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 1wlw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMSLTVGG 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 0.010 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 3 R N 0.166 120.672 120.500 0.010 0.000 2.707 3 R HA 0.756 5.098 4.340 0.004 0.000 0.270 3 R C -0.581 175.745 176.300 0.044 0.000 1.083 3 R CA -0.725 55.405 56.100 0.049 0.000 1.182 3 R CB 0.476 30.814 30.300 0.063 0.000 1.084 3 R HN 0.322 nan 8.270 nan 0.000 0.528 4 A N 1.825 124.693 122.820 0.081 0.000 2.274 4 A HA 0.351 4.673 4.320 0.004 0.000 0.309 4 A C -0.538 177.109 177.584 0.104 0.000 1.226 4 A CA -0.691 51.384 52.037 0.063 0.000 0.853 4 A CB 0.393 19.419 19.000 0.043 0.000 1.146 4 A HN 0.884 nan 8.150 nan 0.000 0.518 5 E N 0.688 120.932 120.200 0.073 0.000 2.413 5 E HA 0.639 4.992 4.350 0.004 0.000 0.277 5 E C -1.723 174.918 176.600 0.067 0.000 0.958 5 E CA -0.997 55.464 56.400 0.101 0.000 0.779 5 E CB 1.897 31.646 29.700 0.082 0.000 1.278 5 E HN 0.227 nan 8.360 nan 0.000 0.456 6 V N 1.619 121.581 119.914 0.081 0.000 2.378 6 V HA 0.485 4.608 4.120 0.004 0.000 0.288 6 V C -0.374 175.773 176.094 0.088 0.000 1.016 6 V CA -0.666 61.674 62.300 0.067 0.000 0.840 6 V CB 1.035 32.889 31.823 0.051 0.000 0.994 6 V HN 0.568 nan 8.190 nan 0.000 0.431 7 R N 3.295 123.839 120.500 0.072 0.000 2.599 7 R HA 0.497 4.840 4.340 0.004 0.000 0.295 7 R C 0.256 176.600 176.300 0.073 0.000 0.963 7 R CA -0.734 55.411 56.100 0.075 0.000 0.883 7 R CB 1.396 31.724 30.300 0.047 0.000 1.171 7 R HN 0.867 nan 8.270 nan 0.000 0.450 8 N N 0.859 119.611 118.700 0.087 0.000 2.741 8 N HA -0.191 4.551 4.740 0.004 0.000 0.251 8 N C -0.848 174.711 175.510 0.082 0.000 1.112 8 N CA 0.398 53.495 53.050 0.077 0.000 0.750 8 N CB -0.832 37.687 38.487 0.053 0.000 1.119 8 N HN 0.500 nan 8.380 nan 0.000 0.561 9 I N 0.924 121.555 120.570 0.102 0.000 2.347 9 I HA 0.274 4.446 4.170 0.004 0.000 0.283 9 I C -2.214 174.001 176.117 0.164 0.000 1.058 9 I CA -1.782 59.584 61.300 0.110 0.000 1.202 9 I CB 0.784 38.840 38.000 0.093 0.000 1.386 9 I HN -0.259 nan 8.210 nan 0.000 0.475 10 P HA -0.112 nan 4.420 nan 0.000 0.261 10 P C -0.570 176.929 177.300 0.333 0.000 1.183 10 P CA 0.104 63.329 63.100 0.209 0.000 0.761 10 P CB 0.151 31.931 31.700 0.134 0.000 0.785 11 F N 5.293 125.391 119.950 0.247 0.000 2.335 11 F HA 0.340 4.869 4.527 0.004 0.000 0.365 11 F C 0.127 176.212 175.800 0.475 0.000 1.122 11 F CA -1.204 57.014 58.000 0.364 0.000 1.151 11 F CB -0.065 39.212 39.000 0.461 0.000 1.282 11 F HN 0.121 nan 8.300 nan 0.000 0.513 12 K N 5.285 125.919 120.400 0.390 0.000 2.185 12 K HA 0.471 4.794 4.320 0.004 0.000 0.240 12 K C -0.473 175.998 176.600 -0.214 0.000 0.983 12 K CA -1.198 55.171 56.287 0.136 0.000 0.873 12 K CB 1.767 34.312 32.500 0.074 0.000 1.118 12 K HN 0.519 nan 8.250 nan 0.000 0.441 13 L N 1.776 122.760 121.223 -0.399 0.000 2.678 13 L HA -0.204 4.138 4.340 0.004 0.000 0.285 13 L C 1.269 177.931 176.870 -0.347 0.000 1.233 13 L CA 1.293 55.762 54.840 -0.617 0.000 0.920 13 L CB -0.452 41.438 42.059 -0.281 0.000 1.176 13 L HN 1.151 nan 8.230 nan 0.000 0.495 14 G N 2.604 111.196 108.800 -0.347 0.000 2.194 14 G HA2 -0.265 3.698 3.960 0.004 0.000 0.236 14 G HA3 -0.265 3.698 3.960 0.004 0.000 0.236 14 G C 0.171 175.048 174.900 -0.038 0.000 0.987 14 G CA -0.058 44.958 45.100 -0.139 0.000 0.635 14 G HN 0.467 nan 8.290 nan 0.000 0.520 15 M N 1.140 120.746 119.600 0.010 0.000 2.368 15 M HA 0.585 5.068 4.480 0.004 0.000 0.311 15 M C 0.720 177.213 176.300 0.321 0.000 1.168 15 M CA -0.043 55.370 55.300 0.188 0.000 1.044 15 M CB 1.768 34.567 32.600 0.331 0.000 1.506 15 M HN 0.526 nan 8.290 nan 0.000 0.475 16 S N 1.481 117.339 115.700 0.265 0.000 2.542 16 S HA 0.757 5.230 4.470 0.004 0.000 0.293 16 S C -1.278 173.374 174.600 0.086 0.000 1.089 16 S CA -0.974 57.376 58.200 0.249 0.000 0.961 16 S CB 1.841 65.135 63.200 0.158 0.000 1.062 16 S HN 0.600 nan 8.310 nan 0.000 0.483 17 L N 2.337 123.553 121.223 -0.012 0.000 2.325 17 L HA 0.729 5.071 4.340 0.004 0.000 0.281 17 L C -0.821 176.027 176.870 -0.035 0.000 1.004 17 L CA 0.236 54.948 54.840 -0.215 0.000 0.823 17 L CB 1.686 43.378 42.059 -0.612 0.000 1.236 17 L HN 0.909 nan 8.230 nan 0.000 0.415 18 T N 5.134 119.678 114.554 -0.018 0.000 2.812 18 T HA 0.663 5.015 4.350 0.004 0.000 0.282 18 T C -0.740 173.873 174.700 -0.145 0.000 0.990 18 T CA -0.438 61.669 62.100 0.012 0.000 0.960 18 T CB 1.402 70.354 68.868 0.140 0.000 0.948 18 T HN 0.535 nan 8.240 nan 0.000 0.438 19 V N 0.853 120.629 119.914 -0.231 0.000 2.715 19 V HA 1.055 5.178 4.120 0.004 0.000 0.310 19 V C 0.227 175.840 176.094 -0.800 0.000 1.054 19 V CA -0.845 61.169 62.300 -0.476 0.000 0.928 19 V CB 1.668 33.370 31.823 -0.200 0.000 1.007 19 V HN 0.930 nan 8.190 nan 0.000 0.437 20 G N 0.688 108.635 108.800 -1.422 0.000 2.453 20 G HA2 0.888 4.851 3.960 0.004 0.000 0.323 20 G HA3 0.888 4.851 3.960 0.004 0.000 0.323 20 G C -0.317 174.043 174.900 -0.901 0.000 1.198 20 G CA -0.302 44.133 45.100 -1.108 0.000 0.959 20 G HN 1.489 nan 8.290 nan 0.000 0.482 21 G N -1.701 106.337 108.800 -1.270 0.000 2.634 21 G HA2 0.606 4.569 3.960 0.004 0.000 0.309 21 G HA3 0.606 4.569 3.960 0.004 0.000 0.309 21 G C -1.960 172.399 174.900 -0.901 0.000 1.299 21 G CA -0.355 44.143 45.100 -1.003 0.000 0.798 21 G HN 1.134 nan 8.290 nan 0.000 0.490 22 V N 0.077 119.691 119.914 -0.501 0.000 2.686 22 V HA 0.506 4.629 4.120 0.004 0.000 0.306 22 V C -0.053 175.931 176.094 -0.184 0.000 1.065 22 V CA -0.718 61.360 62.300 -0.370 0.000 0.894 22 V CB 1.663 33.193 31.823 -0.488 0.000 1.004 22 V HN 0.667 nan 8.190 nan 0.000 0.424 23 V N 3.956 123.800 119.914 -0.117 0.000 2.614 23 V HA 0.168 4.290 4.120 0.004 0.000 0.291 23 V C 0.735 176.687 176.094 -0.238 0.000 1.049 23 V CA -0.371 61.770 62.300 -0.265 0.000 1.038 23 V CB 0.619 32.322 31.823 -0.200 0.000 0.980 23 V HN 0.927 nan 8.190 nan 0.000 0.481 24 N N 2.481 121.033 118.700 -0.246 0.000 2.407 24 N HA 0.036 4.778 4.740 0.004 0.000 0.250 24 N C 0.104 175.503 175.510 -0.185 0.000 1.236 24 N CA -0.249 52.695 53.050 -0.178 0.000 0.879 24 N CB 0.328 38.735 38.487 -0.133 0.000 1.088 24 N HN 0.711 nan 8.380 nan 0.000 0.450 25 S N 1.845 117.471 115.700 -0.123 0.000 2.549 25 S HA -0.002 4.471 4.470 0.004 0.000 0.286 25 S C 0.700 175.242 174.600 -0.097 0.000 1.314 25 S CA -0.159 57.981 58.200 -0.100 0.000 1.062 25 S CB 0.153 63.318 63.200 -0.059 0.000 0.865 25 S HN 0.795 nan 8.310 nan 0.000 0.498 26 N N -0.797 117.846 118.700 -0.095 0.000 2.878 26 N HA -0.181 4.562 4.740 0.004 0.000 0.247 26 N C -0.049 175.420 175.510 -0.069 0.000 1.021 26 N CA 0.652 53.666 53.050 -0.059 0.000 0.873 26 N CB -1.602 36.867 38.487 -0.030 0.000 1.128 26 N HN 0.844 nan 8.380 nan 0.000 0.571 27 A N 0.407 123.134 122.820 -0.156 0.000 2.587 27 A HA 0.242 4.565 4.320 0.004 0.000 0.235 27 A C 1.726 179.319 177.584 0.016 0.000 1.044 27 A CA 1.011 52.972 52.037 -0.127 0.000 0.754 27 A CB 0.135 18.932 19.000 -0.338 0.000 0.968 27 A HN 0.457 nan 8.150 nan 0.000 0.509 28 T N 0.442 115.061 114.554 0.109 0.000 2.814 28 T HA 0.208 4.561 4.350 0.004 0.000 0.254 28 T C 0.662 175.537 174.700 0.292 0.000 1.037 28 T CA 0.915 63.128 62.100 0.189 0.000 1.143 28 T CB -0.169 68.787 68.868 0.147 0.000 0.866 28 T HN 1.057 nan 8.240 nan 0.000 0.431 29 R N 0.213 120.854 120.500 0.236 0.000 2.687 29 R HA 0.582 4.925 4.340 0.004 0.000 0.265 29 R C -1.842 174.580 176.300 0.202 0.000 1.048 29 R CA -1.159 55.056 56.100 0.192 0.000 0.884 29 R CB 0.819 31.048 30.300 -0.119 0.000 1.258 29 R HN 0.420 nan 8.270 nan 0.000 0.469 30 F N -0.607 119.352 119.950 0.013 0.000 2.613 30 F HA 0.796 5.325 4.527 0.004 0.000 0.310 30 F C -1.218 174.534 175.800 -0.079 0.000 1.085 30 F CA -0.788 57.174 58.000 -0.064 0.000 0.945 30 F CB 2.264 41.192 39.000 -0.120 0.000 1.298 30 F HN 0.794 nan 8.300 nan 0.000 0.455 31 S N 2.158 117.829 115.700 -0.049 0.000 2.568 31 S HA 0.835 5.308 4.470 0.004 0.000 0.293 31 S C -1.218 173.320 174.600 -0.103 0.000 1.089 31 S CA -0.772 57.279 58.200 -0.248 0.000 0.945 31 S CB 1.840 64.864 63.200 -0.294 0.000 1.077 31 S HN 0.772 nan 8.310 nan 0.000 0.485 32 I N 2.326 122.780 120.570 -0.193 0.000 2.378 32 I HA 0.438 4.610 4.170 0.004 0.000 0.291 32 I C -0.615 175.323 176.117 -0.299 0.000 0.992 32 I CA -0.652 60.560 61.300 -0.147 0.000 1.154 32 I CB 1.491 39.476 38.000 -0.025 0.000 1.315 32 I HN 0.630 nan 8.210 nan 0.000 0.448 33 N N 5.731 124.214 118.700 -0.361 0.000 2.249 33 N HA 0.522 5.265 4.740 0.004 0.000 0.296 33 N C -1.343 173.984 175.510 -0.305 0.000 1.051 33 N CA -0.450 52.342 53.050 -0.431 0.000 0.815 33 N CB 3.195 41.171 38.487 -0.852 0.000 1.487 33 N HN 0.135 nan 8.380 nan 0.000 0.475 34 V N 0.897 120.629 119.914 -0.303 0.000 2.483 34 V HA 0.850 4.972 4.120 0.004 0.000 0.297 34 V C 0.476 176.375 176.094 -0.326 0.000 1.027 34 V CA -0.300 61.839 62.300 -0.268 0.000 0.855 34 V CB 1.168 32.773 31.823 -0.363 0.000 0.995 34 V HN 0.975 nan 8.190 nan 0.000 0.424 35 G N 3.697 112.459 108.800 -0.064 0.000 2.539 35 G HA2 0.340 4.302 3.960 0.004 0.000 0.138 35 G HA3 0.340 4.302 3.960 0.004 0.000 0.138 35 G C -0.274 174.764 174.900 0.231 0.000 1.148 35 G CA -0.004 45.147 45.100 0.084 0.000 1.057 35 G HN 0.360 nan 8.290 nan 0.000 0.511 36 E N -0.703 119.586 120.200 0.150 0.000 2.474 36 E HA 0.275 4.627 4.350 0.004 0.000 0.215 36 E C 0.762 177.392 176.600 0.050 0.000 0.867 36 E CA 1.067 57.532 56.400 0.108 0.000 1.135 36 E CB 1.381 31.123 29.700 0.070 0.000 1.147 36 E HN 0.690 nan 8.360 nan 0.000 0.534 37 S N -1.124 114.598 115.700 0.037 0.000 2.672 37 S HA 0.171 4.643 4.470 0.004 0.000 0.271 37 S C 0.822 175.452 174.600 0.051 0.000 1.171 37 S CA 0.043 58.236 58.200 -0.012 0.000 0.817 37 S CB 0.951 64.078 63.200 -0.122 0.000 1.150 37 S HN -0.064 nan 8.310 nan 0.000 0.478 38 T N -2.440 112.093 114.554 -0.035 0.000 3.098 38 T HA 0.083 4.436 4.350 0.004 0.000 0.266 38 T C 0.519 175.227 174.700 0.014 0.000 1.145 38 T CA 1.703 63.816 62.100 0.021 0.000 1.092 38 T CB -0.588 68.204 68.868 -0.127 0.000 0.908 38 T HN 0.601 nan 8.240 nan 0.000 0.526 39 D N 0.298 120.661 120.400 -0.063 0.000 2.479 39 D HA 0.259 4.901 4.640 0.004 0.000 0.218 39 D C -0.424 175.796 176.300 -0.133 0.000 1.177 39 D CA -0.256 53.686 54.000 -0.097 0.000 0.830 39 D CB 0.397 41.189 40.800 -0.013 0.000 1.014 39 D HN 0.290 nan 8.370 nan 0.000 0.503 40 S N 0.379 116.008 115.700 -0.117 0.000 2.571 40 S HA 0.471 4.944 4.470 0.004 0.000 0.238 40 S C -1.309 173.261 174.600 -0.050 0.000 1.153 40 S CA -0.594 57.552 58.200 -0.090 0.000 1.141 40 S CB -0.204 62.947 63.200 -0.081 0.000 1.133 40 S HN 0.123 nan 8.310 nan 0.000 0.464 41 I N 3.890 124.396 120.570 -0.107 0.000 2.439 41 I HA 0.437 4.610 4.170 0.004 0.000 0.285 41 I C 0.933 177.001 176.117 -0.080 0.000 1.021 41 I CA -0.744 60.498 61.300 -0.096 0.000 1.091 41 I CB 1.835 39.764 38.000 -0.119 0.000 1.242 41 I HN 0.634 nan 8.210 nan 0.000 0.439 42 A N 6.717 129.481 122.820 -0.094 0.000 1.970 42 A HA 0.201 4.524 4.320 0.004 0.000 0.216 42 A C 0.933 178.409 177.584 -0.179 0.000 1.170 42 A CA 1.059 53.089 52.037 -0.011 0.000 0.645 42 A CB 0.289 19.353 19.000 0.107 0.000 0.816 42 A HN 0.597 nan 8.150 nan 0.000 0.447 43 M N 0.572 119.828 119.600 -0.574 0.000 2.122 43 M HA 0.289 4.772 4.480 0.004 0.000 0.269 43 M C -1.777 174.202 176.300 -0.534 0.000 0.954 43 M CA -0.514 54.290 55.300 -0.827 0.000 0.998 43 M CB 1.202 32.829 32.600 -1.622 0.000 1.755 43 M HN 0.449 nan 8.290 nan 0.000 0.459 44 H N 5.126 123.890 119.070 -0.511 0.000 2.519 44 H HA 0.603 5.162 4.556 0.005 0.000 0.316 44 H C -1.427 173.602 175.328 -0.498 0.000 1.065 44 H CA -0.152 55.677 56.048 -0.365 0.000 1.264 44 H CB 1.107 30.850 29.762 -0.031 0.000 1.413 44 H HN 0.766 nan 8.280 nan 0.000 0.465 45 M N 5.423 124.529 119.600 -0.822 0.000 2.023 45 M HA 0.237 4.719 4.480 0.004 0.000 0.325 45 M C -1.496 174.173 176.300 -1.051 0.000 0.963 45 M CA -0.810 53.980 55.300 -0.849 0.000 0.928 45 M CB 0.519 32.728 32.600 -0.652 0.000 1.429 45 M HN 0.657 nan 8.290 nan 0.000 0.404 46 D N 2.826 122.583 120.400 -1.071 0.000 2.177 46 D HA 0.282 4.925 4.640 0.004 0.000 0.247 46 D C -1.290 174.508 176.300 -0.837 0.000 1.063 46 D CA 0.127 53.602 54.000 -0.876 0.000 0.867 46 D CB 0.797 41.212 40.800 -0.641 0.000 1.168 46 D HN 0.583 nan 8.370 nan 0.000 0.445 47 H N 2.346 120.896 119.070 -0.868 0.000 2.638 47 H HA 0.424 4.983 4.556 0.004 0.000 0.303 47 H C -0.248 174.773 175.328 -0.512 0.000 1.034 47 H CA -0.494 55.059 56.048 -0.826 0.000 1.225 47 H CB 0.693 29.467 29.762 -1.645 0.000 1.394 47 H HN 0.014 nan 8.280 nan 0.000 0.477 48 R N 3.378 123.696 120.500 -0.304 0.000 2.239 48 R HA 0.190 4.532 4.340 0.004 0.000 0.332 48 R C -0.120 175.935 176.300 -0.407 0.000 0.988 48 R CA -0.288 55.660 56.100 -0.252 0.000 0.859 48 R CB 0.480 30.661 30.300 -0.198 0.000 1.148 48 R HN 0.551 nan 8.270 nan 0.000 0.482 49 F N -0.002 119.973 119.950 0.042 0.000 2.149 49 F HA 0.032 4.562 4.527 0.005 0.000 0.294 49 F C 1.255 177.045 175.800 -0.018 0.000 1.095 49 F CA 0.625 58.648 58.000 0.038 0.000 1.276 49 F CB 0.390 39.486 39.000 0.160 0.000 1.023 49 F HN 0.266 nan 8.300 nan 0.000 0.480 50 S N -1.164 114.662 115.700 0.211 0.000 2.680 50 S HA 0.349 4.821 4.470 0.004 0.000 0.262 50 S C -2.039 172.673 174.600 0.185 0.000 1.138 50 S CA -0.326 57.952 58.200 0.129 0.000 1.072 50 S CB 0.113 63.384 63.200 0.117 0.000 1.097 50 S HN 0.138 nan 8.310 nan 0.000 0.468 51 Y N 4.511 124.793 120.300 -0.031 0.000 2.344 51 Y HA 0.520 5.072 4.550 0.004 0.000 0.328 51 Y C 0.557 176.426 175.900 -0.052 0.000 1.067 51 Y CA 0.354 58.432 58.100 -0.038 0.000 1.247 51 Y CB 0.659 39.084 38.460 -0.058 0.000 1.113 51 Y HN 0.981 nan 8.280 nan 0.000 0.465 52 G N 3.594 112.216 108.800 -0.296 0.000 2.602 52 G HA2 -0.349 3.613 3.960 0.004 0.000 0.310 52 G HA3 -0.349 3.613 3.960 0.004 0.000 0.310 52 G C 0.918 175.729 174.900 -0.148 0.000 1.183 52 G CA 0.683 45.615 45.100 -0.281 0.000 0.979 52 G HN 1.541 nan 8.290 nan 0.000 0.545 53 A N 0.028 122.762 122.820 -0.143 0.000 2.308 53 A HA 0.465 4.788 4.320 0.004 0.000 0.217 53 A C 0.495 178.029 177.584 -0.083 0.000 1.216 53 A CA 1.084 53.065 52.037 -0.094 0.000 0.864 53 A CB 0.097 19.046 19.000 -0.086 0.000 0.902 53 A HN 0.488 nan 8.150 nan 0.000 0.499 54 D N 1.760 122.114 120.400 -0.077 0.000 2.277 54 D HA 0.337 4.980 4.640 0.004 0.000 0.249 54 D C 0.003 176.247 176.300 -0.093 0.000 1.134 54 D CA 0.309 54.264 54.000 -0.076 0.000 0.863 54 D CB 0.865 41.648 40.800 -0.030 0.000 1.143 54 D HN 0.622 nan 8.370 nan 0.000 0.458 55 Q N 1.225 120.930 119.800 -0.158 0.000 2.285 55 Q HA 0.374 4.716 4.340 0.004 0.000 0.269 55 Q C -0.791 174.974 176.000 -0.392 0.000 1.030 55 Q CA -0.908 54.773 55.803 -0.202 0.000 0.788 55 Q CB 1.371 30.046 28.738 -0.106 0.000 1.266 55 Q HN 0.090 nan 8.270 nan 0.000 0.438 56 N N -0.209 118.054 118.700 -0.727 0.000 2.727 56 N HA -0.147 4.595 4.740 0.004 0.000 0.251 56 N C -1.376 173.362 175.510 -1.287 0.000 1.040 56 N CA 0.893 53.058 53.050 -1.475 0.000 0.712 56 N CB -1.028 37.071 38.487 -0.647 0.000 0.912 56 N HN 0.584 nan 8.380 nan 0.000 0.545 57 V N -0.066 119.200 119.914 -1.080 0.000 2.925 57 V HA 0.609 4.731 4.120 0.004 0.000 0.311 57 V C -0.559 175.387 176.094 -0.246 0.000 1.104 57 V CA -0.940 61.094 62.300 -0.443 0.000 0.954 57 V CB 2.296 33.954 31.823 -0.275 0.000 1.022 57 V HN 0.194 nan 8.190 nan 0.000 0.427 58 L N 5.715 126.885 121.223 -0.088 0.000 2.307 58 L HA 0.673 5.015 4.340 0.004 0.000 0.282 58 L C -0.823 175.899 176.870 -0.247 0.000 1.051 58 L CA -0.710 53.999 54.840 -0.219 0.000 0.804 58 L CB 1.777 43.717 42.059 -0.198 0.000 1.197 58 L HN 0.415 nan 8.230 nan 0.000 0.431 59 V N 4.754 124.463 119.914 -0.341 0.000 2.483 59 V HA 0.426 4.548 4.120 0.004 0.000 0.297 59 V C -0.339 175.538 176.094 -0.362 0.000 1.027 59 V CA -0.459 61.676 62.300 -0.276 0.000 0.855 59 V CB 1.953 33.633 31.823 -0.239 0.000 0.995 59 V HN 0.438 nan 8.190 nan 0.000 0.424 60 L N 4.959 126.006 121.223 -0.294 0.000 2.334 60 L HA 0.756 5.098 4.340 0.004 0.000 0.276 60 L C -0.035 176.633 176.870 -0.338 0.000 1.014 60 L CA 0.178 54.738 54.840 -0.466 0.000 0.815 60 L CB 1.760 43.480 42.059 -0.564 0.000 1.268 60 L HN 0.682 nan 8.230 nan 0.000 0.428 61 N N -0.510 117.944 118.700 -0.410 0.000 3.179 61 N HA 0.542 5.284 4.740 0.004 0.000 0.250 61 N C -1.692 173.934 175.510 0.193 0.000 1.507 61 N CA -0.423 52.677 53.050 0.083 0.000 0.883 61 N CB 1.830 40.444 38.487 0.212 0.000 1.435 61 N HN 0.549 nan 8.380 nan 0.000 0.532 62 S N 0.112 116.061 115.700 0.415 0.000 2.532 62 S HA 0.771 5.244 4.470 0.004 0.000 0.301 62 S C -1.190 173.441 174.600 0.052 0.000 1.083 62 S CA -0.721 57.623 58.200 0.240 0.000 1.025 62 S CB 1.825 65.181 63.200 0.260 0.000 1.056 62 S HN 0.517 nan 8.310 nan 0.000 0.494 63 L N 2.597 123.633 121.223 -0.312 0.000 2.349 63 L HA 0.729 5.071 4.340 0.004 0.000 0.278 63 L C -1.272 175.391 176.870 -0.346 0.000 0.996 63 L CA -0.592 53.809 54.840 -0.732 0.000 0.825 63 L CB 1.618 42.831 42.059 -1.410 0.000 1.243 63 L HN 0.666 nan 8.230 nan 0.000 0.412 64 V N 4.629 124.393 119.914 -0.250 0.000 2.483 64 V HA 0.305 4.427 4.120 0.004 0.000 0.295 64 V C 0.124 176.182 176.094 -0.059 0.000 1.035 64 V CA -0.689 61.554 62.300 -0.096 0.000 0.896 64 V CB 1.324 33.117 31.823 -0.049 0.000 0.986 64 V HN 0.809 nan 8.190 nan 0.000 0.447 65 H N 5.891 124.893 119.070 -0.113 0.000 3.004 65 H HA 0.028 4.586 4.556 0.004 0.000 0.316 65 H C 1.199 176.481 175.328 -0.077 0.000 1.014 65 H CA 1.095 57.086 56.048 -0.095 0.000 1.454 65 H CB 0.050 29.778 29.762 -0.058 0.000 1.472 65 H HN 0.921 nan 8.280 nan 0.000 0.571 66 N N 3.136 121.744 118.700 -0.154 0.000 2.782 66 N HA -0.227 4.515 4.740 0.004 0.000 0.251 66 N C -0.465 174.970 175.510 -0.126 0.000 1.101 66 N CA 0.467 53.386 53.050 -0.217 0.000 0.764 66 N CB -0.345 37.915 38.487 -0.379 0.000 1.122 66 N HN 0.358 nan 8.380 nan 0.000 0.561 67 V N -1.590 118.267 119.914 -0.094 0.000 3.279 67 V HA 0.537 4.659 4.120 0.004 0.000 0.213 67 V C 1.042 177.096 176.094 -0.067 0.000 1.335 67 V CA 0.967 63.226 62.300 -0.068 0.000 1.317 67 V CB 0.774 32.564 31.823 -0.054 0.000 1.209 67 V HN 0.629 nan 8.190 nan 0.000 0.525 68 G N -0.994 107.729 108.800 -0.128 0.000 2.331 68 G HA2 -0.076 3.886 3.960 0.004 0.000 0.479 68 G HA3 -0.076 3.886 3.960 0.004 0.000 0.479 68 G C -1.635 173.140 174.900 -0.208 0.000 1.262 68 G CA -0.531 44.462 45.100 -0.178 0.000 1.029 68 G HN 0.202 nan 8.290 nan 0.000 0.487 69 W N 1.527 122.820 121.300 -0.012 0.000 2.218 69 W HA 0.585 5.247 4.660 0.004 0.000 0.326 69 W C 1.070 177.595 176.519 0.009 0.000 1.276 69 W CA -0.348 56.986 57.345 -0.018 0.000 1.210 69 W CB 0.878 30.315 29.460 -0.039 0.000 1.143 69 W HN 0.592 nan 8.180 nan 0.000 0.563 70 Q N 0.845 120.819 119.800 0.291 0.000 2.846 70 Q HA 0.119 4.462 4.340 0.004 0.000 0.185 70 Q C -0.376 175.740 176.000 0.193 0.000 1.105 70 Q CA -0.770 55.148 55.803 0.192 0.000 0.724 70 Q CB -0.590 28.242 28.738 0.158 0.000 4.033 70 Q HN 0.363 nan 8.270 nan 0.000 0.373 71 Q N 1.697 121.591 119.800 0.156 0.000 2.296 71 Q HA 0.062 4.405 4.340 0.004 0.000 0.263 71 Q C -0.973 175.127 176.000 0.168 0.000 1.026 71 Q CA 0.506 56.386 55.803 0.128 0.000 0.912 71 Q CB 0.293 29.082 28.738 0.085 0.000 1.198 71 Q HN 0.190 nan 8.270 nan 0.000 0.407 72 E N 3.154 123.425 120.200 0.119 0.000 2.398 72 E HA 0.107 4.460 4.350 0.004 0.000 0.263 72 E C -0.566 176.100 176.600 0.110 0.000 1.046 72 E CA 0.124 56.583 56.400 0.099 0.000 0.908 72 E CB 0.755 30.462 29.700 0.011 0.000 0.963 72 E HN 0.595 nan 8.360 nan 0.000 0.431 73 E N 1.724 122.003 120.200 0.132 0.000 2.256 73 E HA 0.424 4.777 4.350 0.004 0.000 0.267 73 E C -0.616 175.998 176.600 0.024 0.000 0.892 73 E CA -0.690 55.778 56.400 0.113 0.000 0.775 73 E CB 1.961 31.805 29.700 0.241 0.000 1.207 73 E HN 0.266 nan 8.360 nan 0.000 0.420 74 R N 0.679 121.182 120.500 0.005 0.000 2.854 74 R HA 0.599 4.942 4.340 0.004 0.000 0.271 74 R C -0.915 175.371 176.300 -0.023 0.000 0.994 74 R CA -0.835 55.241 56.100 -0.039 0.000 0.945 74 R CB 2.304 32.574 30.300 -0.050 0.000 1.194 74 R HN 0.384 nan 8.270 nan 0.000 0.476 75 S N 0.103 115.780 115.700 -0.038 0.000 2.541 75 S HA 0.286 4.759 4.470 0.004 0.000 0.280 75 S C -0.143 174.458 174.600 0.000 0.000 1.112 75 S CA -0.778 57.419 58.200 -0.005 0.000 0.925 75 S CB 1.250 64.457 63.200 0.011 0.000 1.067 75 S HN 0.504 nan 8.310 nan 0.000 0.479 76 K N 2.319 122.727 120.400 0.013 0.000 2.444 76 K HA 0.152 4.474 4.320 0.004 0.000 0.193 76 K C -0.228 176.425 176.600 0.089 0.000 1.024 76 K CA 0.144 56.444 56.287 0.021 0.000 1.077 76 K CB -0.222 32.278 32.500 0.001 0.000 0.833 76 K HN 0.493 nan 8.250 nan 0.000 0.517 77 K N 0.808 121.269 120.400 0.102 0.000 2.402 77 K HA 0.056 4.379 4.320 0.004 0.000 0.285 77 K C -0.458 176.292 176.600 0.251 0.000 1.054 77 K CA 0.232 56.593 56.287 0.122 0.000 1.001 77 K CB 0.060 32.608 32.500 0.080 0.000 0.946 77 K HN -0.075 nan 8.250 nan 0.000 0.473 78 F N 5.638 125.603 119.950 0.025 0.000 2.872 78 F HA 0.205 4.734 4.527 0.003 0.000 0.363 78 F C -2.143 173.636 175.800 -0.035 0.000 1.357 78 F CA -1.781 56.290 58.000 0.118 0.000 1.174 78 F CB 1.450 40.498 39.000 0.081 0.000 1.860 78 F HN 0.388 nan 8.300 nan 0.000 0.615 79 P HA 0.207 nan 4.420 nan 0.000 0.218 79 P C -1.153 175.610 177.300 -0.895 0.000 1.793 79 P CA 0.281 63.047 63.100 -0.557 0.000 0.941 79 P CB -0.522 30.886 31.700 -0.487 0.000 1.919 80 F N -0.674 119.165 119.950 -0.185 0.000 2.565 80 F HA 0.490 5.020 4.527 0.005 0.000 0.313 80 F C 0.521 176.456 175.800 0.225 0.000 1.091 80 F CA -0.526 57.418 58.000 -0.094 0.000 0.915 80 F CB 2.141 40.880 39.000 -0.436 0.000 1.208 80 F HN -0.289 nan 8.300 nan 0.000 0.453 81 T N 1.974 116.776 114.554 0.413 0.000 2.881 81 T HA 0.304 4.656 4.350 0.004 0.000 0.290 81 T C -0.602 174.196 174.700 0.163 0.000 1.000 81 T CA -1.105 61.183 62.100 0.314 0.000 0.978 81 T CB 1.438 70.418 68.868 0.186 0.000 0.997 81 T HN 0.365 nan 8.240 nan 0.000 0.443 82 K N 1.347 121.754 120.400 0.011 0.000 2.489 82 K HA 0.325 4.647 4.320 0.004 0.000 0.278 82 K C 1.374 177.929 176.600 -0.074 0.000 1.000 82 K CA 1.098 57.267 56.287 -0.196 0.000 1.012 82 K CB 0.192 32.553 32.500 -0.232 0.000 0.903 82 K HN 0.975 nan 8.250 nan 0.000 0.485 83 G N 2.261 111.002 108.800 -0.098 0.000 2.199 83 G HA2 -0.214 3.748 3.960 0.004 0.000 0.254 83 G HA3 -0.214 3.748 3.960 0.004 0.000 0.254 83 G C -0.288 174.597 174.900 -0.025 0.000 0.982 83 G CA 0.185 45.250 45.100 -0.058 0.000 0.632 83 G HN 0.630 nan 8.290 nan 0.000 0.529 84 D N -0.122 120.288 120.400 0.016 0.000 2.299 84 D HA 0.514 5.157 4.640 0.004 0.000 0.243 84 D C 0.360 176.709 176.300 0.081 0.000 0.982 84 D CA -0.590 53.461 54.000 0.085 0.000 0.924 84 D CB 0.514 41.394 40.800 0.132 0.000 1.238 84 D HN 0.292 nan 8.370 nan 0.000 0.484 85 H N 0.408 119.511 119.070 0.055 0.000 2.771 85 H HA 0.257 4.815 4.556 0.004 0.000 0.364 85 H C -0.220 175.194 175.328 0.143 0.000 1.133 85 H CA 0.396 56.456 56.048 0.019 0.000 1.423 85 H CB 0.562 30.312 29.762 -0.019 0.000 1.425 85 H HN 0.330 nan 8.280 nan 0.000 0.606 86 F N -0.553 119.482 119.950 0.142 0.000 2.629 86 F HA 0.495 5.024 4.527 0.004 0.000 0.316 86 F C -0.988 174.893 175.800 0.135 0.000 1.081 86 F CA -1.101 56.995 58.000 0.160 0.000 0.954 86 F CB 1.830 41.006 39.000 0.293 0.000 1.337 86 F HN 0.395 nan 8.300 nan 0.000 0.474 87 Q N 0.870 120.844 119.800 0.290 0.000 2.345 87 Q HA 0.676 5.018 4.340 0.004 0.000 0.275 87 Q C -1.938 174.235 176.000 0.288 0.000 1.063 87 Q CA -0.632 55.262 55.803 0.151 0.000 0.819 87 Q CB 2.819 31.660 28.738 0.171 0.000 1.356 87 Q HN 0.942 nan 8.270 nan 0.000 0.418 88 T N 1.944 116.633 114.554 0.225 0.000 2.912 88 T HA 0.527 4.880 4.350 0.004 0.000 0.299 88 T C -1.163 173.628 174.700 0.151 0.000 1.052 88 T CA -0.472 61.772 62.100 0.240 0.000 0.996 88 T CB 1.885 70.932 68.868 0.298 0.000 1.070 88 T HN 0.503 nan 8.240 nan 0.000 0.465 89 T N 2.896 117.546 114.554 0.160 0.000 2.841 89 T HA 0.704 5.057 4.350 0.004 0.000 0.283 89 T C -0.589 174.233 174.700 0.202 0.000 1.000 89 T CA -0.483 61.709 62.100 0.153 0.000 0.977 89 T CB 0.650 69.606 68.868 0.148 0.000 0.979 89 T HN 0.426 nan 8.240 nan 0.000 0.446 90 I N 3.022 123.737 120.570 0.240 0.000 2.498 90 I HA 0.565 4.738 4.170 0.004 0.000 0.290 90 I C 0.278 176.735 176.117 0.567 0.000 1.032 90 I CA -0.679 60.855 61.300 0.391 0.000 1.073 90 I CB 2.399 40.642 38.000 0.405 0.000 1.251 90 I HN 0.717 nan 8.210 nan 0.000 0.426 91 T N 2.033 116.940 114.554 0.588 0.000 2.838 91 T HA 0.851 5.204 4.350 0.004 0.000 0.292 91 T C -0.821 174.226 174.700 0.578 0.000 1.113 91 T CA -0.768 61.661 62.100 0.548 0.000 1.008 91 T CB 2.265 71.314 68.868 0.302 0.000 1.259 91 T HN 0.478 nan 8.240 nan 0.000 0.520 92 F N -0.848 119.226 119.950 0.208 0.000 2.693 92 F HA 0.785 5.314 4.527 0.004 0.000 0.309 92 F C -1.458 174.355 175.800 0.021 0.000 1.129 92 F CA -1.135 56.894 58.000 0.048 0.000 0.948 92 F CB 0.790 39.591 39.000 -0.331 0.000 1.315 92 F HN 0.821 nan 8.300 nan 0.000 0.447 93 D N -1.093 119.384 120.400 0.127 0.000 2.723 93 D HA 0.336 4.979 4.640 0.004 0.000 0.247 93 D C 0.856 177.194 176.300 0.063 0.000 1.134 93 D CA 0.165 54.182 54.000 0.028 0.000 1.099 93 D CB 0.237 41.093 40.800 0.095 0.000 1.287 93 D HN 0.661 nan 8.370 nan 0.000 0.634 94 T N -3.790 110.737 114.554 -0.044 0.000 3.035 94 T HA -0.047 4.306 4.350 0.004 0.000 0.268 94 T C 1.020 175.485 174.700 -0.392 0.000 1.109 94 T CA 1.219 63.194 62.100 -0.209 0.000 1.119 94 T CB -0.584 68.100 68.868 -0.306 0.000 0.900 94 T HN 0.452 nan 8.240 nan 0.000 0.503 95 H N 0.167 119.218 119.070 -0.032 0.000 2.639 95 H HA 0.344 4.902 4.556 0.005 0.000 0.267 95 H C 0.075 175.328 175.328 -0.126 0.000 0.958 95 H CA 0.487 56.497 56.048 -0.062 0.000 1.221 95 H CB 0.857 30.600 29.762 -0.031 0.000 1.446 95 H HN 0.270 nan 8.280 nan 0.000 0.512 96 T N 0.182 114.682 114.554 -0.090 0.000 2.952 96 T HA 0.293 4.645 4.350 0.004 0.000 0.305 96 T C -1.118 173.384 174.700 -0.331 0.000 1.064 96 T CA -0.718 61.226 62.100 -0.260 0.000 1.008 96 T CB 1.509 70.072 68.868 -0.507 0.000 1.078 96 T HN -0.099 nan 8.240 nan 0.000 0.459 97 F N 2.115 122.001 119.950 -0.107 0.000 2.411 97 F HA 0.474 5.003 4.527 0.004 0.000 0.350 97 F C -0.166 175.567 175.800 -0.112 0.000 1.114 97 F CA -0.643 57.378 58.000 0.035 0.000 1.135 97 F CB 0.700 39.776 39.000 0.125 0.000 1.120 97 F HN 0.516 nan 8.300 nan 0.000 0.495 98 Y N 4.386 124.915 120.300 0.383 0.000 2.369 98 Y HA 0.539 5.091 4.550 0.003 0.000 0.337 98 Y C -0.211 175.842 175.900 0.256 0.000 0.961 98 Y CA -0.652 57.606 58.100 0.263 0.000 1.186 98 Y CB 0.861 39.440 38.460 0.197 0.000 1.139 98 Y HN 0.347 nan 8.280 nan 0.000 0.494 99 I N 3.339 124.103 120.570 0.323 0.000 2.404 99 I HA 0.321 4.493 4.170 0.004 0.000 0.293 99 I C -0.543 175.695 176.117 0.202 0.000 0.992 99 I CA -0.680 60.761 61.300 0.235 0.000 1.149 99 I CB 1.856 39.943 38.000 0.145 0.000 1.315 99 I HN 0.499 nan 8.210 nan 0.000 0.446 100 Q N 6.158 126.070 119.800 0.186 0.000 2.331 100 Q HA 0.611 4.954 4.340 0.004 0.000 0.267 100 Q C -1.380 174.710 176.000 0.149 0.000 1.006 100 Q CA -0.617 55.277 55.803 0.151 0.000 0.818 100 Q CB 1.606 30.426 28.738 0.137 0.000 1.276 100 Q HN 0.600 nan 8.270 nan 0.000 0.450 101 L N 1.405 122.703 121.223 0.125 0.000 2.488 101 L HA 0.333 4.675 4.340 0.004 0.000 0.249 101 L C 1.338 178.250 176.870 0.070 0.000 1.151 101 L CA -0.499 54.416 54.840 0.124 0.000 0.806 101 L CB 0.856 42.949 42.059 0.057 0.000 1.261 101 L HN 0.764 nan 8.230 nan 0.000 0.484 102 S N 0.543 116.250 115.700 0.011 0.000 2.400 102 S HA -0.145 4.328 4.470 0.004 0.000 0.232 102 S C 1.238 175.826 174.600 -0.019 0.000 1.025 102 S CA 1.588 59.795 58.200 0.012 0.000 0.993 102 S CB -0.462 62.716 63.200 -0.036 0.000 0.808 102 S HN 0.795 nan 8.310 nan 0.000 0.478 103 N N 0.448 119.110 118.700 -0.063 0.000 2.270 103 N HA 0.203 4.946 4.740 0.004 0.000 0.198 103 N C 1.039 176.546 175.510 -0.005 0.000 1.117 103 N CA 0.793 53.820 53.050 -0.039 0.000 0.845 103 N CB -0.076 38.370 38.487 -0.069 0.000 0.980 103 N HN 0.412 nan 8.380 nan 0.000 0.486 104 G N -0.135 108.673 108.800 0.015 0.000 2.217 104 G HA2 -0.294 3.669 3.960 0.004 0.000 0.246 104 G HA3 -0.294 3.669 3.960 0.004 0.000 0.246 104 G C -0.172 174.751 174.900 0.039 0.000 0.990 104 G CA 0.126 45.246 45.100 0.033 0.000 0.627 104 G HN 0.475 nan 8.290 nan 0.000 0.522 105 E N 1.147 121.364 120.200 0.028 0.000 2.422 105 E HA 0.452 4.805 4.350 0.004 0.000 0.260 105 E C 0.752 177.392 176.600 0.066 0.000 1.108 105 E CA 0.880 57.304 56.400 0.040 0.000 0.943 105 E CB 0.534 30.250 29.700 0.027 0.000 0.961 105 E HN 0.512 nan 8.360 nan 0.000 0.443 106 T N -2.142 112.461 114.554 0.080 0.000 2.907 106 T HA 0.624 4.977 4.350 0.004 0.000 0.292 106 T C -0.629 174.137 174.700 0.111 0.000 1.043 106 T CA -0.866 61.302 62.100 0.112 0.000 1.003 106 T CB 1.410 70.362 68.868 0.139 0.000 1.084 106 T HN 0.148 nan 8.240 nan 0.000 0.483 107 V N 1.354 121.343 119.914 0.125 0.000 2.876 107 V HA 0.684 4.807 4.120 0.004 0.000 0.312 107 V C -0.864 175.317 176.094 0.145 0.000 1.085 107 V CA -0.882 61.484 62.300 0.110 0.000 0.945 107 V CB 2.070 33.932 31.823 0.065 0.000 1.017 107 V HN 1.024 nan 8.190 nan 0.000 0.428 108 E N 2.348 122.629 120.200 0.135 0.000 2.244 108 E HA 0.759 5.112 4.350 0.004 0.000 0.266 108 E C -1.479 175.232 176.600 0.186 0.000 0.914 108 E CA -0.394 56.074 56.400 0.113 0.000 0.794 108 E CB 2.657 32.380 29.700 0.039 0.000 1.210 108 E HN 0.503 nan 8.360 nan 0.000 0.414 109 F N 2.654 122.618 119.950 0.022 0.000 2.608 109 F HA 0.517 5.046 4.527 0.004 0.000 0.309 109 F C -2.680 173.204 175.800 0.140 0.000 1.103 109 F CA -2.358 55.680 58.000 0.063 0.000 0.954 109 F CB 1.933 40.949 39.000 0.028 0.000 1.267 109 F HN 0.258 nan 8.300 nan 0.000 0.444 110 P HA 0.078 nan 4.420 nan 0.000 0.275 110 P C -1.333 175.905 177.300 -0.104 0.000 1.228 110 P CA -0.110 62.798 63.100 -0.319 0.000 0.786 110 P CB 0.775 32.252 31.700 -0.370 0.000 0.927 111 N N 2.243 120.919 118.700 -0.040 0.000 2.555 111 N HA 0.074 4.816 4.740 0.004 0.000 0.244 111 N C 1.160 176.676 175.510 0.010 0.000 1.114 111 N CA -0.464 52.574 53.050 -0.019 0.000 0.963 111 N CB 0.109 38.414 38.487 -0.302 0.000 1.276 111 N HN 0.204 nan 8.380 nan 0.000 0.510 112 R N 1.883 122.429 120.500 0.076 0.000 2.115 112 R HA -0.046 4.297 4.340 0.004 0.000 0.230 112 R C 0.976 177.298 176.300 0.037 0.000 1.111 112 R CA 1.201 57.320 56.100 0.032 0.000 0.976 112 R CB -0.029 30.300 30.300 0.049 0.000 0.870 112 R HN 0.650 nan 8.270 nan 0.000 0.445 113 N N 0.401 119.140 118.700 0.064 0.000 2.422 113 N HA -0.001 4.742 4.740 0.004 0.000 0.181 113 N C -0.335 175.166 175.510 -0.015 0.000 1.080 113 N CA -0.069 53.002 53.050 0.036 0.000 0.893 113 N CB 0.420 38.948 38.487 0.069 0.000 0.973 113 N HN -0.074 nan 8.380 nan 0.000 0.456 114 K N 1.371 121.740 120.400 -0.052 0.000 3.129 114 K HA -0.122 4.200 4.320 0.004 0.000 0.273 114 K C -1.205 175.323 176.600 -0.120 0.000 1.123 114 K CA 0.677 56.884 56.287 -0.132 0.000 0.800 114 K CB -1.789 30.621 32.500 -0.149 0.000 1.238 114 K HN 0.363 nan 8.250 nan 0.000 0.492 115 D N 0.197 120.534 120.400 -0.105 0.000 2.399 115 D HA 0.181 4.824 4.640 0.004 0.000 0.241 115 D C 1.152 177.295 176.300 -0.262 0.000 1.133 115 D CA 0.636 54.499 54.000 -0.228 0.000 0.890 115 D CB 0.965 41.543 40.800 -0.370 0.000 1.201 115 D HN 0.311 nan 8.370 nan 0.000 0.432 116 A N 0.666 123.337 122.820 -0.248 0.000 2.390 116 A HA 0.528 4.851 4.320 0.004 0.000 0.232 116 A C 0.394 177.911 177.584 -0.112 0.000 1.233 116 A CA 0.386 52.375 52.037 -0.079 0.000 0.907 116 A CB 0.422 19.377 19.000 -0.075 0.000 0.967 116 A HN 0.577 nan 8.150 nan 0.000 0.512 117 A N -0.946 121.562 122.820 -0.521 0.000 2.599 117 A HA 0.683 5.005 4.320 0.004 0.000 0.294 117 A C -1.733 175.311 177.584 -0.900 0.000 1.055 117 A CA -0.474 51.282 52.037 -0.469 0.000 0.683 117 A CB 0.599 19.514 19.000 -0.142 0.000 1.278 117 A HN 0.335 nan 8.150 nan 0.000 0.412 118 F N 1.036 121.034 119.950 0.081 0.000 2.556 118 F HA 0.476 5.006 4.527 0.004 0.000 0.314 118 F C 0.830 176.725 175.800 0.159 0.000 1.106 118 F CA -0.824 57.230 58.000 0.090 0.000 0.911 118 F CB 2.404 41.465 39.000 0.101 0.000 1.190 118 F HN 0.542 nan 8.300 nan 0.000 0.448 119 N N 1.823 120.686 118.700 0.271 0.000 2.270 119 N HA 0.166 4.908 4.740 0.004 0.000 0.198 119 N C -0.974 174.657 175.510 0.201 0.000 1.117 119 N CA 0.320 53.491 53.050 0.201 0.000 0.845 119 N CB 0.888 39.447 38.487 0.120 0.000 0.980 119 N HN 0.421 nan 8.380 nan 0.000 0.486 120 L N 0.634 122.004 121.223 0.244 0.000 2.464 120 L HA 0.556 4.898 4.340 0.004 0.000 0.266 120 L C -1.616 175.387 176.870 0.222 0.000 0.965 120 L CA -0.504 54.461 54.840 0.207 0.000 0.833 120 L CB 1.883 44.055 42.059 0.189 0.000 1.296 120 L HN -0.157 nan 8.230 nan 0.000 0.405 121 I N 5.864 126.552 120.570 0.196 0.000 2.436 121 I HA 0.568 4.740 4.170 0.004 0.000 0.289 121 I C -1.290 174.950 176.117 0.206 0.000 1.010 121 I CA -0.577 60.804 61.300 0.136 0.000 1.098 121 I CB 1.762 39.804 38.000 0.070 0.000 1.266 121 I HN 0.700 nan 8.210 nan 0.000 0.434 122 Y N 5.039 125.354 120.300 0.025 0.000 2.571 122 Y HA 0.756 5.309 4.550 0.005 0.000 0.341 122 Y C -1.946 173.982 175.900 0.046 0.000 1.076 122 Y CA -1.357 56.761 58.100 0.031 0.000 1.029 122 Y CB 1.306 39.785 38.460 0.032 0.000 1.308 122 Y HN 0.463 nan 8.280 nan 0.000 0.461 123 L N 3.132 124.490 121.223 0.224 0.000 2.317 123 L HA 1.011 5.353 4.340 0.004 0.000 0.281 123 L C -0.865 176.168 176.870 0.271 0.000 1.024 123 L CA -0.637 54.303 54.840 0.167 0.000 0.810 123 L CB 1.423 43.569 42.059 0.144 0.000 1.240 123 L HN 1.051 nan 8.230 nan 0.000 0.427 124 A N 3.099 126.061 122.820 0.236 0.000 2.515 124 A HA 0.942 5.264 4.320 0.004 0.000 0.296 124 A C 0.024 177.721 177.584 0.188 0.000 1.094 124 A CA 0.062 52.246 52.037 0.245 0.000 0.718 124 A CB 1.308 20.516 19.000 0.347 0.000 1.307 124 A HN 1.473 nan 8.150 nan 0.000 0.408 125 G N 0.293 109.179 108.800 0.142 0.000 2.508 125 G HA2 -0.058 3.904 3.960 0.004 0.000 0.220 125 G HA3 -0.058 3.904 3.960 0.004 0.000 0.220 125 G C -0.800 174.164 174.900 0.105 0.000 1.287 125 G CA 0.083 45.258 45.100 0.124 0.000 0.916 125 G HN 0.821 nan 8.290 nan 0.000 0.574 126 D N 2.486 122.962 120.400 0.127 0.000 2.896 126 D HA 0.602 5.245 4.640 0.004 0.000 0.240 126 D C 0.688 176.944 176.300 -0.073 0.000 1.193 126 D CA 1.271 55.293 54.000 0.037 0.000 0.983 126 D CB 0.144 40.968 40.800 0.040 0.000 1.074 126 D HN 1.069 nan 8.370 nan 0.000 0.496 127 A N 0.927 123.662 122.820 -0.141 0.000 2.536 127 A HA 0.808 5.131 4.320 0.004 0.000 0.293 127 A C -0.969 176.499 177.584 -0.193 0.000 1.119 127 A CA -1.036 50.800 52.037 -0.336 0.000 0.654 127 A CB 1.763 20.186 19.000 -0.961 0.000 1.291 127 A HN 0.239 nan 8.150 nan 0.000 0.439 128 R N 0.050 120.432 120.500 -0.195 0.000 2.771 128 R HA 0.800 5.143 4.340 0.004 0.000 0.274 128 R C -1.712 174.500 176.300 -0.147 0.000 0.987 128 R CA -0.779 55.245 56.100 -0.127 0.000 0.908 128 R CB 1.164 31.395 30.300 -0.114 0.000 1.213 128 R HN 0.537 nan 8.270 nan 0.000 0.468 129 L N 1.371 122.529 121.223 -0.108 0.000 2.357 129 L HA 0.376 4.719 4.340 0.004 0.000 0.273 129 L C 1.040 177.829 176.870 -0.134 0.000 1.080 129 L CA -0.397 54.350 54.840 -0.155 0.000 0.803 129 L CB 2.023 44.022 42.059 -0.099 0.000 1.174 129 L HN 1.059 nan 8.230 nan 0.000 0.443 130 T N -1.769 112.691 114.554 -0.157 0.000 2.955 130 T HA 0.240 4.592 4.350 0.004 0.000 0.251 130 T C -0.092 174.680 174.700 0.121 0.000 1.002 130 T CA -0.148 61.943 62.100 -0.014 0.000 0.970 130 T CB 0.255 69.156 68.868 0.055 0.000 1.091 130 T HN 0.409 nan 8.240 nan 0.000 0.495 131 F N -0.371 119.532 119.950 -0.078 0.000 2.713 131 F HA 0.841 5.370 4.527 0.004 0.000 0.311 131 F C -2.046 173.728 175.800 -0.044 0.000 1.141 131 F CA -1.665 56.306 58.000 -0.049 0.000 0.939 131 F CB 1.825 40.799 39.000 -0.044 0.000 1.325 131 F HN -0.023 nan 8.300 nan 0.000 0.453 132 V N 2.018 122.019 119.914 0.145 0.000 2.851 132 V HA 0.661 4.784 4.120 0.004 0.000 0.307 132 V C -1.551 174.639 176.094 0.159 0.000 1.129 132 V CA -0.683 61.625 62.300 0.013 0.000 0.932 132 V CB 2.428 34.230 31.823 -0.035 0.000 1.024 132 V HN 0.938 nan 8.190 nan 0.000 0.426 133 R N 5.305 125.881 120.500 0.128 0.000 2.409 133 R HA 0.642 4.985 4.340 0.004 0.000 0.313 133 R C -1.634 174.681 176.300 0.025 0.000 0.953 133 R CA -0.737 55.425 56.100 0.103 0.000 0.849 133 R CB 2.010 32.396 30.300 0.143 0.000 1.171 133 R HN 0.525 nan 8.270 nan 0.000 0.458 134 L N 3.738 124.967 121.223 0.011 0.000 2.372 134 L HA 0.410 4.753 4.340 0.004 0.000 0.273 134 L C -0.683 176.211 176.870 0.040 0.000 0.989 134 L CA 0.118 54.942 54.840 -0.027 0.000 0.841 134 L CB 0.933 42.958 42.059 -0.056 0.000 1.225 134 L HN 0.819 nan 8.230 nan 0.000 0.414 135 E N 0.000 120.241 120.200 0.068 0.000 2.725 135 E HA 0.000 4.353 4.350 0.004 0.000 0.291 135 E CA 0.000 56.448 56.400 0.081 0.000 0.976 135 E CB 0.000 29.736 29.700 0.060 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440