698 176.710 177.584 -0.293 0.000 1.043 105 A CA -0.201 51.643 52.037 -0.321 0.000 0.722 105 A CB 0.441 19.128 19.000 -0.521 0.000 1.243 105 A HN 1.890 nan 8.150 nan 0.000 0.415 106 I N -0.371 120.074 120.570 -0.208 0.000 2.828 106 I HA 0.924 5.096 4.170 0.002 0.000 0.302 106 I C 0.179 176.261 176.117 -0.058 0.000 1.101 106 I CA -1.160 60.078 61.300 -0.102 0.000 1.031 106 I CB 2.498 40.507 38.000 0.016 0.000 1.231 106 I HN 0.626 nan 8.210 nan 0.000 0.427 107 G N 3.996 112.763 108.800 -0.055 0.000 2.327 107 G HA2 0.533 4.494 3.960 0.002 0.000 0.302 107 G HA3 0.533 4.494 3.960 0.002 0.000 0.302 107 G C -0.204 174.699 174.900 0.005 0.000 1.113 107 G CA -0.480 44.602 45.100 -0.029 0.000 0.921 107 G HN 0.796 nan 8.290 nan 0.000 0.425 108 V N 0.734 120.665 119.914 0.028 0.000 2.966 108 V HA 0.791 4.912 4.120 0.002 0.000 0.317 108 V C 1.180 177.272 176.094 -0.004 0.000 1.070 108 V CA -0.118 62.190 62.300 0.013 0.000 1.008 108 V CB 1.421 33.251 31.823 0.012 0.000 1.070 108 V HN 0.773 nan 8.190 nan 0.000 0.457 109 A N 1.873 124.682 122.820 -0.018 0.000 1.970 109 A HA 0.711 5.032 4.320 0.002 0.000 0.216 109 A C 1.209 178.783 177.584 -0.017 0.000 1.170 109 A CA 1.231 53.258 52.037 -0.018 0.000 0.645 109 A CB -0.424 18.562 19.000 -0.023 0.000 0.816 109 A HN 2.189 nan 8.150 nan 0.000 0.447 110 A N -1.837 120.967 122.820 -0.025 0.000 2.608 110 A HA 0.662 4.983 4.320 0.002 0.000 0.292 110 A C -1.327 176.233 177.584 -0.040 0.000 1.066 110 A CA -0.490 51.532 52.037 -0.025 0.000 0.676 110 A CB 0.548 19.531 19.000 -0.027 0.000 1.277 110 A HN 0.283 nan 8.150 nan 0.000 0.413 111 L N 0.765 121.969 121.223 -0.031 0.000 2.354 111 L HA 0.559 4.901 4.340 0.002 0.000 0.264 111 L C -2.383 174.460 176.870 -0.044 0.000 1.008 111 L CA -2.267 52.545 54.840 -0.046 0.000 0.819 111 L CB 2.394 44.443 42.059 -0.018 0.000 1.339 111 L HN 0.466 nan 8.230 nan 0.000 0.420 112 P HA 0.101 nan 4.420 nan 0.000 0.265 112 P C -0.294 176.989 177.300 -0.029 0.000 1.187 112 P CA 0.131 63.200 63.100 -0.052 0.000 0.766 112 P CB 0.357 32.015 31.700 -0.070 0.000 0.820 113 R N 1.829 122.317 120.500 -0.021 0.000 4.010 113 R HA -0.238 4.103 4.340 0.002 0.000 0.409 113 R C 1.123 177.420 176.300 -0.005 0.000 1.120 113 R CA 0.832 56.926 56.100 -0.009 0.000 1.244 113 R CB -2.670 27.628 30.300 -0.004 0.000 1.799 113 R HN 0.910 nan 8.270 nan 0.000 0.559 114 G N -0.460 108.336 108.800 -0.007 0.000 2.132 114 G HA2 -0.234 3.727 3.960 0.002 0.000 0.234 114 G HA3 -0.234 3.727 3.960 0.002 0.000 0.234 114 G C 0.289 175.191 174.900 0.004 0.000 0.989 114 G CA 0.454 45.553 45.100 -0.000 0.000 0.676 114 G HN 0.896 nan 8.290 nan 0.000 0.522 115 A N -0.466 122.354 122.820 0.001 0.000 2.483 115 A HA 0.561 4.882 4.320 0.002 0.000 0.238 115 A C 1.236 178.829 177.584 0.015 0.000 1.070 115 A CA 1.249 53.288 52.037 0.004 0.000 0.770 115 A CB 0.256 19.255 19.000 -0.001 0.000 1.008 115 A HN 0.554 nan 8.150 nan 0.000 0.497 116 Q N -0.100 119.711 119.800 0.017 0.000 2.402 116 Q HA 0.239 4.580 4.340 0.002 0.000 0.206 116 Q C 0.055 176.085 176.000 0.051 0.000 0.919 116 Q CA 0.648 56.476 55.803 0.043 0.000 0.923 116 Q CB 0.584 29.339 28.738 0.028 0.000 1.048 116 Q HN 0.540 nan 8.270 nan 0.000 0.515 117 V N -0.107 119.821 119.914 0.024 0.000 3.012 117 V HA 0.454 4.575 4.120 0.002 0.000 0.307 117 V C -1.733 174.377 176.094 0.027 0.000 1.166 117 V CA -0.579 61.736 62.300 0.026 0.000 0.974 117 V CB 2.388 34.197 31.823 -0.022 0.000 1.040 117 V HN 0.192 nan 8.190 nan 0.000 0.428 121 A N -0.434 122.420 122.820 0.056 0.000 2.610 121 A HA 0.749 5.070 4.320 0.002 0.000 0.291 121 A C -1.595 175.998 177.584 0.015 0.000 1.086 121 A CA -0.841 51.206 52.037 0.018 0.000 0.677 121 A CB 1.223 20.224 19.000 0.002 0.000 1.278 121 A HN 0.567 nan 8.150 nan 0.000 0.414 122 I N 0.663 121.215 120.570 -0.030 0.000 2.465 122 I HA 0.470 4.641 4.170 0.002 0.000 0.291 122 I C -1.230 174.835 176.117 -0.086 0.000 1.014 122 I CA -0.617 60.617 61.300 -0.110 0.000 1.093 122 I CB 1.831 39.735 38.000 -0.160 0.000 1.267 122 I HN 0.488 nan 8.210 nan 0.000 0.431 123 L N 6.827 127.991 121.223 -0.099 0.000 2.329 123 L HA 0.583 4.924 4.340 0.002 0.000 0.279 123 L C -0.648 176.176 176.870 -0.076 0.000 1.014 123 L CA -0.575 54.240 54.840 -0.042 0.000 0.814 123 L CB 2.056 44.119 42.059 0.008 0.000 1.257 123 L HN 0.233 nan 8.230 nan 0.000 0.424 124 V N 5.043 124.933 119.914 -0.039 0.000 2.350 124 V HA 0.398 4.520 4.120 0.002 0.000 0.285 124 V C -0.184 175.906 176.094 -0.007 0.000 1.014 124 V CA -0.654 61.624 62.300 -0.037 0.000 0.831 124 V CB 1.566 33.370 31.823 -0.032 0.000 1.000 124 V HN 0.408 nan 8.190 nan 0.000 0.433 125 I N 4.705 125.273 120.570 -0.003 0.000 2.379 125 I HA 0.278 4.449 4.170 0.002 0.000 0.290 125 I C 1.062 177.184 176.117 0.008 0.000 1.063 125 I CA -0.114 61.191 61.300 0.010 0.000 1.351 125 I CB 0.246 38.254 38.000 0.014 0.000 1.410 125 I HN 0.663 nan 8.210 nan 0.000 0.505 126 E N 0.000 120.206 120.200 0.010 0.000 2.725 126 E HA 0.000 4.351 4.350 0.002 0.000 0.291 126 E CA 0.000 56.405 56.400 0.008 0.000 0.976 126 E CB 0.000 29.705 29.700 0.008 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440