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 1rv6_1_V DATA FIRST_RESID 22 DATA SEQUENCE VVPFQEVWGR SYcRALERLV DVVSEYPSEV EHMFSPSCVS LLRcTGCcGD DATA SEQUENCE ENLHcVPVET ANVTMQLLKI RSGDRPSYVE LTFSQHVRcE cRPL 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 176.115 176.094 0.036 0.000 1.182 22 V CA 0.000 62.319 62.300 0.031 0.000 1.235 22 V CB 0.000 31.844 31.823 0.035 0.000 1.184 23 V N 6.512 126.448 119.914 0.037 0.000 2.446 23 V HA 0.230 4.350 4.120 0.001 0.000 0.276 23 V C -1.353 174.776 176.094 0.059 0.000 1.030 23 V CA -0.775 61.548 62.300 0.038 0.000 1.033 23 V CB 0.734 32.573 31.823 0.026 0.000 0.993 23 V HN 0.786 nan 8.190 nan 0.000 0.477 24 P HA 0.067 nan 4.420 nan 0.000 0.271 24 P C 0.724 178.104 177.300 0.133 0.000 1.218 24 P CA -0.347 62.812 63.100 0.100 0.000 0.780 24 P CB 0.762 32.510 31.700 0.080 0.000 0.901 25 F N 2.309 122.286 119.950 0.044 0.000 2.115 25 F HA -0.257 4.271 4.527 0.001 0.000 0.300 25 F C 2.201 178.064 175.800 0.105 0.000 1.092 25 F CA 1.895 59.935 58.000 0.067 0.000 1.245 25 F CB -0.381 38.639 39.000 0.034 0.000 0.995 25 F HN 0.348 nan 8.300 nan 0.000 0.481 26 Q N -0.299 119.564 119.800 0.106 0.000 2.224 26 Q HA -0.175 4.165 4.340 0.001 0.000 0.203 26 Q C 2.078 178.081 176.000 0.006 0.000 0.970 26 Q CA 1.569 57.388 55.803 0.026 0.000 0.865 26 Q CB -0.179 28.615 28.738 0.094 0.000 0.922 26 Q HN 0.601 nan 8.270 nan 0.000 0.445 27 E N -0.276 119.928 120.200 0.006 0.000 2.112 27 E HA -0.114 4.236 4.350 0.001 0.000 0.190 27 E C 2.058 178.639 176.600 -0.032 0.000 0.979 27 E CA 0.881 57.283 56.400 0.002 0.000 0.814 27 E CB 0.203 29.911 29.700 0.013 0.000 0.762 27 E HN 0.125 nan 8.360 nan 0.000 0.460 28 V N 1.422 121.291 119.914 -0.075 0.000 2.295 28 V HA -0.252 3.869 4.120 0.001 0.000 0.246 28 V C 2.002 178.017 176.094 -0.132 0.000 1.049 28 V CA 1.640 63.881 62.300 -0.098 0.000 1.024 28 V CB -0.639 31.125 31.823 -0.100 0.000 0.648 28 V HN 0.531 nan 8.190 nan 0.000 0.447 29 W N 1.319 122.353 121.300 -0.444 0.000 2.332 29 W HA -0.176 4.484 4.660 0.001 0.000 0.321 29 W C 2.302 178.733 176.519 -0.147 0.000 1.219 29 W CA 2.094 59.214 57.345 -0.376 0.000 1.277 29 W CB -0.763 28.368 29.460 -0.547 0.000 1.161 29 W HN 0.363 nan 8.180 nan 0.000 0.476 30 G N 0.554 109.378 108.800 0.039 0.000 2.462 30 G HA2 -0.300 3.661 3.960 0.001 0.000 0.220 30 G HA3 -0.300 3.661 3.960 0.001 0.000 0.220 30 G C 1.597 176.471 174.900 -0.044 0.000 1.121 30 G CA 0.833 45.944 45.100 0.018 0.000 0.758 30 G HN 0.263 nan 8.290 nan 0.000 0.559 31 R N 0.033 120.490 120.500 -0.070 0.000 2.236 31 R HA 0.071 4.412 4.340 0.001 0.000 0.208 31 R C 2.347 178.587 176.300 -0.100 0.000 1.036 31 R CA 1.213 57.274 56.100 -0.066 0.000 1.001 31 R CB 0.194 30.464 30.300 -0.051 0.000 0.896 31 R HN 0.494 nan 8.270 nan 0.000 0.464 32 S N -1.925 113.675 115.700 -0.168 0.000 2.632 32 S HA 0.043 4.514 4.470 0.001 0.000 0.237 32 S C 1.210 175.651 174.600 -0.265 0.000 1.037 32 S CA -0.652 57.431 58.200 -0.195 0.000 1.009 32 S CB -0.131 62.951 63.200 -0.196 0.000 0.974 32 S HN 0.278 nan 8.310 nan 0.000 0.544 33 Y N 2.045 122.057 120.300 -0.480 0.000 2.084 33 Y HA 0.303 4.854 4.550 0.001 0.000 0.279 33 Y C 0.839 176.566 175.900 -0.290 0.000 1.119 33 Y CA 0.861 58.619 58.100 -0.569 0.000 1.101 33 Y CB -0.341 37.709 38.460 -0.683 0.000 0.989 33 Y HN 0.503 nan 8.280 nan 0.000 0.484 34 c N 2.878 121.260 118.600 -0.362 0.000 3.029 34 c HA 0.608 5.178 4.570 0.001 0.000 0.396 34 c C -1.425 172.592 174.090 -0.122 0.000 1.072 34 c CA -0.470 55.640 56.329 -0.365 0.000 1.269 34 c CB -0.611 41.544 42.510 -0.592 0.000 1.684 34 c HN 0.712 nan 8.230 nan 0.000 0.510 35 R N 4.015 124.458 120.500 -0.094 0.000 2.716 35 R HA 0.834 5.174 4.340 0.001 0.000 0.271 35 R C -0.865 175.424 176.300 -0.019 0.000 1.028 35 R CA -0.468 55.611 56.100 -0.035 0.000 0.883 35 R CB 1.129 31.418 30.300 -0.019 0.000 1.250 35 R HN 0.919 nan 8.270 nan 0.000 0.465 36 A N 1.908 124.732 122.820 0.006 0.000 2.376 36 A HA 0.463 4.783 4.320 0.001 0.000 0.298 36 A C -0.883 176.700 177.584 -0.002 0.000 1.271 36 A CA -0.332 51.721 52.037 0.027 0.000 0.926 36 A CB -0.050 18.980 19.000 0.049 0.000 1.141 36 A HN 0.484 nan 8.150 nan 0.000 0.539 37 L N 2.168 123.381 121.223 -0.017 0.000 2.322 37 L HA 0.344 4.685 4.340 0.001 0.000 0.281 37 L C 0.311 177.151 176.870 -0.050 0.000 1.014 37 L CA -0.219 54.602 54.840 -0.033 0.000 0.815 37 L CB 1.500 43.537 42.059 -0.038 0.000 1.247 37 L HN 0.744 nan 8.230 nan 0.000 0.421 38 E N 4.555 124.725 120.200 -0.050 0.000 2.585 38 E HA 0.058 4.408 4.350 0.001 0.000 0.252 38 E C -0.503 176.057 176.600 -0.068 0.000 0.981 38 E CA 0.437 56.798 56.400 -0.064 0.000 0.943 38 E CB 0.382 30.050 29.700 -0.053 0.000 0.923 38 E HN 0.481 nan 8.360 nan 0.000 0.486 39 R N 2.586 123.034 120.500 -0.087 0.000 2.867 39 R HA 0.509 4.849 4.340 0.001 0.000 0.268 39 R C -0.891 175.351 176.300 -0.097 0.000 1.014 39 R CA -0.939 55.112 56.100 -0.080 0.000 0.946 39 R CB 0.878 31.135 30.300 -0.071 0.000 1.208 39 R HN 0.259 nan 8.270 nan 0.000 0.477 40 L N 2.163 123.337 121.223 -0.082 0.000 2.290 40 L HA 0.423 4.763 4.340 0.001 0.000 0.284 40 L C -0.654 176.160 176.870 -0.093 0.000 1.078 40 L CA -0.952 53.833 54.840 -0.090 0.000 0.815 40 L CB 1.546 43.566 42.059 -0.065 0.000 1.162 40 L HN 0.384 nan 8.230 nan 0.000 0.435 41 V N 2.132 121.971 119.914 -0.126 0.000 2.540 41 V HA 0.240 4.360 4.120 0.001 0.000 0.302 41 V C -0.381 175.656 176.094 -0.096 0.000 1.035 41 V CA -0.997 61.235 62.300 -0.113 0.000 0.873 41 V CB 2.131 33.862 31.823 -0.154 0.000 0.992 41 V HN 0.594 nan 8.190 nan 0.000 0.428 42 D N 2.533 122.908 120.400 -0.042 0.000 2.455 42 D HA 0.112 4.752 4.640 0.001 0.000 0.241 42 D C 1.216 177.530 176.300 0.024 0.000 1.138 42 D CA 0.012 54.011 54.000 -0.002 0.000 0.877 42 D CB 1.770 42.585 40.800 0.026 0.000 1.187 42 D HN 0.223 nan 8.370 nan 0.000 0.451 43 V N 2.616 122.559 119.914 0.048 0.000 2.287 43 V HA -0.250 3.871 4.120 0.001 0.000 0.248 43 V C 2.422 178.610 176.094 0.157 0.000 1.053 43 V CA 1.975 64.334 62.300 0.098 0.000 1.027 43 V CB -0.660 31.137 31.823 -0.045 0.000 0.646 43 V HN 0.649 nan 8.190 nan 0.000 0.447 44 V N -0.389 119.619 119.914 0.158 0.000 2.720 44 V HA -0.165 3.955 4.120 0.001 0.000 0.256 44 V C 2.417 178.578 176.094 0.112 0.000 1.082 44 V CA 2.181 64.585 62.300 0.173 0.000 1.101 44 V CB -1.014 30.907 31.823 0.164 0.000 0.693 44 V HN 0.624 nan 8.190 nan 0.000 0.479 45 S N -0.201 115.547 115.700 0.079 0.000 2.489 45 S HA -0.056 4.414 4.470 0.001 0.000 0.228 45 S C 1.772 176.383 174.600 0.018 0.000 0.995 45 S CA 0.908 59.132 58.200 0.039 0.000 0.934 45 S CB -0.338 62.874 63.200 0.019 0.000 0.771 45 S HN 0.730 nan 8.310 nan 0.000 0.522 46 E N -0.136 120.100 120.200 0.060 0.000 2.307 46 E HA 0.113 4.463 4.350 0.001 0.000 0.195 46 E C -0.444 175.904 176.600 -0.421 0.000 0.975 46 E CA 0.490 56.849 56.400 -0.069 0.000 0.878 46 E CB 0.081 29.910 29.700 0.214 0.000 0.845 46 E HN 0.734 nan 8.360 nan 0.000 0.488 47 Y N 1.029 121.329 120.300 -0.000 0.000 2.495 47 Y HA 0.214 4.765 4.550 0.001 0.000 0.362 47 Y C -1.676 174.252 175.900 0.048 0.000 0.956 47 Y CA -1.883 56.208 58.100 -0.014 0.000 1.127 47 Y CB 1.097 39.503 38.460 -0.091 0.000 1.173 47 Y HN -0.015 nan 8.280 nan 0.000 0.639 48 P HA -0.164 nan 4.420 nan 0.000 0.225 48 P C 1.413 178.774 177.300 0.101 0.000 1.148 48 P CA 1.425 64.577 63.100 0.086 0.000 0.779 48 P CB 0.257 31.977 31.700 0.034 0.000 0.780 49 S N -1.229 114.540 115.700 0.115 0.000 2.515 49 S HA -0.043 4.427 4.470 0.001 0.000 0.231 49 S C 0.939 175.627 174.600 0.147 0.000 0.987 49 S CA 0.336 58.603 58.200 0.111 0.000 0.936 49 S CB -0.733 62.528 63.200 0.102 0.000 0.766 49 S HN 0.059 nan 8.310 nan 0.000 0.528 50 E N 2.313 122.646 120.200 0.221 0.000 1.924 50 E HA 0.213 4.564 4.350 0.001 0.000 0.261 50 E C 1.034 177.750 176.600 0.193 0.000 1.088 50 E CA -0.074 56.488 56.400 0.270 0.000 0.909 50 E CB 1.132 31.151 29.700 0.532 0.000 1.112 50 E HN 0.500 nan 8.360 nan 0.000 0.425 51 V N 0.015 119.984 119.914 0.092 0.000 2.627 51 V HA -0.078 4.042 4.120 0.001 0.000 0.239 51 V C 1.603 177.673 176.094 -0.041 0.000 1.077 51 V CA 0.353 62.676 62.300 0.038 0.000 1.103 51 V CB -0.491 31.343 31.823 0.017 0.000 0.802 51 V HN 0.248 nan 8.190 nan 0.000 0.482 52 E N 0.930 121.045 120.200 -0.141 0.000 2.169 52 E HA -0.167 4.184 4.350 0.001 0.000 0.202 52 E C 0.727 177.035 176.600 -0.486 0.000 1.016 52 E CA 2.079 58.253 56.400 -0.376 0.000 0.817 52 E CB -0.571 28.757 29.700 -0.619 0.000 0.736 52 E HN 0.892 nan 8.360 nan 0.000 0.462 53 H N -1.775 117.255 119.070 -0.067 0.000 2.896 53 H HA 0.563 5.120 4.556 0.001 0.000 0.318 53 H C -0.541 174.704 175.328 -0.139 0.000 1.409 53 H CA -1.083 54.879 56.048 -0.143 0.000 1.328 53 H CB 1.197 30.792 29.762 -0.279 0.000 1.940 53 H HN -0.149 nan 8.280 nan 0.000 0.665 54 M N 1.862 121.445 119.600 -0.028 0.000 2.093 54 M HA 0.292 4.772 4.480 0.001 0.000 0.297 54 M C -1.429 174.788 176.300 -0.138 0.000 0.938 54 M CA -0.401 54.887 55.300 -0.020 0.000 0.920 54 M CB 1.234 33.840 32.600 0.010 0.000 1.517 54 M HN 0.280 nan 8.290 nan 0.000 0.427 55 F N 1.048 121.025 119.950 0.044 0.000 2.380 55 F HA 0.399 4.926 4.527 -0.000 0.000 0.325 55 F C 0.926 176.733 175.800 0.012 0.000 1.136 55 F CA 0.017 58.026 58.000 0.015 0.000 1.171 55 F CB 1.202 40.212 39.000 0.016 0.000 1.230 55 F HN 0.425 nan 8.300 nan 0.000 0.554 56 S N 4.194 120.014 115.700 0.201 0.000 2.756 56 S HA 0.515 4.985 4.470 0.001 0.000 0.303 56 S C -2.852 171.807 174.600 0.098 0.000 1.135 56 S CA -1.611 56.656 58.200 0.112 0.000 1.066 56 S CB 0.985 64.222 63.200 0.062 0.000 1.008 56 S HN 0.298 nan 8.310 nan 0.000 0.482 57 P HA 0.226 nan 4.420 nan 0.000 0.276 57 P C 0.645 177.998 177.300 0.089 0.000 1.244 57 P CA -0.466 62.669 63.100 0.059 0.000 0.801 57 P CB 1.032 32.745 31.700 0.023 0.000 1.006 58 S N -0.438 115.311 115.700 0.081 0.000 2.562 58 S HA 0.060 4.530 4.470 0.001 0.000 0.221 58 S C 0.898 175.533 174.600 0.059 0.000 0.975 58 S CA -0.049 58.217 58.200 0.110 0.000 0.918 58 S CB -1.214 62.045 63.200 0.098 0.000 0.772 58 S HN 0.716 nan 8.310 nan 0.000 0.531 59 C N 0.410 119.716 119.300 0.011 0.000 2.898 59 C HA 0.946 5.406 4.460 0.001 0.000 0.304 59 C C -0.477 174.458 174.990 -0.092 0.000 1.237 59 C CA -0.708 58.285 59.018 -0.042 0.000 1.529 59 C CB 1.149 28.867 27.740 -0.037 0.000 2.021 59 C HN 0.525 nan 8.230 nan 0.000 0.474 60 V N 0.148 119.952 119.914 -0.183 0.000 3.001 60 V HA 0.790 4.911 4.120 0.001 0.000 0.314 60 V C -0.021 175.927 176.094 -0.244 0.000 1.099 60 V CA -0.300 61.851 62.300 -0.248 0.000 0.989 60 V CB 1.419 32.964 31.823 -0.465 0.000 1.040 60 V HN 1.216 nan 8.190 nan 0.000 0.434 61 S N 2.510 118.090 115.700 -0.200 0.000 2.448 61 S HA 0.674 5.144 4.470 0.001 0.000 0.279 61 S C -0.587 173.892 174.600 -0.202 0.000 1.195 61 S CA -0.402 57.699 58.200 -0.166 0.000 1.051 61 S CB -0.786 62.349 63.200 -0.109 0.000 0.948 61 S HN 0.620 nan 8.310 nan 0.000 0.493 62 L N 4.913 126.016 121.223 -0.200 0.000 2.370 62 L HA 0.539 4.879 4.340 0.001 0.000 0.266 62 L C -0.658 176.115 176.870 -0.162 0.000 1.002 62 L CA -1.021 53.700 54.840 -0.198 0.000 0.818 62 L CB 1.791 43.700 42.059 -0.250 0.000 1.325 62 L HN 0.491 nan 8.230 nan 0.000 0.418 63 L N 3.785 124.923 121.223 -0.142 0.000 2.361 63 L HA 0.363 4.704 4.340 0.001 0.000 0.278 63 L C -0.078 176.662 176.870 -0.217 0.000 1.113 63 L CA -0.097 54.672 54.840 -0.117 0.000 0.849 63 L CB 0.087 42.115 42.059 -0.052 0.000 1.155 63 L HN 0.445 nan 8.230 nan 0.000 0.452 64 R N 1.940 122.345 120.500 -0.158 0.000 2.686 64 R HA 0.365 4.706 4.340 0.001 0.000 0.283 64 R C -1.229 175.123 176.300 0.086 0.000 0.978 64 R CA -0.719 55.279 56.100 -0.170 0.000 0.897 64 R CB 1.890 32.077 30.300 -0.188 0.000 1.192 64 R HN 0.547 nan 8.270 nan 0.000 0.457 65 c N 1.895 120.715 118.600 0.367 0.000 2.651 65 c HA 0.327 4.898 4.570 0.001 0.000 0.410 65 c C 1.125 175.232 174.090 0.030 0.000 1.372 65 c CA 0.394 56.802 56.329 0.132 0.000 1.707 65 c CB -0.335 42.197 42.510 0.037 0.000 2.501 65 c HN 0.614 nan 8.230 nan 0.000 0.598 66 T N 1.811 116.346 114.554 -0.032 0.000 2.894 66 T HA 0.792 5.142 4.350 0.001 0.000 0.309 66 T C -0.547 174.084 174.700 -0.114 0.000 1.208 66 T CA 0.395 62.461 62.100 -0.057 0.000 1.016 66 T CB 1.689 70.531 68.868 -0.043 0.000 1.192 66 T HN 1.305 nan 8.240 nan 0.000 0.491 67 G N 0.358 109.078 108.800 -0.133 0.000 2.340 67 G HA2 0.308 4.269 3.960 0.001 0.000 0.300 67 G HA3 0.308 4.269 3.960 0.001 0.000 0.300 67 G C 0.603 175.383 174.900 -0.200 0.000 1.488 67 G CA -0.016 44.965 45.100 -0.198 0.000 0.878 67 G HN 1.209 nan 8.290 nan 0.000 0.618 68 C N -1.532 117.633 119.300 -0.225 0.000 2.594 68 C HA 0.383 4.843 4.460 0.001 0.000 0.265 68 C C 2.077 176.949 174.990 -0.196 0.000 1.351 68 C CA 0.042 58.957 59.018 -0.172 0.000 1.744 68 C CB -1.701 25.960 27.740 -0.132 0.000 1.890 68 C HN 1.498 nan 8.230 nan 0.000 0.551 69 c N 0.776 119.144 118.600 -0.386 0.000 4.320 69 c HA -0.073 4.497 4.570 0.001 0.000 0.281 69 c C 2.093 176.199 174.090 0.026 0.000 1.432 69 c CA 1.337 57.395 56.329 -0.451 0.000 1.884 69 c CB -2.331 40.011 42.510 -0.280 0.000 1.378 69 c HN 1.638 nan 8.230 nan 0.000 0.771 70 G N 0.112 108.973 108.800 0.102 0.000 2.196 70 G HA2 -0.261 3.700 3.960 0.001 0.000 0.268 70 G HA3 -0.261 3.700 3.960 0.001 0.000 0.268 70 G C -0.360 174.685 174.900 0.243 0.000 0.975 70 G CA 1.278 46.588 45.100 0.351 0.000 0.648 70 G HN 0.998 nan 8.290 nan 0.000 0.538 71 D N -1.523 118.952 120.400 0.125 0.000 2.937 71 D HA 0.417 5.058 4.640 0.001 0.000 0.215 71 D C 0.972 177.302 176.300 0.049 0.000 1.274 71 D CA 0.040 54.098 54.000 0.096 0.000 0.869 71 D CB 0.505 41.365 40.800 0.100 0.000 1.675 71 D HN 0.189 nan 8.370 nan 0.000 0.538 72 E N 2.158 122.383 120.200 0.042 0.000 2.511 72 E HA -0.043 4.307 4.350 0.001 0.000 0.196 72 E C 0.025 176.634 176.600 0.015 0.000 1.066 72 E CA 0.387 56.799 56.400 0.020 0.000 0.871 72 E CB 0.007 29.717 29.700 0.017 0.000 0.863 72 E HN 0.274 nan 8.360 nan 0.000 0.520 73 N N 0.603 119.320 118.700 0.027 0.000 2.203 73 N HA 0.201 4.941 4.740 0.001 0.000 0.207 73 N C -0.386 175.149 175.510 0.042 0.000 1.130 73 N CA 0.069 53.133 53.050 0.023 0.000 0.861 73 N CB 0.837 39.339 38.487 0.025 0.000 1.005 73 N HN 0.185 nan 8.380 nan 0.000 0.507 74 L N 0.856 122.110 121.223 0.053 0.000 2.319 74 L HA 0.459 4.799 4.340 0.001 0.000 0.267 74 L C -0.286 176.655 176.870 0.118 0.000 1.011 74 L CA -0.979 53.910 54.840 0.082 0.000 0.818 74 L CB 1.839 43.923 42.059 0.041 0.000 1.316 74 L HN 0.144 nan 8.230 nan 0.000 0.432 75 H N -0.562 118.465 119.070 -0.072 0.000 2.928 75 H HA 0.292 4.848 4.556 0.001 0.000 0.371 75 H C -1.367 173.891 175.328 -0.116 0.000 1.186 75 H CA -1.205 54.786 56.048 -0.094 0.000 1.134 75 H CB 1.376 31.098 29.762 -0.068 0.000 1.824 75 H HN 0.633 nan 8.280 nan 0.000 0.554 76 c N 3.616 122.071 118.600 -0.242 0.000 2.281 76 c HA 0.579 5.149 4.570 0.001 0.000 0.336 76 c C 0.272 174.173 174.090 -0.315 0.000 1.217 76 c CA -0.086 56.068 56.329 -0.293 0.000 1.730 76 c CB -1.772 40.598 42.510 -0.234 0.000 2.338 76 c HN 0.569 nan 8.230 nan 0.000 0.521 77 V N 5.262 124.962 119.914 -0.356 0.000 2.769 77 V HA 0.794 4.914 4.120 0.001 0.000 0.312 77 V C -2.593 173.332 176.094 -0.281 0.000 1.061 77 V CA -2.298 59.806 62.300 -0.326 0.000 0.931 77 V CB 1.770 33.374 31.823 -0.365 0.000 1.010 77 V HN 0.724 nan 8.190 nan 0.000 0.433 78 P HA 0.171 nan 4.420 nan 0.000 0.271 78 P C 0.097 177.260 177.300 -0.229 0.000 1.216 78 P CA 0.242 63.100 63.100 -0.404 0.000 0.771 78 P CB 1.977 33.206 31.700 -0.785 0.000 0.864 79 V N 2.065 121.887 119.914 -0.154 0.000 3.572 79 V HA 0.170 4.290 4.120 0.001 0.000 0.260 79 V C 0.655 176.710 176.094 -0.066 0.000 1.324 79 V CA 0.726 62.968 62.300 -0.096 0.000 1.068 79 V CB 0.029 31.808 31.823 -0.073 0.000 0.837 79 V HN 0.621 nan 8.190 nan 0.000 0.450 80 E N 0.365 120.529 120.200 -0.061 0.000 2.304 80 E HA 0.466 4.817 4.350 0.001 0.000 0.277 80 E C -0.860 175.731 176.600 -0.015 0.000 0.898 80 E CA -0.195 56.188 56.400 -0.029 0.000 0.764 80 E CB 2.106 31.799 29.700 -0.013 0.000 1.216 80 E HN 0.358 nan 8.360 nan 0.000 0.419 81 T N 0.338 114.896 114.554 0.006 0.000 2.926 81 T HA 0.955 5.305 4.350 0.001 0.000 0.289 81 T C -0.474 174.252 174.700 0.044 0.000 1.054 81 T CA -0.548 61.581 62.100 0.048 0.000 1.015 81 T CB 1.820 70.731 68.868 0.071 0.000 1.167 81 T HN 0.526 nan 8.240 nan 0.000 0.526 82 A N 1.105 123.959 122.820 0.058 0.000 2.606 82 A HA 0.722 5.043 4.320 0.001 0.000 0.293 82 A C -1.082 176.534 177.584 0.052 0.000 1.082 82 A CA -1.087 50.977 52.037 0.044 0.000 0.685 82 A CB 1.222 20.243 19.000 0.036 0.000 1.284 82 A HN 0.787 nan 8.150 nan 0.000 0.408 83 N N 0.333 119.059 118.700 0.044 0.000 2.499 83 N HA 0.514 5.254 4.740 0.001 0.000 0.281 83 N C -0.414 175.131 175.510 0.059 0.000 1.098 83 N CA 0.005 53.086 53.050 0.052 0.000 0.979 83 N CB 1.765 40.272 38.487 0.033 0.000 1.121 83 N HN 0.843 nan 8.380 nan 0.000 0.466 84 V N -0.997 118.971 119.914 0.090 0.000 2.823 84 V HA 0.691 4.812 4.120 0.001 0.000 0.312 84 V C 0.021 176.188 176.094 0.122 0.000 1.072 84 V CA -0.673 61.685 62.300 0.096 0.000 0.937 84 V CB 1.823 33.705 31.823 0.099 0.000 1.013 84 V HN 0.487 nan 8.190 nan 0.000 0.430 85 T N 5.449 120.053 114.554 0.084 0.000 2.829 85 T HA 0.753 5.104 4.350 0.001 0.000 0.280 85 T C -0.401 174.345 174.700 0.077 0.000 0.999 85 T CA -0.367 61.768 62.100 0.058 0.000 0.983 85 T CB 1.320 70.195 68.868 0.013 0.000 0.968 85 T HN 0.760 nan 8.240 nan 0.000 0.446 86 M N 2.190 121.842 119.600 0.087 0.000 2.530 86 M HA 0.399 4.879 4.480 0.001 0.000 0.307 86 M C -0.505 175.780 176.300 -0.026 0.000 1.161 86 M CA -0.932 54.412 55.300 0.073 0.000 0.903 86 M CB 2.521 35.213 32.600 0.153 0.000 1.711 86 M HN 0.407 nan 8.290 nan 0.000 0.451 87 Q N 2.890 122.665 119.800 -0.041 0.000 2.288 87 Q HA 0.588 4.929 4.340 0.001 0.000 0.258 87 Q C -1.109 174.815 176.000 -0.126 0.000 0.957 87 Q CA 0.022 55.727 55.803 -0.164 0.000 0.919 87 Q CB 1.225 29.975 28.738 0.019 0.000 1.185 87 Q HN 0.471 nan 8.270 nan 0.000 0.408 88 L N 2.563 123.657 121.223 -0.215 0.000 2.303 88 L HA 0.609 4.950 4.340 0.001 0.000 0.256 88 L C -0.541 176.302 176.870 -0.045 0.000 1.034 88 L CA -0.997 53.807 54.840 -0.060 0.000 0.832 88 L CB 1.526 43.588 42.059 0.004 0.000 1.403 88 L HN 0.539 nan 8.230 nan 0.000 0.419 89 L N 0.893 122.156 121.223 0.066 0.000 2.333 89 L HA 0.547 4.888 4.340 0.001 0.000 0.269 89 L C -0.486 176.416 176.870 0.054 0.000 1.010 89 L CA -0.685 54.190 54.840 0.058 0.000 0.818 89 L CB 2.302 44.394 42.059 0.055 0.000 1.306 89 L HN 0.468 nan 8.230 nan 0.000 0.430 90 K N 2.585 122.943 120.400 -0.069 0.000 2.483 90 K HA 0.544 4.865 4.320 0.001 0.000 0.256 90 K C -1.206 175.273 176.600 -0.201 0.000 0.961 90 K CA -0.324 55.794 56.287 -0.282 0.000 0.873 90 K CB 0.942 33.171 32.500 -0.452 0.000 1.107 90 K HN 0.471 nan 8.250 nan 0.000 0.432 91 I N 4.292 124.768 120.570 -0.156 0.000 2.325 91 I HA 0.299 4.470 4.170 0.001 0.000 0.291 91 I C 0.452 176.503 176.117 -0.110 0.000 1.019 91 I CA -0.584 60.658 61.300 -0.097 0.000 1.302 91 I CB 1.188 39.163 38.000 -0.042 0.000 1.401 91 I HN 0.494 nan 8.210 nan 0.000 0.485 92 R N 3.462 123.897 120.500 -0.108 0.000 2.536 92 R HA 0.272 4.612 4.340 0.001 0.000 0.279 92 R C 1.302 177.633 176.300 0.051 0.000 1.001 92 R CA -0.208 55.841 56.100 -0.084 0.000 1.027 92 R CB 1.554 31.738 30.300 -0.194 0.000 1.096 92 R HN 0.696 nan 8.270 nan 0.000 0.502 93 S N 0.932 116.735 115.700 0.172 0.000 2.407 93 S HA -0.244 4.227 4.470 0.001 0.000 0.244 93 S C 1.183 175.808 174.600 0.042 0.000 1.077 93 S CA 2.284 60.539 58.200 0.091 0.000 1.159 93 S CB -0.174 63.080 63.200 0.089 0.000 1.045 93 S HN 0.888 nan 8.310 nan 0.000 0.438 94 G N -1.460 107.363 108.800 0.038 0.000 3.988 94 G HA2 0.117 4.077 3.960 0.001 0.000 0.195 94 G HA3 0.117 4.077 3.960 0.001 0.000 0.195 94 G C 0.362 175.267 174.900 0.008 0.000 1.060 94 G CA 0.468 45.578 45.100 0.016 0.000 0.847 94 G HN 0.342 nan 8.290 nan 0.000 0.515 95 D N 0.806 121.211 120.400 0.008 0.000 2.097 95 D HA 0.117 4.758 4.640 0.001 0.000 0.197 95 D C 1.107 177.395 176.300 -0.020 0.000 0.984 95 D CA 0.985 54.982 54.000 -0.006 0.000 0.826 95 D CB 0.275 41.067 40.800 -0.012 0.000 0.973 95 D HN 0.341 nan 8.370 nan 0.000 0.460 96 R N -1.703 118.778 120.500 -0.033 0.000 5.082 96 R HA 0.007 4.348 4.340 0.001 0.000 0.241 96 R C -2.791 173.475 176.300 -0.057 0.000 0.927 96 R CA -0.746 55.333 56.100 -0.034 0.000 1.151 96 R CB 0.210 30.494 30.300 -0.026 0.000 1.325 96 R HN -0.034 nan 8.270 nan 0.000 0.636 97 P HA 0.266 nan 4.420 nan 0.000 0.278 97 P C -1.032 176.245 177.300 -0.038 0.000 1.238 97 P CA -0.245 62.823 63.100 -0.053 0.000 0.794 97 P CB 1.378 33.062 31.700 -0.025 0.000 0.955 98 S N 1.056 116.727 115.700 -0.048 0.000 2.568 98 S HA 0.398 4.869 4.470 0.001 0.000 0.293 98 S C -1.073 173.566 174.600 0.065 0.000 1.089 98 S CA -0.441 57.758 58.200 -0.003 0.000 0.945 98 S CB 1.019 64.190 63.200 -0.049 0.000 1.077 98 S HN 0.475 nan 8.310 nan 0.000 0.485 99 Y N 2.065 122.351 120.300 -0.022 0.000 2.320 99 Y HA 0.707 5.257 4.550 0.000 0.000 0.324 99 Y C -0.457 175.445 175.900 0.003 0.000 1.190 99 Y CA -0.289 57.809 58.100 -0.002 0.000 1.215 99 Y CB 0.823 39.281 38.460 -0.004 0.000 1.221 99 Y HN 0.453 nan 8.280 nan 0.000 0.486 100 V N 5.612 125.242 119.914 -0.474 0.000 3.012 100 V HA 0.390 4.511 4.120 0.001 0.000 0.307 100 V C -1.637 174.127 176.094 -0.551 0.000 1.166 100 V CA -0.675 61.420 62.300 -0.342 0.000 0.974 100 V CB 2.355 34.119 31.823 -0.098 0.000 1.040 100 V HN 0.904 nan 8.190 nan 0.000 0.428 101 E N 5.825 125.810 120.200 -0.358 0.000 2.114 101 E HA 0.499 4.849 4.350 0.001 0.000 0.266 101 E C -1.244 175.193 176.600 -0.271 0.000 0.896 101 E CA -0.404 55.824 56.400 -0.286 0.000 0.750 101 E CB 1.886 31.502 29.700 -0.140 0.000 1.121 101 E HN 0.523 nan 8.360 nan 0.000 0.413 102 L N 3.054 124.085 121.223 -0.320 0.000 2.282 102 L HA 0.347 4.687 4.340 0.001 0.000 0.288 102 L C 0.474 177.038 176.870 -0.510 0.000 1.033 102 L CA -0.733 53.776 54.840 -0.552 0.000 0.807 102 L CB 1.421 42.996 42.059 -0.806 0.000 1.209 102 L HN 0.522 nan 8.230 nan 0.000 0.423 103 T N -0.499 113.808 114.554 -0.412 0.000 2.845 103 T HA 0.662 5.012 4.350 0.001 0.000 0.288 103 T C -0.465 173.933 174.700 -0.504 0.000 0.980 103 T CA -0.408 61.519 62.100 -0.288 0.000 1.071 103 T CB 0.864 69.674 68.868 -0.098 0.000 0.941 103 T HN 0.166 nan 8.240 nan 0.000 0.487 104 F N 0.394 120.376 119.950 0.054 0.000 2.631 104 F HA 0.666 5.194 4.527 0.001 0.000 0.328 104 F C 0.561 176.356 175.800 -0.008 0.000 1.067 104 F CA -1.292 56.717 58.000 0.015 0.000 0.969 104 F CB 2.097 41.096 39.000 -0.002 0.000 1.332 104 F HN 0.645 nan 8.300 nan 0.000 0.490 105 S N 1.288 117.100 115.700 0.187 0.000 2.433 105 S HA 0.390 4.861 4.470 0.001 0.000 0.310 105 S C -0.939 173.702 174.600 0.068 0.000 1.097 105 S CA -0.739 57.523 58.200 0.104 0.000 1.103 105 S CB 0.472 63.721 63.200 0.081 0.000 0.992 105 S HN 0.470 nan 8.310 nan 0.000 0.469 106 Q N 3.365 123.204 119.800 0.065 0.000 2.235 106 Q HA 0.260 4.600 4.340 0.001 0.000 0.250 106 Q C -0.534 175.541 176.000 0.124 0.000 0.909 106 Q CA -0.226 55.592 55.803 0.024 0.000 0.910 106 Q CB 0.970 29.725 28.738 0.028 0.000 1.223 106 Q HN 0.781 nan 8.270 nan 0.000 0.432 107 H N 0.621 119.684 119.070 -0.010 0.000 2.742 107 H HA 0.142 4.698 4.556 0.001 0.000 0.302 107 H C 0.834 176.153 175.328 -0.015 0.000 1.069 107 H CA -0.621 55.417 56.048 -0.017 0.000 1.446 107 H CB 1.068 30.813 29.762 -0.029 0.000 1.462 107 H HN 0.296 nan 8.280 nan 0.000 0.499 108 V N 3.871 123.845 119.914 0.100 0.000 2.672 108 V HA 0.062 4.183 4.120 0.001 0.000 0.242 108 V C 1.007 177.119 176.094 0.030 0.000 1.059 108 V CA 1.020 63.350 62.300 0.050 0.000 1.081 108 V CB 0.034 31.878 31.823 0.034 0.000 0.752 108 V HN 0.668 nan 8.190 nan 0.000 0.472 109 R N -1.224 119.282 120.500 0.011 0.000 2.686 109 R HA 0.639 4.979 4.340 0.001 0.000 0.283 109 R C -1.634 174.641 176.300 -0.042 0.000 0.978 109 R CA -0.417 55.678 56.100 -0.007 0.000 0.897 109 R CB 2.102 32.397 30.300 -0.009 0.000 1.192 109 R HN 0.265 nan 8.270 nan 0.000 0.457 110 c N 0.694 119.269 118.600 -0.041 0.000 2.667 110 c HA 0.620 5.191 4.570 0.001 0.000 0.323 110 c C -0.263 173.785 174.090 -0.071 0.000 1.214 110 c CA -0.682 55.597 56.329 -0.082 0.000 1.721 110 c CB 1.887 44.347 42.510 -0.082 0.000 2.275 110 c HN 0.781 nan 8.230 nan 0.000 0.491 111 E N -0.666 119.467 120.200 -0.111 0.000 2.413 111 E HA 0.397 4.747 4.350 0.001 0.000 0.277 111 E C -1.565 174.941 176.600 -0.156 0.000 0.958 111 E CA -0.512 55.834 56.400 -0.090 0.000 0.779 111 E CB 1.747 31.416 29.700 -0.051 0.000 1.278 111 E HN 0.681 nan 8.360 nan 0.000 0.456 112 c N 2.311 120.834 118.600 -0.129 0.000 2.394 112 c HA 0.494 5.064 4.570 0.001 0.000 0.362 112 c C -0.109 173.931 174.090 -0.084 0.000 1.268 112 c CA -0.547 55.693 56.329 -0.149 0.000 1.828 112 c CB -0.883 41.546 42.510 -0.135 0.000 2.442 112 c HN 0.378 nan 8.230 nan 0.000 0.549 113 R N 2.776 123.210 120.500 -0.110 0.000 2.795 113 R HA 0.469 4.810 4.340 0.001 0.000 0.275 113 R C -2.966 173.363 176.300 0.049 0.000 0.981 113 R CA -2.405 53.671 56.100 -0.041 0.000 0.917 113 R CB 0.817 31.073 30.300 -0.073 0.000 1.202 113 R HN 0.300 nan 8.270 nan 0.000 0.469 114 P HA 0.009 nan 4.420 nan 0.000 0.262 114 P C 0.260 177.638 177.300 0.131 0.000 1.182 114 P CA 0.272 63.422 63.100 0.083 0.000 0.761 114 P CB 0.333 32.062 31.700 0.049 0.000 0.795 115 L N 0.000 121.282 121.223 0.099 0.000 2.949 115 L HA 0.000 4.340 4.340 0.001 0.000 0.249 115 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 115 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502