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_B 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 0.000 176.297 176.300 -0.004 0.000 2.045 15 D CA 0.000 54.042 54.000 0.070 0.000 0.868 15 D CB 0.000 40.828 40.800 0.047 0.000 0.688 16 H N 0.359 119.426 119.070 -0.005 0.000 2.489 16 H HA 0.598 5.146 4.556 -0.013 0.000 0.343 16 H C -0.725 174.594 175.328 -0.015 0.000 1.086 16 H CA -0.594 55.450 56.048 -0.008 0.000 1.198 16 H CB 1.772 31.535 29.762 0.002 0.000 1.490 16 H HN 0.320 nan 8.280 nan 0.000 0.504 17 I N 2.589 123.173 120.570 0.023 0.000 2.740 17 I HA 0.267 4.420 4.170 -0.027 0.000 0.303 17 I C -1.011 175.128 176.117 0.037 0.000 1.044 17 I CA -0.922 60.384 61.300 0.010 0.000 1.064 17 I CB 1.946 39.913 38.000 -0.055 0.000 1.249 17 I HN 0.528 nan 8.210 nan 0.000 0.433 18 N N 6.723 125.445 118.700 0.036 0.000 2.479 18 N HA 0.524 5.248 4.740 -0.027 0.000 0.261 18 N C -1.398 174.137 175.510 0.042 0.000 0.979 18 N CA -0.377 52.706 53.050 0.055 0.000 0.930 18 N CB 1.658 40.177 38.487 0.052 0.000 1.172 18 N HN 0.387 nan 8.380 nan 0.000 0.499 19 L N 1.604 122.864 121.223 0.061 0.000 2.334 19 L HA 0.534 4.858 4.340 -0.027 0.000 0.275 19 L C 0.093 177.026 176.870 0.105 0.000 1.036 19 L CA -0.824 54.040 54.840 0.039 0.000 0.807 19 L CB 1.423 43.465 42.059 -0.029 0.000 1.231 19 L HN 0.276 nan 8.230 nan 0.000 0.438 20 K N 1.780 122.224 120.400 0.074 0.000 2.323 20 K HA 0.549 4.853 4.320 -0.027 0.000 0.259 20 K C -1.307 175.324 176.600 0.053 0.000 0.947 20 K CA -0.645 55.697 56.287 0.091 0.000 0.819 20 K CB 2.507 35.044 32.500 0.062 0.000 1.109 20 K HN 0.197 nan 8.250 nan 0.000 0.429 21 V N 2.498 122.449 119.914 0.063 0.000 2.328 21 V HA 0.452 4.556 4.120 -0.027 0.000 0.278 21 V C -0.359 175.684 176.094 -0.085 0.000 1.021 21 V CA -0.796 61.437 62.300 -0.112 0.000 0.838 21 V CB 1.138 32.743 31.823 -0.363 0.000 0.999 21 V HN 0.881 nan 8.190 nan 0.000 0.447 22 A N 4.213 126.965 122.820 -0.114 0.000 2.271 22 A HA 0.833 5.137 4.320 -0.027 0.000 0.317 22 A C 0.492 177.987 177.584 -0.149 0.000 1.245 22 A CA -0.054 51.936 52.037 -0.078 0.000 0.857 22 A CB 0.939 19.901 19.000 -0.062 0.000 1.175 22 A HN 0.924 nan 8.150 nan 0.000 0.512 23 G N 0.147 108.914 108.800 -0.054 0.000 2.522 23 G HA2 0.416 4.360 3.960 -0.027 0.000 0.304 23 G HA3 0.416 4.360 3.960 -0.027 0.000 0.304 23 G C 0.367 175.197 174.900 -0.116 0.000 1.210 23 G CA -0.371 44.679 45.100 -0.084 0.000 0.960 23 G HN 0.763 nan 8.290 nan 0.000 0.497 24 Q N -0.557 119.169 119.800 -0.123 0.000 2.364 24 Q HA -0.077 4.247 4.340 -0.027 0.000 0.207 24 Q C 1.227 177.212 176.000 -0.024 0.000 0.970 24 Q CA 1.168 56.927 55.803 -0.073 0.000 0.888 24 Q CB 0.176 28.897 28.738 -0.028 0.000 0.951 24 Q HN 0.727 nan 8.270 nan 0.000 0.469 25 D N -1.362 119.029 120.400 -0.015 0.000 2.328 25 D HA 0.041 4.665 4.640 -0.027 0.000 0.226 25 D C 1.032 177.333 176.300 0.002 0.000 1.066 25 D CA 0.697 54.696 54.000 -0.002 0.000 0.861 25 D CB 0.066 40.867 40.800 0.001 0.000 0.912 25 D HN 0.233 nan 8.370 nan 0.000 0.521 26 G N 0.440 109.239 108.800 -0.002 0.000 2.159 26 G HA2 -0.294 3.649 3.960 -0.027 0.000 0.256 26 G HA3 -0.294 3.649 3.960 -0.027 0.000 0.256 26 G C 0.389 175.298 174.900 0.014 0.000 0.977 26 G CA 0.456 45.558 45.100 0.003 0.000 0.652 26 G HN 0.815 nan 8.290 nan 0.000 0.531 27 S N -1.016 114.700 115.700 0.026 0.000 2.603 27 S HA 0.751 5.204 4.470 -0.027 0.000 0.268 27 S C -0.091 174.550 174.600 0.068 0.000 1.317 27 S CA 0.007 58.236 58.200 0.049 0.000 1.012 27 S CB 2.586 65.826 63.200 0.067 0.000 0.926 27 S HN 1.219 nan 8.310 nan 0.000 0.539 28 V N 1.858 121.819 119.914 0.079 0.000 2.668 28 V HA 0.499 4.603 4.120 -0.027 0.000 0.304 28 V C -0.899 175.265 176.094 0.117 0.000 1.071 28 V CA -0.750 61.602 62.300 0.088 0.000 0.894 28 V CB 1.848 33.701 31.823 0.050 0.000 1.008 28 V HN 0.863 nan 8.190 nan 0.000 0.425 29 V N 4.408 124.435 119.914 0.188 0.000 2.487 29 V HA 0.455 4.558 4.120 -0.027 0.000 0.298 29 V C -0.292 175.898 176.094 0.160 0.000 1.028 29 V CA -0.693 61.719 62.300 0.187 0.000 0.860 29 V CB 1.897 33.967 31.823 0.412 0.000 0.991 29 V HN 0.847 nan 8.190 nan 0.000 0.427 30 Q N 3.521 123.316 119.800 -0.009 0.000 2.293 30 Q HA 0.600 4.924 4.340 -0.027 0.000 0.251 30 Q C -1.252 174.639 176.000 -0.182 0.000 0.930 30 Q CA 0.062 55.860 55.803 -0.008 0.000 0.893 30 Q CB 1.917 30.632 28.738 -0.038 0.000 1.215 30 Q HN 0.600 nan 8.270 nan 0.000 0.425 31 F N 0.204 120.171 119.950 0.028 0.000 2.613 31 F HA 0.411 4.930 4.527 -0.013 0.000 0.310 31 F C -0.033 175.782 175.800 0.025 0.000 1.085 31 F CA -0.808 57.208 58.000 0.028 0.000 0.945 31 F CB 2.061 41.071 39.000 0.016 0.000 1.298 31 F HN 0.135 nan 8.300 nan 0.000 0.455 32 K N 4.158 124.701 120.400 0.238 0.000 2.463 32 K HA 0.710 5.013 4.320 -0.027 0.000 0.255 32 K C -1.344 175.368 176.600 0.187 0.000 0.942 32 K CA -0.516 55.890 56.287 0.199 0.000 0.814 32 K CB 2.378 34.995 32.500 0.196 0.000 1.122 32 K HN 0.639 nan 8.250 nan 0.000 0.425 33 I N -0.948 119.657 120.570 0.058 0.000 2.994 33 I HA 0.530 4.683 4.170 -0.027 0.000 0.306 33 I C -1.076 174.851 176.117 -0.316 0.000 1.195 33 I CA -1.432 59.808 61.300 -0.100 0.000 1.001 33 I CB 1.891 39.843 38.000 -0.079 0.000 1.244 33 I HN 0.123 nan 8.210 nan 0.000 0.437 34 K N 2.168 122.322 120.400 -0.410 0.000 2.218 34 K HA 0.372 4.676 4.320 -0.027 0.000 0.276 34 K C 0.599 177.047 176.600 -0.252 0.000 1.022 34 K CA -0.315 55.733 56.287 -0.399 0.000 0.946 34 K CB 0.785 33.112 32.500 -0.288 0.000 1.000 34 K HN 0.469 nan 8.250 nan 0.000 0.468 35 R N 1.115 121.448 120.500 -0.278 0.000 2.303 35 R HA -0.130 4.194 4.340 -0.027 0.000 0.225 35 R C 0.489 176.486 176.300 -0.504 0.000 1.114 35 R CA 1.036 56.910 56.100 -0.378 0.000 1.007 35 R CB -0.100 29.937 30.300 -0.438 0.000 0.861 35 R HN 0.541 nan 8.270 nan 0.000 0.471 36 H N -1.083 117.931 119.070 -0.093 0.000 2.674 36 H HA 0.169 4.708 4.556 -0.028 0.000 0.274 36 H C -0.174 175.107 175.328 -0.078 0.000 1.121 36 H CA 0.016 56.019 56.048 -0.074 0.000 1.132 36 H CB 0.799 30.527 29.762 -0.056 0.000 1.606 36 H HN -0.038 nan 8.280 nan 0.000 0.558 37 T N 4.606 119.139 114.554 -0.034 0.000 2.771 37 T HA 0.194 4.528 4.350 -0.027 0.000 0.291 37 T C -2.430 172.227 174.700 -0.070 0.000 0.954 37 T CA -1.564 60.507 62.100 -0.048 0.000 1.045 37 T CB 2.059 70.880 68.868 -0.077 0.000 0.917 37 T HN 0.108 nan 8.240 nan 0.000 0.484 38 P HA 0.145 nan 4.420 nan 0.000 0.271 38 P C 0.621 177.853 177.300 -0.114 0.000 1.226 38 P CA -0.282 62.771 63.100 -0.077 0.000 0.765 38 P CB 0.774 32.439 31.700 -0.058 0.000 0.835 39 L N 2.245 123.376 121.223 -0.153 0.000 2.651 39 L HA -0.184 4.140 4.340 -0.027 0.000 0.236 39 L C 2.652 179.377 176.870 -0.243 0.000 1.173 39 L CA 1.026 55.735 54.840 -0.218 0.000 0.843 39 L CB -0.734 41.167 42.059 -0.262 0.000 0.964 39 L HN 0.476 nan 8.230 nan 0.000 0.454 40 S N 0.527 116.120 115.700 -0.178 0.000 2.359 40 S HA -0.276 4.178 4.470 -0.027 0.000 0.223 40 S C 2.039 176.546 174.600 -0.154 0.000 1.039 40 S CA 1.907 60.008 58.200 -0.164 0.000 1.042 40 S CB 0.046 63.185 63.200 -0.101 0.000 0.915 40 S HN 0.361 nan 8.310 nan 0.000 0.439 41 K N 1.087 121.419 120.400 -0.113 0.000 2.103 41 K HA 0.030 4.334 4.320 -0.027 0.000 0.207 41 K C 2.044 178.580 176.600 -0.106 0.000 1.048 41 K CA 1.255 57.498 56.287 -0.074 0.000 0.930 41 K CB -0.511 31.970 32.500 -0.032 0.000 0.716 41 K HN 0.458 nan 8.250 nan 0.000 0.444 42 L N 0.179 121.269 121.223 -0.222 0.000 1.994 42 L HA -0.203 4.121 4.340 -0.027 0.000 0.208 42 L C 2.123 178.742 176.870 -0.419 0.000 1.071 42 L CA 1.459 56.028 54.840 -0.452 0.000 0.745 42 L CB -0.120 41.576 42.059 -0.605 0.000 0.892 42 L HN 0.249 nan 8.230 nan 0.000 0.431 43 M N -0.309 119.034 119.600 -0.428 0.000 2.080 43 M HA -0.287 4.177 4.480 -0.027 0.000 0.260 43 M C 2.269 178.540 176.300 -0.049 0.000 1.068 43 M CA 2.054 57.079 55.300 -0.459 0.000 1.109 43 M CB -0.404 31.677 32.600 -0.864 0.000 1.342 43 M HN 0.160 nan 8.290 nan 0.000 0.405 44 K N 0.171 120.536 120.400 -0.058 0.000 2.097 44 K HA -0.106 4.198 4.320 -0.027 0.000 0.206 44 K C 2.105 178.759 176.600 0.090 0.000 1.049 44 K CA 1.446 57.754 56.287 0.034 0.000 0.933 44 K CB -0.290 32.213 32.500 0.004 0.000 0.717 44 K HN 0.326 nan 8.250 nan 0.000 0.442 45 A N 0.705 123.585 122.820 0.100 0.000 1.898 45 A HA -0.197 4.107 4.320 -0.027 0.000 0.216 45 A C 2.040 179.785 177.584 0.268 0.000 1.181 45 A CA 1.181 53.333 52.037 0.190 0.000 0.620 45 A CB -0.727 18.451 19.000 0.297 0.000 0.819 45 A HN 0.376 nan 8.150 nan 0.000 0.442 46 Y N 0.384 120.798 120.300 0.191 0.000 2.097 46 Y HA -0.322 4.209 4.550 -0.032 0.000 0.282 46 Y C 2.672 178.686 175.900 0.189 0.000 1.152 46 Y CA 1.556 59.810 58.100 0.258 0.000 1.136 46 Y CB -0.930 37.681 38.460 0.251 0.000 0.975 46 Y HN 0.399 nan 8.280 nan 0.000 0.498 47 C N 0.501 119.911 119.300 0.184 0.000 2.398 47 C HA -0.240 4.204 4.460 -0.027 0.000 0.276 47 C C 2.631 177.610 174.990 -0.018 0.000 1.222 47 C CA 1.614 60.671 59.018 0.066 0.000 1.746 47 C CB -1.174 26.651 27.740 0.143 0.000 2.039 47 C HN 0.627 nan 8.230 nan 0.000 0.470 48 E N 0.125 120.340 120.200 0.024 0.000 2.038 48 E HA -0.207 4.126 4.350 -0.027 0.000 0.195 48 E C 2.465 179.049 176.600 -0.026 0.000 1.000 48 E CA 1.259 57.665 56.400 0.009 0.000 0.803 48 E CB -0.189 29.533 29.700 0.036 0.000 0.750 48 E HN 0.591 nan 8.360 nan 0.000 0.448 49 R N 0.277 120.757 120.500 -0.033 0.000 2.081 49 R HA -0.110 4.214 4.340 -0.027 0.000 0.235 49 R C 2.128 178.350 176.300 -0.130 0.000 1.131 49 R CA 0.946 57.008 56.100 -0.063 0.000 0.960 49 R CB -0.130 30.149 30.300 -0.035 0.000 0.856 49 R HN 0.168 nan 8.270 nan 0.000 0.436 50 Q N -0.385 119.266 119.800 -0.248 0.000 2.444 50 Q HA 0.068 4.392 4.340 -0.027 0.000 0.206 50 Q C 0.910 176.821 176.000 -0.147 0.000 0.948 50 Q CA 0.777 56.423 55.803 -0.262 0.000 0.946 50 Q CB 0.605 29.036 28.738 -0.512 0.000 1.027 50 Q HN 0.597 nan 8.270 nan 0.000 0.513 51 G N 1.204 109.943 108.800 -0.101 0.000 2.221 51 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.265 51 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.265 51 G C -0.011 174.862 174.900 -0.045 0.000 1.041 51 G CA 0.330 45.396 45.100 -0.056 0.000 0.807 51 G HN 0.272 nan 8.290 nan 0.000 0.502 52 L N -0.478 120.714 121.223 -0.052 0.000 2.416 52 L HA 0.818 5.142 4.340 -0.027 0.000 0.263 52 L C 0.805 177.684 176.870 0.016 0.000 1.065 52 L CA -0.609 54.218 54.840 -0.021 0.000 0.798 52 L CB 1.853 43.896 42.059 -0.026 0.000 1.267 52 L HN 0.227 nan 8.230 nan 0.000 0.467 53 S N 0.037 115.756 115.700 0.031 0.000 2.519 53 S HA 0.327 4.781 4.470 -0.027 0.000 0.309 53 S C 0.938 175.582 174.600 0.074 0.000 1.100 53 S CA -0.740 57.488 58.200 0.047 0.000 1.059 53 S CB 1.152 64.372 63.200 0.033 0.000 1.008 53 S HN 0.585 nan 8.310 nan 0.000 0.478 54 M N 3.718 123.379 119.600 0.102 0.000 2.082 54 M HA -0.129 4.335 4.480 -0.027 0.000 0.258 54 M C 2.117 178.483 176.300 0.110 0.000 1.069 54 M CA 1.793 57.179 55.300 0.144 0.000 1.102 54 M CB -1.252 31.427 32.600 0.131 0.000 1.336 54 M HN 0.774 nan 8.290 nan 0.000 0.404 55 R N 0.056 120.601 120.500 0.075 0.000 2.119 55 R HA -0.205 4.118 4.340 -0.027 0.000 0.246 55 R C 1.957 178.289 176.300 0.054 0.000 1.146 55 R CA 1.658 57.794 56.100 0.059 0.000 0.962 55 R CB -0.192 30.134 30.300 0.042 0.000 0.863 55 R HN 0.582 nan 8.270 nan 0.000 0.442 56 Q N -0.114 119.715 119.800 0.048 0.000 2.360 56 Q HA 0.140 4.464 4.340 -0.027 0.000 0.202 56 Q C 0.489 176.510 176.000 0.034 0.000 0.915 56 Q CA 0.163 55.989 55.803 0.037 0.000 0.943 56 Q CB 0.344 29.099 28.738 0.028 0.000 1.064 56 Q HN 0.426 nan 8.270 nan 0.000 0.511 57 I N -3.108 117.484 120.570 0.037 0.000 3.264 57 I HA 0.597 4.750 4.170 -0.027 0.000 0.309 57 I C -0.868 175.258 176.117 0.015 0.000 1.099 57 I CA -1.517 59.780 61.300 -0.005 0.000 0.989 57 I CB 1.831 39.777 38.000 -0.091 0.000 1.250 57 I HN -0.275 nan 8.210 nan 0.000 0.478 58 R N 2.206 122.686 120.500 -0.034 0.000 2.510 58 R HA 0.422 4.746 4.340 -0.027 0.000 0.294 58 R C -2.006 174.304 176.300 0.017 0.000 1.056 58 R CA -0.439 55.705 56.100 0.074 0.000 0.918 58 R CB 1.506 31.895 30.300 0.149 0.000 1.187 58 R HN 0.538 nan 8.270 nan 0.000 0.437 59 F N 2.190 122.196 119.950 0.094 0.000 2.410 59 F HA 0.461 4.971 4.527 -0.029 0.000 0.348 59 F C 0.725 176.595 175.800 0.116 0.000 1.106 59 F CA -0.351 57.682 58.000 0.056 0.000 1.163 59 F CB 0.926 39.918 39.000 -0.012 0.000 1.129 59 F HN 0.092 nan 8.300 nan 0.000 0.516 60 R N 2.523 123.212 120.500 0.314 0.000 2.621 60 R HA 0.458 4.782 4.340 -0.027 0.000 0.284 60 R C -1.927 174.563 176.300 0.317 0.000 0.998 60 R CA -0.989 55.292 56.100 0.302 0.000 0.895 60 R CB 1.348 31.872 30.300 0.373 0.000 1.195 60 R HN 0.443 nan 8.270 nan 0.000 0.450 61 F N 3.761 123.767 119.950 0.094 0.000 2.434 61 F HA 0.337 4.850 4.527 -0.024 0.000 0.355 61 F C -0.441 175.391 175.800 0.053 0.000 1.115 61 F CA -1.317 56.717 58.000 0.057 0.000 1.010 61 F CB 0.742 39.759 39.000 0.028 0.000 1.234 61 F HN 0.688 nan 8.300 nan 0.000 0.439 62 D N 4.472 124.718 120.400 -0.256 0.000 2.746 62 D HA -0.177 4.447 4.640 -0.027 0.000 0.236 62 D C 1.285 177.518 176.300 -0.112 0.000 1.129 62 D CA 1.612 55.443 54.000 -0.283 0.000 0.691 62 D CB -1.175 39.304 40.800 -0.536 0.000 1.077 62 D HN 1.232 nan 8.370 nan 0.000 0.432 63 G N -1.097 107.704 108.800 0.003 0.000 2.179 63 G HA2 -0.330 3.613 3.960 -0.027 0.000 0.260 63 G HA3 -0.330 3.613 3.960 -0.027 0.000 0.260 63 G C 0.172 175.077 174.900 0.008 0.000 0.977 63 G CA 0.448 45.548 45.100 0.002 0.000 0.641 63 G HN 0.402 nan 8.290 nan 0.000 0.533 64 Q N 0.841 120.661 119.800 0.033 0.000 2.245 64 Q HA 0.472 4.796 4.340 -0.027 0.000 0.256 64 Q C -2.389 173.676 176.000 0.109 0.000 0.942 64 Q CA -1.882 53.953 55.803 0.053 0.000 0.896 64 Q CB 2.403 31.168 28.738 0.044 0.000 1.272 64 Q HN 0.324 nan 8.270 nan 0.000 0.442 65 P HA 0.257 nan 4.420 nan 0.000 0.274 65 P C -0.488 176.879 177.300 0.111 0.000 1.231 65 P CA -0.064 63.104 63.100 0.113 0.000 0.790 65 P CB 0.904 32.652 31.700 0.080 0.000 0.951 66 I N 2.353 122.993 120.570 0.118 0.000 2.404 66 I HA 0.304 4.458 4.170 -0.027 0.000 0.293 66 I C 0.492 176.614 176.117 0.008 0.000 0.992 66 I CA -0.802 60.531 61.300 0.056 0.000 1.149 66 I CB 1.333 39.347 38.000 0.023 0.000 1.315 66 I HN 0.179 nan 8.210 nan 0.000 0.446 67 N N 4.792 123.482 118.700 -0.018 0.000 2.487 67 N HA 0.190 4.914 4.740 -0.027 0.000 0.292 67 N C 0.576 176.038 175.510 -0.079 0.000 1.108 67 N CA -0.450 52.580 53.050 -0.033 0.000 0.956 67 N CB 1.752 40.228 38.487 -0.017 0.000 1.176 67 N HN 0.577 nan 8.380 nan 0.000 0.484 68 E N 0.054 120.202 120.200 -0.087 0.000 2.171 68 E HA -0.179 4.155 4.350 -0.027 0.000 0.197 68 E C 1.165 177.710 176.600 -0.091 0.000 0.997 68 E CA 1.595 57.926 56.400 -0.114 0.000 0.810 68 E CB 0.016 29.661 29.700 -0.091 0.000 0.738 68 E HN 0.696 nan 8.360 nan 0.000 0.467 69 T N -0.989 113.529 114.554 -0.061 0.000 3.085 69 T HA -0.036 4.298 4.350 -0.027 0.000 0.263 69 T C 0.686 175.357 174.700 -0.048 0.000 1.127 69 T CA 0.001 62.073 62.100 -0.047 0.000 1.103 69 T CB 0.045 68.896 68.868 -0.029 0.000 0.921 69 T HN -0.124 nan 8.240 nan 0.000 0.510 70 D N 1.828 122.193 120.400 -0.058 0.000 2.378 70 D HA 0.254 4.878 4.640 -0.027 0.000 0.238 70 D C -0.175 176.078 176.300 -0.080 0.000 1.180 70 D CA 0.659 54.625 54.000 -0.057 0.000 0.895 70 D CB 1.209 41.975 40.800 -0.057 0.000 1.192 70 D HN 0.145 nan 8.370 nan 0.000 0.438 71 T N 0.279 114.788 114.554 -0.074 0.000 2.893 71 T HA 0.325 4.659 4.350 -0.027 0.000 0.291 71 T C -1.860 172.760 174.700 -0.134 0.000 1.028 71 T CA -1.952 60.092 62.100 -0.093 0.000 0.995 71 T CB 1.766 70.610 68.868 -0.040 0.000 1.051 71 T HN -0.024 nan 8.240 nan 0.000 0.470 72 P HA -0.083 nan 4.420 nan 0.000 0.217 72 P C 1.029 178.221 177.300 -0.179 0.000 1.148 72 P CA 1.071 64.040 63.100 -0.219 0.000 0.828 72 P CB 0.163 31.730 31.700 -0.222 0.000 0.783 73 A N -0.371 122.344 122.820 -0.175 0.000 1.854 73 A HA -0.223 4.081 4.320 -0.027 0.000 0.214 73 A C 2.196 179.751 177.584 -0.048 0.000 1.192 73 A CA 1.366 53.322 52.037 -0.136 0.000 0.611 73 A CB -1.304 17.578 19.000 -0.197 0.000 0.832 73 A HN 0.166 nan 8.150 nan 0.000 0.442 74 Q N -0.500 119.283 119.800 -0.028 0.000 2.234 74 Q HA -0.058 4.265 4.340 -0.027 0.000 0.206 74 Q C 1.442 177.450 176.000 0.013 0.000 0.980 74 Q CA 1.159 56.962 55.803 0.002 0.000 0.869 74 Q CB -0.268 28.471 28.738 0.001 0.000 0.912 74 Q HN 0.650 nan 8.270 nan 0.000 0.436 75 L N -0.053 121.167 121.223 -0.005 0.000 2.640 75 L HA 0.103 4.427 4.340 -0.027 0.000 0.230 75 L C -0.269 176.676 176.870 0.125 0.000 1.123 75 L CA -0.077 54.800 54.840 0.062 0.000 0.900 75 L CB 0.164 42.220 42.059 -0.005 0.000 1.146 75 L HN 0.152 nan 8.230 nan 0.000 0.484 76 E N 0.749 120.976 120.200 0.045 0.000 2.271 76 E HA -0.212 4.122 4.350 -0.027 0.000 0.223 76 E C -0.199 176.462 176.600 0.101 0.000 1.223 76 E CA 0.254 56.692 56.400 0.063 0.000 0.704 76 E CB -1.119 28.635 29.700 0.089 0.000 1.194 76 E HN 0.448 nan 8.360 nan 0.000 0.375 77 M N 1.012 120.594 119.600 -0.030 0.000 2.216 77 M HA 0.212 4.675 4.480 -0.027 0.000 0.356 77 M C 0.750 177.033 176.300 -0.028 0.000 1.205 77 M CA -0.192 55.061 55.300 -0.078 0.000 1.122 77 M CB 0.946 33.319 32.600 -0.378 0.000 1.571 77 M HN -0.020 nan 8.290 nan 0.000 0.464 78 E N 1.105 121.325 120.200 0.034 0.000 2.446 78 E HA 0.274 4.608 4.350 -0.027 0.000 0.251 78 E C -1.217 175.388 176.600 0.008 0.000 1.087 78 E CA -0.671 55.742 56.400 0.021 0.000 0.937 78 E CB 0.551 30.279 29.700 0.048 0.000 1.254 78 E HN 0.486 nan 8.360 nan 0.000 0.479 79 D N 0.167 120.574 120.400 0.011 0.000 2.382 79 D HA 0.075 4.699 4.640 -0.027 0.000 0.245 79 D C -0.217 176.099 176.300 0.026 0.000 1.120 79 D CA 0.436 54.444 54.000 0.013 0.000 0.890 79 D CB 0.452 41.261 40.800 0.017 0.000 1.201 79 D HN 0.335 nan 8.370 nan 0.000 0.433 80 E N 0.335 120.552 120.200 0.028 0.000 3.286 80 E HA -0.204 4.130 4.350 -0.027 0.000 0.292 80 E C -0.858 175.773 176.600 0.051 0.000 0.928 80 E CA 0.655 57.077 56.400 0.037 0.000 0.982 80 E CB -1.039 28.682 29.700 0.034 0.000 1.500 80 E HN 0.489 nan 8.360 nan 0.000 0.441 81 D N -0.555 119.878 120.400 0.055 0.000 2.357 81 D HA 0.222 4.845 4.640 -0.027 0.000 0.242 81 D C 0.058 176.418 176.300 0.100 0.000 1.153 81 D CA 0.475 54.540 54.000 0.109 0.000 0.918 81 D CB 0.767 41.646 40.800 0.133 0.000 1.181 81 D HN -0.105 nan 8.370 nan 0.000 0.435 82 T N 1.589 116.242 114.554 0.164 0.000 2.797 82 T HA 0.497 4.831 4.350 -0.027 0.000 0.279 82 T C 0.159 174.967 174.700 0.181 0.000 0.991 82 T CA -0.511 61.663 62.100 0.122 0.000 0.979 82 T CB 0.592 69.509 68.868 0.082 0.000 0.943 82 T HN 0.132 nan 8.240 nan 0.000 0.444 83 I N 3.336 123.955 120.570 0.082 0.000 2.336 83 I HA 0.297 4.451 4.170 -0.027 0.000 0.292 83 I C -0.097 176.017 176.117 -0.006 0.000 0.991 83 I CA -0.771 60.584 61.300 0.092 0.000 1.227 83 I CB 1.251 39.257 38.000 0.010 0.000 1.366 83 I HN 0.453 nan 8.210 nan 0.000 0.466 84 D N 5.881 126.282 120.400 0.001 0.000 2.210 84 D HA 0.373 4.997 4.640 -0.027 0.000 0.249 84 D C -0.529 175.534 176.300 -0.394 0.000 1.062 84 D CA -0.121 53.739 54.000 -0.233 0.000 0.891 84 D CB 2.612 43.284 40.800 -0.212 0.000 1.186 84 D HN 0.044 nan 8.370 nan 0.000 0.432 85 V N 2.958 122.487 119.914 -0.642 0.000 2.495 85 V HA 0.455 4.559 4.120 -0.027 0.000 0.298 85 V C -0.516 175.147 176.094 -0.717 0.000 1.031 85 V CA -0.675 61.251 62.300 -0.624 0.000 0.871 85 V CB 1.000 32.501 31.823 -0.536 0.000 0.988 85 V HN 0.348 nan 8.190 nan 0.000 0.432 86 F N 1.703 121.562 119.950 -0.152 0.000 2.561 86 F HA 0.571 5.083 4.527 -0.025 0.000 0.321 86 F C 0.453 176.208 175.800 -0.074 0.000 1.065 86 F CA -0.734 57.217 58.000 -0.081 0.000 0.934 86 F CB 1.797 40.766 39.000 -0.051 0.000 1.215 86 F HN 0.362 nan 8.300 nan 0.000 0.471 87 Q N 1.151 121.045 119.800 0.156 0.000 2.256 87 Q HA 0.278 4.602 4.340 -0.027 0.000 0.232 87 Q C -0.443 175.606 176.000 0.082 0.000 0.965 87 Q CA -0.974 54.876 55.803 0.080 0.000 0.908 87 Q CB 1.219 29.991 28.738 0.057 0.000 1.209 87 Q HN 0.598 nan 8.270 nan 0.000 0.489 88 Q N 0.575 120.405 119.800 0.050 0.000 2.492 88 Q HA 0.118 4.442 4.340 -0.027 0.000 0.238 88 Q C -0.802 175.214 176.000 0.027 0.000 1.045 88 Q CA 0.085 55.910 55.803 0.036 0.000 0.934 88 Q CB 0.513 29.268 28.738 0.028 0.000 1.276 88 Q HN 0.410 nan 8.270 nan 0.000 0.521 89 Q N 0.104 119.912 119.800 0.013 0.000 2.375 89 Q HA 0.564 4.888 4.340 -0.027 0.000 0.271 89 Q C -1.226 174.776 176.000 0.003 0.000 1.074 89 Q CA -0.595 55.211 55.803 0.005 0.000 0.808 89 Q CB 2.740 31.472 28.738 -0.009 0.000 1.327 89 Q HN 0.649 nan 8.270 nan 0.000 0.441 90 T N 0.136 114.691 114.554 0.003 0.000 2.900 90 T HA 0.845 5.179 4.350 -0.027 0.000 0.303 90 T C -1.100 173.600 174.700 0.000 0.000 1.142 90 T CA -0.691 61.410 62.100 0.002 0.000 1.007 90 T CB 1.840 70.712 68.868 0.005 0.000 1.156 90 T HN 0.771 nan 8.240 nan 0.000 0.490 91 G N -0.762 108.038 108.800 -0.001 0.000 2.702 91 G HA2 0.561 4.505 3.960 -0.027 0.000 0.296 91 G HA3 0.561 4.505 3.960 -0.027 0.000 0.296 91 G C 0.017 174.917 174.900 -0.001 0.000 1.463 91 G CA 0.099 45.198 45.100 -0.001 0.000 0.890 91 G HN 0.985 nan 8.290 nan 0.000 0.534 92 G N -1.037 107.762 108.800 -0.001 0.000 2.472 92 G HA2 0.569 4.513 3.960 -0.027 0.000 0.212 92 G HA3 0.569 4.513 3.960 -0.027 0.000 0.212 92 G C -0.077 174.822 174.900 -0.001 0.000 1.484 92 G CA 0.897 45.997 45.100 -0.001 0.000 0.542 92 G HN 1.795 nan 8.290 nan 0.000 1.118 93 V N -0.047 119.866 119.914 -0.001 0.000 3.120 93 V HA 0.710 4.814 4.120 -0.027 0.000 0.303 93 V C -2.568 173.526 176.094 -0.000 0.000 1.238 93 V CA -1.667 60.632 62.300 -0.001 0.000 1.008 93 V CB 0.989 32.812 31.823 -0.000 0.000 1.064 93 V HN 0.284 nan 8.190 nan 0.000 0.434 94 P HA 0.591 nan 4.420 nan 0.000 0.280 94 P C -0.420 176.880 177.300 0.000 0.000 1.272 94 P CA -0.317 62.783 63.100 -0.000 0.000 0.819 94 P CB 1.329 33.029 31.700 -0.001 0.000 1.122 95 E N 0.000 120.201 120.200 0.001 0.000 0.000 95 E HA 0.000 4.334 4.350 -0.027 0.000 0.000 95 E CA 0.000 56.401 56.400 0.001 0.000 0.000 95 E CB 0.000 29.701 29.700 0.001 0.000 0.000 95 E HN 0.000 nan 8.360 nan 0.000 0.000