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 1is3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMYLTVGG VVNSNATRFS INVGESTDSI AMHMDHRFSY DATA SEQUENCE GADQNVLVLN SLVHNVGWQQ EERSKKFPFT KGDHFQTTIT FDTHTFYIQL DATA SEQUENCE SNGETVEFPN RNKDAAFNLI YLAGDARLTF VRLE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.009 0.000 2.045 2 D CA 0.000 54.000 54.000 0.000 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 R N 0.861 121.366 120.500 0.008 0.000 2.543 3 R HA 0.717 5.060 4.340 0.005 0.000 0.268 3 R C -0.320 176.007 176.300 0.045 0.000 1.067 3 R CA -0.658 55.468 56.100 0.044 0.000 1.142 3 R CB 0.773 31.108 30.300 0.058 0.000 1.110 3 R HN 0.404 nan 8.270 nan 0.000 0.549 4 A N 1.586 124.453 122.820 0.080 0.000 2.289 4 A HA 0.308 4.631 4.320 0.005 0.000 0.298 4 A C -0.421 177.227 177.584 0.107 0.000 1.208 4 A CA -0.616 51.461 52.037 0.066 0.000 0.845 4 A CB 0.250 19.280 19.000 0.050 0.000 1.125 4 A HN 0.872 nan 8.150 nan 0.000 0.517 5 E N 0.959 121.207 120.200 0.080 0.000 2.390 5 E HA 0.635 4.988 4.350 0.005 0.000 0.277 5 E C -1.838 174.808 176.600 0.076 0.000 0.939 5 E CA -0.918 55.545 56.400 0.106 0.000 0.769 5 E CB 1.906 31.651 29.700 0.075 0.000 1.251 5 E HN 0.238 nan 8.360 nan 0.000 0.450 6 V N 1.632 121.601 119.914 0.091 0.000 2.407 6 V HA 0.528 4.651 4.120 0.005 0.000 0.291 6 V C -0.329 175.822 176.094 0.095 0.000 1.018 6 V CA -0.662 61.683 62.300 0.076 0.000 0.842 6 V CB 1.341 33.201 31.823 0.063 0.000 0.996 6 V HN 0.665 nan 8.190 nan 0.000 0.426 7 R N 3.759 124.307 120.500 0.079 0.000 2.561 7 R HA 0.464 4.807 4.340 0.005 0.000 0.297 7 R C 0.224 176.570 176.300 0.076 0.000 0.969 7 R CA -0.342 55.807 56.100 0.081 0.000 0.879 7 R CB 0.981 31.313 30.300 0.054 0.000 1.178 7 R HN 0.870 nan 8.270 nan 0.000 0.445 8 N N 2.376 121.129 118.700 0.089 0.000 2.741 8 N HA -0.193 4.550 4.740 0.005 0.000 0.250 8 N C -1.085 174.476 175.510 0.085 0.000 1.115 8 N CA 0.713 53.812 53.050 0.080 0.000 0.724 8 N CB -0.829 37.692 38.487 0.055 0.000 1.090 8 N HN 0.493 nan 8.380 nan 0.000 0.558 9 I N 0.609 121.243 120.570 0.106 0.000 2.428 9 I HA 0.293 4.466 4.170 0.005 0.000 0.279 9 I C -2.272 173.942 176.117 0.161 0.000 1.040 9 I CA -1.834 59.533 61.300 0.111 0.000 1.171 9 I CB 1.106 39.164 38.000 0.096 0.000 1.312 9 I HN -0.251 nan 8.210 nan 0.000 0.470 10 P HA -0.087 nan 4.420 nan 0.000 0.261 10 P C -0.595 176.901 177.300 0.326 0.000 1.183 10 P CA 0.058 63.282 63.100 0.206 0.000 0.761 10 P CB 0.142 31.922 31.700 0.134 0.000 0.785 11 F N 5.330 125.424 119.950 0.240 0.000 2.368 11 F HA 0.333 4.863 4.527 0.004 0.000 0.362 11 F C 0.178 176.236 175.800 0.430 0.000 1.137 11 F CA -1.257 56.950 58.000 0.344 0.000 1.161 11 F CB -0.068 39.200 39.000 0.446 0.000 1.265 11 F HN 0.127 nan 8.300 nan 0.000 0.530 12 K N 4.469 125.086 120.400 0.362 0.000 2.139 12 K HA 0.435 4.758 4.320 0.005 0.000 0.243 12 K C -0.937 175.494 176.600 -0.282 0.000 0.983 12 K CA -1.374 54.971 56.287 0.096 0.000 0.890 12 K CB 1.502 34.037 32.500 0.059 0.000 1.090 12 K HN 0.395 nan 8.250 nan 0.000 0.445 13 L N 2.016 122.968 121.223 -0.453 0.000 2.737 13 L HA -0.086 4.257 4.340 0.005 0.000 0.279 13 L C 1.260 177.863 176.870 -0.444 0.000 1.200 13 L CA 2.115 56.522 54.840 -0.723 0.000 0.952 13 L CB -0.622 41.226 42.059 -0.351 0.000 1.240 13 L HN 1.003 nan 8.230 nan 0.000 0.486 14 G N 2.699 111.192 108.800 -0.512 0.000 2.213 14 G HA2 -0.273 3.690 3.960 0.005 0.000 0.236 14 G HA3 -0.273 3.690 3.960 0.005 0.000 0.236 14 G C 0.468 175.330 174.900 -0.062 0.000 0.991 14 G CA 0.179 45.144 45.100 -0.224 0.000 0.629 14 G HN 0.478 nan 8.290 nan 0.000 0.517 15 M N -0.185 119.401 119.600 -0.023 0.000 2.227 15 M HA 0.643 5.126 4.480 0.005 0.000 0.316 15 M C -0.169 176.307 176.300 0.292 0.000 1.144 15 M CA -0.400 55.054 55.300 0.257 0.000 1.121 15 M CB 0.737 33.576 32.600 0.399 0.000 1.440 15 M HN 0.090 nan 8.290 nan 0.000 0.473 16 Y N 0.991 121.455 120.300 0.272 0.000 2.409 16 Y HA 0.567 5.120 4.550 0.004 0.000 0.343 16 Y C -0.816 175.133 175.900 0.083 0.000 0.973 16 Y CA -1.073 57.174 58.100 0.245 0.000 1.064 16 Y CB 1.465 40.017 38.460 0.153 0.000 1.207 16 Y HN 0.407 nan 8.280 nan 0.000 0.452 17 L N 3.073 124.347 121.223 0.085 0.000 2.305 17 L HA 0.702 5.045 4.340 0.005 0.000 0.284 17 L C -0.705 176.196 176.870 0.051 0.000 1.013 17 L CA -0.022 54.728 54.840 -0.149 0.000 0.819 17 L CB 1.295 43.013 42.059 -0.567 0.000 1.227 17 L HN 0.617 nan 8.230 nan 0.000 0.417 18 T N 5.243 119.839 114.554 0.070 0.000 2.812 18 T HA 0.666 5.019 4.350 0.005 0.000 0.282 18 T C -0.693 173.970 174.700 -0.061 0.000 0.990 18 T CA -0.440 61.718 62.100 0.097 0.000 0.960 18 T CB 1.372 70.370 68.868 0.217 0.000 0.948 18 T HN 0.540 nan 8.240 nan 0.000 0.438 19 V N 0.753 120.565 119.914 -0.171 0.000 2.769 19 V HA 1.065 5.188 4.120 0.005 0.000 0.312 19 V C 0.131 175.787 176.094 -0.729 0.000 1.061 19 V CA -0.842 61.197 62.300 -0.435 0.000 0.931 19 V CB 1.714 33.435 31.823 -0.169 0.000 1.010 19 V HN 0.955 nan 8.190 nan 0.000 0.433 20 G N 0.586 108.573 108.800 -1.355 0.000 2.519 20 G HA2 0.912 4.875 3.960 0.005 0.000 0.307 20 G HA3 0.912 4.875 3.960 0.005 0.000 0.307 20 G C -0.381 173.976 174.900 -0.905 0.000 1.266 20 G CA -0.293 44.121 45.100 -1.143 0.000 0.970 20 G HN 1.521 nan 8.290 nan 0.000 0.481 21 G N -1.624 106.476 108.800 -1.166 0.000 2.490 21 G HA2 0.617 4.580 3.960 0.005 0.000 0.308 21 G HA3 0.617 4.580 3.960 0.005 0.000 0.308 21 G C -1.971 172.431 174.900 -0.830 0.000 1.286 21 G CA -0.280 44.257 45.100 -0.939 0.000 0.825 21 G HN 1.220 nan 8.290 nan 0.000 0.479 22 V N 0.085 119.726 119.914 -0.455 0.000 2.686 22 V HA 0.535 4.658 4.120 0.005 0.000 0.306 22 V C -0.038 175.949 176.094 -0.178 0.000 1.065 22 V CA -0.747 61.341 62.300 -0.353 0.000 0.894 22 V CB 1.579 33.124 31.823 -0.464 0.000 1.004 22 V HN 0.683 nan 8.190 nan 0.000 0.424 23 V N 3.989 123.835 119.914 -0.112 0.000 2.583 23 V HA 0.202 4.325 4.120 0.005 0.000 0.287 23 V C 0.683 176.649 176.094 -0.213 0.000 1.051 23 V CA -0.394 61.769 62.300 -0.229 0.000 1.010 23 V CB 0.735 32.482 31.823 -0.127 0.000 0.988 23 V HN 0.938 nan 8.190 nan 0.000 0.478 24 N N 2.660 121.231 118.700 -0.214 0.000 2.416 24 N HA 0.019 4.762 4.740 0.005 0.000 0.246 24 N C 1.132 176.537 175.510 -0.176 0.000 1.260 24 N CA -0.119 52.834 53.050 -0.162 0.000 0.897 24 N CB 0.426 38.840 38.487 -0.121 0.000 1.110 24 N HN 0.680 nan 8.380 nan 0.000 0.439 25 S N 0.897 116.523 115.700 -0.125 0.000 2.420 25 S HA -0.118 4.355 4.470 0.005 0.000 0.237 25 S C 0.541 175.073 174.600 -0.114 0.000 1.023 25 S CA 1.142 59.276 58.200 -0.109 0.000 0.991 25 S CB -0.111 63.049 63.200 -0.066 0.000 0.792 25 S HN 0.575 nan 8.310 nan 0.000 0.488 26 N N 0.232 118.867 118.700 -0.108 0.000 2.536 26 N HA 0.345 5.088 4.740 0.005 0.000 0.286 26 N C -0.670 174.792 175.510 -0.080 0.000 1.577 26 N CA -0.058 52.947 53.050 -0.074 0.000 0.883 26 N CB 0.842 39.308 38.487 -0.036 0.000 1.390 26 N HN 0.241 nan 8.380 nan 0.000 0.491 27 A N -0.214 122.503 122.820 -0.171 0.000 2.498 27 A HA 0.201 4.524 4.320 0.005 0.000 0.239 27 A C 1.425 179.017 177.584 0.012 0.000 1.068 27 A CA 0.524 52.486 52.037 -0.125 0.000 0.766 27 A CB 0.457 19.286 19.000 -0.285 0.000 1.003 27 A HN 0.176 nan 8.150 nan 0.000 0.497 28 T N 1.221 115.848 114.554 0.123 0.000 2.866 28 T HA 0.168 4.521 4.350 0.005 0.000 0.250 28 T C 0.717 175.601 174.700 0.307 0.000 1.033 28 T CA 1.338 63.557 62.100 0.198 0.000 1.145 28 T CB -0.137 68.811 68.868 0.133 0.000 0.866 28 T HN 0.909 nan 8.240 nan 0.000 0.434 29 R N -0.205 120.447 120.500 0.253 0.000 2.709 29 R HA 0.499 4.842 4.340 0.005 0.000 0.270 29 R C -1.857 174.556 176.300 0.189 0.000 1.038 29 R CA -0.961 55.248 56.100 0.182 0.000 0.872 29 R CB 0.688 30.924 30.300 -0.106 0.000 1.259 29 R HN 0.278 nan 8.270 nan 0.000 0.473 30 F N -0.733 119.200 119.950 -0.028 0.000 2.645 30 F HA 0.803 5.332 4.527 0.005 0.000 0.310 30 F C -1.267 174.450 175.800 -0.138 0.000 1.102 30 F CA -0.777 57.160 58.000 -0.104 0.000 0.952 30 F CB 2.110 41.013 39.000 -0.161 0.000 1.326 30 F HN 0.822 nan 8.300 nan 0.000 0.456 31 S N 1.528 117.170 115.700 -0.097 0.000 2.599 31 S HA 0.848 5.321 4.470 0.005 0.000 0.287 31 S C -1.224 173.300 174.600 -0.126 0.000 1.105 31 S CA -0.794 57.242 58.200 -0.274 0.000 0.899 31 S CB 1.896 64.884 63.200 -0.353 0.000 1.100 31 S HN 0.760 nan 8.310 nan 0.000 0.482 32 I N 2.112 122.563 120.570 -0.198 0.000 2.404 32 I HA 0.449 4.622 4.170 0.005 0.000 0.293 32 I C -0.585 175.355 176.117 -0.294 0.000 0.992 32 I CA -0.669 60.541 61.300 -0.150 0.000 1.149 32 I CB 1.516 39.495 38.000 -0.035 0.000 1.315 32 I HN 0.613 nan 8.210 nan 0.000 0.446 33 N N 5.525 124.002 118.700 -0.371 0.000 2.295 33 N HA 0.498 5.241 4.740 0.005 0.000 0.293 33 N C -1.369 173.965 175.510 -0.294 0.000 1.040 33 N CA -0.427 52.366 53.050 -0.428 0.000 0.840 33 N CB 3.097 41.074 38.487 -0.850 0.000 1.468 33 N HN 0.138 nan 8.380 nan 0.000 0.478 34 V N 0.910 120.658 119.914 -0.277 0.000 2.444 34 V HA 0.873 4.997 4.120 0.005 0.000 0.294 34 V C 0.513 176.423 176.094 -0.306 0.000 1.022 34 V CA -0.285 61.870 62.300 -0.243 0.000 0.850 34 V CB 1.230 32.841 31.823 -0.353 0.000 0.992 34 V HN 0.958 nan 8.190 nan 0.000 0.426 35 G N 3.728 112.497 108.800 -0.052 0.000 2.512 35 G HA2 0.328 4.291 3.960 0.005 0.000 0.186 35 G HA3 0.328 4.291 3.960 0.005 0.000 0.186 35 G C -0.163 174.896 174.900 0.265 0.000 1.189 35 G CA 0.076 45.237 45.100 0.101 0.000 0.994 35 G HN 0.482 nan 8.290 nan 0.000 0.506 36 E N -0.833 119.481 120.200 0.189 0.000 2.391 36 E HA 0.336 4.689 4.350 0.005 0.000 0.206 36 E C 0.658 177.313 176.600 0.093 0.000 0.851 36 E CA 0.700 57.185 56.400 0.142 0.000 1.059 36 E CB 1.146 30.899 29.700 0.088 0.000 1.065 36 E HN 0.579 nan 8.360 nan 0.000 0.512 37 S N -0.874 114.879 115.700 0.088 0.000 2.661 37 S HA 0.099 4.572 4.470 0.005 0.000 0.268 37 S C 0.694 175.350 174.600 0.093 0.000 1.162 37 S CA -0.183 58.045 58.200 0.046 0.000 0.817 37 S CB 0.837 64.025 63.200 -0.021 0.000 1.141 37 S HN 0.024 nan 8.310 nan 0.000 0.477 38 T N -2.538 112.027 114.554 0.017 0.000 3.163 38 T HA 0.120 4.473 4.350 0.005 0.000 0.260 38 T C 0.446 175.188 174.700 0.071 0.000 1.156 38 T CA 1.618 63.757 62.100 0.064 0.000 1.072 38 T CB -0.598 68.208 68.868 -0.102 0.000 0.937 38 T HN 0.604 nan 8.240 nan 0.000 0.528 39 D N 0.313 120.738 120.400 0.042 0.000 2.513 39 D HA 0.238 4.881 4.640 0.005 0.000 0.222 39 D C -0.359 175.951 176.300 0.016 0.000 1.210 39 D CA -0.290 53.726 54.000 0.026 0.000 0.825 39 D CB 0.450 41.346 40.800 0.159 0.000 1.037 39 D HN 0.295 nan 8.370 nan 0.000 0.506 40 S N 0.455 116.159 115.700 0.007 0.000 2.461 40 S HA 0.473 4.946 4.470 0.005 0.000 0.216 40 S C -1.288 173.318 174.600 0.010 0.000 1.201 40 S CA -0.603 57.601 58.200 0.008 0.000 1.171 40 S CB -0.253 62.964 63.200 0.029 0.000 1.169 40 S HN 0.127 nan 8.310 nan 0.000 0.456 41 I N 3.908 124.445 120.570 -0.056 0.000 2.439 41 I HA 0.444 4.617 4.170 0.005 0.000 0.285 41 I C 0.959 177.042 176.117 -0.057 0.000 1.021 41 I CA -0.742 60.526 61.300 -0.054 0.000 1.091 41 I CB 1.900 39.859 38.000 -0.067 0.000 1.242 41 I HN 0.644 nan 8.210 nan 0.000 0.439 42 A N 6.822 129.587 122.820 -0.092 0.000 1.970 42 A HA 0.190 4.513 4.320 0.005 0.000 0.216 42 A C 0.918 178.398 177.584 -0.174 0.000 1.170 42 A CA 1.067 53.074 52.037 -0.050 0.000 0.645 42 A CB 0.280 19.271 19.000 -0.014 0.000 0.816 42 A HN 0.593 nan 8.150 nan 0.000 0.447 43 M N 0.537 119.860 119.600 -0.462 0.000 2.122 43 M HA 0.283 4.766 4.480 0.005 0.000 0.269 43 M C -1.772 174.272 176.300 -0.426 0.000 0.954 43 M CA -0.511 54.407 55.300 -0.636 0.000 0.998 43 M CB 1.218 32.993 32.600 -1.375 0.000 1.755 43 M HN 0.447 nan 8.290 nan 0.000 0.459 44 H N 5.213 124.041 119.070 -0.403 0.000 2.519 44 H HA 0.606 5.165 4.556 0.005 0.000 0.316 44 H C -1.362 173.690 175.328 -0.460 0.000 1.065 44 H CA -0.117 55.749 56.048 -0.303 0.000 1.264 44 H CB 1.065 30.832 29.762 0.009 0.000 1.413 44 H HN 0.761 nan 8.280 nan 0.000 0.465 45 M N 5.454 124.602 119.600 -0.754 0.000 2.046 45 M HA 0.249 4.732 4.480 0.005 0.000 0.309 45 M C -1.614 174.122 176.300 -0.941 0.000 0.935 45 M CA -0.792 54.040 55.300 -0.779 0.000 0.915 45 M CB 0.597 32.848 32.600 -0.581 0.000 1.474 45 M HN 0.653 nan 8.290 nan 0.000 0.415 46 D N 2.805 122.612 120.400 -0.987 0.000 2.177 46 D HA 0.310 4.953 4.640 0.005 0.000 0.247 46 D C -1.322 174.519 176.300 -0.766 0.000 1.063 46 D CA 0.106 53.608 54.000 -0.829 0.000 0.867 46 D CB 0.839 41.218 40.800 -0.701 0.000 1.168 46 D HN 0.592 nan 8.370 nan 0.000 0.445 47 H N 2.362 120.924 119.070 -0.847 0.000 2.638 47 H HA 0.434 4.993 4.556 0.005 0.000 0.303 47 H C -0.275 174.741 175.328 -0.521 0.000 1.034 47 H CA -0.485 55.081 56.048 -0.803 0.000 1.225 47 H CB 0.644 29.462 29.762 -1.574 0.000 1.394 47 H HN 0.024 nan 8.280 nan 0.000 0.477 48 R N 3.199 123.498 120.500 -0.334 0.000 2.246 48 R HA 0.213 4.556 4.340 0.005 0.000 0.332 48 R C -0.123 175.919 176.300 -0.431 0.000 0.974 48 R CA -0.297 55.635 56.100 -0.280 0.000 0.837 48 R CB 0.574 30.745 30.300 -0.215 0.000 1.145 48 R HN 0.533 nan 8.270 nan 0.000 0.467 49 F N 0.008 119.981 119.950 0.040 0.000 2.147 49 F HA 0.050 4.580 4.527 0.006 0.000 0.291 49 F C 1.245 177.042 175.800 -0.005 0.000 1.093 49 F CA 0.647 58.681 58.000 0.058 0.000 1.263 49 F CB 0.419 39.512 39.000 0.155 0.000 1.036 49 F HN 0.281 nan 8.300 nan 0.000 0.481 50 S N -1.131 114.704 115.700 0.225 0.000 2.680 50 S HA 0.376 4.849 4.470 0.005 0.000 0.262 50 S C -2.042 172.667 174.600 0.182 0.000 1.138 50 S CA -0.327 57.953 58.200 0.132 0.000 1.072 50 S CB 0.194 63.465 63.200 0.119 0.000 1.097 50 S HN 0.148 nan 8.310 nan 0.000 0.468 51 Y N 4.553 124.834 120.300 -0.033 0.000 2.301 51 Y HA 0.519 5.072 4.550 0.005 0.000 0.325 51 Y C 0.455 176.321 175.900 -0.058 0.000 1.103 51 Y CA 0.412 58.488 58.100 -0.040 0.000 1.182 51 Y CB 0.753 39.176 38.460 -0.062 0.000 1.139 51 Y HN 1.051 nan 8.280 nan 0.000 0.443 52 G N 3.522 112.079 108.800 -0.405 0.000 2.622 52 G HA2 -0.321 3.642 3.960 0.005 0.000 0.307 52 G HA3 -0.321 3.642 3.960 0.005 0.000 0.307 52 G C 0.941 175.728 174.900 -0.189 0.000 1.226 52 G CA 0.618 45.498 45.100 -0.367 0.000 0.997 52 G HN 1.598 nan 8.290 nan 0.000 0.551 53 A N -0.148 122.573 122.820 -0.166 0.000 2.251 53 A HA 0.389 4.712 4.320 0.005 0.000 0.209 53 A C 0.719 178.247 177.584 -0.094 0.000 1.187 53 A CA 1.270 53.242 52.037 -0.107 0.000 0.823 53 A CB -0.019 18.924 19.000 -0.094 0.000 0.846 53 A HN 0.519 nan 8.150 nan 0.000 0.486 54 D N 1.156 121.501 120.400 -0.092 0.000 2.295 54 D HA 0.399 5.042 4.640 0.005 0.000 0.248 54 D C -0.350 175.888 176.300 -0.104 0.000 1.154 54 D CA 0.531 54.477 54.000 -0.090 0.000 0.857 54 D CB 0.853 41.623 40.800 -0.049 0.000 1.117 54 D HN 0.369 nan 8.370 nan 0.000 0.468 55 Q N 1.864 121.566 119.800 -0.163 0.000 2.274 55 Q HA 0.246 4.589 4.340 0.005 0.000 0.268 55 Q C -0.721 175.061 176.000 -0.363 0.000 1.015 55 Q CA -0.802 54.888 55.803 -0.189 0.000 0.775 55 Q CB 1.639 30.319 28.738 -0.096 0.000 1.256 55 Q HN 0.279 nan 8.270 nan 0.000 0.442 56 N N 0.359 118.655 118.700 -0.674 0.000 2.708 56 N HA -0.155 4.588 4.740 0.005 0.000 0.255 56 N C -1.347 173.380 175.510 -1.305 0.000 1.046 56 N CA 0.634 52.835 53.050 -1.415 0.000 0.715 56 N CB -0.876 37.255 38.487 -0.593 0.000 0.895 56 N HN 0.382 nan 8.380 nan 0.000 0.545 57 V N 0.146 119.364 119.914 -1.160 0.000 2.925 57 V HA 0.598 4.721 4.120 0.005 0.000 0.311 57 V C -0.599 175.280 176.094 -0.359 0.000 1.104 57 V CA -0.920 61.058 62.300 -0.537 0.000 0.954 57 V CB 2.553 34.185 31.823 -0.319 0.000 1.022 57 V HN 0.218 nan 8.190 nan 0.000 0.427 58 L N 5.511 126.643 121.223 -0.152 0.000 2.307 58 L HA 0.673 5.016 4.340 0.005 0.000 0.282 58 L C -0.816 175.895 176.870 -0.266 0.000 1.051 58 L CA -0.704 53.996 54.840 -0.234 0.000 0.804 58 L CB 1.814 43.751 42.059 -0.202 0.000 1.197 58 L HN 0.433 nan 8.230 nan 0.000 0.431 59 V N 4.771 124.474 119.914 -0.353 0.000 2.531 59 V HA 0.448 4.571 4.120 0.005 0.000 0.301 59 V C -0.343 175.517 176.094 -0.390 0.000 1.034 59 V CA -0.491 61.631 62.300 -0.298 0.000 0.865 59 V CB 2.056 33.723 31.823 -0.260 0.000 0.995 59 V HN 0.446 nan 8.190 nan 0.000 0.424 60 L N 4.999 126.012 121.223 -0.351 0.000 2.346 60 L HA 0.745 5.088 4.340 0.005 0.000 0.276 60 L C -0.073 176.542 176.870 -0.425 0.000 1.006 60 L CA 0.119 54.614 54.840 -0.575 0.000 0.817 60 L CB 1.795 43.377 42.059 -0.794 0.000 1.272 60 L HN 0.650 nan 8.230 nan 0.000 0.421 61 N N -0.424 118.032 118.700 -0.407 0.000 3.116 61 N HA 0.553 5.296 4.740 0.005 0.000 0.244 61 N C -1.669 174.003 175.510 0.271 0.000 1.485 61 N CA -0.423 52.690 53.050 0.106 0.000 0.884 61 N CB 2.042 40.645 38.487 0.194 0.000 1.415 61 N HN 0.568 nan 8.380 nan 0.000 0.524 62 S N 0.053 116.005 115.700 0.420 0.000 2.566 62 S HA 0.787 5.260 4.470 0.005 0.000 0.298 62 S C -1.208 173.439 174.600 0.080 0.000 1.083 62 S CA -0.710 57.639 58.200 0.248 0.000 0.978 62 S CB 1.965 65.307 63.200 0.237 0.000 1.073 62 S HN 0.479 nan 8.310 nan 0.000 0.491 63 L N 2.303 123.375 121.223 -0.252 0.000 2.356 63 L HA 0.716 5.059 4.340 0.005 0.000 0.277 63 L C -1.319 175.363 176.870 -0.314 0.000 0.996 63 L CA -0.568 53.878 54.840 -0.656 0.000 0.822 63 L CB 1.728 43.048 42.059 -1.231 0.000 1.256 63 L HN 0.676 nan 8.230 nan 0.000 0.413 64 V N 4.290 124.055 119.914 -0.248 0.000 2.427 64 V HA 0.280 4.403 4.120 0.005 0.000 0.286 64 V C -0.277 175.748 176.094 -0.114 0.000 1.034 64 V CA -0.754 61.479 62.300 -0.112 0.000 0.893 64 V CB 1.191 32.973 31.823 -0.067 0.000 0.982 64 V HN 0.842 nan 8.190 nan 0.000 0.452 65 H N 5.225 124.228 119.070 -0.111 0.000 3.034 65 H HA 0.024 4.583 4.556 0.005 0.000 0.324 65 H C 1.184 176.464 175.328 -0.079 0.000 1.015 65 H CA 1.678 57.669 56.048 -0.095 0.000 1.429 65 H CB -0.153 29.575 29.762 -0.057 0.000 1.429 65 H HN 0.840 nan 8.280 nan 0.000 0.585 66 N N 2.420 120.706 118.700 -0.690 0.000 2.713 66 N HA -0.260 4.483 4.740 0.005 0.000 0.251 66 N C -0.359 175.007 175.510 -0.241 0.000 1.117 66 N CA 0.643 53.409 53.050 -0.474 0.000 0.770 66 N CB -0.434 37.748 38.487 -0.508 0.000 1.137 66 N HN 0.364 nan 8.380 nan 0.000 0.566 67 V N -1.634 118.163 119.914 -0.196 0.000 3.102 67 V HA 0.504 4.627 4.120 0.005 0.000 0.225 67 V C 1.033 177.052 176.094 -0.125 0.000 1.301 67 V CA 1.041 63.267 62.300 -0.125 0.000 1.308 67 V CB 0.902 32.671 31.823 -0.090 0.000 1.129 67 V HN 0.626 nan 8.190 nan 0.000 0.502 68 G N -1.135 107.549 108.800 -0.194 0.000 2.316 68 G HA2 -0.070 3.893 3.960 0.005 0.000 0.349 68 G HA3 -0.070 3.893 3.960 0.005 0.000 0.349 68 G C -1.629 173.108 174.900 -0.272 0.000 1.274 68 G CA -0.581 44.375 45.100 -0.241 0.000 1.018 68 G HN 0.176 nan 8.290 nan 0.000 0.486 69 W N 1.442 122.723 121.300 -0.031 0.000 2.218 69 W HA 0.567 5.230 4.660 0.005 0.000 0.326 69 W C 1.069 177.585 176.519 -0.004 0.000 1.276 69 W CA -0.338 56.989 57.345 -0.030 0.000 1.210 69 W CB 0.872 30.303 29.460 -0.047 0.000 1.143 69 W HN 0.583 nan 8.180 nan 0.000 0.563 70 Q N 0.931 120.892 119.800 0.268 0.000 2.846 70 Q HA 0.123 4.466 4.340 0.005 0.000 0.185 70 Q C -0.218 175.887 176.000 0.175 0.000 1.105 70 Q CA -0.564 55.343 55.803 0.173 0.000 0.724 70 Q CB -0.476 28.348 28.738 0.143 0.000 4.033 70 Q HN 0.437 nan 8.270 nan 0.000 0.373 71 Q N 1.704 121.588 119.800 0.140 0.000 2.295 71 Q HA 0.087 4.430 4.340 0.005 0.000 0.259 71 Q C -0.875 175.214 176.000 0.148 0.000 0.976 71 Q CA 0.163 56.034 55.803 0.113 0.000 0.923 71 Q CB 0.521 29.305 28.738 0.077 0.000 1.185 71 Q HN 0.320 nan 8.270 nan 0.000 0.410 72 E N 3.178 123.439 120.200 0.101 0.000 2.392 72 E HA 0.074 4.427 4.350 0.005 0.000 0.264 72 E C -0.729 175.923 176.600 0.087 0.000 1.024 72 E CA 0.253 56.697 56.400 0.073 0.000 0.903 72 E CB 0.781 30.477 29.700 -0.007 0.000 0.963 72 E HN 0.494 nan 8.360 nan 0.000 0.432 73 E N 1.923 122.183 120.200 0.100 0.000 2.238 73 E HA 0.377 4.730 4.350 0.005 0.000 0.267 73 E C -0.616 175.983 176.600 -0.002 0.000 0.887 73 E CA -0.655 55.801 56.400 0.093 0.000 0.769 73 E CB 1.868 31.706 29.700 0.230 0.000 1.187 73 E HN 0.228 nan 8.360 nan 0.000 0.416 74 R N 0.991 121.483 120.500 -0.014 0.000 2.740 74 R HA 0.549 4.892 4.340 0.005 0.000 0.282 74 R C -0.874 175.403 176.300 -0.040 0.000 0.969 74 R CA -0.653 55.413 56.100 -0.056 0.000 0.918 74 R CB 2.294 32.557 30.300 -0.062 0.000 1.175 74 R HN 0.368 nan 8.270 nan 0.000 0.464 75 S N 0.525 116.192 115.700 -0.056 0.000 2.549 75 S HA 0.248 4.721 4.470 0.005 0.000 0.280 75 S C 0.129 174.718 174.600 -0.018 0.000 1.109 75 S CA -0.810 57.378 58.200 -0.020 0.000 0.905 75 S CB 1.174 64.371 63.200 -0.004 0.000 1.081 75 S HN 0.682 nan 8.310 nan 0.000 0.477 76 K N 2.438 122.841 120.400 0.005 0.000 2.367 76 K HA 0.219 4.542 4.320 0.005 0.000 0.194 76 K C -0.320 176.327 176.600 0.078 0.000 1.027 76 K CA 0.090 56.382 56.287 0.009 0.000 1.075 76 K CB -0.317 32.182 32.500 -0.002 0.000 0.845 76 K HN 0.430 nan 8.250 nan 0.000 0.529 77 K N 1.187 121.645 120.400 0.097 0.000 2.402 77 K HA 0.103 4.426 4.320 0.005 0.000 0.285 77 K C -1.104 175.643 176.600 0.246 0.000 1.054 77 K CA 0.060 56.419 56.287 0.119 0.000 1.001 77 K CB 0.084 32.632 32.500 0.079 0.000 0.946 77 K HN 0.055 nan 8.250 nan 0.000 0.473 78 F N 5.743 125.701 119.950 0.014 0.000 2.872 78 F HA 0.194 4.723 4.527 0.004 0.000 0.363 78 F C -2.035 173.736 175.800 -0.048 0.000 1.357 78 F CA -1.680 56.378 58.000 0.097 0.000 1.174 78 F CB 1.405 40.446 39.000 0.068 0.000 1.860 78 F HN 0.385 nan 8.300 nan 0.000 0.615 79 P HA 0.178 nan 4.420 nan 0.000 0.220 79 P C -1.071 175.746 177.300 -0.806 0.000 1.778 79 P CA 0.290 63.080 63.100 -0.516 0.000 0.912 79 P CB -0.520 30.921 31.700 -0.433 0.000 1.861 80 F N -0.523 119.276 119.950 -0.251 0.000 2.532 80 F HA 0.478 5.009 4.527 0.006 0.000 0.321 80 F C 0.720 176.626 175.800 0.177 0.000 1.089 80 F CA -0.504 57.419 58.000 -0.129 0.000 0.926 80 F CB 2.066 40.788 39.000 -0.463 0.000 1.168 80 F HN -0.281 nan 8.300 nan 0.000 0.459 81 T N 2.089 116.872 114.554 0.383 0.000 2.848 81 T HA 0.310 4.663 4.350 0.005 0.000 0.285 81 T C -0.562 174.241 174.700 0.172 0.000 0.995 81 T CA -1.111 61.176 62.100 0.312 0.000 0.970 81 T CB 1.399 70.373 68.868 0.178 0.000 0.976 81 T HN 0.354 nan 8.240 nan 0.000 0.441 82 K N 1.325 121.714 120.400 -0.018 0.000 2.489 82 K HA 0.333 4.656 4.320 0.005 0.000 0.278 82 K C 1.352 177.898 176.600 -0.090 0.000 1.000 82 K CA 0.986 57.132 56.287 -0.235 0.000 1.012 82 K CB 0.210 32.523 32.500 -0.311 0.000 0.903 82 K HN 0.975 nan 8.250 nan 0.000 0.485 83 G N 2.261 110.996 108.800 -0.108 0.000 2.199 83 G HA2 -0.212 3.751 3.960 0.005 0.000 0.254 83 G HA3 -0.212 3.751 3.960 0.005 0.000 0.254 83 G C -0.264 174.607 174.900 -0.047 0.000 0.982 83 G CA 0.162 45.218 45.100 -0.073 0.000 0.632 83 G HN 0.630 nan 8.290 nan 0.000 0.529 84 D N -0.097 120.303 120.400 0.000 0.000 2.326 84 D HA 0.536 5.179 4.640 0.005 0.000 0.248 84 D C 0.464 176.787 176.300 0.038 0.000 1.001 84 D CA -0.557 53.483 54.000 0.066 0.000 0.961 84 D CB 0.470 41.350 40.800 0.133 0.000 1.183 84 D HN 0.315 nan 8.370 nan 0.000 0.502 85 H N 0.060 119.172 119.070 0.069 0.000 2.607 85 H HA 0.350 4.909 4.556 0.005 0.000 0.367 85 H C -0.256 175.170 175.328 0.163 0.000 1.181 85 H CA 0.121 56.188 56.048 0.031 0.000 1.402 85 H CB 0.719 30.471 29.762 -0.016 0.000 1.474 85 H HN 0.334 nan 8.280 nan 0.000 0.596 86 F N -0.772 119.280 119.950 0.170 0.000 2.643 86 F HA 0.474 5.004 4.527 0.005 0.000 0.314 86 F C -1.084 174.812 175.800 0.159 0.000 1.096 86 F CA -1.115 56.996 58.000 0.186 0.000 0.953 86 F CB 1.908 41.096 39.000 0.313 0.000 1.345 86 F HN 0.381 nan 8.300 nan 0.000 0.468 87 Q N 1.102 121.097 119.800 0.324 0.000 2.268 87 Q HA 0.630 4.973 4.340 0.005 0.000 0.266 87 Q C -1.962 174.226 176.000 0.313 0.000 1.006 87 Q CA -0.506 55.420 55.803 0.205 0.000 0.824 87 Q CB 2.609 31.475 28.738 0.213 0.000 1.306 87 Q HN 0.924 nan 8.270 nan 0.000 0.424 88 T N 2.284 117.005 114.554 0.278 0.000 2.886 88 T HA 0.557 4.910 4.350 0.005 0.000 0.292 88 T C -1.044 173.778 174.700 0.204 0.000 1.012 88 T CA -0.492 61.773 62.100 0.275 0.000 0.982 88 T CB 1.873 70.938 68.868 0.328 0.000 1.018 88 T HN 0.488 nan 8.240 nan 0.000 0.451 89 T N 3.059 117.744 114.554 0.219 0.000 2.841 89 T HA 0.699 5.052 4.350 0.005 0.000 0.283 89 T C -0.508 174.354 174.700 0.270 0.000 1.000 89 T CA -0.510 61.734 62.100 0.240 0.000 0.977 89 T CB 0.653 69.683 68.868 0.270 0.000 0.979 89 T HN 0.428 nan 8.240 nan 0.000 0.446 90 I N 1.829 122.577 120.570 0.297 0.000 2.545 90 I HA 0.612 4.785 4.170 0.005 0.000 0.292 90 I C 0.089 176.488 176.117 0.470 0.000 1.040 90 I CA -0.633 60.903 61.300 0.393 0.000 1.068 90 I CB 2.476 40.728 38.000 0.420 0.000 1.251 90 I HN 0.508 nan 8.210 nan 0.000 0.424 91 T N 5.109 119.902 114.554 0.399 0.000 2.812 91 T HA 0.840 5.194 4.350 0.005 0.000 0.294 91 T C -1.648 173.252 174.700 0.332 0.000 1.159 91 T CA -0.418 61.789 62.100 0.179 0.000 1.008 91 T CB 1.598 70.175 68.868 -0.484 0.000 1.289 91 T HN 0.451 nan 8.240 nan 0.000 0.514 92 F N 0.490 120.406 119.950 -0.057 0.000 2.719 92 F HA 0.749 5.279 4.527 0.004 0.000 0.309 92 F C -1.206 174.507 175.800 -0.144 0.000 1.138 92 F CA -1.155 56.751 58.000 -0.157 0.000 0.943 92 F CB 0.605 39.239 39.000 -0.610 0.000 1.304 92 F HN 0.609 nan 8.300 nan 0.000 0.445 93 D N -1.178 119.234 120.400 0.020 0.000 2.712 93 D HA 0.348 4.991 4.640 0.005 0.000 0.252 93 D C 0.813 177.102 176.300 -0.018 0.000 1.123 93 D CA 0.101 54.070 54.000 -0.052 0.000 1.109 93 D CB 0.258 41.082 40.800 0.041 0.000 1.313 93 D HN 0.663 nan 8.370 nan 0.000 0.629 94 T N -3.874 110.604 114.554 -0.126 0.000 3.113 94 T HA -0.025 4.328 4.350 0.005 0.000 0.263 94 T C 0.851 175.273 174.700 -0.463 0.000 1.143 94 T CA 1.149 63.083 62.100 -0.277 0.000 1.090 94 T CB -0.591 68.049 68.868 -0.381 0.000 0.922 94 T HN 0.462 nan 8.240 nan 0.000 0.521 95 H N 0.060 119.104 119.070 -0.043 0.000 2.729 95 H HA 0.340 4.899 4.556 0.005 0.000 0.263 95 H C 0.018 175.271 175.328 -0.124 0.000 0.961 95 H CA 0.312 56.320 56.048 -0.066 0.000 1.217 95 H CB 0.981 30.720 29.762 -0.038 0.000 1.447 95 H HN 0.264 nan 8.280 nan 0.000 0.496 96 T N 0.258 114.753 114.554 -0.098 0.000 2.993 96 T HA 0.283 4.636 4.350 0.005 0.000 0.312 96 T C -1.093 173.395 174.700 -0.354 0.000 1.115 96 T CA -0.728 61.215 62.100 -0.261 0.000 1.027 96 T CB 1.511 70.075 68.868 -0.506 0.000 1.116 96 T HN -0.083 nan 8.240 nan 0.000 0.464 97 F N 2.162 122.028 119.950 -0.140 0.000 2.404 97 F HA 0.478 5.007 4.527 0.004 0.000 0.345 97 F C -0.145 175.570 175.800 -0.141 0.000 1.110 97 F CA -0.547 57.453 58.000 -0.000 0.000 1.130 97 F CB 0.695 39.758 39.000 0.106 0.000 1.129 97 F HN 0.516 nan 8.300 nan 0.000 0.500 98 Y N 4.350 124.846 120.300 0.327 0.000 2.334 98 Y HA 0.553 5.105 4.550 0.004 0.000 0.336 98 Y C -0.248 175.795 175.900 0.239 0.000 0.960 98 Y CA -0.698 57.539 58.100 0.228 0.000 1.164 98 Y CB 0.953 39.504 38.460 0.152 0.000 1.155 98 Y HN 0.339 nan 8.280 nan 0.000 0.478 99 I N 3.260 124.028 120.570 0.329 0.000 2.404 99 I HA 0.348 4.521 4.170 0.005 0.000 0.293 99 I C -0.614 175.637 176.117 0.223 0.000 0.992 99 I CA -0.725 60.724 61.300 0.250 0.000 1.149 99 I CB 1.959 40.053 38.000 0.157 0.000 1.315 99 I HN 0.497 nan 8.210 nan 0.000 0.446 100 Q N 6.023 125.952 119.800 0.215 0.000 2.330 100 Q HA 0.615 4.958 4.340 0.005 0.000 0.269 100 Q C -1.420 174.686 176.000 0.175 0.000 1.022 100 Q CA -0.600 55.312 55.803 0.182 0.000 0.796 100 Q CB 1.616 30.464 28.738 0.183 0.000 1.271 100 Q HN 0.585 nan 8.270 nan 0.000 0.450 101 L N 1.522 122.831 121.223 0.142 0.000 2.469 101 L HA 0.328 4.671 4.340 0.005 0.000 0.253 101 L C 1.344 178.270 176.870 0.093 0.000 1.143 101 L CA -0.487 54.433 54.840 0.134 0.000 0.804 101 L CB 0.805 42.899 42.059 0.059 0.000 1.214 101 L HN 0.782 nan 8.230 nan 0.000 0.476 102 S N 0.660 116.396 115.700 0.060 0.000 2.387 102 S HA -0.169 4.304 4.470 0.005 0.000 0.230 102 S C 1.314 175.920 174.600 0.009 0.000 1.035 102 S CA 1.726 59.958 58.200 0.053 0.000 1.014 102 S CB -0.508 62.709 63.200 0.028 0.000 0.836 102 S HN 0.837 nan 8.310 nan 0.000 0.466 103 N N 0.808 119.482 118.700 -0.042 0.000 2.383 103 N HA 0.173 4.916 4.740 0.005 0.000 0.192 103 N C 1.048 176.560 175.510 0.004 0.000 1.141 103 N CA 0.869 53.902 53.050 -0.028 0.000 0.851 103 N CB -0.160 38.291 38.487 -0.060 0.000 0.976 103 N HN 0.470 nan 8.380 nan 0.000 0.465 104 G N -0.311 108.505 108.800 0.027 0.000 2.213 104 G HA2 -0.276 3.687 3.960 0.005 0.000 0.236 104 G HA3 -0.276 3.687 3.960 0.005 0.000 0.236 104 G C -0.243 174.688 174.900 0.051 0.000 0.991 104 G CA 0.038 45.165 45.100 0.045 0.000 0.629 104 G HN 0.478 nan 8.290 nan 0.000 0.517 105 E N 1.300 121.523 120.200 0.038 0.000 2.390 105 E HA 0.477 4.830 4.350 0.005 0.000 0.261 105 E C 0.754 177.401 176.600 0.078 0.000 1.076 105 E CA 0.676 57.105 56.400 0.049 0.000 0.905 105 E CB 0.692 30.410 29.700 0.031 0.000 0.984 105 E HN 0.459 nan 8.360 nan 0.000 0.427 106 T N -1.851 112.758 114.554 0.092 0.000 2.924 106 T HA 0.642 4.995 4.350 0.005 0.000 0.291 106 T C -0.537 174.234 174.700 0.118 0.000 1.045 106 T CA -0.838 61.337 62.100 0.126 0.000 1.015 106 T CB 1.382 70.344 68.868 0.156 0.000 1.103 106 T HN 0.145 nan 8.240 nan 0.000 0.496 107 V N 1.388 121.381 119.914 0.132 0.000 2.789 107 V HA 0.652 4.775 4.120 0.005 0.000 0.311 107 V C -1.011 175.170 176.094 0.145 0.000 1.073 107 V CA -0.889 61.477 62.300 0.111 0.000 0.921 107 V CB 2.048 33.907 31.823 0.060 0.000 1.009 107 V HN 1.011 nan 8.190 nan 0.000 0.426 108 E N 2.765 123.043 120.200 0.130 0.000 2.227 108 E HA 0.746 5.099 4.350 0.005 0.000 0.268 108 E C -1.410 175.293 176.600 0.171 0.000 0.907 108 E CA -0.407 56.049 56.400 0.094 0.000 0.786 108 E CB 2.560 32.267 29.700 0.011 0.000 1.191 108 E HN 0.494 nan 8.360 nan 0.000 0.411 109 F N 3.139 123.088 119.950 -0.002 0.000 2.581 109 F HA 0.497 5.027 4.527 0.004 0.000 0.311 109 F C -2.623 173.235 175.800 0.097 0.000 1.113 109 F CA -2.497 55.522 58.000 0.030 0.000 0.935 109 F CB 1.846 40.844 39.000 -0.003 0.000 1.232 109 F HN 0.256 nan 8.300 nan 0.000 0.445 110 P HA 0.006 nan 4.420 nan 0.000 0.268 110 P C -1.147 176.055 177.300 -0.163 0.000 1.205 110 P CA 0.066 62.970 63.100 -0.328 0.000 0.771 110 P CB 0.624 32.113 31.700 -0.352 0.000 0.858 111 N N 2.380 121.066 118.700 -0.023 0.000 2.663 111 N HA 0.059 4.802 4.740 0.005 0.000 0.250 111 N C 1.250 176.773 175.510 0.023 0.000 1.129 111 N CA -0.480 52.602 53.050 0.053 0.000 0.995 111 N CB 0.030 38.405 38.487 -0.186 0.000 1.324 111 N HN 0.214 nan 8.380 nan 0.000 0.512 112 R N 1.665 122.186 120.500 0.034 0.000 2.120 112 R HA -0.101 4.242 4.340 0.005 0.000 0.234 112 R C 0.777 177.096 176.300 0.030 0.000 1.123 112 R CA 1.446 57.548 56.100 0.004 0.000 0.975 112 R CB -0.099 30.201 30.300 -0.001 0.000 0.866 112 R HN 0.653 nan 8.270 nan 0.000 0.446 113 N N 0.405 119.144 118.700 0.065 0.000 2.336 113 N HA 0.035 4.778 4.740 0.005 0.000 0.189 113 N C -0.406 175.107 175.510 0.005 0.000 1.113 113 N CA -0.150 52.926 53.050 0.044 0.000 0.858 113 N CB 0.495 39.025 38.487 0.071 0.000 0.970 113 N HN -0.093 nan 8.380 nan 0.000 0.471 114 K N 1.058 121.445 120.400 -0.022 0.000 3.129 114 K HA -0.136 4.187 4.320 0.005 0.000 0.273 114 K C -1.171 175.371 176.600 -0.097 0.000 1.123 114 K CA 0.711 56.942 56.287 -0.093 0.000 0.800 114 K CB -1.687 30.754 32.500 -0.098 0.000 1.238 114 K HN 0.385 nan 8.250 nan 0.000 0.492 115 D N 0.049 120.402 120.400 -0.079 0.000 2.372 115 D HA 0.216 4.859 4.640 0.005 0.000 0.243 115 D C 1.147 177.291 176.300 -0.261 0.000 1.121 115 D CA 0.598 54.477 54.000 -0.201 0.000 0.898 115 D CB 1.059 41.681 40.800 -0.297 0.000 1.202 115 D HN 0.304 nan 8.370 nan 0.000 0.428 116 A N 0.567 123.226 122.820 -0.268 0.000 2.382 116 A HA 0.534 4.857 4.320 0.005 0.000 0.228 116 A C 0.391 177.898 177.584 -0.128 0.000 1.217 116 A CA 0.371 52.341 52.037 -0.111 0.000 0.923 116 A CB 0.498 19.441 19.000 -0.095 0.000 0.979 116 A HN 0.543 nan 8.150 nan 0.000 0.515 117 A N -0.814 121.730 122.820 -0.461 0.000 2.604 117 A HA 0.735 5.058 4.320 0.005 0.000 0.295 117 A C -1.675 175.446 177.584 -0.772 0.000 1.067 117 A CA -0.418 51.405 52.037 -0.356 0.000 0.683 117 A CB 0.791 19.715 19.000 -0.126 0.000 1.281 117 A HN 0.282 nan 8.150 nan 0.000 0.407 118 F N 0.672 120.688 119.950 0.111 0.000 2.556 118 F HA 0.463 4.993 4.527 0.005 0.000 0.314 118 F C 0.683 176.585 175.800 0.170 0.000 1.106 118 F CA -0.691 57.374 58.000 0.108 0.000 0.911 118 F CB 2.555 41.624 39.000 0.115 0.000 1.190 118 F HN 0.528 nan 8.300 nan 0.000 0.448 119 N N 1.580 120.451 118.700 0.286 0.000 2.230 119 N HA 0.228 4.971 4.740 0.005 0.000 0.202 119 N C -1.198 174.436 175.510 0.206 0.000 1.119 119 N CA 0.239 53.416 53.050 0.212 0.000 0.851 119 N CB 0.488 39.052 38.487 0.128 0.000 0.990 119 N HN 0.412 nan 8.380 nan 0.000 0.497 120 L N 0.505 121.878 121.223 0.251 0.000 2.470 120 L HA 0.576 4.919 4.340 0.005 0.000 0.268 120 L C -1.680 175.336 176.870 0.242 0.000 0.964 120 L CA -0.546 54.426 54.840 0.221 0.000 0.839 120 L CB 1.602 43.784 42.059 0.205 0.000 1.276 120 L HN -0.134 nan 8.230 nan 0.000 0.403 121 I N 6.018 126.718 120.570 0.216 0.000 2.466 121 I HA 0.578 4.751 4.170 0.005 0.000 0.289 121 I C -1.219 175.035 176.117 0.228 0.000 1.026 121 I CA -0.462 60.934 61.300 0.160 0.000 1.078 121 I CB 1.713 39.768 38.000 0.092 0.000 1.249 121 I HN 0.666 nan 8.210 nan 0.000 0.429 122 Y N 4.810 125.133 120.300 0.039 0.000 2.597 122 Y HA 0.786 5.340 4.550 0.006 0.000 0.340 122 Y C -1.935 173.997 175.900 0.053 0.000 1.097 122 Y CA -1.423 56.702 58.100 0.041 0.000 1.037 122 Y CB 1.307 39.793 38.460 0.043 0.000 1.305 122 Y HN 0.452 nan 8.280 nan 0.000 0.463 123 L N 2.851 124.214 121.223 0.232 0.000 2.329 123 L HA 1.008 5.351 4.340 0.005 0.000 0.279 123 L C -0.800 176.231 176.870 0.268 0.000 1.014 123 L CA -0.561 54.373 54.840 0.156 0.000 0.814 123 L CB 1.488 43.629 42.059 0.137 0.000 1.257 123 L HN 1.041 nan 8.230 nan 0.000 0.424 124 A N 2.974 125.924 122.820 0.217 0.000 2.479 124 A HA 0.948 5.271 4.320 0.005 0.000 0.296 124 A C 0.085 177.774 177.584 0.175 0.000 1.121 124 A CA -0.006 52.173 52.037 0.236 0.000 0.743 124 A CB 1.143 20.334 19.000 0.319 0.000 1.323 124 A HN 1.540 nan 8.150 nan 0.000 0.415 125 G N 0.195 109.078 108.800 0.137 0.000 2.527 125 G HA2 -0.088 3.875 3.960 0.005 0.000 0.227 125 G HA3 -0.088 3.875 3.960 0.005 0.000 0.227 125 G C -0.752 174.208 174.900 0.101 0.000 1.291 125 G CA 0.104 45.276 45.100 0.120 0.000 0.904 125 G HN 0.853 nan 8.290 nan 0.000 0.577 126 D N 2.497 122.968 120.400 0.118 0.000 2.896 126 D HA 0.587 5.230 4.640 0.005 0.000 0.240 126 D C 0.681 176.936 176.300 -0.076 0.000 1.193 126 D CA 1.269 55.291 54.000 0.036 0.000 0.983 126 D CB 0.098 40.925 40.800 0.044 0.000 1.074 126 D HN 1.102 nan 8.370 nan 0.000 0.496 127 A N 1.115 123.845 122.820 -0.149 0.000 2.564 127 A HA 0.791 5.114 4.320 0.005 0.000 0.291 127 A C -0.938 176.536 177.584 -0.183 0.000 1.102 127 A CA -1.066 50.773 52.037 -0.331 0.000 0.660 127 A CB 1.819 20.252 19.000 -0.946 0.000 1.283 127 A HN 0.261 nan 8.150 nan 0.000 0.430 128 R N 0.152 120.548 120.500 -0.174 0.000 2.771 128 R HA 0.816 5.159 4.340 0.005 0.000 0.274 128 R C -1.730 174.489 176.300 -0.135 0.000 0.987 128 R CA -0.783 55.249 56.100 -0.114 0.000 0.908 128 R CB 1.191 31.431 30.300 -0.101 0.000 1.213 128 R HN 0.528 nan 8.270 nan 0.000 0.468 129 L N 1.289 122.451 121.223 -0.102 0.000 2.343 129 L HA 0.417 4.760 4.340 0.005 0.000 0.275 129 L C 1.018 177.814 176.870 -0.123 0.000 1.056 129 L CA -0.497 54.252 54.840 -0.152 0.000 0.804 129 L CB 2.098 44.094 42.059 -0.105 0.000 1.203 129 L HN 1.062 nan 8.230 nan 0.000 0.440 130 T N -1.913 112.555 114.554 -0.143 0.000 2.955 130 T HA 0.253 4.606 4.350 0.005 0.000 0.251 130 T C -0.091 174.682 174.700 0.121 0.000 1.002 130 T CA -0.139 61.960 62.100 -0.002 0.000 0.970 130 T CB 0.238 69.142 68.868 0.059 0.000 1.091 130 T HN 0.407 nan 8.240 nan 0.000 0.495 131 F N -0.417 119.495 119.950 -0.063 0.000 2.713 131 F HA 0.844 5.374 4.527 0.004 0.000 0.311 131 F C -2.024 173.758 175.800 -0.030 0.000 1.141 131 F CA -1.650 56.326 58.000 -0.039 0.000 0.939 131 F CB 1.802 40.780 39.000 -0.038 0.000 1.325 131 F HN -0.015 nan 8.300 nan 0.000 0.453 132 V N 1.901 121.902 119.914 0.145 0.000 2.891 132 V HA 0.681 4.804 4.120 0.005 0.000 0.304 132 V C -1.623 174.571 176.094 0.168 0.000 1.171 132 V CA -0.641 61.679 62.300 0.034 0.000 0.943 132 V CB 2.467 34.281 31.823 -0.016 0.000 1.037 132 V HN 0.962 nan 8.190 nan 0.000 0.427 133 R N 5.074 125.660 120.500 0.143 0.000 2.502 133 R HA 0.672 5.015 4.340 0.005 0.000 0.300 133 R C -1.814 174.526 176.300 0.066 0.000 0.984 133 R CA -0.774 55.403 56.100 0.127 0.000 0.882 133 R CB 2.152 32.550 30.300 0.164 0.000 1.180 133 R HN 0.524 nan 8.270 nan 0.000 0.444 134 L N 3.562 124.815 121.223 0.051 0.000 2.415 134 L HA 0.394 4.737 4.340 0.005 0.000 0.268 134 L C -0.790 176.132 176.870 0.086 0.000 0.984 134 L CA 0.068 54.921 54.840 0.023 0.000 0.853 134 L CB 1.018 43.066 42.059 -0.019 0.000 1.215 134 L HN 0.821 nan 8.230 nan 0.000 0.419 135 E N 0.000 120.280 120.200 0.133 0.000 2.725 135 E HA 0.000 4.353 4.350 0.005 0.000 0.291 135 E CA 0.000 56.484 56.400 0.140 0.000 0.976 135 E CB 0.000 29.760 29.700 0.100 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440