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 1vqy_1_F DATA FIRST_RESID 0 DATA SEQUENCE HXIVEERIYR IRGGKXQEYL KLVREEGIAI QAPILGNLIG YFVTDIGPLS DATA SEQUENCE QVIHXWGYAS LDDRAERRGK LAEDQRWQAF IPRLSVLIES SENRILLPTD DATA SEQUENCE FSPLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.004 0.000 0.993 0 H CA 0.000 56.049 56.048 0.001 0.000 1.023 0 H CB 0.000 29.763 29.762 0.002 0.000 1.292 3 V N 3.095 123.060 119.914 0.085 0.000 2.448 3 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 3 V C -0.227 175.939 176.094 0.121 0.000 1.025 3 V CA -0.392 61.962 62.300 0.089 0.000 0.859 3 V CB 1.547 33.391 31.823 0.035 0.000 0.988 3 V HN 0.875 nan 8.190 nan 0.000 0.431 4 E N 3.797 124.113 120.200 0.194 0.000 2.146 4 E HA 0.318 4.668 4.350 -0.000 0.000 0.282 4 E C -0.557 176.124 176.600 0.135 0.000 0.989 4 E CA -0.395 56.117 56.400 0.187 0.000 0.799 4 E CB 1.136 31.010 29.700 0.290 0.000 1.088 4 E HN 0.779 nan 8.360 nan 0.000 0.397 5 E N 4.851 125.083 120.200 0.054 0.000 2.156 5 E HA 0.238 4.588 4.350 -0.000 0.000 0.279 5 E C -0.917 175.639 176.600 -0.075 0.000 0.965 5 E CA -0.618 55.772 56.400 -0.017 0.000 0.789 5 E CB 0.824 30.512 29.700 -0.020 0.000 1.098 5 E HN 0.414 nan 8.360 nan 0.000 0.397 6 R N 4.416 124.767 120.500 -0.248 0.000 2.393 6 R HA 0.451 4.791 4.340 -0.000 0.000 0.315 6 R C -0.840 175.165 176.300 -0.491 0.000 0.952 6 R CA -0.735 55.124 56.100 -0.401 0.000 0.842 6 R CB 1.153 31.036 30.300 -0.696 0.000 1.163 6 R HN 0.463 nan 8.270 nan 0.000 0.450 7 I N 3.795 124.249 120.570 -0.193 0.000 2.410 7 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 7 I C -1.019 175.208 176.117 0.183 0.000 1.009 7 I CA -0.626 60.638 61.300 -0.060 0.000 1.111 7 I CB 0.956 38.957 38.000 0.002 0.000 1.262 7 I HN 0.354 nan 8.210 nan 0.000 0.443 8 Y N 4.543 124.866 120.300 0.039 0.000 2.393 8 Y HA 0.548 5.098 4.550 -0.000 0.000 0.341 8 Y C 0.175 176.060 175.900 -0.025 0.000 0.988 8 Y CA -1.495 56.621 58.100 0.026 0.000 1.078 8 Y CB 1.683 40.170 38.460 0.045 0.000 1.203 8 Y HN 0.445 nan 8.280 nan 0.000 0.453 9 R N 3.781 124.355 120.500 0.123 0.000 2.207 9 R HA 0.501 4.841 4.340 -0.000 0.000 0.334 9 R C -1.057 175.235 176.300 -0.014 0.000 1.013 9 R CA -0.493 55.630 56.100 0.038 0.000 0.858 9 R CB 0.289 30.605 30.300 0.027 0.000 1.094 9 R HN 0.475 nan 8.270 nan 0.000 0.457 10 I N 4.425 124.966 120.570 -0.049 0.000 2.440 10 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 10 I C 0.903 177.004 176.117 -0.027 0.000 0.995 10 I CA -0.614 60.639 61.300 -0.078 0.000 1.306 10 I CB 1.028 38.944 38.000 -0.142 0.000 1.407 10 I HN 0.576 nan 8.210 nan 0.000 0.501 11 R N 2.949 123.440 120.500 -0.015 0.000 2.640 11 R HA 0.114 4.454 4.340 -0.000 0.000 0.270 11 R C 0.545 176.848 176.300 0.005 0.000 1.024 11 R CA -0.105 55.993 56.100 -0.003 0.000 1.085 11 R CB -0.044 30.256 30.300 0.001 0.000 0.963 11 R HN 0.861 nan 8.270 nan 0.000 0.426 12 G N 0.400 109.203 108.800 0.006 0.000 2.150 12 G HA2 0.222 4.182 3.960 -0.000 0.000 0.250 12 G HA3 0.222 4.182 3.960 -0.000 0.000 0.250 12 G C 1.043 175.952 174.900 0.015 0.000 1.179 12 G CA 0.374 45.480 45.100 0.010 0.000 0.934 12 G HN 0.843 nan 8.290 nan 0.000 0.453 13 G N 1.512 110.324 108.800 0.020 0.000 2.176 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 13 G C 0.648 175.568 174.900 0.033 0.000 0.979 13 G CA 0.826 45.940 45.100 0.024 0.000 0.641 13 G HN 0.776 nan 8.290 nan 0.000 0.530 17 E N 0.347 120.606 120.200 0.098 0.000 2.047 17 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 17 E C 1.702 178.366 176.600 0.108 0.000 0.987 17 E CA 1.052 57.500 56.400 0.081 0.000 0.799 17 E CB 0.040 29.779 29.700 0.065 0.000 0.752 17 E HN 0.253 nan 8.360 nan 0.000 0.449 18 Y N 1.178 121.501 120.300 0.039 0.000 2.128 18 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 18 Y C 1.913 177.860 175.900 0.078 0.000 1.154 18 Y CA 1.678 59.816 58.100 0.064 0.000 1.149 18 Y CB -0.206 38.312 38.460 0.097 0.000 0.976 18 Y HN 0.025 nan 8.280 nan 0.000 0.505 19 L N 0.328 121.682 121.223 0.218 0.000 2.083 19 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 19 L C 2.657 179.514 176.870 -0.022 0.000 1.083 19 L CA 1.792 56.686 54.840 0.090 0.000 0.752 19 L CB -0.580 41.552 42.059 0.121 0.000 0.899 19 L HN 0.182 nan 8.230 nan 0.000 0.433 20 K N 0.674 121.078 120.400 0.008 0.000 2.057 20 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 20 K C 2.175 178.772 176.600 -0.004 0.000 1.049 20 K CA 1.297 57.583 56.287 -0.002 0.000 0.931 20 K CB -0.073 32.435 32.500 0.014 0.000 0.714 20 K HN 0.214 nan 8.250 nan 0.000 0.440 21 L N 0.543 121.767 121.223 0.002 0.000 2.012 21 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 21 L C 2.432 179.381 176.870 0.133 0.000 1.073 21 L CA 1.092 55.993 54.840 0.102 0.000 0.748 21 L CB -0.411 41.662 42.059 0.023 0.000 0.891 21 L HN 0.040 nan 8.230 nan 0.000 0.431 22 V N -0.386 119.505 119.914 -0.039 0.000 2.307 22 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 22 V C 2.629 178.622 176.094 -0.168 0.000 1.045 22 V CA 1.888 64.114 62.300 -0.124 0.000 1.024 22 V CB -0.674 30.955 31.823 -0.323 0.000 0.651 22 V HN 0.439 nan 8.190 nan 0.000 0.449 23 R N 0.165 120.572 120.500 -0.156 0.000 2.091 23 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 23 R C 2.128 178.370 176.300 -0.096 0.000 1.136 23 R CA 2.128 58.149 56.100 -0.133 0.000 0.959 23 R CB -0.108 30.134 30.300 -0.096 0.000 0.856 23 R HN 0.639 nan 8.270 nan 0.000 0.437 24 E N -1.417 118.745 120.200 -0.065 0.000 2.400 24 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 24 E C 1.007 177.570 176.600 -0.062 0.000 1.012 24 E CA 0.533 56.906 56.400 -0.047 0.000 0.875 24 E CB 0.617 30.307 29.700 -0.016 0.000 0.859 24 E HN 0.459 nan 8.360 nan 0.000 0.498 25 E N -0.625 119.509 120.200 -0.110 0.000 3.454 25 E HA 0.072 4.422 4.350 -0.000 0.000 0.208 25 E C 1.916 178.236 176.600 -0.466 0.000 1.153 25 E CA 0.382 56.653 56.400 -0.216 0.000 1.553 25 E CB -0.098 29.527 29.700 -0.125 0.000 1.423 25 E HN 0.130 nan 8.360 nan 0.000 0.662 26 G N 1.837 110.154 108.800 -0.806 0.000 2.446 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 26 G C 1.522 176.314 174.900 -0.179 0.000 1.168 26 G CA 0.879 45.429 45.100 -0.916 0.000 0.771 26 G HN 0.102 nan 8.290 nan 0.000 0.551 27 I N 1.432 121.926 120.570 -0.127 0.000 2.439 27 I HA 0.105 4.275 4.170 -0.000 0.000 0.251 27 I C 2.969 179.069 176.117 -0.028 0.000 1.139 27 I CA 1.055 62.339 61.300 -0.026 0.000 1.438 27 I CB -0.189 37.749 38.000 -0.104 0.000 1.085 27 I HN 0.183 nan 8.210 nan 0.000 0.427 28 A N 0.158 122.933 122.820 -0.074 0.000 1.972 28 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 28 A C 2.279 179.837 177.584 -0.045 0.000 1.169 28 A CA 1.733 53.737 52.037 -0.055 0.000 0.635 28 A CB -0.794 18.168 19.000 -0.064 0.000 0.810 28 A HN 0.472 nan 8.150 nan 0.000 0.446 29 I N -1.405 119.133 120.570 -0.054 0.000 2.206 29 I HA -0.214 3.956 4.170 -0.000 0.000 0.239 29 I C 2.768 178.826 176.117 -0.099 0.000 1.078 29 I CA 1.492 62.773 61.300 -0.033 0.000 1.367 29 I CB -0.419 37.617 38.000 0.059 0.000 1.078 29 I HN 0.421 nan 8.210 nan 0.000 0.413 30 Q N 0.990 120.704 119.800 -0.144 0.000 2.050 30 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 30 Q C 2.315 178.246 176.000 -0.115 0.000 0.980 30 Q CA 2.001 57.609 55.803 -0.325 0.000 0.840 30 Q CB -0.095 28.489 28.738 -0.256 0.000 0.898 30 Q HN 0.540 nan 8.270 nan 0.000 0.424 31 A N 1.110 123.984 122.820 0.089 0.000 1.858 31 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 31 A C -0.468 177.174 177.584 0.097 0.000 1.190 31 A CA 1.305 53.472 52.037 0.217 0.000 0.617 31 A CB -1.614 17.476 19.000 0.150 0.000 0.827 31 A HN 0.390 nan 8.150 nan 0.000 0.443 32 P HA -0.133 nan 4.420 nan 0.000 0.216 32 P C 1.309 178.602 177.300 -0.011 0.000 1.150 32 P CA 1.033 64.135 63.100 0.004 0.000 0.837 32 P CB -0.112 31.581 31.700 -0.012 0.000 0.786 33 I N -1.634 118.905 120.570 -0.052 0.000 2.233 33 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 33 I C 2.277 178.358 176.117 -0.061 0.000 1.093 33 I CA 1.138 62.391 61.300 -0.079 0.000 1.380 33 I CB -0.509 37.399 38.000 -0.154 0.000 1.067 33 I HN -0.142 nan 8.210 nan 0.000 0.413 34 L N -0.057 121.112 121.223 -0.090 0.000 2.240 34 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 34 L C 1.948 178.858 176.870 0.066 0.000 1.106 34 L CA 1.163 55.976 54.840 -0.044 0.000 0.793 34 L CB -0.621 41.223 42.059 -0.358 0.000 0.927 34 L HN 0.576 nan 8.230 nan 0.000 0.446 35 G N 0.019 108.866 108.800 0.078 0.000 2.345 35 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 35 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 35 G C 0.323 175.249 174.900 0.043 0.000 1.058 35 G CA 0.244 45.377 45.100 0.054 0.000 0.632 35 G HN 0.354 nan 8.290 nan 0.000 0.508 36 N N 0.009 118.739 118.700 0.049 0.000 2.716 36 N HA 0.405 5.145 4.740 -0.000 0.000 0.245 36 N C -0.535 174.946 175.510 -0.049 0.000 1.495 36 N CA -0.517 52.522 53.050 -0.019 0.000 0.759 36 N CB 0.366 38.806 38.487 -0.078 0.000 1.261 36 N HN 0.520 nan 8.380 nan 0.000 0.515 37 L N 2.646 123.802 121.223 -0.113 0.000 2.654 37 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 37 L C 0.860 177.503 176.870 -0.378 0.000 1.169 37 L CA 0.741 55.247 54.840 -0.555 0.000 0.947 37 L CB -0.009 41.702 42.059 -0.581 0.000 1.232 37 L HN 0.500 nan 8.230 nan 0.000 0.486 38 I N 3.666 123.999 120.570 -0.395 0.000 2.429 38 I HA 0.227 4.397 4.170 -0.000 0.000 0.247 38 I C 1.169 177.141 176.117 -0.242 0.000 1.099 38 I CA 0.761 61.923 61.300 -0.230 0.000 1.422 38 I CB -0.150 37.761 38.000 -0.147 0.000 1.112 38 I HN 0.761 nan 8.210 nan 0.000 0.430 39 G N -0.922 107.659 108.800 -0.366 0.000 2.732 39 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 39 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 39 G C -2.273 172.186 174.900 -0.734 0.000 1.448 39 G CA -0.216 44.557 45.100 -0.545 0.000 0.911 39 G HN -0.134 nan 8.290 nan 0.000 0.528 40 Y N 0.750 120.416 120.300 -1.056 0.000 2.354 40 Y HA 0.720 5.270 4.550 -0.000 0.000 0.330 40 Y C -1.229 174.202 175.900 -0.782 0.000 1.011 40 Y CA -1.193 56.500 58.100 -0.679 0.000 1.099 40 Y CB 1.553 39.787 38.460 -0.376 0.000 1.179 40 Y HN 0.478 nan 8.280 nan 0.000 0.442 41 F N 3.460 123.486 119.950 0.126 0.000 2.588 41 F HA 0.742 5.269 4.527 0.000 0.000 0.314 41 F C -0.870 175.002 175.800 0.120 0.000 1.069 41 F CA -1.434 56.627 58.000 0.103 0.000 0.931 41 F CB 1.480 40.494 39.000 0.024 0.000 1.260 41 F HN 0.014 nan 8.300 nan 0.000 0.465 42 V N 0.725 120.819 119.914 0.299 0.000 2.513 42 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 42 V C -0.236 175.943 176.094 0.143 0.000 1.035 42 V CA -0.872 61.545 62.300 0.195 0.000 0.889 42 V CB 1.705 33.623 31.823 0.158 0.000 0.988 42 V HN 0.819 nan 8.190 nan 0.000 0.440 43 T N 2.936 117.547 114.554 0.095 0.000 2.834 43 T HA 0.092 4.442 4.350 -0.000 0.000 0.298 43 T C 0.706 175.433 174.700 0.044 0.000 0.966 43 T CA 0.146 62.277 62.100 0.053 0.000 1.141 43 T CB 1.081 69.969 68.868 0.033 0.000 0.905 43 T HN 0.898 nan 8.240 nan 0.000 0.535 44 D N 2.028 122.447 120.400 0.032 0.000 2.394 44 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 44 D C 0.040 176.350 176.300 0.016 0.000 0.990 44 D CA 0.290 54.306 54.000 0.028 0.000 0.902 44 D CB 0.388 41.205 40.800 0.028 0.000 1.038 44 D HN 0.534 nan 8.370 nan 0.000 0.499 45 I N 0.093 120.668 120.570 0.008 0.000 2.512 45 I HA 0.613 4.783 4.170 -0.000 0.000 0.287 45 I C 0.395 176.511 176.117 -0.002 0.000 1.069 45 I CA -0.554 60.748 61.300 0.003 0.000 1.056 45 I CB 1.952 39.952 38.000 -0.001 0.000 1.229 45 I HN 0.160 nan 8.210 nan 0.000 0.429 46 G N 6.742 115.542 108.800 0.001 0.000 2.247 46 G HA2 0.031 3.991 3.960 -0.000 0.000 0.229 46 G HA3 0.031 3.991 3.960 -0.000 0.000 0.229 46 G C -3.166 171.737 174.900 0.004 0.000 1.345 46 G CA -0.855 44.245 45.100 -0.001 0.000 1.100 46 G HN 0.351 nan 8.290 nan 0.000 0.473 47 P HA 0.526 nan 4.420 nan 0.000 0.271 47 P C -0.035 177.274 177.300 0.014 0.000 1.226 47 P CA -0.041 63.065 63.100 0.010 0.000 0.765 47 P CB 0.539 32.246 31.700 0.011 0.000 0.835 48 L N 1.306 122.538 121.223 0.015 0.000 2.400 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 48 L C 1.180 178.061 176.870 0.019 0.000 1.061 48 L CA -0.912 53.939 54.840 0.019 0.000 0.799 48 L CB 0.548 42.617 42.059 0.017 0.000 1.240 48 L HN 0.401 nan 8.230 nan 0.000 0.461 49 S N 0.602 116.315 115.700 0.022 0.000 3.491 49 S HA -0.228 4.242 4.470 -0.000 0.000 0.371 49 S C -0.233 174.374 174.600 0.011 0.000 0.980 49 S CA 0.751 58.961 58.200 0.016 0.000 1.204 49 S CB -0.838 62.367 63.200 0.010 0.000 0.915 49 S HN 0.655 nan 8.310 nan 0.000 0.482 50 Q N 0.982 120.798 119.800 0.026 0.000 2.340 50 Q HA 0.652 4.992 4.340 -0.000 0.000 0.268 50 Q C -0.351 175.682 176.000 0.054 0.000 1.031 50 Q CA -0.638 55.187 55.803 0.036 0.000 0.804 50 Q CB 1.885 30.645 28.738 0.036 0.000 1.286 50 Q HN 0.498 nan 8.270 nan 0.000 0.448 51 V N 1.548 121.496 119.914 0.057 0.000 2.769 51 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 51 V C -0.466 175.663 176.094 0.058 0.000 1.058 51 V CA -0.737 61.626 62.300 0.105 0.000 0.952 51 V CB 1.625 33.551 31.823 0.172 0.000 1.019 51 V HN 0.781 nan 8.190 nan 0.000 0.445 52 I N 3.788 124.400 120.570 0.071 0.000 2.569 52 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 52 I C -0.433 175.643 176.117 -0.069 0.000 1.088 52 I CA -0.402 60.899 61.300 0.002 0.000 1.047 52 I CB 2.060 40.113 38.000 0.088 0.000 1.237 52 I HN 1.086 nan 8.210 nan 0.000 0.421 56 G N 1.660 110.342 108.800 -0.197 0.000 2.348 56 G HA2 0.699 4.659 3.960 -0.000 0.000 0.312 56 G HA3 0.699 4.659 3.960 -0.000 0.000 0.312 56 G C -1.834 172.818 174.900 -0.414 0.000 1.126 56 G CA -0.310 44.677 45.100 -0.188 0.000 0.865 56 G HN 0.343 nan 8.290 nan 0.000 0.474 57 Y N 0.033 120.375 120.300 0.070 0.000 2.553 57 Y HA 0.506 5.056 4.550 -0.000 0.000 0.347 57 Y C 1.025 176.940 175.900 0.025 0.000 1.019 57 Y CA -0.381 57.745 58.100 0.045 0.000 1.032 57 Y CB 2.308 40.788 38.460 0.033 0.000 1.284 57 Y HN 0.613 nan 8.280 nan 0.000 0.466 58 A N 1.182 124.114 122.820 0.188 0.000 1.968 58 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 58 A C 0.610 178.245 177.584 0.084 0.000 1.169 58 A CA 1.612 53.710 52.037 0.101 0.000 0.638 58 A CB -0.364 18.680 19.000 0.073 0.000 0.812 58 A HN 0.713 nan 8.150 nan 0.000 0.446 59 S N -3.377 112.377 115.700 0.091 0.000 2.615 59 S HA 0.554 5.024 4.470 -0.000 0.000 0.269 59 S C 0.306 174.902 174.600 -0.008 0.000 1.161 59 S CA -0.428 57.796 58.200 0.040 0.000 0.817 59 S CB 0.448 63.656 63.200 0.014 0.000 1.131 59 S HN 0.062 nan 8.310 nan 0.000 0.467 60 L N 0.654 121.856 121.223 -0.035 0.000 2.093 60 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 60 L C 1.732 178.528 176.870 -0.123 0.000 1.085 60 L CA 1.414 56.198 54.840 -0.094 0.000 0.755 60 L CB -0.584 41.440 42.059 -0.058 0.000 0.904 60 L HN 0.701 nan 8.230 nan 0.000 0.435 61 D N -0.220 120.134 120.400 -0.076 0.000 2.144 61 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 61 D C 1.745 177.990 176.300 -0.091 0.000 0.984 61 D CA 1.278 55.234 54.000 -0.073 0.000 0.834 61 D CB -0.149 40.626 40.800 -0.042 0.000 0.955 61 D HN 0.255 nan 8.370 nan 0.000 0.465 62 D N 0.026 120.379 120.400 -0.078 0.000 2.144 62 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 62 D C 1.992 178.177 176.300 -0.191 0.000 0.984 62 D CA 0.784 54.743 54.000 -0.068 0.000 0.834 62 D CB 0.093 40.903 40.800 0.016 0.000 0.955 62 D HN 0.014 nan 8.370 nan 0.000 0.465 63 R N -0.053 120.194 120.500 -0.420 0.000 2.083 63 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 63 R C 2.144 178.159 176.300 -0.474 0.000 1.137 63 R CA 1.615 57.159 56.100 -0.926 0.000 0.951 63 R CB -0.382 29.254 30.300 -1.107 0.000 0.851 63 R HN 0.193 nan 8.270 nan 0.000 0.434 64 A N 0.413 123.062 122.820 -0.286 0.000 1.883 64 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 64 A C 2.079 179.580 177.584 -0.138 0.000 1.186 64 A CA 1.902 53.831 52.037 -0.179 0.000 0.624 64 A CB -0.864 18.064 19.000 -0.119 0.000 0.822 64 A HN 0.493 nan 8.150 nan 0.000 0.444 65 E N -0.228 119.901 120.200 -0.118 0.000 2.058 65 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 65 E C 2.331 178.881 176.600 -0.083 0.000 0.997 65 E CA 1.761 58.113 56.400 -0.079 0.000 0.801 65 E CB -0.415 29.251 29.700 -0.056 0.000 0.746 65 E HN 0.761 nan 8.360 nan 0.000 0.450 66 R N -0.745 119.696 120.500 -0.099 0.000 2.093 66 R HA 0.142 4.482 4.340 -0.000 0.000 0.224 66 R C 2.888 179.110 176.300 -0.129 0.000 1.101 66 R CA 1.273 57.326 56.100 -0.078 0.000 0.979 66 R CB -0.253 30.054 30.300 0.011 0.000 0.877 66 R HN 0.200 nan 8.270 nan 0.000 0.441 67 R N 0.009 120.408 120.500 -0.167 0.000 2.115 67 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 67 R C 2.327 178.556 176.300 -0.119 0.000 1.111 67 R CA 1.193 57.189 56.100 -0.173 0.000 0.976 67 R CB -0.312 29.884 30.300 -0.173 0.000 0.870 67 R HN 0.311 nan 8.270 nan 0.000 0.445 68 G N 1.389 110.134 108.800 -0.092 0.000 2.408 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 68 G C 1.262 176.132 174.900 -0.049 0.000 1.150 68 G CA 0.410 45.478 45.100 -0.055 0.000 0.776 68 G HN 0.212 nan 8.290 nan 0.000 0.542 69 K N -0.492 119.868 120.400 -0.067 0.000 2.002 69 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 69 K C 2.396 178.947 176.600 -0.081 0.000 1.048 69 K CA 1.101 57.351 56.287 -0.061 0.000 0.930 69 K CB -0.386 32.077 32.500 -0.062 0.000 0.714 69 K HN 0.253 nan 8.250 nan 0.000 0.438 70 L N 1.284 122.410 121.223 -0.161 0.000 2.013 70 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 70 L C 2.180 178.971 176.870 -0.132 0.000 1.073 70 L CA 2.113 56.777 54.840 -0.293 0.000 0.753 70 L CB -0.717 41.020 42.059 -0.536 0.000 0.890 70 L HN 0.162 nan 8.230 nan 0.000 0.432 71 A N -1.368 121.440 122.820 -0.019 0.000 2.019 71 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 71 A C 2.109 179.777 177.584 0.141 0.000 1.164 71 A CA 1.687 53.816 52.037 0.152 0.000 0.644 71 A CB -0.539 18.523 19.000 0.103 0.000 0.805 71 A HN 0.660 nan 8.150 nan 0.000 0.449 72 E N -0.124 120.119 120.200 0.072 0.000 2.474 72 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 72 E C -0.062 176.583 176.600 0.076 0.000 1.041 72 E CA -0.269 56.170 56.400 0.064 0.000 0.874 72 E CB 0.154 29.872 29.700 0.031 0.000 0.914 72 E HN 0.572 nan 8.360 nan 0.000 0.498 73 D N 0.483 120.939 120.400 0.092 0.000 2.383 73 D HA -0.030 4.610 4.640 -0.000 0.000 0.252 73 D C 1.058 177.448 176.300 0.150 0.000 1.166 73 D CA 0.339 54.398 54.000 0.099 0.000 0.879 73 D CB 1.287 42.134 40.800 0.079 0.000 1.164 73 D HN 0.121 nan 8.370 nan 0.000 0.462 74 Q N 4.421 124.283 119.800 0.105 0.000 2.224 74 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 74 Q C 2.123 178.192 176.000 0.114 0.000 0.970 74 Q CA 1.263 57.123 55.803 0.096 0.000 0.865 74 Q CB -0.415 28.360 28.738 0.061 0.000 0.922 74 Q HN 0.648 nan 8.270 nan 0.000 0.445 75 R N -1.151 119.428 120.500 0.132 0.000 2.073 75 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 75 R C 2.227 178.666 176.300 0.233 0.000 1.120 75 R CA 1.210 57.396 56.100 0.144 0.000 0.967 75 R CB -0.352 30.016 30.300 0.113 0.000 0.862 75 R HN 0.796 nan 8.270 nan 0.000 0.436 76 W N 2.206 123.544 121.300 0.063 0.000 2.363 76 W HA -0.231 4.429 4.660 -0.000 0.000 0.296 76 W C 1.492 178.102 176.519 0.151 0.000 1.212 76 W CA 1.459 58.877 57.345 0.121 0.000 1.260 76 W CB 0.048 29.551 29.460 0.072 0.000 1.131 76 W HN 0.244 nan 8.180 nan 0.000 0.530 77 Q N -0.084 119.824 119.800 0.180 0.000 2.119 77 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 77 Q C 2.456 178.445 176.000 -0.017 0.000 0.972 77 Q CA 1.856 57.690 55.803 0.051 0.000 0.847 77 Q CB -0.490 28.297 28.738 0.081 0.000 0.903 77 Q HN 0.228 nan 8.270 nan 0.000 0.433 78 A N -0.062 122.776 122.820 0.029 0.000 2.014 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 78 A C 1.741 179.315 177.584 -0.017 0.000 1.163 78 A CA 0.771 52.814 52.037 0.010 0.000 0.652 78 A CB -0.428 18.599 19.000 0.043 0.000 0.808 78 A HN 0.448 nan 8.150 nan 0.000 0.449 79 F N -0.305 119.531 119.950 -0.191 0.000 2.179 79 F HA 0.040 4.567 4.527 -0.000 0.000 0.292 79 F C 1.724 177.277 175.800 -0.412 0.000 1.089 79 F CA 1.135 58.970 58.000 -0.275 0.000 1.295 79 F CB -0.187 38.641 39.000 -0.286 0.000 1.041 79 F HN 0.163 nan 8.300 nan 0.000 0.487 80 I N 1.691 121.879 120.570 -0.636 0.000 2.335 80 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 80 I C -1.101 174.708 176.117 -0.513 0.000 1.129 80 I CA 1.270 62.105 61.300 -0.774 0.000 1.402 80 I CB -1.427 36.096 38.000 -0.797 0.000 1.069 80 I HN 0.029 nan 8.210 nan 0.000 0.424 81 P HA -0.122 nan 4.420 nan 0.000 0.218 81 P C 1.551 178.686 177.300 -0.274 0.000 1.149 81 P CA 1.494 64.444 63.100 -0.250 0.000 0.817 81 P CB -0.147 31.451 31.700 -0.170 0.000 0.785 82 R N -1.168 119.107 120.500 -0.375 0.000 2.115 82 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 82 R C 2.064 178.135 176.300 -0.382 0.000 1.100 82 R CA 0.742 56.632 56.100 -0.349 0.000 0.980 82 R CB -0.973 29.109 30.300 -0.364 0.000 0.875 82 R HN 0.187 nan 8.270 nan 0.000 0.445 83 L N 0.351 121.230 121.223 -0.573 0.000 2.095 83 L HA -0.023 4.317 4.340 -0.000 0.000 0.204 83 L C 2.008 178.792 176.870 -0.145 0.000 1.080 83 L CA 1.610 56.217 54.840 -0.387 0.000 0.759 83 L CB -0.154 41.599 42.059 -0.511 0.000 0.914 83 L HN -0.037 nan 8.230 nan 0.000 0.439 84 S N -1.438 114.149 115.700 -0.190 0.000 2.383 84 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 84 S C 1.897 176.446 174.600 -0.085 0.000 1.026 84 S CA 1.231 59.359 58.200 -0.119 0.000 0.981 84 S CB -0.388 62.734 63.200 -0.130 0.000 0.818 84 S HN 0.336 nan 8.310 nan 0.000 0.472 85 V N 1.822 121.682 119.914 -0.090 0.000 3.026 85 V HA -0.006 4.114 4.120 -0.000 0.000 0.265 85 V C 1.247 177.322 176.094 -0.033 0.000 1.121 85 V CA 1.278 63.541 62.300 -0.062 0.000 1.142 85 V CB -0.474 31.308 31.823 -0.068 0.000 0.730 85 V HN 0.468 nan 8.190 nan 0.000 0.503 86 L N -0.619 120.599 121.223 -0.008 0.000 2.607 86 L HA 0.343 4.683 4.340 -0.000 0.000 0.228 86 L C 0.441 177.319 176.870 0.013 0.000 1.123 86 L CA 0.097 54.956 54.840 0.033 0.000 0.890 86 L CB 0.136 42.264 42.059 0.115 0.000 1.103 86 L HN 0.129 nan 8.230 nan 0.000 0.468 87 I N 0.160 120.716 120.570 -0.023 0.000 2.304 87 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 87 I C 1.011 177.088 176.117 -0.066 0.000 1.018 87 I CA -0.255 60.999 61.300 -0.077 0.000 1.260 87 I CB 1.510 39.407 38.000 -0.171 0.000 1.390 87 I HN 0.053 nan 8.210 nan 0.000 0.475 88 E N 2.835 123.006 120.200 -0.048 0.000 2.086 88 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 88 E C 0.432 177.014 176.600 -0.030 0.000 0.975 88 E CA 0.687 57.068 56.400 -0.031 0.000 0.813 88 E CB 0.424 30.114 29.700 -0.017 0.000 0.768 88 E HN 0.559 nan 8.360 nan 0.000 0.457 89 S N -0.573 115.110 115.700 -0.029 0.000 2.556 89 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 89 S C -1.333 173.268 174.600 0.002 0.000 1.135 89 S CA -0.495 57.699 58.200 -0.009 0.000 0.858 89 S CB 1.582 64.789 63.200 0.013 0.000 1.114 89 S HN 0.144 nan 8.310 nan 0.000 0.468 90 S N 1.631 117.349 115.700 0.030 0.000 2.550 90 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 90 S C -1.340 173.343 174.600 0.139 0.000 1.145 90 S CA -0.837 57.438 58.200 0.125 0.000 0.852 90 S CB 1.774 64.966 63.200 -0.013 0.000 1.119 90 S HN 0.951 nan 8.310 nan 0.000 0.465 91 E N 0.430 120.748 120.200 0.197 0.000 2.429 91 E HA 0.679 5.029 4.350 -0.000 0.000 0.280 91 E C -1.735 174.931 176.600 0.111 0.000 1.068 91 E CA -1.055 55.419 56.400 0.123 0.000 0.837 91 E CB 1.142 30.887 29.700 0.075 0.000 1.357 91 E HN 0.717 nan 8.360 nan 0.000 0.455 92 N N -0.018 118.725 118.700 0.071 0.000 2.732 92 N HA 0.598 5.338 4.740 -0.000 0.000 0.259 92 N C -1.346 174.183 175.510 0.031 0.000 1.402 92 N CA -0.900 52.176 53.050 0.043 0.000 0.829 92 N CB 1.844 40.365 38.487 0.058 0.000 1.495 92 N HN 0.826 nan 8.380 nan 0.000 0.511 93 R N -0.892 119.624 120.500 0.026 0.000 2.692 93 R HA 0.557 4.896 4.340 -0.000 0.000 0.269 93 R C -1.353 174.967 176.300 0.033 0.000 1.030 93 R CA -0.980 55.135 56.100 0.024 0.000 0.882 93 R CB 0.928 31.237 30.300 0.014 0.000 1.250 93 R HN 0.353 nan 8.270 nan 0.000 0.465 94 I N 3.207 123.795 120.570 0.029 0.000 2.328 94 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 94 I C -0.205 175.926 176.117 0.024 0.000 1.012 94 I CA -0.748 60.574 61.300 0.037 0.000 1.195 94 I CB 1.070 39.088 38.000 0.030 0.000 1.350 94 I HN 0.509 nan 8.210 nan 0.000 0.464 95 L N 6.818 128.056 121.223 0.026 0.000 2.275 95 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 95 L C -0.225 176.647 176.870 0.003 0.000 1.046 95 L CA -0.575 54.270 54.840 0.008 0.000 0.805 95 L CB 1.210 43.270 42.059 0.003 0.000 1.193 95 L HN 0.321 nan 8.230 nan 0.000 0.426 96 L N 4.724 125.939 121.223 -0.014 0.000 2.265 96 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 96 L C -1.952 174.882 176.870 -0.059 0.000 1.033 96 L CA -1.919 52.905 54.840 -0.025 0.000 0.814 96 L CB 0.955 43.000 42.059 -0.024 0.000 1.203 96 L HN 0.372 nan 8.230 nan 0.000 0.423 97 P HA 0.069 nan 4.420 nan 0.000 0.266 97 P C 0.083 177.275 177.300 -0.179 0.000 1.195 97 P CA -0.239 62.793 63.100 -0.114 0.000 0.768 97 P CB 0.466 32.115 31.700 -0.086 0.000 0.838 98 T N -1.611 112.749 114.554 -0.322 0.000 2.788 98 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 98 T C 0.940 175.396 174.700 -0.406 0.000 1.007 98 T CA -0.421 61.381 62.100 -0.495 0.000 1.005 98 T CB 0.419 68.614 68.868 -1.123 0.000 1.012 98 T HN 0.455 nan 8.240 nan 0.000 0.530 99 D N -0.171 120.054 120.400 -0.291 0.000 2.378 99 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 99 D C 0.793 177.086 176.300 -0.012 0.000 0.980 99 D CA 0.393 54.335 54.000 -0.096 0.000 0.907 99 D CB -0.705 40.102 40.800 0.011 0.000 0.899 99 D HN 0.705 nan 8.370 nan 0.000 0.527 100 F N -1.338 118.613 119.950 0.001 0.000 2.708 100 F HA 0.451 4.978 4.527 0.000 0.000 0.300 100 F C 0.346 176.145 175.800 -0.001 0.000 1.118 100 F CA -1.377 56.623 58.000 -0.000 0.000 1.307 100 F CB -0.304 38.696 39.000 -0.001 0.000 0.986 100 F HN -0.132 nan 8.300 nan 0.000 0.522 101 S N 2.181 117.796 115.700 -0.142 0.000 2.452 101 S HA 0.343 4.813 4.470 -0.000 0.000 0.284 101 S C -1.386 173.206 174.600 -0.013 0.000 1.171 101 S CA -1.220 56.934 58.200 -0.076 0.000 1.064 101 S CB 0.985 64.095 63.200 -0.150 0.000 0.967 101 S HN -0.010 nan 8.310 nan 0.000 0.484 102 P HA -0.056 nan 4.420 nan 0.000 0.217 102 P C -0.134 177.166 177.300 0.000 0.000 1.148 102 P CA 0.594 63.704 63.100 0.017 0.000 0.828 102 P CB 0.149 31.863 31.700 0.024 0.000 0.783 103 L N -0.019 121.198 121.223 -0.009 0.000 2.261 103 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 103 L C 0.467 177.321 176.870 -0.027 0.000 1.059 103 L CA 0.182 55.013 54.840 -0.015 0.000 0.816 103 L CB -0.502 41.550 42.059 -0.012 0.000 1.191 103 L HN -0.128 nan 8.230 nan 0.000 0.431 104 R N 0.000 120.486 120.500 -0.023 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 104 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535