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 3ag1_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 1.526 124.345 122.820 -0.002 0.000 2.462 3 A HA 0.616 4.936 4.320 0.000 0.000 0.243 3 A C 0.242 177.825 177.584 -0.003 0.000 1.076 3 A CA -0.365 51.671 52.037 -0.002 0.000 0.773 3 A CB -0.382 18.617 19.000 -0.002 0.000 1.010 3 A HN 0.752 nan 8.150 nan 0.000 0.493 4 L N 1.895 123.116 121.223 -0.003 0.000 2.380 4 L HA 0.418 4.758 4.340 0.000 0.000 0.273 4 L C 0.967 177.835 176.870 -0.004 0.000 1.138 4 L CA -0.175 54.663 54.840 -0.004 0.000 0.832 4 L CB 0.630 42.687 42.059 -0.003 0.000 1.124 4 L HN 0.796 nan 8.230 nan 0.000 0.454 5 A N 3.606 126.424 122.820 -0.004 0.000 2.304 5 A HA 0.260 4.580 4.320 0.000 0.000 0.271 5 A C 0.085 177.666 177.584 -0.005 0.000 1.091 5 A CA -0.574 51.461 52.037 -0.005 0.000 0.812 5 A CB 0.376 19.373 19.000 -0.005 0.000 1.056 5 A HN 0.741 nan 8.150 nan 0.000 0.489 6 K N 2.001 122.398 120.400 -0.005 0.000 2.419 6 K HA 0.160 4.480 4.320 0.000 0.000 0.282 6 K C -1.844 174.753 176.600 -0.006 0.000 1.056 6 K CA -0.867 55.417 56.287 -0.005 0.000 1.035 6 K CB 0.066 32.564 32.500 -0.004 0.000 0.921 6 K HN 0.587 nan 8.250 nan 0.000 0.472 7 P HA 0.057 nan 4.420 nan 0.000 0.276 7 P C -0.842 176.454 177.300 -0.007 0.000 1.252 7 P CA -0.567 62.529 63.100 -0.008 0.000 0.802 7 P CB 0.690 32.385 31.700 -0.007 0.000 1.035 8 Q N 0.756 120.550 119.800 -0.008 0.000 2.286 8 Q HA 0.051 4.391 4.340 0.000 0.000 0.290 8 Q C 0.397 176.395 176.000 -0.004 0.000 1.049 8 Q CA 0.966 56.765 55.803 -0.007 0.000 0.923 8 Q CB 0.743 29.476 28.738 -0.009 0.000 1.183 8 Q HN 0.497 nan 8.270 nan 0.000 0.383 9 M N 2.336 121.935 119.600 -0.002 0.000 2.260 9 M HA 0.176 4.656 4.480 0.000 0.000 0.326 9 M C -0.210 176.091 176.300 0.001 0.000 0.930 9 M CA 0.242 55.542 55.300 -0.001 0.000 1.051 9 M CB 0.974 33.573 32.600 -0.001 0.000 1.748 9 M HN 0.244 nan 8.290 nan 0.000 0.606 10 R N 0.035 120.536 120.500 0.001 0.000 2.637 10 R HA 0.602 4.942 4.340 0.000 0.000 0.291 10 R C 0.563 176.866 176.300 0.005 0.000 0.963 10 R CA -0.219 55.883 56.100 0.003 0.000 0.901 10 R CB 1.442 31.743 30.300 0.002 0.000 1.160 10 R HN 0.248 nan 8.270 nan 0.000 0.457 11 G N 1.850 110.655 108.800 0.007 0.000 2.221 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 11 G C 0.547 175.456 174.900 0.015 0.000 1.041 11 G CA 0.147 45.254 45.100 0.011 0.000 0.807 11 G HN 0.586 nan 8.290 nan 0.000 0.502 12 L N -1.220 120.011 121.223 0.014 0.000 2.093 12 L HA -0.005 4.335 4.340 0.000 0.000 0.208 12 L C 2.807 179.694 176.870 0.029 0.000 1.085 12 L CA 1.493 56.344 54.840 0.018 0.000 0.755 12 L CB -0.361 41.705 42.059 0.012 0.000 0.904 12 L HN 0.405 nan 8.230 nan 0.000 0.435 13 L N 0.047 121.284 121.223 0.023 0.000 2.056 13 L HA -0.080 4.260 4.340 0.000 0.000 0.207 13 L C 2.621 179.515 176.870 0.038 0.000 1.078 13 L CA 1.874 56.730 54.840 0.026 0.000 0.749 13 L CB -0.597 41.471 42.059 0.015 0.000 0.901 13 L HN 0.124 nan 8.230 nan 0.000 0.433 14 A N -0.213 122.627 122.820 0.033 0.000 1.972 14 A HA -0.234 4.086 4.320 0.000 0.000 0.219 14 A C 2.521 180.140 177.584 0.058 0.000 1.169 14 A CA 1.749 53.809 52.037 0.038 0.000 0.635 14 A CB -0.657 18.359 19.000 0.026 0.000 0.810 14 A HN 0.565 nan 8.150 nan 0.000 0.446 15 R N -0.446 120.091 120.500 0.060 0.000 2.093 15 R HA -0.027 4.313 4.340 0.000 0.000 0.224 15 R C 2.317 178.702 176.300 0.140 0.000 1.101 15 R CA 1.155 57.302 56.100 0.078 0.000 0.979 15 R CB -0.346 29.981 30.300 0.045 0.000 0.877 15 R HN 0.501 nan 8.270 nan 0.000 0.441 16 R N 0.592 121.177 120.500 0.141 0.000 2.081 16 R HA -0.146 4.194 4.340 0.000 0.000 0.235 16 R C 2.248 178.730 176.300 0.305 0.000 1.131 16 R CA 1.507 57.752 56.100 0.242 0.000 0.960 16 R CB -0.363 30.026 30.300 0.149 0.000 0.856 16 R HN 0.312 nan 8.270 nan 0.000 0.436 17 L N 1.252 122.572 121.223 0.162 0.000 2.017 17 L HA -0.133 4.207 4.340 0.000 0.000 0.208 17 L C 2.381 179.333 176.870 0.136 0.000 1.073 17 L CA 1.765 56.680 54.840 0.125 0.000 0.745 17 L CB -0.352 41.744 42.059 0.062 0.000 0.894 17 L HN 0.100 nan 8.230 nan 0.000 0.432 18 R N -1.502 119.072 120.500 0.123 0.000 2.105 18 R HA -0.208 4.132 4.340 0.000 0.000 0.239 18 R C 2.295 178.671 176.300 0.126 0.000 1.135 18 R CA 1.935 58.092 56.100 0.095 0.000 0.967 18 R CB -0.612 29.737 30.300 0.081 0.000 0.861 18 R HN 0.460 nan 8.270 nan 0.000 0.442 19 F N 0.386 120.358 119.950 0.037 0.000 2.084 19 F HA -0.215 4.312 4.527 0.000 0.000 0.296 19 F C 1.947 177.699 175.800 -0.080 0.000 1.111 19 F CA 1.734 59.713 58.000 -0.035 0.000 1.224 19 F CB -0.039 38.920 39.000 -0.068 0.000 0.991 19 F HN 0.052 nan 8.300 nan 0.000 0.471 20 H N -0.523 118.453 119.070 -0.157 0.000 2.436 20 H HA -0.058 4.498 4.556 0.000 0.000 0.294 20 H C 2.184 177.422 175.328 -0.151 0.000 1.048 20 H CA 1.268 57.168 56.048 -0.246 0.000 1.353 20 H CB -0.107 29.611 29.762 -0.073 0.000 1.414 20 H HN 0.175 nan 8.280 nan 0.000 0.536 21 I N 0.310 120.902 120.570 0.038 0.000 2.208 21 I HA -0.234 3.936 4.170 0.000 0.000 0.245 21 I C 2.082 178.196 176.117 -0.006 0.000 1.097 21 I CA 0.991 62.301 61.300 0.017 0.000 1.363 21 I CB -0.728 37.280 38.000 0.012 0.000 1.051 21 I HN 0.121 nan 8.210 nan 0.000 0.413 22 V N 0.772 120.645 119.914 -0.068 0.000 2.295 22 V HA -0.202 3.918 4.120 0.000 0.000 0.246 22 V C 2.655 178.762 176.094 0.022 0.000 1.049 22 V CA 1.867 64.139 62.300 -0.047 0.000 1.024 22 V CB -1.599 30.174 31.823 -0.083 0.000 0.648 22 V HN 0.500 nan 8.190 nan 0.000 0.447 23 G N 0.129 108.826 108.800 -0.172 0.000 2.599 23 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 23 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 23 G C 1.797 176.680 174.900 -0.030 0.000 1.193 23 G CA 1.591 46.587 45.100 -0.173 0.000 0.778 23 G HN 0.653 nan 8.290 nan 0.000 0.589 24 A N 0.339 123.163 122.820 0.008 0.000 1.948 24 A HA -0.037 4.283 4.320 0.000 0.000 0.220 24 A C 2.200 179.837 177.584 0.089 0.000 1.177 24 A CA 1.975 54.037 52.037 0.042 0.000 0.636 24 A CB -0.551 18.478 19.000 0.049 0.000 0.815 24 A HN 0.659 nan 8.150 nan 0.000 0.449 25 F N 0.066 119.992 119.950 -0.040 0.000 2.053 25 F HA -0.159 4.368 4.527 0.000 0.000 0.292 25 F C 2.236 178.033 175.800 -0.005 0.000 1.125 25 F CA 1.912 59.900 58.000 -0.019 0.000 1.193 25 F CB -0.323 38.666 39.000 -0.019 0.000 0.996 25 F HN 0.093 nan 8.300 nan 0.000 0.470 26 M N 0.862 120.467 119.600 0.008 0.000 2.116 26 M HA -0.228 4.252 4.480 0.000 0.000 0.255 26 M C 2.179 178.418 176.300 -0.102 0.000 1.075 26 M CA 1.445 56.678 55.300 -0.113 0.000 1.087 26 M CB -1.851 30.766 32.600 0.027 0.000 1.340 26 M HN 0.240 nan 8.290 nan 0.000 0.402 27 V N 0.286 120.173 119.914 -0.045 0.000 2.215 27 V HA -0.310 3.810 4.120 0.000 0.000 0.246 27 V C 2.444 178.547 176.094 0.014 0.000 1.047 27 V CA 2.263 64.556 62.300 -0.012 0.000 0.999 27 V CB -1.031 30.785 31.823 -0.012 0.000 0.635 27 V HN 0.460 nan 8.190 nan 0.000 0.450 28 S N 0.052 115.733 115.700 -0.033 0.000 2.435 28 S HA -0.329 4.141 4.470 0.000 0.000 0.250 28 S C 1.797 176.418 174.600 0.037 0.000 1.065 28 S CA 2.336 60.522 58.200 -0.025 0.000 1.243 28 S CB -0.801 62.343 63.200 -0.093 0.000 1.158 28 S HN 0.336 nan 8.310 nan 0.000 0.430 29 L N 1.558 122.669 121.223 -0.187 0.000 2.089 29 L HA -0.147 4.193 4.340 0.000 0.000 0.213 29 L C 2.582 179.412 176.870 -0.065 0.000 1.079 29 L CA 2.040 56.764 54.840 -0.193 0.000 0.758 29 L CB -1.506 40.257 42.059 -0.493 0.000 0.891 29 L HN 0.486 nan 8.230 nan 0.000 0.433 30 G N -1.616 107.158 108.800 -0.043 0.000 2.402 30 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 30 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 30 G C 1.561 176.509 174.900 0.080 0.000 1.162 30 G CA 0.702 45.812 45.100 0.015 0.000 0.777 30 G HN 0.424 nan 8.290 nan 0.000 0.539 31 F N 2.628 122.578 119.950 0.001 0.000 2.186 31 F HA 0.182 4.709 4.527 0.000 0.000 0.299 31 F C 2.635 178.535 175.800 0.165 0.000 1.090 31 F CA 0.902 58.943 58.000 0.068 0.000 1.307 31 F CB -0.509 38.502 39.000 0.019 0.000 1.019 31 F HN 0.235 nan 8.300 nan 0.000 0.489 32 A N 0.331 123.334 122.820 0.306 0.000 1.869 32 A HA -0.286 4.034 4.320 0.000 0.000 0.218 32 A C 2.242 179.818 177.584 -0.014 0.000 1.203 32 A CA 2.782 54.946 52.037 0.211 0.000 0.638 32 A CB -1.703 17.397 19.000 0.167 0.000 0.831 32 A HN 0.454 nan 8.150 nan 0.000 0.450 33 T N -1.355 113.204 114.554 0.007 0.000 2.836 33 T HA -0.213 4.137 4.350 0.000 0.000 0.268 33 T C 1.402 176.118 174.700 0.028 0.000 1.080 33 T CA 1.895 64.004 62.100 0.015 0.000 1.128 33 T CB -0.412 68.468 68.868 0.020 0.000 0.839 33 T HN 0.540 nan 8.240 nan 0.000 0.507 34 F N -0.440 119.360 119.950 -0.249 0.000 2.317 34 F HA 0.145 4.672 4.527 0.000 0.000 0.290 34 F C 1.984 177.625 175.800 -0.265 0.000 1.075 34 F CA 0.164 58.027 58.000 -0.228 0.000 1.380 34 F CB -0.332 38.469 39.000 -0.332 0.000 1.093 34 F HN 0.076 nan 8.300 nan 0.000 0.524 35 Y N 1.655 121.661 120.300 -0.490 0.000 2.181 35 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 35 Y C 1.834 177.593 175.900 -0.236 0.000 1.146 35 Y CA 1.835 59.737 58.100 -0.330 0.000 1.164 35 Y CB -0.436 37.978 38.460 -0.076 0.000 0.982 35 Y HN -0.077 nan 8.280 nan 0.000 0.515 36 K N -0.469 119.882 120.400 -0.083 0.000 3.225 36 K HA 0.005 4.325 4.320 0.000 0.000 0.282 36 K C -0.119 176.464 176.600 -0.027 0.000 1.060 36 K CA 0.474 56.730 56.287 -0.052 0.000 1.186 36 K CB -0.752 31.771 32.500 0.038 0.000 1.214 36 K HN 0.517 nan 8.250 nan 0.000 0.428 37 F N -2.665 117.098 119.950 -0.312 0.000 1.798 37 F HA 0.145 4.672 4.527 0.000 0.000 0.311 37 F C 1.117 176.694 175.800 -0.372 0.000 1.089 37 F CA 0.357 58.194 58.000 -0.273 0.000 1.238 37 F CB -0.286 38.583 39.000 -0.218 0.000 1.668 37 F HN -0.050 nan 8.300 nan 0.000 0.415 38 A N 0.473 122.654 122.820 -1.065 0.000 2.121 38 A HA 0.247 4.567 4.320 0.000 0.000 0.218 38 A C 1.328 178.394 177.584 -0.863 0.000 1.154 38 A CA 2.356 53.628 52.037 -1.274 0.000 0.679 38 A CB -0.493 17.638 19.000 -1.449 0.000 0.795 38 A HN 0.332 nan 8.150 nan 0.000 0.458 39 V N -2.845 116.606 119.914 -0.773 0.000 3.889 39 V HA 0.196 4.316 4.120 0.000 0.000 0.184 39 V C 2.528 178.337 176.094 -0.476 0.000 1.311 39 V CA 0.480 62.371 62.300 -0.682 0.000 1.277 39 V CB -0.789 30.380 31.823 -1.090 0.000 1.364 39 V HN 0.350 nan 8.190 nan 0.000 0.567 40 A N 0.155 122.691 122.820 -0.473 0.000 1.883 40 A HA -0.201 4.119 4.320 0.000 0.000 0.217 40 A C 1.965 179.475 177.584 -0.123 0.000 1.186 40 A CA 2.104 54.021 52.037 -0.199 0.000 0.624 40 A CB -0.451 18.506 19.000 -0.072 0.000 0.822 40 A HN 0.533 nan 8.150 nan 0.000 0.444 41 E N -0.270 119.860 120.200 -0.117 0.000 2.106 41 E HA -0.145 4.205 4.350 0.000 0.000 0.192 41 E C 1.968 178.535 176.600 -0.054 0.000 0.984 41 E CA 0.962 57.338 56.400 -0.039 0.000 0.806 41 E CB -0.307 29.414 29.700 0.035 0.000 0.750 41 E HN 0.659 nan 8.360 nan 0.000 0.458 42 K N 1.013 121.324 120.400 -0.147 0.000 2.032 42 K HA -0.192 4.128 4.320 0.000 0.000 0.209 42 K C 2.263 178.827 176.600 -0.059 0.000 1.048 42 K CA 1.515 57.715 56.287 -0.145 0.000 0.927 42 K CB -0.043 32.291 32.500 -0.276 0.000 0.712 42 K HN -0.054 nan 8.250 nan 0.000 0.441 43 R N 0.878 121.350 120.500 -0.046 0.000 2.090 43 R HA -0.083 4.257 4.340 0.000 0.000 0.228 43 R C 2.098 178.494 176.300 0.160 0.000 1.110 43 R CA 1.356 57.501 56.100 0.074 0.000 0.973 43 R CB 0.000 30.327 30.300 0.046 0.000 0.869 43 R HN 0.047 nan 8.270 nan 0.000 0.440 44 K N 0.676 121.115 120.400 0.065 0.000 2.044 44 K HA -0.237 4.083 4.320 0.000 0.000 0.210 44 K C 2.091 178.763 176.600 0.121 0.000 1.049 44 K CA 2.116 58.449 56.287 0.078 0.000 0.927 44 K CB -0.069 32.452 32.500 0.035 0.000 0.713 44 K HN 0.096 nan 8.250 nan 0.000 0.443 45 K N 0.246 120.695 120.400 0.082 0.000 2.002 45 K HA -0.137 4.183 4.320 0.000 0.000 0.209 45 K C 1.992 178.640 176.600 0.080 0.000 1.048 45 K CA 1.398 57.729 56.287 0.072 0.000 0.930 45 K CB -0.197 32.328 32.500 0.041 0.000 0.714 45 K HN 0.160 nan 8.250 nan 0.000 0.438 46 A N -0.080 122.774 122.820 0.057 0.000 1.986 46 A HA -0.190 4.130 4.320 0.000 0.000 0.220 46 A C 1.915 179.463 177.584 -0.059 0.000 1.171 46 A CA 1.510 53.535 52.037 -0.021 0.000 0.640 46 A CB -0.764 18.182 19.000 -0.090 0.000 0.811 46 A HN 0.492 nan 8.150 nan 0.000 0.451 47 Y N -0.844 119.481 120.300 0.042 0.000 2.269 47 Y HA 0.138 4.688 4.550 0.000 0.000 0.294 47 Y C 2.877 178.904 175.900 0.213 0.000 1.120 47 Y CA 0.776 58.941 58.100 0.109 0.000 1.159 47 Y CB -0.369 38.156 38.460 0.109 0.000 1.024 47 Y HN 0.304 nan 8.280 nan 0.000 0.532 48 A N 0.179 123.172 122.820 0.289 0.000 1.902 48 A HA -0.194 4.126 4.320 0.000 0.000 0.217 48 A C 1.798 179.486 177.584 0.173 0.000 1.181 48 A CA 2.118 54.288 52.037 0.222 0.000 0.623 48 A CB -0.733 18.355 19.000 0.147 0.000 0.818 48 A HN 0.352 nan 8.150 nan 0.000 0.443 49 D N -1.046 119.426 120.400 0.120 0.000 2.104 49 D HA -0.143 4.497 4.640 0.000 0.000 0.194 49 D C 1.606 177.941 176.300 0.058 0.000 0.994 49 D CA 1.237 55.281 54.000 0.073 0.000 0.830 49 D CB -0.515 40.311 40.800 0.044 0.000 0.959 49 D HN 0.440 nan 8.370 nan 0.000 0.452 50 F N 0.225 120.089 119.950 -0.143 0.000 2.069 50 F HA -0.254 4.273 4.527 0.000 0.000 0.298 50 F C 1.968 177.626 175.800 -0.237 0.000 1.113 50 F CA 1.556 59.379 58.000 -0.295 0.000 1.214 50 F CB -0.418 38.224 39.000 -0.597 0.000 0.978 50 F HN 0.018 nan 8.300 nan 0.000 0.474 51 Y N -0.666 119.730 120.300 0.160 0.000 2.546 51 Y HA 0.016 4.566 4.550 0.000 0.000 0.287 51 Y C 2.393 178.349 175.900 0.094 0.000 1.158 51 Y CA 0.468 58.647 58.100 0.132 0.000 1.307 51 Y CB -0.302 38.266 38.460 0.179 0.000 1.036 51 Y HN 0.009 nan 8.280 nan 0.000 0.532 52 R N 0.998 121.599 120.500 0.169 0.000 2.070 52 R HA -0.116 4.224 4.340 0.000 0.000 0.233 52 R C 0.841 177.181 176.300 0.067 0.000 1.137 52 R CA 1.981 58.147 56.100 0.109 0.000 0.945 52 R CB -0.081 30.262 30.300 0.071 0.000 0.845 52 R HN 0.159 nan 8.270 nan 0.000 0.430 53 N N -0.193 118.513 118.700 0.010 0.000 2.238 53 N HA -0.047 4.693 4.740 0.000 0.000 0.222 53 N C -0.993 174.496 175.510 -0.034 0.000 1.133 53 N CA -0.162 52.880 53.050 -0.015 0.000 0.854 53 N CB 0.347 38.811 38.487 -0.039 0.000 1.041 53 N HN 0.179 nan 8.380 nan 0.000 0.510 54 Y N 2.386 122.592 120.300 -0.157 0.000 2.610 54 Y HA 0.034 4.584 4.550 0.000 0.000 0.332 54 Y C 0.040 175.911 175.900 -0.048 0.000 1.201 54 Y CA 0.026 58.010 58.100 -0.194 0.000 1.465 54 Y CB 0.434 38.809 38.460 -0.142 0.000 1.283 54 Y HN -0.043 nan 8.280 nan 0.000 0.563 55 D N 3.620 123.611 120.400 -0.682 0.000 2.505 55 D HA 0.134 4.774 4.640 0.000 0.000 0.250 55 D C 0.405 176.230 176.300 -0.791 0.000 1.164 55 D CA 0.033 53.724 54.000 -0.516 0.000 0.870 55 D CB 1.386 42.033 40.800 -0.255 0.000 1.160 55 D HN 0.621 nan 8.370 nan 0.000 0.549 56 S N 3.778 119.080 115.700 -0.663 0.000 2.387 56 S HA -0.142 4.328 4.470 0.000 0.000 0.226 56 S C 1.909 176.467 174.600 -0.070 0.000 1.026 56 S CA 0.251 58.220 58.200 -0.385 0.000 0.972 56 S CB -0.127 63.080 63.200 0.013 0.000 0.814 56 S HN 0.433 nan 8.310 nan 0.000 0.477 57 M N 2.024 121.588 119.600 -0.059 0.000 2.080 57 M HA -0.012 4.468 4.480 0.000 0.000 0.260 57 M C 2.277 178.652 176.300 0.124 0.000 1.068 57 M CA 1.615 56.944 55.300 0.049 0.000 1.109 57 M CB -1.204 31.398 32.600 0.002 0.000 1.342 57 M HN 0.459 nan 8.290 nan 0.000 0.405 58 K N -0.050 120.353 120.400 0.004 0.000 2.044 58 K HA -0.242 4.078 4.320 0.000 0.000 0.210 58 K C 1.750 178.368 176.600 0.030 0.000 1.049 58 K CA 2.008 58.292 56.287 -0.004 0.000 0.927 58 K CB -0.231 32.221 32.500 -0.082 0.000 0.713 58 K HN 0.179 nan 8.250 nan 0.000 0.443 59 D N -0.083 120.329 120.400 0.019 0.000 2.123 59 D HA -0.198 4.442 4.640 0.000 0.000 0.196 59 D C 1.781 178.199 176.300 0.197 0.000 0.992 59 D CA 1.052 55.122 54.000 0.117 0.000 0.833 59 D CB -0.193 40.726 40.800 0.199 0.000 0.954 59 D HN 0.279 nan 8.370 nan 0.000 0.455 60 F N 0.953 120.970 119.950 0.111 0.000 2.113 60 F HA -0.087 4.440 4.527 0.000 0.000 0.297 60 F C 2.271 178.184 175.800 0.188 0.000 1.103 60 F CA 1.365 59.474 58.000 0.182 0.000 1.248 60 F CB -0.179 38.867 39.000 0.077 0.000 0.999 60 F HN -0.155 nan 8.300 nan 0.000 0.475 61 E N 0.861 121.057 120.200 -0.006 0.000 2.058 61 E HA -0.226 4.124 4.350 0.000 0.000 0.194 61 E C 2.043 178.565 176.600 -0.131 0.000 0.997 61 E CA 1.944 58.280 56.400 -0.107 0.000 0.801 61 E CB -0.340 29.399 29.700 0.064 0.000 0.746 61 E HN 0.578 nan 8.360 nan 0.000 0.450 62 E N -0.585 119.581 120.200 -0.057 0.000 2.147 62 E HA -0.258 4.092 4.350 0.000 0.000 0.199 62 E C 2.082 178.624 176.600 -0.098 0.000 1.005 62 E CA 1.516 57.883 56.400 -0.055 0.000 0.810 62 E CB -0.176 29.515 29.700 -0.015 0.000 0.736 62 E HN 0.360 nan 8.360 nan 0.000 0.460 63 M N -0.429 119.101 119.600 -0.116 0.000 2.216 63 M HA -0.056 4.424 4.480 0.000 0.000 0.264 63 M C 2.469 178.583 176.300 -0.310 0.000 1.080 63 M CA 0.849 56.030 55.300 -0.199 0.000 1.153 63 M CB -0.094 32.446 32.600 -0.100 0.000 1.356 63 M HN -0.036 nan 8.290 nan 0.000 0.432 64 R N 0.968 121.350 120.500 -0.196 0.000 2.113 64 R HA -0.220 4.120 4.340 0.000 0.000 0.244 64 R C 1.959 178.189 176.300 -0.116 0.000 1.142 64 R CA 1.931 57.970 56.100 -0.101 0.000 0.953 64 R CB -0.129 29.980 30.300 -0.317 0.000 0.860 64 R HN 0.181 nan 8.270 nan 0.000 0.438 65 K N -0.645 119.677 120.400 -0.129 0.000 2.281 65 K HA -0.086 4.234 4.320 0.000 0.000 0.203 65 K C 1.588 178.135 176.600 -0.088 0.000 1.046 65 K CA 1.300 57.537 56.287 -0.084 0.000 0.938 65 K CB 0.041 32.501 32.500 -0.067 0.000 0.737 65 K HN 0.283 nan 8.250 nan 0.000 0.458 66 A N -0.487 122.257 122.820 -0.127 0.000 2.251 66 A HA 0.220 4.540 4.320 0.000 0.000 0.209 66 A C 1.358 178.866 177.584 -0.127 0.000 1.187 66 A CA 0.729 52.694 52.037 -0.120 0.000 0.823 66 A CB -0.227 18.694 19.000 -0.131 0.000 0.846 66 A HN 0.379 nan 8.150 nan 0.000 0.486 67 G N 0.134 108.853 108.800 -0.135 0.000 2.159 67 G HA2 -0.356 3.603 3.960 0.000 0.000 0.256 67 G HA3 -0.356 3.603 3.960 0.000 0.000 0.256 67 G C 0.941 175.745 174.900 -0.162 0.000 0.977 67 G CA 0.760 45.796 45.100 -0.107 0.000 0.652 67 G HN 1.260 nan 8.290 nan 0.000 0.531 68 I N -2.606 117.768 120.570 -0.326 0.000 2.361 68 I HA 0.295 4.465 4.170 0.000 0.000 0.251 68 I C 1.504 177.412 176.117 -0.348 0.000 1.133 68 I CA 0.343 61.407 61.300 -0.393 0.000 1.413 68 I CB -0.252 37.427 38.000 -0.535 0.000 1.073 68 I HN 0.104 nan 8.210 nan 0.000 0.424 69 F N 1.168 121.117 119.950 -0.002 0.000 2.410 69 F HA 0.218 4.745 4.527 0.000 0.000 0.334 69 F C 1.706 177.523 175.800 0.029 0.000 1.134 69 F CA -0.136 57.882 58.000 0.030 0.000 1.227 69 F CB 0.658 39.695 39.000 0.061 0.000 1.194 69 F HN -0.041 nan 8.300 nan 0.000 0.571 70 Q N 0.560 120.528 119.800 0.279 0.000 2.259 70 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 70 Q C 1.802 177.886 176.000 0.140 0.000 0.938 70 Q CA 1.012 56.910 55.803 0.157 0.000 0.872 70 Q CB 0.207 29.019 28.738 0.124 0.000 0.971 70 Q HN 0.776 nan 8.270 nan 0.000 0.494 71 S N -1.182 114.611 115.700 0.156 0.000 2.556 71 S HA 0.441 4.911 4.470 0.000 0.000 0.216 71 S C 0.216 174.875 174.600 0.098 0.000 0.970 71 S CA -0.003 58.251 58.200 0.091 0.000 0.912 71 S CB 1.020 64.245 63.200 0.042 0.000 0.790 71 S HN 0.271 nan 8.310 nan 0.000 0.504 72 A N 1.638 124.557 122.820 0.166 0.000 2.547 72 A HA 0.643 4.963 4.320 0.000 0.000 0.279 72 A C -0.432 177.264 177.584 0.187 0.000 1.088 72 A CA -0.905 51.238 52.037 0.176 0.000 0.796 72 A CB 0.990 20.128 19.000 0.230 0.000 1.308 72 A HN 0.119 nan 8.150 nan 0.000 0.415 73 K N 0.000 120.471 120.400 0.118 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.336 56.287 0.082 0.000 0.838 73 K CB 0.000 32.534 32.500 0.057 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543