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 2io1_1_F DATA FIRST_RESID 15 DATA SEQUENCE DHINLKVAGQ DGSVVQFKIK RHTPLSKLMK AYCERQGLSM RQIRFRFDGQ DATA SEQUENCE PINETDTPAQ LEMEDEDTID VFQQQTGGVP E 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.268 176.300 -0.054 0.000 2.045 15 D CA 0.000 54.010 54.000 0.017 0.000 0.868 15 D CB 0.000 40.831 40.800 0.051 0.000 0.688 16 H N -0.246 118.842 119.070 0.030 0.000 2.894 16 H HA 0.698 5.254 4.556 -0.001 0.000 0.367 16 H C -1.108 174.234 175.328 0.023 0.000 1.144 16 H CA -0.535 55.529 56.048 0.026 0.000 1.180 16 H CB 1.680 31.455 29.762 0.021 0.000 1.758 16 H HN 0.456 nan 8.280 nan 0.000 0.541 17 I N 2.340 123.003 120.570 0.155 0.000 2.918 17 I HA 0.208 4.378 4.170 -0.001 0.000 0.301 17 I C -1.327 174.853 176.117 0.105 0.000 1.312 17 I CA -0.661 60.697 61.300 0.096 0.000 1.007 17 I CB 2.421 40.441 38.000 0.033 0.000 1.281 17 I HN 0.475 nan 8.210 nan 0.000 0.440 18 N N 7.627 126.376 118.700 0.082 0.000 2.444 18 N HA 0.459 5.199 4.740 -0.001 0.000 0.262 18 N C -1.808 173.746 175.510 0.074 0.000 0.974 18 N CA -0.343 52.759 53.050 0.087 0.000 0.933 18 N CB 1.216 39.745 38.487 0.070 0.000 1.137 18 N HN 0.551 nan 8.380 nan 0.000 0.498 19 L N 2.319 123.600 121.223 0.097 0.000 2.334 19 L HA 0.495 4.835 4.340 -0.001 0.000 0.273 19 L C 0.133 177.081 176.870 0.129 0.000 1.013 19 L CA -0.847 54.038 54.840 0.074 0.000 0.816 19 L CB 1.748 43.816 42.059 0.015 0.000 1.278 19 L HN 0.328 nan 8.230 nan 0.000 0.431 20 K N 1.177 121.636 120.400 0.099 0.000 2.221 20 K HA 0.614 4.933 4.320 -0.001 0.000 0.258 20 K C -1.307 175.345 176.600 0.086 0.000 0.944 20 K CA -0.555 55.803 56.287 0.118 0.000 0.823 20 K CB 2.337 34.889 32.500 0.087 0.000 1.113 20 K HN 0.210 nan 8.250 nan 0.000 0.431 21 V N 2.432 122.409 119.914 0.105 0.000 2.325 21 V HA 0.425 4.544 4.120 -0.001 0.000 0.280 21 V C -0.618 175.467 176.094 -0.016 0.000 1.016 21 V CA -1.016 61.262 62.300 -0.036 0.000 0.818 21 V CB 1.255 32.952 31.823 -0.210 0.000 1.019 21 V HN 0.871 nan 8.190 nan 0.000 0.434 22 A N 3.774 126.564 122.820 -0.051 0.000 2.276 22 A HA 0.808 5.128 4.320 -0.001 0.000 0.300 22 A C 0.667 178.185 177.584 -0.110 0.000 1.235 22 A CA 0.132 52.144 52.037 -0.042 0.000 0.867 22 A CB 0.718 19.691 19.000 -0.045 0.000 1.137 22 A HN 0.942 nan 8.150 nan 0.000 0.527 23 G N 0.276 109.059 108.800 -0.029 0.000 2.528 23 G HA2 0.405 4.365 3.960 -0.001 0.000 0.289 23 G HA3 0.405 4.365 3.960 -0.001 0.000 0.289 23 G C 0.378 175.203 174.900 -0.125 0.000 1.192 23 G CA -0.402 44.663 45.100 -0.058 0.000 0.921 23 G HN 0.774 nan 8.290 nan 0.000 0.512 24 Q N -0.605 119.102 119.800 -0.156 0.000 2.488 24 Q HA -0.071 4.269 4.340 -0.001 0.000 0.211 24 Q C 1.165 177.119 176.000 -0.076 0.000 0.967 24 Q CA 1.043 56.754 55.803 -0.153 0.000 0.926 24 Q CB 0.224 28.875 28.738 -0.145 0.000 0.992 24 Q HN 0.745 nan 8.270 nan 0.000 0.506 25 D N -1.612 118.759 120.400 -0.047 0.000 2.339 25 D HA 0.044 4.684 4.640 -0.001 0.000 0.217 25 D C 1.150 177.440 176.300 -0.018 0.000 1.050 25 D CA 0.774 54.759 54.000 -0.024 0.000 0.856 25 D CB 0.230 41.023 40.800 -0.012 0.000 0.922 25 D HN 0.201 nan 8.370 nan 0.000 0.518 26 G N 0.263 109.049 108.800 -0.024 0.000 2.194 26 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.236 26 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.236 26 G C 0.376 175.279 174.900 0.005 0.000 0.987 26 G CA 0.270 45.361 45.100 -0.014 0.000 0.635 26 G HN 0.837 nan 8.290 nan 0.000 0.520 27 S N -0.512 115.200 115.700 0.020 0.000 2.549 27 S HA 0.568 5.037 4.470 -0.001 0.000 0.279 27 S C 0.041 174.687 174.600 0.077 0.000 1.321 27 S CA 0.102 58.331 58.200 0.049 0.000 1.054 27 S CB 2.199 65.437 63.200 0.064 0.000 0.899 27 S HN 1.092 nan 8.310 nan 0.000 0.497 28 V N 4.347 124.312 119.914 0.084 0.000 2.383 28 V HA 0.236 4.355 4.120 -0.001 0.000 0.264 28 V C -0.151 176.023 176.094 0.134 0.000 1.001 28 V CA -0.734 61.626 62.300 0.100 0.000 0.828 28 V CB 0.784 32.643 31.823 0.061 0.000 1.069 28 V HN 0.874 nan 8.190 nan 0.000 0.451 29 V N 3.448 123.502 119.914 0.232 0.000 2.924 29 V HA 0.294 4.414 4.120 -0.001 0.000 0.305 29 V C 0.246 176.500 176.094 0.266 0.000 1.073 29 V CA -0.206 62.242 62.300 0.247 0.000 1.098 29 V CB 1.301 33.386 31.823 0.438 0.000 1.000 29 V HN 0.786 nan 8.190 nan 0.000 0.484 30 Q N 2.039 121.901 119.800 0.103 0.000 2.337 30 Q HA 0.630 4.970 4.340 -0.001 0.000 0.266 30 Q C -1.578 174.400 176.000 -0.037 0.000 1.023 30 Q CA -0.395 55.485 55.803 0.128 0.000 0.829 30 Q CB 2.466 31.235 28.738 0.053 0.000 1.306 30 Q HN 0.600 nan 8.270 nan 0.000 0.449 31 F N 0.474 120.461 119.950 0.062 0.000 2.654 31 F HA 0.555 5.082 4.527 -0.001 0.000 0.334 31 F C -0.318 175.514 175.800 0.053 0.000 1.078 31 F CA -0.909 57.127 58.000 0.060 0.000 0.986 31 F CB 1.655 40.693 39.000 0.062 0.000 1.362 31 F HN 0.185 nan 8.300 nan 0.000 0.498 32 K N 3.039 123.599 120.400 0.266 0.000 2.695 32 K HA 0.445 4.765 4.320 -0.001 0.000 0.255 32 K C -1.521 175.216 176.600 0.228 0.000 1.016 32 K CA -0.472 55.944 56.287 0.213 0.000 0.928 32 K CB 2.095 34.697 32.500 0.170 0.000 1.235 32 K HN 0.491 nan 8.250 nan 0.000 0.467 33 I N -1.176 119.473 120.570 0.132 0.000 3.170 33 I HA 0.594 4.763 4.170 -0.001 0.000 0.312 33 I C -1.011 175.002 176.117 -0.173 0.000 1.085 33 I CA -1.228 60.076 61.300 0.005 0.000 0.999 33 I CB 1.432 39.424 38.000 -0.013 0.000 1.233 33 I HN 0.199 nan 8.210 nan 0.000 0.467 34 K N 1.896 122.133 120.400 -0.271 0.000 2.174 34 K HA 0.433 4.752 4.320 -0.001 0.000 0.275 34 K C 0.985 177.516 176.600 -0.116 0.000 1.015 34 K CA -0.312 55.793 56.287 -0.303 0.000 0.933 34 K CB 0.761 33.099 32.500 -0.271 0.000 1.025 34 K HN 0.427 nan 8.250 nan 0.000 0.463 35 R N 0.921 121.389 120.500 -0.053 0.000 2.185 35 R HA -0.185 4.154 4.340 -0.001 0.000 0.247 35 R C 0.378 176.640 176.300 -0.063 0.000 1.159 35 R CA 1.458 57.545 56.100 -0.021 0.000 0.988 35 R CB -0.282 30.055 30.300 0.061 0.000 0.871 35 R HN 0.556 nan 8.270 nan 0.000 0.458 36 H N -1.118 117.900 119.070 -0.086 0.000 2.487 36 H HA 0.199 4.755 4.556 -0.001 0.000 0.290 36 H C -0.613 174.671 175.328 -0.073 0.000 1.081 36 H CA -0.024 55.983 56.048 -0.069 0.000 1.116 36 H CB 0.819 30.549 29.762 -0.054 0.000 1.560 36 H HN -0.083 nan 8.280 nan 0.000 0.548 37 T N 3.919 118.463 114.554 -0.018 0.000 2.749 37 T HA 0.198 4.547 4.350 -0.001 0.000 0.287 37 T C -2.529 172.129 174.700 -0.068 0.000 0.970 37 T CA -1.704 60.373 62.100 -0.039 0.000 0.980 37 T CB 1.499 70.334 68.868 -0.056 0.000 0.924 37 T HN 0.081 nan 8.240 nan 0.000 0.456 38 P HA 0.055 nan 4.420 nan 0.000 0.261 38 P C 0.672 177.909 177.300 -0.105 0.000 1.183 38 P CA 0.001 63.053 63.100 -0.080 0.000 0.761 38 P CB 0.616 32.279 31.700 -0.061 0.000 0.785 39 L N 1.966 123.105 121.223 -0.139 0.000 2.642 39 L HA -0.148 4.191 4.340 -0.001 0.000 0.236 39 L C 2.596 179.339 176.870 -0.212 0.000 1.169 39 L CA 0.869 55.597 54.840 -0.187 0.000 0.851 39 L CB -0.771 41.153 42.059 -0.225 0.000 0.968 39 L HN 0.442 nan 8.230 nan 0.000 0.453 40 S N 0.669 116.272 115.700 -0.160 0.000 2.353 40 S HA -0.288 4.182 4.470 -0.001 0.000 0.222 40 S C 2.127 176.645 174.600 -0.137 0.000 1.035 40 S CA 1.938 60.047 58.200 -0.152 0.000 1.025 40 S CB -0.003 63.139 63.200 -0.096 0.000 0.902 40 S HN 0.454 nan 8.310 nan 0.000 0.440 41 K N 0.390 120.733 120.400 -0.094 0.000 2.026 41 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 41 K C 2.291 178.851 176.600 -0.066 0.000 1.048 41 K CA 1.572 57.826 56.287 -0.054 0.000 0.929 41 K CB -0.424 32.063 32.500 -0.022 0.000 0.713 41 K HN 0.491 nan 8.250 nan 0.000 0.439 42 L N 0.501 121.650 121.223 -0.124 0.000 2.131 42 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 42 L C 2.235 178.922 176.870 -0.305 0.000 1.092 42 L CA 1.287 55.998 54.840 -0.215 0.000 0.759 42 L CB -0.087 41.798 42.059 -0.291 0.000 0.903 42 L HN 0.342 nan 8.230 nan 0.000 0.435 43 M N -0.690 118.700 119.600 -0.349 0.000 2.156 43 M HA -0.181 4.299 4.480 -0.001 0.000 0.264 43 M C 2.231 178.466 176.300 -0.108 0.000 1.067 43 M CA 1.698 56.706 55.300 -0.486 0.000 1.131 43 M CB -0.173 31.894 32.600 -0.889 0.000 1.368 43 M HN 0.140 nan 8.290 nan 0.000 0.416 44 K N 0.374 120.732 120.400 -0.070 0.000 2.097 44 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 44 K C 2.088 178.740 176.600 0.087 0.000 1.049 44 K CA 1.293 57.598 56.287 0.029 0.000 0.933 44 K CB -0.300 32.205 32.500 0.008 0.000 0.717 44 K HN 0.261 nan 8.250 nan 0.000 0.442 45 A N 1.571 124.442 122.820 0.085 0.000 1.837 45 A HA -0.267 4.053 4.320 -0.001 0.000 0.216 45 A C 2.071 179.813 177.584 0.264 0.000 1.210 45 A CA 1.803 53.949 52.037 0.181 0.000 0.632 45 A CB -1.277 17.878 19.000 0.258 0.000 0.843 45 A HN 0.422 nan 8.150 nan 0.000 0.448 46 Y N -0.045 120.342 120.300 0.146 0.000 2.096 46 Y HA -0.384 4.166 4.550 -0.001 0.000 0.276 46 Y C 2.764 178.793 175.900 0.216 0.000 1.209 46 Y CA 1.812 60.063 58.100 0.251 0.000 1.137 46 Y CB -1.029 37.473 38.460 0.069 0.000 0.956 46 Y HN 0.459 nan 8.280 nan 0.000 0.506 47 C N 0.807 120.273 119.300 0.276 0.000 2.398 47 C HA -0.211 4.248 4.460 -0.001 0.000 0.276 47 C C 2.716 177.721 174.990 0.025 0.000 1.222 47 C CA 1.920 61.033 59.018 0.159 0.000 1.746 47 C CB -1.159 26.719 27.740 0.231 0.000 2.039 47 C HN 0.692 nan 8.230 nan 0.000 0.470 48 E N 0.018 120.249 120.200 0.051 0.000 2.006 48 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 48 E C 2.173 178.768 176.600 -0.009 0.000 0.993 48 E CA 0.696 57.111 56.400 0.025 0.000 0.808 48 E CB -0.745 28.982 29.700 0.045 0.000 0.764 48 E HN 0.626 nan 8.360 nan 0.000 0.449 49 R N 0.693 121.200 120.500 0.011 0.000 2.425 49 R HA -0.133 4.207 4.340 -0.001 0.000 0.206 49 R C 0.797 177.036 176.300 -0.102 0.000 1.117 49 R CA 0.720 56.812 56.100 -0.014 0.000 1.098 49 R CB 0.142 30.477 30.300 0.058 0.000 0.843 49 R HN 0.135 nan 8.270 nan 0.000 0.480 50 Q N -1.616 118.091 119.800 -0.156 0.000 1.988 50 Q HA 0.094 4.434 4.340 -0.001 0.000 0.202 50 Q C -0.038 175.886 176.000 -0.126 0.000 0.760 50 Q CA 0.631 56.308 55.803 -0.210 0.000 0.940 50 Q CB 1.536 29.987 28.738 -0.478 0.000 1.214 50 Q HN 0.418 nan 8.270 nan 0.000 0.432 51 G N 2.302 111.055 108.800 -0.078 0.000 2.387 51 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.270 51 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.270 51 G C -0.388 174.492 174.900 -0.032 0.000 0.957 51 G CA 0.501 45.578 45.100 -0.040 0.000 1.352 51 G HN 0.165 nan 8.290 nan 0.000 0.457 52 L N -0.229 120.986 121.223 -0.013 0.000 2.322 52 L HA 0.781 5.121 4.340 -0.001 0.000 0.252 52 L C 0.337 177.229 176.870 0.037 0.000 1.055 52 L CA -1.128 53.718 54.840 0.009 0.000 0.849 52 L CB 2.347 44.415 42.059 0.015 0.000 1.446 52 L HN 0.333 nan 8.230 nan 0.000 0.416 53 S N 0.705 116.430 115.700 0.041 0.000 2.438 53 S HA 0.270 4.739 4.470 -0.001 0.000 0.316 53 S C 0.996 175.640 174.600 0.074 0.000 1.084 53 S CA -0.649 57.581 58.200 0.050 0.000 1.107 53 S CB 0.751 63.972 63.200 0.035 0.000 0.981 53 S HN 0.538 nan 8.310 nan 0.000 0.466 54 M N 4.272 123.930 119.600 0.096 0.000 2.195 54 M HA -0.108 4.372 4.480 -0.001 0.000 0.260 54 M C 1.826 178.190 176.300 0.107 0.000 1.066 54 M CA 1.683 57.063 55.300 0.134 0.000 1.089 54 M CB -0.908 31.765 32.600 0.122 0.000 1.377 54 M HN 0.682 nan 8.290 nan 0.000 0.411 55 R N -0.402 120.141 120.500 0.072 0.000 2.115 55 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 55 R C 2.080 178.410 176.300 0.050 0.000 1.111 55 R CA 1.053 57.187 56.100 0.056 0.000 0.976 55 R CB -0.267 30.058 30.300 0.041 0.000 0.870 55 R HN 0.568 nan 8.270 nan 0.000 0.445 56 Q N 0.419 120.246 119.800 0.045 0.000 2.269 56 Q HA 0.042 4.381 4.340 -0.001 0.000 0.201 56 Q C 0.853 176.870 176.000 0.028 0.000 0.946 56 Q CA 0.461 56.284 55.803 0.033 0.000 0.877 56 Q CB 0.169 28.922 28.738 0.025 0.000 0.963 56 Q HN 0.272 nan 8.270 nan 0.000 0.472 57 I N -1.611 118.975 120.570 0.026 0.000 2.822 57 I HA 0.462 4.632 4.170 -0.001 0.000 0.312 57 I C -0.878 175.233 176.117 -0.010 0.000 1.011 57 I CA -1.160 60.125 61.300 -0.026 0.000 1.105 57 I CB 1.369 39.296 38.000 -0.121 0.000 1.291 57 I HN -0.050 nan 8.210 nan 0.000 0.474 58 R N 3.804 124.272 120.500 -0.054 0.000 2.532 58 R HA 0.539 4.878 4.340 -0.001 0.000 0.297 58 R C -1.757 174.534 176.300 -0.015 0.000 0.984 58 R CA -0.525 55.601 56.100 0.043 0.000 0.884 58 R CB 1.749 32.098 30.300 0.080 0.000 1.182 58 R HN 0.497 nan 8.270 nan 0.000 0.442 59 F N 1.945 121.935 119.950 0.068 0.000 2.408 59 F HA 0.480 5.006 4.527 -0.001 0.000 0.344 59 F C 0.530 176.379 175.800 0.082 0.000 1.112 59 F CA -0.649 57.380 58.000 0.049 0.000 1.096 59 F CB 1.173 40.163 39.000 -0.018 0.000 1.129 59 F HN 0.138 nan 8.300 nan 0.000 0.486 60 R N 2.498 123.176 120.500 0.296 0.000 2.686 60 R HA 0.513 4.852 4.340 -0.001 0.000 0.283 60 R C -1.945 174.528 176.300 0.289 0.000 0.978 60 R CA -1.024 55.219 56.100 0.239 0.000 0.897 60 R CB 1.466 31.879 30.300 0.188 0.000 1.192 60 R HN 0.465 nan 8.270 nan 0.000 0.457 61 F N 3.389 123.380 119.950 0.067 0.000 2.460 61 F HA 0.331 4.857 4.527 -0.000 0.000 0.341 61 F C -0.378 175.441 175.800 0.032 0.000 1.130 61 F CA -1.286 56.740 58.000 0.044 0.000 0.962 61 F CB 1.066 40.077 39.000 0.018 0.000 1.171 61 F HN 0.706 nan 8.300 nan 0.000 0.436 62 D N 4.489 124.577 120.400 -0.520 0.000 2.751 62 D HA -0.195 4.444 4.640 -0.001 0.000 0.233 62 D C 1.337 177.517 176.300 -0.199 0.000 1.149 62 D CA 1.695 55.429 54.000 -0.443 0.000 0.682 62 D CB -1.167 39.244 40.800 -0.650 0.000 1.068 62 D HN 1.281 nan 8.370 nan 0.000 0.429 63 G N -1.184 107.561 108.800 -0.091 0.000 2.234 63 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 63 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 63 G C 0.179 175.043 174.900 -0.061 0.000 0.987 63 G CA 0.430 45.482 45.100 -0.080 0.000 0.625 63 G HN 0.392 nan 8.290 nan 0.000 0.532 64 Q N 1.232 121.015 119.800 -0.028 0.000 2.241 64 Q HA 0.448 4.788 4.340 -0.001 0.000 0.254 64 Q C -2.270 173.763 176.000 0.055 0.000 0.917 64 Q CA -2.007 53.798 55.803 0.004 0.000 0.919 64 Q CB 1.907 30.650 28.738 0.007 0.000 1.237 64 Q HN 0.323 nan 8.270 nan 0.000 0.434 65 P HA 0.113 nan 4.420 nan 0.000 0.268 65 P C -0.330 177.013 177.300 0.072 0.000 1.208 65 P CA 0.268 63.407 63.100 0.065 0.000 0.777 65 P CB 0.790 32.514 31.700 0.040 0.000 0.875 66 I N 2.336 122.953 120.570 0.079 0.000 2.493 66 I HA 0.292 4.462 4.170 -0.001 0.000 0.298 66 I C 0.528 176.637 176.117 -0.013 0.000 0.998 66 I CA -0.812 60.505 61.300 0.029 0.000 1.137 66 I CB 1.423 39.425 38.000 0.003 0.000 1.310 66 I HN 0.216 nan 8.210 nan 0.000 0.445 67 N N 4.364 123.043 118.700 -0.035 0.000 2.430 67 N HA 0.212 4.952 4.740 -0.001 0.000 0.298 67 N C 0.624 176.085 175.510 -0.081 0.000 1.130 67 N CA -0.623 52.400 53.050 -0.045 0.000 0.894 67 N CB 1.456 39.925 38.487 -0.029 0.000 1.209 67 N HN 0.511 nan 8.380 nan 0.000 0.503 68 E N -0.219 119.931 120.200 -0.083 0.000 2.160 68 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 68 E C 1.235 177.785 176.600 -0.083 0.000 0.991 68 E CA 1.466 57.806 56.400 -0.099 0.000 0.810 68 E CB -0.228 29.427 29.700 -0.076 0.000 0.742 68 E HN 0.681 nan 8.360 nan 0.000 0.466 69 T N 0.746 115.263 114.554 -0.062 0.000 2.904 69 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 69 T C 0.662 175.325 174.700 -0.062 0.000 1.059 69 T CA 0.281 62.350 62.100 -0.052 0.000 1.137 69 T CB -0.210 68.636 68.868 -0.036 0.000 0.879 69 T HN -0.070 nan 8.240 nan 0.000 0.467 70 D N 2.344 122.703 120.400 -0.068 0.000 2.533 70 D HA 0.101 4.741 4.640 -0.001 0.000 0.236 70 D C -0.038 176.198 176.300 -0.105 0.000 1.137 70 D CA 0.685 54.639 54.000 -0.076 0.000 0.867 70 D CB 1.135 41.895 40.800 -0.067 0.000 1.170 70 D HN 0.259 nan 8.370 nan 0.000 0.474 71 T N 1.800 116.283 114.554 -0.118 0.000 2.940 71 T HA 0.310 4.660 4.350 -0.001 0.000 0.288 71 T C -1.709 172.883 174.700 -0.180 0.000 1.033 71 T CA -2.296 59.714 62.100 -0.150 0.000 1.033 71 T CB 1.621 70.386 68.868 -0.171 0.000 1.079 71 T HN -0.013 nan 8.240 nan 0.000 0.496 72 P HA -0.043 nan 4.420 nan 0.000 0.217 72 P C 1.020 178.206 177.300 -0.191 0.000 1.148 72 P CA 1.044 64.013 63.100 -0.217 0.000 0.828 72 P CB 0.092 31.680 31.700 -0.188 0.000 0.783 73 A N -0.417 122.266 122.820 -0.227 0.000 1.897 73 A HA -0.230 4.090 4.320 -0.001 0.000 0.215 73 A C 2.200 179.686 177.584 -0.163 0.000 1.181 73 A CA 1.406 53.305 52.037 -0.231 0.000 0.620 73 A CB -1.217 17.497 19.000 -0.477 0.000 0.821 73 A HN 0.184 nan 8.150 nan 0.000 0.443 74 Q N -0.434 119.266 119.800 -0.167 0.000 2.170 74 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 74 Q C 1.668 177.641 176.000 -0.045 0.000 0.976 74 Q CA 1.173 56.919 55.803 -0.095 0.000 0.858 74 Q CB -0.266 28.421 28.738 -0.086 0.000 0.907 74 Q HN 0.632 nan 8.270 nan 0.000 0.433 75 L N 0.300 121.490 121.223 -0.054 0.000 2.591 75 L HA 0.031 4.371 4.340 -0.001 0.000 0.228 75 L C 0.524 177.448 176.870 0.090 0.000 1.133 75 L CA 0.136 54.992 54.840 0.027 0.000 0.880 75 L CB -0.032 42.001 42.059 -0.044 0.000 1.033 75 L HN 0.334 nan 8.230 nan 0.000 0.450 76 E N 0.808 121.016 120.200 0.014 0.000 2.513 76 E HA -0.226 4.123 4.350 -0.001 0.000 0.257 76 E C 0.162 176.802 176.600 0.067 0.000 1.098 76 E CA -0.052 56.374 56.400 0.042 0.000 0.752 76 E CB -0.594 29.153 29.700 0.078 0.000 1.324 76 E HN 0.420 nan 8.360 nan 0.000 0.403 77 M N 0.395 119.961 119.600 -0.058 0.000 2.198 77 M HA 0.284 4.764 4.480 -0.001 0.000 0.315 77 M C 0.490 176.772 176.300 -0.030 0.000 1.134 77 M CA 0.843 56.069 55.300 -0.125 0.000 1.171 77 M CB 0.698 33.079 32.600 -0.366 0.000 1.413 77 M HN 0.082 nan 8.290 nan 0.000 0.467 78 E N -0.225 119.978 120.200 0.004 0.000 2.446 78 E HA 0.211 4.561 4.350 -0.001 0.000 0.276 78 E C -1.745 174.870 176.600 0.025 0.000 0.969 78 E CA -0.907 55.507 56.400 0.024 0.000 0.800 78 E CB 1.743 31.474 29.700 0.051 0.000 1.341 78 E HN 0.539 nan 8.360 nan 0.000 0.460 79 D N 0.740 121.159 120.400 0.031 0.000 2.493 79 D HA -0.015 4.625 4.640 -0.001 0.000 0.240 79 D C -0.185 176.142 176.300 0.045 0.000 1.142 79 D CA 1.200 55.223 54.000 0.037 0.000 0.872 79 D CB 0.364 41.187 40.800 0.039 0.000 1.173 79 D HN 0.481 nan 8.370 nan 0.000 0.467 80 E N 0.632 120.861 120.200 0.048 0.000 3.763 80 E HA -0.183 4.166 4.350 -0.001 0.000 0.319 80 E C -0.975 175.666 176.600 0.068 0.000 0.804 80 E CA 0.644 57.076 56.400 0.054 0.000 1.196 80 E CB -1.185 28.544 29.700 0.047 0.000 1.607 80 E HN 0.547 nan 8.360 nan 0.000 0.431 81 D N -0.225 120.218 120.400 0.073 0.000 2.341 81 D HA 0.279 4.919 4.640 -0.001 0.000 0.245 81 D C 0.026 176.396 176.300 0.118 0.000 1.106 81 D CA 0.398 54.471 54.000 0.122 0.000 0.905 81 D CB 0.847 41.728 40.800 0.135 0.000 1.202 81 D HN -0.087 nan 8.370 nan 0.000 0.426 82 T N 1.668 116.327 114.554 0.175 0.000 2.824 82 T HA 0.536 4.886 4.350 -0.001 0.000 0.280 82 T C 0.316 175.142 174.700 0.210 0.000 0.995 82 T CA -0.528 61.656 62.100 0.140 0.000 1.009 82 T CB 0.795 69.722 68.868 0.099 0.000 0.955 82 T HN 0.143 nan 8.240 nan 0.000 0.452 83 I N 2.871 123.512 120.570 0.119 0.000 2.354 83 I HA 0.322 4.491 4.170 -0.001 0.000 0.292 83 I C -0.376 175.777 176.117 0.060 0.000 0.989 83 I CA -0.832 60.554 61.300 0.144 0.000 1.188 83 I CB 1.581 39.607 38.000 0.045 0.000 1.342 83 I HN 0.522 nan 8.210 nan 0.000 0.457 84 D N 5.166 125.629 120.400 0.104 0.000 2.294 84 D HA 0.481 5.121 4.640 -0.001 0.000 0.250 84 D C -0.659 175.597 176.300 -0.074 0.000 1.058 84 D CA -0.096 53.893 54.000 -0.018 0.000 0.950 84 D CB 2.085 42.947 40.800 0.104 0.000 1.158 84 D HN 0.027 nan 8.370 nan 0.000 0.453 85 V N 2.183 121.924 119.914 -0.288 0.000 2.498 85 V HA 0.275 4.395 4.120 -0.001 0.000 0.283 85 V C -0.753 175.162 176.094 -0.299 0.000 1.015 85 V CA -0.707 61.377 62.300 -0.361 0.000 0.867 85 V CB 0.169 31.648 31.823 -0.574 0.000 1.025 85 V HN 0.331 nan 8.190 nan 0.000 0.441 86 F N 1.584 121.441 119.950 -0.155 0.000 2.380 86 F HA 0.548 5.075 4.527 -0.000 0.000 0.319 86 F C 0.870 176.619 175.800 -0.085 0.000 1.113 86 F CA -0.401 57.545 58.000 -0.089 0.000 1.056 86 F CB 0.854 39.821 39.000 -0.055 0.000 1.289 86 F HN 0.347 nan 8.300 nan 0.000 0.515 87 Q N 0.592 120.477 119.800 0.142 0.000 2.235 87 Q HA 0.251 4.591 4.340 -0.001 0.000 0.256 87 Q C -0.743 175.304 176.000 0.078 0.000 0.951 87 Q CA -1.028 54.816 55.803 0.068 0.000 0.890 87 Q CB 1.696 30.458 28.738 0.040 0.000 1.279 87 Q HN 0.563 nan 8.270 nan 0.000 0.444 88 Q N 1.403 121.232 119.800 0.048 0.000 2.304 88 Q HA -0.033 4.307 4.340 -0.001 0.000 0.301 88 Q C -0.873 175.147 176.000 0.033 0.000 1.063 88 Q CA 0.523 56.348 55.803 0.037 0.000 0.947 88 Q CB 0.340 29.095 28.738 0.028 0.000 1.201 88 Q HN 0.399 nan 8.270 nan 0.000 0.389 89 Q N 1.585 121.399 119.800 0.024 0.000 2.282 89 Q HA 0.477 4.817 4.340 -0.001 0.000 0.260 89 Q C -0.862 175.145 176.000 0.011 0.000 0.964 89 Q CA -0.539 55.275 55.803 0.019 0.000 0.880 89 Q CB 2.245 30.990 28.738 0.011 0.000 1.286 89 Q HN 0.808 nan 8.270 nan 0.000 0.445 90 T N -1.965 112.595 114.554 0.011 0.000 2.912 90 T HA 0.738 5.087 4.350 -0.001 0.000 0.299 90 T C -0.266 174.438 174.700 0.006 0.000 1.052 90 T CA -0.984 61.121 62.100 0.008 0.000 0.996 90 T CB 1.663 70.536 68.868 0.009 0.000 1.070 90 T HN 0.601 nan 8.240 nan 0.000 0.465 91 G N 0.447 109.249 108.800 0.004 0.000 2.744 91 G HA2 0.705 4.665 3.960 -0.001 0.000 0.309 91 G HA3 0.705 4.665 3.960 -0.001 0.000 0.309 91 G C -0.121 174.781 174.900 0.002 0.000 1.328 91 G CA -0.505 44.597 45.100 0.003 0.000 1.034 91 G HN 1.266 nan 8.290 nan 0.000 0.518 92 G N -0.329 108.473 108.800 0.003 0.000 2.411 92 G HA2 0.642 4.602 3.960 -0.001 0.000 0.295 92 G HA3 0.642 4.602 3.960 -0.001 0.000 0.295 92 G C -0.890 174.012 174.900 0.003 0.000 1.542 92 G CA 0.177 45.278 45.100 0.003 0.000 0.814 92 G HN 1.445 nan 8.290 nan 0.000 0.557 93 V N -1.024 118.892 119.914 0.003 0.000 3.093 93 V HA 0.977 5.097 4.120 -0.001 0.000 0.320 93 V C -1.977 174.119 176.094 0.003 0.000 1.093 93 V CA -1.729 60.573 62.300 0.003 0.000 1.016 93 V CB 0.802 32.626 31.823 0.002 0.000 1.096 93 V HN 0.720 nan 8.190 nan 0.000 0.452 94 P HA 0.551 nan 4.420 nan 0.000 0.276 94 P C -0.677 176.624 177.300 0.002 0.000 1.252 94 P CA -0.461 62.640 63.100 0.003 0.000 0.802 94 P CB 0.620 32.321 31.700 0.003 0.000 1.035 95 E N 0.000 120.201 120.200 0.002 0.000 0.000 95 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 95 E CA 0.000 56.401 56.400 0.002 0.000 0.000 95 E CB 0.000 29.701 29.700 0.002 0.000 0.000 95 E HN 0.000 nan 8.360 nan 0.000 0.000