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 1xed_1_D DATA FIRST_RESID 3 DATA SEQUENCE PIFGPEEVNS VEGNSVSITc YYPPTSVNRH TRKYWcRQXX XXXcITLISS DATA SEQUENCE EGYVSSKYAG RANLTNFPEN GTFVVNIAQL SQDDSGRYKc GLGINSRGLS DATA SEQUENCE FDVSLEVLEH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.451 177.300 0.252 0.000 1.155 3 P CA 0.000 63.216 63.100 0.193 0.000 0.800 3 P CB 0.000 31.816 31.700 0.193 0.000 0.726 4 I N 1.349 122.096 120.570 0.295 0.000 2.436 4 I HA 0.220 4.379 4.170 -0.018 0.000 0.289 4 I C -0.408 175.865 176.117 0.260 0.000 1.083 4 I CA -0.083 61.399 61.300 0.302 0.000 1.372 4 I CB -0.031 38.155 38.000 0.310 0.000 1.408 4 I HN 0.151 nan 8.210 nan 0.000 0.516 5 F N 6.808 126.717 119.950 -0.068 0.000 2.425 5 F HA 0.811 5.335 4.527 -0.005 0.000 0.331 5 F C 0.309 175.735 175.800 -0.623 0.000 1.085 5 F CA -0.614 57.159 58.000 -0.378 0.000 1.028 5 F CB 1.443 40.332 39.000 -0.185 0.000 1.177 5 F HN 0.426 nan 8.300 nan 0.000 0.487 6 G N 3.587 111.261 108.800 -1.876 0.000 2.570 6 G HA2 0.474 4.423 3.960 -0.018 0.000 0.310 6 G HA3 0.474 4.423 3.960 -0.018 0.000 0.310 6 G C -3.334 170.951 174.900 -1.024 0.000 1.266 6 G CA -1.059 43.217 45.100 -1.373 0.000 0.825 6 G HN 0.384 nan 8.290 nan 0.000 0.483 7 P HA 0.299 nan 4.420 nan 0.000 0.286 7 P C 0.361 177.795 177.300 0.224 0.000 1.321 7 P CA -0.225 62.821 63.100 -0.090 0.000 0.790 7 P CB 1.756 33.414 31.700 -0.069 0.000 0.897 8 E N 2.806 123.209 120.200 0.339 0.000 2.160 8 E HA -0.175 4.164 4.350 -0.018 0.000 0.195 8 E C -0.322 176.413 176.600 0.225 0.000 0.991 8 E CA 1.199 57.825 56.400 0.377 0.000 0.810 8 E CB 0.358 30.229 29.700 0.284 0.000 0.742 8 E HN 0.529 nan 8.360 nan 0.000 0.466 9 E N -0.664 119.636 120.200 0.166 0.000 2.308 9 E HA 0.408 4.747 4.350 -0.018 0.000 0.275 9 E C -1.714 174.945 176.600 0.098 0.000 0.890 9 E CA -0.665 55.813 56.400 0.130 0.000 0.754 9 E CB 2.881 32.642 29.700 0.101 0.000 1.207 9 E HN -0.110 nan 8.360 nan 0.000 0.426 10 V N 2.997 122.970 119.914 0.099 0.000 2.577 10 V HA 0.457 4.566 4.120 -0.018 0.000 0.303 10 V C -0.775 175.356 176.094 0.062 0.000 1.042 10 V CA -1.041 61.296 62.300 0.062 0.000 0.872 10 V CB 1.666 33.517 31.823 0.046 0.000 0.998 10 V HN 0.753 nan 8.190 nan 0.000 0.423 11 N N 2.543 121.267 118.700 0.040 0.000 2.272 11 N HA 0.737 5.466 4.740 -0.018 0.000 0.305 11 N C -0.815 174.707 175.510 0.021 0.000 1.103 11 N CA -0.498 52.576 53.050 0.039 0.000 0.791 11 N CB 2.583 41.092 38.487 0.037 0.000 1.356 11 N HN 0.558 nan 8.380 nan 0.000 0.486 12 S N 0.102 115.815 115.700 0.023 0.000 2.776 12 S HA 0.662 5.121 4.470 -0.018 0.000 0.292 12 S C -1.538 173.070 174.600 0.012 0.000 1.187 12 S CA -0.548 57.657 58.200 0.008 0.000 0.834 12 S CB 1.076 64.276 63.200 0.001 0.000 1.199 12 S HN 0.362 nan 8.310 nan 0.000 0.514 13 V N 1.792 121.707 119.914 0.002 0.000 2.815 13 V HA 0.491 4.600 4.120 -0.018 0.000 0.314 13 V C -0.320 175.780 176.094 0.011 0.000 1.064 13 V CA -0.904 61.397 62.300 0.002 0.000 0.952 13 V CB 1.680 33.489 31.823 -0.024 0.000 1.020 13 V HN 0.936 nan 8.190 nan 0.000 0.439 14 E N 1.899 122.117 120.200 0.029 0.000 2.529 14 E HA 0.249 4.588 4.350 -0.018 0.000 0.259 14 E C 1.214 177.836 176.600 0.038 0.000 0.966 14 E CA 1.131 57.559 56.400 0.048 0.000 0.937 14 E CB 0.242 29.992 29.700 0.083 0.000 0.923 14 E HN 1.120 nan 8.360 nan 0.000 0.468 15 G N 2.911 111.730 108.800 0.032 0.000 2.253 15 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.251 15 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.251 15 G C 0.427 175.327 174.900 0.000 0.000 0.998 15 G CA 0.128 45.241 45.100 0.022 0.000 0.621 15 G HN 0.502 nan 8.290 nan 0.000 0.524 16 N N 0.559 119.255 118.700 -0.007 0.000 2.327 16 N HA 0.657 5.386 4.740 -0.018 0.000 0.257 16 N C 0.306 175.795 175.510 -0.034 0.000 1.281 16 N CA 0.512 53.549 53.050 -0.022 0.000 0.942 16 N CB 0.838 39.311 38.487 -0.023 0.000 1.199 16 N HN 0.291 nan 8.380 nan 0.000 0.532 17 S N -0.997 114.675 115.700 -0.047 0.000 2.677 17 S HA 0.768 5.227 4.470 -0.018 0.000 0.304 17 S C -1.168 173.387 174.600 -0.076 0.000 1.108 17 S CA -0.671 57.487 58.200 -0.070 0.000 0.944 17 S CB 1.946 65.102 63.200 -0.074 0.000 1.127 17 S HN 0.289 nan 8.310 nan 0.000 0.511 18 V N 1.701 121.552 119.914 -0.105 0.000 3.077 18 V HA 0.766 4.875 4.120 -0.018 0.000 0.299 18 V C -1.467 174.532 176.094 -0.159 0.000 1.276 18 V CA -0.488 61.745 62.300 -0.112 0.000 0.993 18 V CB 2.264 34.031 31.823 -0.094 0.000 1.076 18 V HN 1.026 nan 8.190 nan 0.000 0.434 19 S N 6.297 121.906 115.700 -0.153 0.000 2.482 19 S HA 0.812 5.271 4.470 -0.018 0.000 0.303 19 S C -0.911 173.561 174.600 -0.213 0.000 1.091 19 S CA -0.678 57.410 58.200 -0.187 0.000 1.057 19 S CB 1.441 64.559 63.200 -0.137 0.000 1.031 19 S HN 0.722 nan 8.310 nan 0.000 0.485 20 I N 2.759 123.149 120.570 -0.301 0.000 2.389 20 I HA 0.339 4.498 4.170 -0.018 0.000 0.288 20 I C -0.400 175.517 176.117 -0.333 0.000 0.999 20 I CA -0.502 60.607 61.300 -0.318 0.000 1.129 20 I CB 2.145 39.876 38.000 -0.448 0.000 1.288 20 I HN 0.603 nan 8.210 nan 0.000 0.444 21 T N 4.837 119.214 114.554 -0.296 0.000 2.758 21 T HA 0.376 4.715 4.350 -0.018 0.000 0.285 21 T C -0.533 173.901 174.700 -0.444 0.000 0.981 21 T CA -0.313 61.571 62.100 -0.359 0.000 0.965 21 T CB 0.847 69.568 68.868 -0.245 0.000 0.927 21 T HN 0.511 nan 8.240 nan 0.000 0.448 22 c N 3.652 121.833 118.600 -0.697 0.000 2.417 22 c HA 0.645 5.204 4.570 -0.018 0.000 0.324 22 c C -0.674 173.080 174.090 -0.560 0.000 1.240 22 c CA -1.052 54.881 56.329 -0.660 0.000 1.632 22 c CB -0.247 41.730 42.510 -0.890 0.000 2.241 22 c HN 0.822 nan 8.230 nan 0.000 0.499 23 Y N 2.163 122.281 120.300 -0.303 0.000 2.420 23 Y HA 0.650 5.193 4.550 -0.012 0.000 0.334 23 Y C 0.104 176.030 175.900 0.044 0.000 1.094 23 Y CA -0.410 57.599 58.100 -0.153 0.000 1.126 23 Y CB 0.928 39.347 38.460 -0.068 0.000 1.217 23 Y HN 0.735 nan 8.280 nan 0.000 0.462 24 Y N 0.351 120.774 120.300 0.205 0.000 2.588 24 Y HA 0.694 5.233 4.550 -0.018 0.000 0.343 24 Y C -3.294 172.696 175.900 0.150 0.000 1.065 24 Y CA -3.938 54.270 58.100 0.180 0.000 1.038 24 Y CB 0.956 39.528 38.460 0.185 0.000 1.297 24 Y HN 0.313 nan 8.280 nan 0.000 0.467 25 P HA 0.115 nan 4.420 nan 0.000 0.270 25 P C -2.582 174.911 177.300 0.322 0.000 1.242 25 P CA -1.102 62.140 63.100 0.236 0.000 0.768 25 P CB 0.804 32.613 31.700 0.182 0.000 0.820 26 P HA -0.004 nan 4.420 nan 0.000 0.259 26 P C 0.310 177.696 177.300 0.142 0.000 1.635 26 P CA 0.395 63.614 63.100 0.198 0.000 1.199 26 P CB -0.352 31.384 31.700 0.060 0.000 1.850 27 T N -1.329 113.311 114.554 0.144 0.000 2.893 27 T HA 0.276 4.615 4.350 -0.018 0.000 0.279 27 T C 1.667 176.366 174.700 -0.002 0.000 0.991 27 T CA -0.015 62.123 62.100 0.064 0.000 0.950 27 T CB 0.572 69.476 68.868 0.059 0.000 1.223 27 T HN 0.150 nan 8.240 nan 0.000 0.585 28 S N -0.084 115.601 115.700 -0.024 0.000 2.355 28 S HA -0.103 4.356 4.470 -0.018 0.000 0.222 28 S C 1.991 176.478 174.600 -0.189 0.000 1.031 28 S CA 1.167 59.302 58.200 -0.107 0.000 0.993 28 S CB -1.226 61.988 63.200 0.023 0.000 0.859 28 S HN 0.521 nan 8.310 nan 0.000 0.453 29 V N 3.811 123.708 119.914 -0.029 0.000 2.214 29 V HA -0.235 3.874 4.120 -0.018 0.000 0.244 29 V C 2.593 178.639 176.094 -0.079 0.000 1.045 29 V CA 2.178 64.481 62.300 0.005 0.000 0.993 29 V CB -1.171 30.666 31.823 0.024 0.000 0.633 29 V HN 0.511 nan 8.190 nan 0.000 0.449 30 N N 0.035 118.681 118.700 -0.090 0.000 2.144 30 N HA -0.268 4.461 4.740 -0.018 0.000 0.195 30 N C 1.883 177.205 175.510 -0.314 0.000 1.006 30 N CA 1.985 54.894 53.050 -0.236 0.000 0.880 30 N CB -0.366 38.054 38.487 -0.111 0.000 1.018 30 N HN 0.536 nan 8.380 nan 0.000 0.443 31 R N -0.072 120.328 120.500 -0.166 0.000 2.061 31 R HA -0.028 4.301 4.340 -0.018 0.000 0.230 31 R C 2.028 178.241 176.300 -0.145 0.000 1.140 31 R CA 0.987 57.005 56.100 -0.137 0.000 0.940 31 R CB -0.424 29.744 30.300 -0.220 0.000 0.839 31 R HN 0.437 nan 8.270 nan 0.000 0.429 32 H N 0.568 119.621 119.070 -0.028 0.000 2.421 32 H HA 0.016 4.562 4.556 -0.017 0.000 0.298 32 H C 0.577 175.865 175.328 -0.066 0.000 1.087 32 H CA 0.819 56.845 56.048 -0.036 0.000 1.330 32 H CB -0.696 29.054 29.762 -0.019 0.000 1.388 32 H HN 0.111 nan 8.280 nan 0.000 0.526 33 T N 2.844 117.397 114.554 -0.000 0.000 2.939 33 T HA 0.056 4.395 4.350 -0.018 0.000 0.319 33 T C 0.981 175.620 174.700 -0.101 0.000 1.082 33 T CA -0.297 61.767 62.100 -0.060 0.000 1.133 33 T CB 0.786 69.574 68.868 -0.134 0.000 1.019 33 T HN 0.464 nan 8.240 nan 0.000 0.548 34 R N 1.416 121.879 120.500 -0.062 0.000 2.582 34 R HA 0.388 4.717 4.340 -0.018 0.000 0.271 34 R C -0.552 175.659 176.300 -0.148 0.000 1.078 34 R CA -0.546 55.514 56.100 -0.067 0.000 1.127 34 R CB 0.504 30.808 30.300 0.007 0.000 1.038 34 R HN 0.260 nan 8.270 nan 0.000 0.500 35 K N 2.594 122.843 120.400 -0.251 0.000 2.259 35 K HA 0.290 4.599 4.320 -0.018 0.000 0.252 35 K C -1.086 175.359 176.600 -0.258 0.000 0.936 35 K CA -0.737 55.206 56.287 -0.573 0.000 0.810 35 K CB 1.544 33.382 32.500 -1.103 0.000 1.143 35 K HN 0.768 nan 8.250 nan 0.000 0.427 36 Y N -1.506 118.720 120.300 -0.124 0.000 2.615 36 Y HA 0.656 5.196 4.550 -0.017 0.000 0.341 36 Y C -1.405 174.727 175.900 0.387 0.000 1.089 36 Y CA -1.455 56.721 58.100 0.126 0.000 1.049 36 Y CB 1.700 40.219 38.460 0.098 0.000 1.296 36 Y HN 0.647 nan 8.280 nan 0.000 0.470 37 W N 4.624 126.175 121.300 0.418 0.000 2.756 37 W HA 0.640 5.288 4.660 -0.020 0.000 0.333 37 W C -1.853 174.898 176.519 0.385 0.000 1.025 37 W CA -1.322 56.252 57.345 0.382 0.000 1.246 37 W CB 1.784 31.426 29.460 0.303 0.000 1.358 37 W HN 1.127 nan 8.180 nan 0.000 0.444 38 c N 4.032 122.598 118.600 -0.056 0.000 2.971 38 c HA 0.832 5.391 4.570 -0.018 0.000 0.310 38 c C -0.505 173.398 174.090 -0.311 0.000 1.285 38 c CA -1.047 55.196 56.329 -0.145 0.000 1.593 38 c CB 1.978 44.465 42.510 -0.039 0.000 2.076 38 c HN 0.827 nan 8.230 nan 0.000 0.472 39 R N 0.918 121.239 120.500 -0.298 0.000 2.589 39 R HA 0.439 4.768 4.340 -0.018 0.000 0.293 39 R C 0.148 176.237 176.300 -0.352 0.000 0.963 39 R CA -0.245 55.541 56.100 -0.523 0.000 0.905 39 R CB 1.064 31.020 30.300 -0.574 0.000 1.144 39 R HN 0.857 nan 8.270 nan 0.000 0.459 47 I N 4.453 124.947 120.570 -0.128 0.000 2.436 47 I HA 0.213 4.372 4.170 -0.018 0.000 0.289 47 I C 1.243 177.316 176.117 -0.074 0.000 1.083 47 I CA 0.927 62.167 61.300 -0.099 0.000 1.372 47 I CB 0.826 38.774 38.000 -0.086 0.000 1.408 47 I HN 0.528 nan 8.210 nan 0.000 0.516 48 T N 7.243 121.779 114.554 -0.030 0.000 2.867 48 T HA 0.154 4.493 4.350 -0.018 0.000 0.297 48 T C 1.354 176.137 174.700 0.138 0.000 0.989 48 T CA 0.213 62.361 62.100 0.079 0.000 1.159 48 T CB 0.401 69.343 68.868 0.124 0.000 0.928 48 T HN 0.450 nan 8.240 nan 0.000 0.538 49 L N 3.663 124.922 121.223 0.059 0.000 2.425 49 L HA 0.542 4.871 4.340 -0.018 0.000 0.215 49 L C 0.662 177.505 176.870 -0.045 0.000 1.065 49 L CA 0.361 55.092 54.840 -0.182 0.000 0.842 49 L CB 0.367 42.085 42.059 -0.569 0.000 1.033 49 L HN 0.536 nan 8.230 nan 0.000 0.474 50 I N -0.597 120.110 120.570 0.229 0.000 2.785 50 I HA 0.263 4.422 4.170 -0.018 0.000 0.293 50 I C -1.190 175.115 176.117 0.314 0.000 1.446 50 I CA -0.264 61.185 61.300 0.248 0.000 1.028 50 I CB 2.148 40.363 38.000 0.357 0.000 1.349 50 I HN 0.004 nan 8.210 nan 0.000 0.438 51 S N 2.850 118.700 115.700 0.250 0.000 2.661 51 S HA 0.459 4.918 4.470 -0.018 0.000 0.285 51 S C 0.285 174.946 174.600 0.101 0.000 1.138 51 S CA 0.061 58.384 58.200 0.205 0.000 0.855 51 S CB 1.665 65.008 63.200 0.237 0.000 1.136 51 S HN 0.766 nan 8.310 nan 0.000 0.484 52 S N -0.431 115.283 115.700 0.022 0.000 2.631 52 S HA 0.197 4.656 4.470 -0.018 0.000 0.217 52 S C 0.214 174.816 174.600 0.003 0.000 0.958 52 S CA -0.241 57.946 58.200 -0.022 0.000 0.920 52 S CB -0.374 62.763 63.200 -0.105 0.000 0.776 52 S HN 0.670 nan 8.310 nan 0.000 0.517 53 E N 1.009 121.235 120.200 0.043 0.000 2.451 53 E HA 0.279 4.618 4.350 -0.018 0.000 0.194 53 E C 1.025 177.665 176.600 0.066 0.000 1.027 53 E CA 0.303 56.728 56.400 0.043 0.000 0.914 53 E CB 0.301 30.025 29.700 0.039 0.000 1.054 53 E HN 0.678 nan 8.360 nan 0.000 0.461 54 G N 1.380 110.228 108.800 0.080 0.000 2.148 54 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.203 54 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.203 54 G C -0.428 174.563 174.900 0.152 0.000 0.993 54 G CA -0.026 45.126 45.100 0.087 0.000 0.661 54 G HN 0.288 nan 8.290 nan 0.000 0.518 55 Y N -0.100 120.218 120.300 0.030 0.000 2.409 55 Y HA 0.704 5.242 4.550 -0.019 0.000 0.343 55 Y C -0.843 175.096 175.900 0.066 0.000 0.973 55 Y CA -1.255 56.868 58.100 0.039 0.000 1.064 55 Y CB 2.437 40.915 38.460 0.030 0.000 1.207 55 Y HN 0.567 nan 8.280 nan 0.000 0.452 56 V N 6.622 126.106 119.914 -0.718 0.000 2.653 56 V HA 0.359 4.468 4.120 -0.018 0.000 0.298 56 V C -1.077 174.621 176.094 -0.660 0.000 1.097 56 V CA -0.381 61.597 62.300 -0.536 0.000 0.908 56 V CB 1.614 33.353 31.823 -0.140 0.000 1.024 56 V HN 1.003 nan 8.190 nan 0.000 0.435 57 S N 4.250 119.564 115.700 -0.644 0.000 2.558 57 S HA 0.063 4.522 4.470 -0.018 0.000 0.288 57 S C 1.608 176.158 174.600 -0.084 0.000 1.318 57 S CA 0.306 58.325 58.200 -0.300 0.000 1.056 57 S CB 1.243 64.364 63.200 -0.133 0.000 0.853 57 S HN 1.725 nan 8.310 nan 0.000 0.505 58 S N 2.306 117.990 115.700 -0.026 0.000 2.440 58 S HA -0.193 4.266 4.470 -0.018 0.000 0.240 58 S C 1.922 176.559 174.600 0.060 0.000 1.014 58 S CA 1.149 59.360 58.200 0.018 0.000 0.980 58 S CB -1.165 62.052 63.200 0.028 0.000 0.775 58 S HN 1.097 nan 8.310 nan 0.000 0.499 59 K N 0.572 121.018 120.400 0.077 0.000 2.148 59 K HA 0.058 4.367 4.320 -0.018 0.000 0.204 59 K C 1.793 178.570 176.600 0.294 0.000 1.050 59 K CA 1.455 57.827 56.287 0.140 0.000 0.942 59 K CB -1.224 31.339 32.500 0.105 0.000 0.724 59 K HN 0.811 nan 8.250 nan 0.000 0.446 60 Y N -0.423 119.885 120.300 0.013 0.000 2.464 60 Y HA 0.378 4.917 4.550 -0.019 0.000 0.288 60 Y C 1.587 177.479 175.900 -0.013 0.000 1.133 60 Y CA -0.319 57.792 58.100 0.018 0.000 1.223 60 Y CB 0.474 38.954 38.460 0.032 0.000 1.187 60 Y HN 0.291 nan 8.280 nan 0.000 0.539 61 A N 1.122 124.014 122.820 0.120 0.000 2.589 61 A HA 0.149 4.458 4.320 -0.018 0.000 0.259 61 A C 1.498 179.092 177.584 0.016 0.000 1.000 61 A CA 1.387 53.445 52.037 0.035 0.000 0.847 61 A CB -1.231 17.774 19.000 0.009 0.000 0.885 61 A HN 0.960 nan 8.150 nan 0.000 0.508 62 G N 2.498 111.293 108.800 -0.008 0.000 2.336 62 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.233 62 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.233 62 G C 0.894 175.765 174.900 -0.048 0.000 1.053 62 G CA 0.731 45.818 45.100 -0.022 0.000 0.625 62 G HN 1.689 nan 8.290 nan 0.000 0.511 63 R N 0.204 120.659 120.500 -0.074 0.000 2.546 63 R HA 0.785 5.114 4.340 -0.018 0.000 0.320 63 R C 0.468 176.618 176.300 -0.250 0.000 1.021 63 R CA 0.771 56.791 56.100 -0.133 0.000 1.088 63 R CB 0.535 30.765 30.300 -0.117 0.000 1.278 63 R HN 1.393 nan 8.270 nan 0.000 0.557 64 A N 0.784 123.467 122.820 -0.228 0.000 2.601 64 A HA 0.591 4.900 4.320 -0.018 0.000 0.291 64 A C -1.878 175.626 177.584 -0.133 0.000 1.075 64 A CA -0.863 51.000 52.037 -0.290 0.000 0.671 64 A CB 1.875 20.495 19.000 -0.632 0.000 1.277 64 A HN 0.213 nan 8.150 nan 0.000 0.417 65 N N -0.480 118.147 118.700 -0.122 0.000 2.405 65 N HA 0.621 5.350 4.740 -0.018 0.000 0.274 65 N C -2.063 173.416 175.510 -0.052 0.000 1.170 65 N CA -0.370 52.643 53.050 -0.062 0.000 0.848 65 N CB 1.760 40.207 38.487 -0.066 0.000 1.629 65 N HN 0.866 nan 8.380 nan 0.000 0.481 66 L N 1.763 122.978 121.223 -0.014 0.000 2.376 66 L HA 0.707 5.035 4.340 -0.018 0.000 0.275 66 L C -1.109 175.740 176.870 -0.034 0.000 0.987 66 L CA -0.225 54.622 54.840 0.012 0.000 0.828 66 L CB 1.725 43.827 42.059 0.073 0.000 1.249 66 L HN 0.596 nan 8.230 nan 0.000 0.409 67 T N 3.736 118.257 114.554 -0.055 0.000 2.841 67 T HA 0.343 4.682 4.350 -0.018 0.000 0.283 67 T C -0.841 173.707 174.700 -0.253 0.000 1.000 67 T CA -0.550 61.421 62.100 -0.214 0.000 0.977 67 T CB 1.434 70.127 68.868 -0.292 0.000 0.979 67 T HN 0.611 nan 8.240 nan 0.000 0.446 68 N N 1.798 120.280 118.700 -0.363 0.000 2.362 68 N HA 0.515 5.244 4.740 -0.018 0.000 0.298 68 N C -1.487 173.757 175.510 -0.444 0.000 1.048 68 N CA -0.614 52.311 53.050 -0.210 0.000 0.858 68 N CB 1.018 39.455 38.487 -0.083 0.000 1.218 68 N HN 0.439 nan 8.380 nan 0.000 0.488 69 F N 3.863 123.851 119.950 0.064 0.000 2.564 69 F HA 0.374 4.890 4.527 -0.018 0.000 0.361 69 F C -1.736 174.066 175.800 0.004 0.000 1.161 69 F CA -1.566 56.437 58.000 0.004 0.000 1.198 69 F CB 1.894 40.859 39.000 -0.057 0.000 1.424 69 F HN 0.467 nan 8.300 nan 0.000 0.517 70 P HA -0.178 nan 4.420 nan 0.000 0.218 70 P C 1.819 179.175 177.300 0.094 0.000 1.148 70 P CA 2.073 65.266 63.100 0.155 0.000 0.822 70 P CB 0.229 31.994 31.700 0.108 0.000 0.784 71 E N 0.838 121.099 120.200 0.102 0.000 2.086 71 E HA -0.266 4.073 4.350 -0.018 0.000 0.200 71 E C 1.252 177.866 176.600 0.022 0.000 1.012 71 E CA 1.995 58.432 56.400 0.062 0.000 0.812 71 E CB -1.992 27.749 29.700 0.069 0.000 0.743 71 E HN 0.710 nan 8.360 nan 0.000 0.453 72 N N -1.837 116.863 118.700 0.000 0.000 2.338 72 N HA 0.377 5.106 4.740 -0.018 0.000 0.251 72 N C 0.897 176.323 175.510 -0.140 0.000 1.199 72 N CA 0.141 53.164 53.050 -0.046 0.000 0.879 72 N CB 0.914 39.371 38.487 -0.049 0.000 1.159 72 N HN 0.558 nan 8.380 nan 0.000 0.514 73 G N 1.252 109.911 108.800 -0.235 0.000 2.372 73 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.290 73 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.290 73 G C -0.041 174.296 174.900 -0.938 0.000 0.965 73 G CA 0.942 45.586 45.100 -0.759 0.000 1.263 73 G HN 0.785 nan 8.290 nan 0.000 0.498 74 T N -2.099 112.111 114.554 -0.572 0.000 2.868 74 T HA 0.820 5.159 4.350 -0.018 0.000 0.306 74 T C -0.596 174.132 174.700 0.047 0.000 1.224 74 T CA -0.507 61.303 62.100 -0.484 0.000 1.012 74 T CB 2.433 70.883 68.868 -0.696 0.000 1.221 74 T HN 1.614 nan 8.240 nan 0.000 0.499 75 F N -0.315 119.568 119.950 -0.112 0.000 2.591 75 F HA 0.845 5.361 4.527 -0.018 0.000 0.309 75 F C -1.790 173.961 175.800 -0.081 0.000 1.098 75 F CA -1.384 56.596 58.000 -0.034 0.000 0.937 75 F CB 1.385 40.396 39.000 0.018 0.000 1.250 75 F HN 0.503 nan 8.300 nan 0.000 0.447 76 V N 3.270 123.228 119.914 0.074 0.000 2.495 76 V HA 0.575 4.684 4.120 -0.018 0.000 0.298 76 V C -0.690 175.365 176.094 -0.065 0.000 1.031 76 V CA -0.913 61.349 62.300 -0.063 0.000 0.871 76 V CB 1.739 33.561 31.823 -0.001 0.000 0.988 76 V HN 0.775 nan 8.190 nan 0.000 0.432 77 V N 4.736 124.524 119.914 -0.210 0.000 2.347 77 V HA 0.399 4.508 4.120 -0.018 0.000 0.280 77 V C -0.123 175.771 176.094 -0.332 0.000 1.021 77 V CA -0.598 61.518 62.300 -0.306 0.000 0.847 77 V CB 1.434 32.862 31.823 -0.659 0.000 0.990 77 V HN 0.974 nan 8.190 nan 0.000 0.444 78 N N 5.453 124.005 118.700 -0.247 0.000 2.408 78 N HA 0.699 5.428 4.740 -0.018 0.000 0.280 78 N C -1.079 174.265 175.510 -0.277 0.000 1.002 78 N CA -0.530 52.385 53.050 -0.225 0.000 0.907 78 N CB 1.935 40.334 38.487 -0.147 0.000 1.161 78 N HN 0.531 nan 8.380 nan 0.000 0.488 79 I N 1.591 121.993 120.570 -0.281 0.000 2.466 79 I HA 0.590 4.749 4.170 -0.018 0.000 0.289 79 I C -0.322 175.671 176.117 -0.207 0.000 1.026 79 I CA -0.805 60.305 61.300 -0.317 0.000 1.078 79 I CB 1.828 39.627 38.000 -0.335 0.000 1.249 79 I HN 0.490 nan 8.210 nan 0.000 0.429 80 A N 3.916 126.622 122.820 -0.191 0.000 2.313 80 A HA 0.647 4.956 4.320 -0.018 0.000 0.323 80 A C 0.028 177.561 177.584 -0.084 0.000 1.133 80 A CA -0.481 51.486 52.037 -0.117 0.000 0.847 80 A CB 1.188 20.128 19.000 -0.099 0.000 1.308 80 A HN 0.753 nan 8.150 nan 0.000 0.475 81 Q N -0.885 118.886 119.800 -0.048 0.000 2.443 81 Q HA -0.153 4.176 4.340 -0.018 0.000 0.337 81 Q C -1.280 174.718 176.000 -0.003 0.000 1.401 81 Q CA 0.572 56.363 55.803 -0.020 0.000 0.943 81 Q CB -2.058 26.671 28.738 -0.015 0.000 1.177 81 Q HN 0.567 nan 8.270 nan 0.000 0.394 82 L N 1.297 122.519 121.223 -0.002 0.000 2.456 82 L HA 0.372 4.701 4.340 -0.018 0.000 0.272 82 L C 0.766 177.663 176.870 0.045 0.000 1.189 82 L CA 0.677 55.531 54.840 0.024 0.000 0.846 82 L CB 0.839 42.908 42.059 0.017 0.000 1.111 82 L HN 0.610 nan 8.230 nan 0.000 0.475 83 S N 0.815 116.555 115.700 0.067 0.000 2.627 83 S HA 0.300 4.759 4.470 -0.018 0.000 0.283 83 S C 0.239 174.889 174.600 0.083 0.000 1.127 83 S CA -0.950 57.292 58.200 0.070 0.000 0.863 83 S CB 1.770 65.011 63.200 0.067 0.000 1.121 83 S HN 0.647 nan 8.310 nan 0.000 0.479 84 Q N 0.659 120.503 119.800 0.075 0.000 2.217 84 Q HA -0.221 4.108 4.340 -0.018 0.000 0.209 84 Q C 1.524 177.577 176.000 0.089 0.000 0.988 84 Q CA 1.926 57.775 55.803 0.077 0.000 0.878 84 Q CB -0.336 28.439 28.738 0.062 0.000 0.909 84 Q HN 0.868 nan 8.270 nan 0.000 0.424 85 D N 1.400 121.854 120.400 0.089 0.000 2.133 85 D HA -0.220 4.409 4.640 -0.018 0.000 0.195 85 D C 0.990 177.375 176.300 0.142 0.000 0.997 85 D CA 1.293 55.352 54.000 0.098 0.000 0.840 85 D CB -0.067 40.789 40.800 0.095 0.000 0.947 85 D HN 0.219 nan 8.370 nan 0.000 0.452 86 D N 0.358 120.867 120.400 0.181 0.000 2.309 86 D HA -0.063 4.566 4.640 -0.018 0.000 0.212 86 D C 0.489 176.984 176.300 0.324 0.000 0.968 86 D CA 0.291 54.462 54.000 0.286 0.000 0.882 86 D CB -0.127 40.821 40.800 0.246 0.000 0.918 86 D HN 0.084 nan 8.370 nan 0.000 0.503 87 S N 0.072 115.897 115.700 0.209 0.000 2.546 87 S HA 0.407 4.866 4.470 -0.018 0.000 0.290 87 S C 0.737 175.445 174.600 0.179 0.000 1.290 87 S CA 0.198 58.513 58.200 0.191 0.000 1.069 87 S CB 1.221 64.492 63.200 0.118 0.000 0.846 87 S HN 0.453 nan 8.310 nan 0.000 0.495 88 G N 3.011 111.940 108.800 0.214 0.000 2.333 88 G HA2 0.303 4.252 3.960 -0.018 0.000 0.288 88 G HA3 0.303 4.252 3.960 -0.018 0.000 0.288 88 G C -1.929 173.010 174.900 0.065 0.000 1.286 88 G CA -1.115 44.016 45.100 0.052 0.000 0.865 88 G HN 0.587 nan 8.290 nan 0.000 0.506 89 R N -0.319 120.085 120.500 -0.161 0.000 2.393 89 R HA 0.684 5.013 4.340 -0.018 0.000 0.310 89 R C -1.278 174.822 176.300 -0.333 0.000 0.968 89 R CA -0.484 55.562 56.100 -0.090 0.000 0.867 89 R CB 1.544 31.794 30.300 -0.084 0.000 1.124 89 R HN 0.520 nan 8.270 nan 0.000 0.450 90 Y N 0.432 120.644 120.300 -0.147 0.000 2.698 90 Y HA 0.523 5.062 4.550 -0.019 0.000 0.332 90 Y C -0.231 175.513 175.900 -0.260 0.000 1.119 90 Y CA -1.114 56.751 58.100 -0.391 0.000 1.109 90 Y CB 1.905 39.790 38.460 -0.957 0.000 1.308 90 Y HN 0.240 nan 8.280 nan 0.000 0.499 91 K N 0.740 121.064 120.400 -0.127 0.000 2.523 91 K HA 0.650 4.959 4.320 -0.018 0.000 0.257 91 K C -1.839 174.907 176.600 0.244 0.000 0.932 91 K CA -0.712 55.651 56.287 0.127 0.000 0.812 91 K CB 2.215 34.828 32.500 0.190 0.000 1.326 91 K HN 0.795 nan 8.250 nan 0.000 0.433 92 c N -0.123 118.699 118.600 0.370 0.000 2.417 92 c HA 1.012 5.571 4.570 -0.018 0.000 0.324 92 c C 0.417 174.558 174.090 0.085 0.000 1.240 92 c CA -0.416 56.139 56.329 0.376 0.000 1.632 92 c CB 0.295 43.081 42.510 0.460 0.000 2.241 92 c HN 0.949 nan 8.230 nan 0.000 0.499 93 G N 2.020 110.505 108.800 -0.526 0.000 2.606 93 G HA2 0.673 4.622 3.960 -0.018 0.000 0.300 93 G HA3 0.673 4.622 3.960 -0.018 0.000 0.300 93 G C -1.830 172.715 174.900 -0.592 0.000 1.360 93 G CA -0.940 43.854 45.100 -0.511 0.000 0.783 93 G HN 0.898 nan 8.290 nan 0.000 0.484 94 L N 0.088 121.226 121.223 -0.141 0.000 2.333 94 L HA 0.761 5.090 4.340 -0.018 0.000 0.269 94 L C 1.100 178.048 176.870 0.130 0.000 1.010 94 L CA -0.087 54.701 54.840 -0.087 0.000 0.818 94 L CB 1.457 43.429 42.059 -0.145 0.000 1.306 94 L HN 1.460 nan 8.230 nan 0.000 0.430 95 G N 1.512 110.359 108.800 0.079 0.000 2.569 95 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.259 95 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.259 95 G C -0.094 174.883 174.900 0.128 0.000 1.263 95 G CA -0.158 44.995 45.100 0.089 0.000 0.928 95 G HN 0.858 nan 8.290 nan 0.000 0.572 96 I N -0.557 120.044 120.570 0.052 0.000 2.826 96 I HA 0.038 4.197 4.170 -0.018 0.000 0.295 96 I C 1.491 177.565 176.117 -0.071 0.000 1.213 96 I CA 0.542 61.834 61.300 -0.013 0.000 1.436 96 I CB 0.090 38.078 38.000 -0.020 0.000 1.348 96 I HN 0.594 nan 8.210 nan 0.000 0.570 97 N N 3.920 122.478 118.700 -0.237 0.000 2.187 97 N HA -0.234 4.495 4.740 -0.018 0.000 0.194 97 N C 1.239 176.553 175.510 -0.327 0.000 1.002 97 N CA 2.005 54.735 53.050 -0.533 0.000 0.882 97 N CB 0.020 38.254 38.487 -0.423 0.000 1.003 97 N HN 0.886 nan 8.380 nan 0.000 0.443 98 S N -3.235 112.380 115.700 -0.142 0.000 2.651 98 S HA 0.373 4.832 4.470 -0.018 0.000 0.246 98 S C 1.376 175.975 174.600 -0.001 0.000 1.039 98 S CA -0.100 58.063 58.200 -0.062 0.000 1.013 98 S CB 0.419 63.580 63.200 -0.064 0.000 0.861 98 S HN 0.442 nan 8.310 nan 0.000 0.485 99 R N 1.401 121.921 120.500 0.034 0.000 2.316 99 R HA 0.500 4.829 4.340 -0.018 0.000 0.202 99 R C 1.932 178.279 176.300 0.078 0.000 1.029 99 R CA 1.118 57.251 56.100 0.056 0.000 1.018 99 R CB -1.871 28.474 30.300 0.076 0.000 0.888 99 R HN 1.481 nan 8.270 nan 0.000 0.471 100 G N -0.382 108.477 108.800 0.098 0.000 2.212 100 G HA2 -0.260 3.689 3.960 -0.018 0.000 0.266 100 G HA3 -0.260 3.689 3.960 -0.018 0.000 0.266 100 G C 0.701 175.688 174.900 0.145 0.000 0.978 100 G CA 0.382 45.546 45.100 0.107 0.000 0.632 100 G HN 0.562 nan 8.290 nan 0.000 0.537 101 L N 2.448 123.770 121.223 0.165 0.000 2.803 101 L HA 0.382 4.711 4.340 -0.018 0.000 0.241 101 L C 1.409 178.405 176.870 0.210 0.000 1.404 101 L CA 0.330 55.272 54.840 0.169 0.000 1.211 101 L CB -0.757 41.382 42.059 0.134 0.000 1.585 101 L HN 0.480 nan 8.230 nan 0.000 0.430 102 S N -0.661 115.182 115.700 0.239 0.000 2.721 102 S HA 0.746 5.205 4.470 -0.018 0.000 0.296 102 S C -0.773 174.027 174.600 0.332 0.000 1.093 102 S CA -0.644 57.720 58.200 0.273 0.000 0.959 102 S CB 2.151 65.547 63.200 0.328 0.000 1.301 102 S HN 0.139 nan 8.310 nan 0.000 0.550 103 F N 0.441 120.484 119.950 0.155 0.000 2.639 103 F HA 0.373 4.888 4.527 -0.020 0.000 0.320 103 F C -1.900 173.984 175.800 0.140 0.000 1.128 103 F CA -0.635 57.452 58.000 0.146 0.000 1.037 103 F CB 1.409 40.499 39.000 0.149 0.000 1.288 103 F HN 0.555 nan 8.300 nan 0.000 0.463 104 D N 4.801 125.010 120.400 -0.318 0.000 2.350 104 D HA 0.467 5.096 4.640 -0.018 0.000 0.249 104 D C -0.731 175.612 176.300 0.071 0.000 1.119 104 D CA 0.279 54.216 54.000 -0.105 0.000 0.886 104 D CB 2.129 42.825 40.800 -0.172 0.000 1.195 104 D HN 0.244 nan 8.370 nan 0.000 0.437 105 V N 1.725 121.785 119.914 0.242 0.000 2.531 105 V HA 0.262 4.371 4.120 -0.018 0.000 0.301 105 V C -0.000 176.269 176.094 0.292 0.000 1.034 105 V CA -0.750 61.757 62.300 0.344 0.000 0.865 105 V CB 2.022 34.146 31.823 0.501 0.000 0.995 105 V HN 0.405 nan 8.190 nan 0.000 0.424 106 S N 4.935 120.776 115.700 0.235 0.000 2.429 106 S HA 0.637 5.096 4.470 -0.018 0.000 0.302 106 S C -0.582 174.157 174.600 0.231 0.000 1.115 106 S CA -0.325 58.001 58.200 0.211 0.000 1.095 106 S CB 1.072 64.351 63.200 0.132 0.000 0.987 106 S HN 0.566 nan 8.310 nan 0.000 0.474 107 L N 4.124 125.525 121.223 0.297 0.000 2.287 107 L HA 0.657 4.986 4.340 -0.018 0.000 0.287 107 L C -0.487 176.502 176.870 0.199 0.000 1.022 107 L CA -0.364 54.625 54.840 0.248 0.000 0.814 107 L CB 1.299 43.535 42.059 0.295 0.000 1.217 107 L HN 0.560 nan 8.230 nan 0.000 0.420 108 E N 4.091 124.372 120.200 0.134 0.000 2.145 108 E HA 0.454 4.793 4.350 -0.018 0.000 0.262 108 E C -1.767 174.883 176.600 0.085 0.000 0.883 108 E CA -0.499 55.963 56.400 0.104 0.000 0.748 108 E CB 1.395 31.143 29.700 0.080 0.000 1.140 108 E HN 0.392 nan 8.360 nan 0.000 0.417 109 V N 6.579 126.546 119.914 0.088 0.000 2.294 109 V HA 0.266 4.375 4.120 -0.018 0.000 0.272 109 V C 0.319 176.449 176.094 0.059 0.000 1.027 109 V CA -0.672 61.670 62.300 0.070 0.000 0.823 109 V CB 0.477 32.349 31.823 0.081 0.000 1.030 109 V HN 0.741 nan 8.190 nan 0.000 0.457 110 L N 3.408 124.658 121.223 0.045 0.000 2.461 110 L HA 0.248 4.577 4.340 -0.018 0.000 0.272 110 L C 0.966 177.864 176.870 0.046 0.000 1.197 110 L CA 0.181 55.045 54.840 0.040 0.000 0.836 110 L CB 0.525 42.600 42.059 0.027 0.000 1.105 110 L HN 0.626 nan 8.230 nan 0.000 0.477 111 E N 1.722 121.954 120.200 0.053 0.000 2.383 111 E HA -0.026 4.313 4.350 -0.018 0.000 0.264 111 E C 0.040 176.699 176.600 0.098 0.000 1.050 111 E CA -0.484 55.962 56.400 0.076 0.000 0.896 111 E CB 0.626 30.368 29.700 0.069 0.000 0.982 111 E HN 0.400 nan 8.360 nan 0.000 0.424 112 H N 0.000 119.079 119.070 0.015 0.000 2.539 112 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 112 H CA 0.000 56.055 56.048 0.012 0.000 1.023 112 H CB 0.000 29.768 29.762 0.011 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496