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 3it8_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNRRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLLFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.299 176.300 -0.001 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 T N 5.449 120.002 114.554 -0.002 0.000 2.751 7 T HA 0.177 4.474 4.350 -0.088 0.000 0.290 7 T C -1.393 173.305 174.700 -0.002 0.000 0.919 7 T CA -0.606 61.494 62.100 -0.001 0.000 1.136 7 T CB 0.862 69.729 68.868 -0.002 0.000 0.875 7 T HN 0.323 nan 8.240 nan 0.000 0.532 8 P HA -0.158 nan 4.420 nan 0.000 0.217 8 P C 1.213 178.512 177.300 -0.002 0.000 1.148 8 P CA 1.417 64.517 63.100 0.000 0.000 0.834 8 P CB 0.266 31.968 31.700 0.004 0.000 0.783 9 S N -5.432 110.267 115.700 -0.003 0.000 1.660 9 S HA -0.052 4.365 4.470 -0.088 0.000 0.105 9 S C 0.760 175.356 174.600 -0.006 0.000 0.494 9 S CA 0.623 58.820 58.200 -0.006 0.000 1.581 9 S CB -1.072 62.123 63.200 -0.008 0.000 0.827 9 S HN 0.126 nan 8.310 nan 0.000 0.258 10 D N 0.947 121.345 120.400 -0.004 0.000 1.946 10 D HA -0.123 4.464 4.640 -0.088 0.000 0.180 10 D C -0.367 175.930 176.300 -0.005 0.000 0.971 10 D CA 1.497 55.495 54.000 -0.003 0.000 1.012 10 D CB -1.559 39.237 40.800 -0.006 0.000 1.219 10 D HN 0.723 nan 8.370 nan 0.000 0.592 11 K N 2.191 122.585 120.400 -0.011 0.000 2.322 11 K HA 0.377 4.644 4.320 -0.088 0.000 0.283 11 K C -2.328 174.271 176.600 -0.001 0.000 1.042 11 K CA -1.217 55.057 56.287 -0.020 0.000 0.958 11 K CB 0.900 33.379 32.500 -0.034 0.000 0.984 11 K HN 0.158 nan 8.250 nan 0.000 0.473 12 P HA -0.014 nan 4.420 nan 0.000 0.267 12 P C -0.756 176.585 177.300 0.068 0.000 1.205 12 P CA -0.026 63.110 63.100 0.060 0.000 0.765 12 P CB 0.994 32.774 31.700 0.133 0.000 0.828 13 V N 1.809 121.755 119.914 0.054 0.000 3.216 13 V HA 0.840 4.907 4.120 -0.088 0.000 0.302 13 V C -1.881 174.222 176.094 0.016 0.000 1.286 13 V CA -0.721 61.609 62.300 0.050 0.000 1.048 13 V CB 2.227 34.077 31.823 0.045 0.000 1.081 13 V HN 0.811 nan 8.190 nan 0.000 0.442 14 A N 2.678 125.495 122.820 -0.004 0.000 2.565 14 A HA 0.747 5.015 4.320 -0.088 0.000 0.298 14 A C -1.829 175.723 177.584 -0.053 0.000 1.062 14 A CA -0.180 51.822 52.037 -0.060 0.000 0.723 14 A CB 1.310 20.208 19.000 -0.170 0.000 1.282 14 A HN 1.744 nan 8.150 nan 0.000 0.400 15 H N 1.100 120.109 119.070 -0.102 0.000 3.036 15 H HA 0.549 5.053 4.556 -0.087 0.000 0.295 15 H C -0.719 174.586 175.328 -0.037 0.000 1.124 15 H CA -0.141 55.871 56.048 -0.060 0.000 1.507 15 H CB 1.089 30.888 29.762 0.062 0.000 1.591 15 H HN 1.052 nan 8.280 nan 0.000 0.510 16 V N 2.645 122.355 119.914 -0.340 0.000 2.713 16 V HA 0.752 4.819 4.120 -0.088 0.000 0.307 16 V C -0.480 175.602 176.094 -0.019 0.000 1.052 16 V CA -0.725 61.497 62.300 -0.130 0.000 0.967 16 V CB 1.499 33.264 31.823 -0.096 0.000 1.019 16 V HN 0.444 nan 8.190 nan 0.000 0.459 17 V N 2.316 122.372 119.914 0.236 0.000 3.074 17 V HA 0.902 4.970 4.120 -0.088 0.000 0.314 17 V C 0.554 176.923 176.094 0.458 0.000 1.117 17 V CA -0.177 62.348 62.300 0.376 0.000 1.014 17 V CB 2.118 34.087 31.823 0.243 0.000 1.057 17 V HN 1.601 nan 8.190 nan 0.000 0.438 18 A N 3.307 126.336 122.820 0.349 0.000 2.440 18 A HA 0.333 4.600 4.320 -0.088 0.000 0.251 18 A C 0.217 177.761 177.584 -0.066 0.000 1.089 18 A CA -0.008 52.054 52.037 0.042 0.000 0.779 18 A CB -0.279 18.739 19.000 0.030 0.000 1.022 18 A HN 0.933 nan 8.150 nan 0.000 0.492 19 N N 2.749 121.341 118.700 -0.180 0.000 2.411 19 N HA 0.246 4.933 4.740 -0.088 0.000 0.259 19 N C -1.906 173.220 175.510 -0.641 0.000 1.103 19 N CA -1.740 51.149 53.050 -0.267 0.000 0.954 19 N CB 1.027 39.406 38.487 -0.179 0.000 1.085 19 N HN 0.263 nan 8.380 nan 0.000 0.485 20 P HA -0.048 nan 4.420 nan 0.000 0.225 20 P C 0.664 177.553 177.300 -0.685 0.000 1.156 20 P CA 0.646 63.025 63.100 -1.201 0.000 0.787 20 P CB 0.293 31.644 31.700 -0.581 0.000 0.802 21 Q N 0.080 119.653 119.800 -0.379 0.000 2.482 21 Q HA 0.193 4.481 4.340 -0.088 0.000 0.209 21 Q C 0.428 176.335 176.000 -0.155 0.000 0.961 21 Q CA 0.088 55.770 55.803 -0.202 0.000 0.945 21 Q CB -0.852 27.806 28.738 -0.132 0.000 1.012 21 Q HN 0.036 nan 8.270 nan 0.000 0.515 22 A N 1.148 123.847 122.820 -0.202 0.000 3.215 22 A HA 0.283 4.551 4.320 -0.088 0.000 0.320 22 A C -0.475 177.128 177.584 0.032 0.000 1.084 22 A CA -0.697 51.290 52.037 -0.085 0.000 0.969 22 A CB -0.474 18.471 19.000 -0.092 0.000 1.064 22 A HN 0.460 nan 8.150 nan 0.000 0.513 23 E N 0.010 120.260 120.200 0.083 0.000 2.508 23 E HA 0.275 4.572 4.350 -0.088 0.000 0.266 23 E C 1.037 177.696 176.600 0.098 0.000 1.010 23 E CA 0.323 56.841 56.400 0.197 0.000 0.955 23 E CB 0.226 29.990 29.700 0.107 0.000 0.946 23 E HN 1.232 nan 8.360 nan 0.000 0.454 24 G N 2.239 111.075 108.800 0.060 0.000 2.245 24 G HA2 -0.349 3.558 3.960 -0.088 0.000 0.264 24 G HA3 -0.349 3.558 3.960 -0.088 0.000 0.264 24 G C 0.053 174.938 174.900 -0.025 0.000 0.985 24 G CA 0.874 45.962 45.100 -0.020 0.000 0.625 24 G HN 0.903 nan 8.290 nan 0.000 0.536 25 Q N -1.433 118.376 119.800 0.015 0.000 2.605 25 Q HA 0.810 5.098 4.340 -0.088 0.000 0.296 25 Q C -1.143 174.838 176.000 -0.032 0.000 1.056 25 Q CA -1.352 54.435 55.803 -0.027 0.000 0.778 25 Q CB 1.925 30.640 28.738 -0.038 0.000 1.497 25 Q HN 0.612 nan 8.270 nan 0.000 0.443 26 L N 1.764 122.898 121.223 -0.149 0.000 2.356 26 L HA 0.354 4.642 4.340 -0.088 0.000 0.264 26 L C -1.130 175.448 176.870 -0.486 0.000 1.029 26 L CA 0.047 54.689 54.840 -0.330 0.000 0.897 26 L CB 1.198 43.001 42.059 -0.426 0.000 1.256 26 L HN 0.737 nan 8.230 nan 0.000 0.444 27 Q N 3.880 123.447 119.800 -0.388 0.000 2.307 27 Q HA 0.324 4.612 4.340 -0.088 0.000 0.262 27 Q C -1.586 174.236 176.000 -0.297 0.000 0.961 27 Q CA -0.623 54.996 55.803 -0.306 0.000 0.882 27 Q CB 0.903 29.559 28.738 -0.136 0.000 1.264 27 Q HN 0.664 nan 8.270 nan 0.000 0.446 28 W N 4.851 126.177 121.300 0.043 0.000 2.315 28 W HA 0.438 5.042 4.660 -0.094 0.000 0.316 28 W C -0.860 175.673 176.519 0.024 0.000 1.211 28 W CA -0.713 56.663 57.345 0.052 0.000 1.201 28 W CB 0.672 30.194 29.460 0.103 0.000 1.184 28 W HN 0.433 nan 8.180 nan 0.000 0.544 29 L N 1.308 122.696 121.223 0.274 0.000 2.350 29 L HA 0.475 4.762 4.340 -0.088 0.000 0.260 29 L C 0.356 177.302 176.870 0.126 0.000 1.015 29 L CA -1.058 53.870 54.840 0.147 0.000 0.821 29 L CB 1.468 43.574 42.059 0.078 0.000 1.370 29 L HN 0.592 nan 8.230 nan 0.000 0.416 30 N N -0.756 117.992 118.700 0.081 0.000 2.159 30 N HA 0.062 4.750 4.740 -0.088 0.000 0.217 30 N C 0.289 175.831 175.510 0.053 0.000 1.223 30 N CA -0.597 52.490 53.050 0.062 0.000 0.896 30 N CB 0.334 38.844 38.487 0.038 0.000 1.064 30 N HN 0.664 nan 8.380 nan 0.000 0.518 31 R N 0.677 121.205 120.500 0.047 0.000 4.263 31 R HA 0.354 4.641 4.340 -0.088 0.000 0.248 31 R C -0.436 175.885 176.300 0.035 0.000 1.796 31 R CA -0.513 55.607 56.100 0.034 0.000 1.518 31 R CB -0.148 30.166 30.300 0.024 0.000 1.342 31 R HN 0.003 nan 8.270 nan 0.000 0.706 32 R N -0.238 120.291 120.500 0.047 0.000 2.905 32 R HA 0.469 4.756 4.340 -0.088 0.000 0.260 32 R C 0.787 177.118 176.300 0.051 0.000 1.086 32 R CA -0.430 55.698 56.100 0.047 0.000 0.978 32 R CB 0.493 30.828 30.300 0.059 0.000 1.215 32 R HN 0.137 nan 8.270 nan 0.000 0.480 33 A N 1.412 124.259 122.820 0.045 0.000 2.127 33 A HA -0.248 4.019 4.320 -0.088 0.000 0.225 33 A C 0.554 178.164 177.584 0.044 0.000 1.543 33 A CA 1.933 53.994 52.037 0.040 0.000 0.873 33 A CB -0.596 18.427 19.000 0.039 0.000 0.808 33 A HN 0.669 nan 8.150 nan 0.000 0.510 34 N N 0.374 119.108 118.700 0.057 0.000 3.170 34 N HA 0.513 5.200 4.740 -0.088 0.000 0.305 34 N C -0.501 175.073 175.510 0.107 0.000 1.499 34 N CA 0.660 53.739 53.050 0.049 0.000 1.110 34 N CB 0.670 39.164 38.487 0.013 0.000 1.390 34 N HN 0.623 nan 8.380 nan 0.000 0.508 35 A N 0.688 123.581 122.820 0.120 0.000 2.346 35 A HA 0.914 5.181 4.320 -0.088 0.000 0.313 35 A C -0.582 177.073 177.584 0.117 0.000 1.140 35 A CA -0.453 51.691 52.037 0.178 0.000 0.826 35 A CB 1.392 20.476 19.000 0.140 0.000 1.332 35 A HN 0.320 nan 8.150 nan 0.000 0.457 36 L N -0.337 120.959 121.223 0.121 0.000 2.466 36 L HA 0.649 4.936 4.340 -0.088 0.000 0.258 36 L C -1.621 175.267 176.870 0.031 0.000 0.973 36 L CA -0.640 54.242 54.840 0.070 0.000 0.826 36 L CB 2.454 44.559 42.059 0.077 0.000 1.372 36 L HN 0.595 nan 8.230 nan 0.000 0.409 37 L N 2.666 123.899 121.223 0.015 0.000 2.491 37 L HA 0.758 5.045 4.340 -0.088 0.000 0.260 37 L C -1.128 175.744 176.870 0.003 0.000 1.200 37 L CA 0.253 55.089 54.840 -0.006 0.000 0.882 37 L CB 1.013 43.068 42.059 -0.007 0.000 1.058 37 L HN 0.691 nan 8.230 nan 0.000 0.487 38 A N 1.905 124.729 122.820 0.006 0.000 2.530 38 A HA 0.764 5.032 4.320 -0.088 0.000 0.288 38 A C -0.017 177.576 177.584 0.015 0.000 1.172 38 A CA -0.341 51.703 52.037 0.010 0.000 0.733 38 A CB 1.073 20.081 19.000 0.013 0.000 1.320 38 A HN 0.546 nan 8.150 nan 0.000 0.419 39 N N -0.578 118.131 118.700 0.014 0.000 2.727 39 N HA -0.223 4.465 4.740 -0.088 0.000 0.249 39 N C 0.934 176.459 175.510 0.025 0.000 1.048 39 N CA 2.523 55.583 53.050 0.018 0.000 0.714 39 N CB -1.265 37.233 38.487 0.018 0.000 0.959 39 N HN 2.213 nan 8.380 nan 0.000 0.544 40 G N -2.121 106.690 108.800 0.019 0.000 2.313 40 G HA2 -0.273 3.635 3.960 -0.088 0.000 0.215 40 G HA3 -0.273 3.635 3.960 -0.088 0.000 0.215 40 G C 0.096 175.005 174.900 0.014 0.000 1.023 40 G CA 0.345 45.457 45.100 0.021 0.000 0.626 40 G HN 1.138 nan 8.290 nan 0.000 0.503 41 V N 1.812 121.734 119.914 0.013 0.000 2.655 41 V HA 0.641 4.709 4.120 -0.088 0.000 0.300 41 V C 0.070 176.149 176.094 -0.026 0.000 1.044 41 V CA 0.330 62.622 62.300 -0.014 0.000 1.095 41 V CB 1.127 32.933 31.823 -0.029 0.000 0.952 41 V HN 0.474 nan 8.190 nan 0.000 0.485 42 E N 5.009 125.189 120.200 -0.034 0.000 2.221 42 E HA 0.561 4.859 4.350 -0.088 0.000 0.268 42 E C -1.267 175.315 176.600 -0.030 0.000 0.933 42 E CA -1.011 55.375 56.400 -0.023 0.000 0.809 42 E CB 2.302 31.995 29.700 -0.012 0.000 1.190 42 E HN 0.636 nan 8.360 nan 0.000 0.406 43 L N 2.399 123.616 121.223 -0.010 0.000 2.301 43 L HA 0.367 4.655 4.340 -0.088 0.000 0.278 43 L C -0.953 175.935 176.870 0.031 0.000 1.022 43 L CA -0.101 54.745 54.840 0.010 0.000 0.854 43 L CB 0.411 42.485 42.059 0.026 0.000 1.226 43 L HN 0.456 nan 8.230 nan 0.000 0.429 44 R N 3.821 124.341 120.500 0.033 0.000 2.480 44 R HA 0.358 4.645 4.340 -0.088 0.000 0.306 44 R C -0.605 175.724 176.300 0.047 0.000 0.958 44 R CA -0.385 55.734 56.100 0.032 0.000 0.861 44 R CB 0.946 31.255 30.300 0.015 0.000 1.171 44 R HN 0.702 nan 8.270 nan 0.000 0.445 45 D N 3.055 123.483 120.400 0.045 0.000 2.751 45 D HA -0.256 4.331 4.640 -0.088 0.000 0.233 45 D C -0.387 175.961 176.300 0.079 0.000 1.149 45 D CA 1.547 55.575 54.000 0.047 0.000 0.682 45 D CB -0.789 40.030 40.800 0.031 0.000 1.068 45 D HN 0.889 nan 8.370 nan 0.000 0.429 46 N N -0.605 118.166 118.700 0.118 0.000 2.776 46 N HA -0.233 4.455 4.740 -0.088 0.000 0.250 46 N C -0.964 174.716 175.510 0.284 0.000 1.112 46 N CA 1.597 54.777 53.050 0.217 0.000 0.733 46 N CB -0.436 38.150 38.487 0.165 0.000 1.097 46 N HN 0.610 nan 8.380 nan 0.000 0.558 47 Q N -0.197 119.712 119.800 0.182 0.000 2.397 47 Q HA 0.543 4.831 4.340 -0.088 0.000 0.275 47 Q C -0.548 175.498 176.000 0.077 0.000 1.090 47 Q CA -0.887 55.014 55.803 0.164 0.000 0.809 47 Q CB 1.829 30.624 28.738 0.095 0.000 1.362 47 Q HN 0.158 nan 8.270 nan 0.000 0.431 48 L N 1.503 122.744 121.223 0.031 0.000 2.326 48 L HA 0.472 4.759 4.340 -0.088 0.000 0.278 48 L C -0.591 176.224 176.870 -0.090 0.000 1.092 48 L CA -0.830 53.941 54.840 -0.114 0.000 0.810 48 L CB 0.995 42.850 42.059 -0.340 0.000 1.153 48 L HN 0.309 nan 8.230 nan 0.000 0.439 49 V N 3.856 123.717 119.914 -0.089 0.000 2.378 49 V HA 0.247 4.314 4.120 -0.088 0.000 0.288 49 V C 0.194 176.227 176.094 -0.102 0.000 1.016 49 V CA -0.748 61.503 62.300 -0.082 0.000 0.840 49 V CB 1.778 33.575 31.823 -0.044 0.000 0.994 49 V HN 0.406 nan 8.190 nan 0.000 0.431 50 V N 8.469 128.290 119.914 -0.155 0.000 2.585 50 V HA 0.147 4.214 4.120 -0.088 0.000 0.296 50 V C -0.792 175.268 176.094 -0.057 0.000 1.035 50 V CA -0.424 61.765 62.300 -0.185 0.000 1.084 50 V CB 1.572 33.156 31.823 -0.398 0.000 0.953 50 V HN 0.821 nan 8.190 nan 0.000 0.483 51 P HA 0.084 nan 4.420 nan 0.000 0.257 51 P C 0.047 177.389 177.300 0.070 0.000 1.241 51 P CA 0.360 63.486 63.100 0.042 0.000 0.816 51 P CB 0.663 32.393 31.700 0.049 0.000 1.150 52 S N -1.848 113.926 115.700 0.123 0.000 2.567 52 S HA 0.318 4.735 4.470 -0.088 0.000 0.270 52 S C -0.565 174.145 174.600 0.184 0.000 1.152 52 S CA -0.928 57.348 58.200 0.127 0.000 0.835 52 S CB 1.338 64.604 63.200 0.111 0.000 1.115 52 S HN -0.197 nan 8.310 nan 0.000 0.459 53 E N 0.365 120.642 120.200 0.129 0.000 2.437 53 E HA 0.501 4.798 4.350 -0.088 0.000 0.263 53 E C 0.589 177.301 176.600 0.186 0.000 1.030 53 E CA 0.971 57.453 56.400 0.137 0.000 0.934 53 E CB 0.572 30.322 29.700 0.083 0.000 0.943 53 E HN 1.225 nan 8.360 nan 0.000 0.444 54 G N 0.446 109.380 108.800 0.223 0.000 2.352 54 G HA2 0.158 4.065 3.960 -0.088 0.000 0.302 54 G HA3 0.158 4.065 3.960 -0.088 0.000 0.302 54 G C -1.812 173.225 174.900 0.228 0.000 1.370 54 G CA -1.038 44.156 45.100 0.158 0.000 0.918 54 G HN 0.233 nan 8.290 nan 0.000 0.610 55 L N 0.458 121.710 121.223 0.049 0.000 2.305 55 L HA 0.747 5.034 4.340 -0.088 0.000 0.281 55 L C -0.773 176.098 176.870 0.001 0.000 1.085 55 L CA -0.807 54.086 54.840 0.088 0.000 0.813 55 L CB 0.443 42.510 42.059 0.013 0.000 1.157 55 L HN 0.504 nan 8.230 nan 0.000 0.436 56 Y N 3.585 123.944 120.300 0.098 0.000 2.462 56 Y HA 0.507 5.007 4.550 -0.083 0.000 0.346 56 Y C -0.402 175.591 175.900 0.156 0.000 0.976 56 Y CA -1.101 57.065 58.100 0.109 0.000 1.044 56 Y CB 1.942 40.461 38.460 0.098 0.000 1.230 56 Y HN 0.357 nan 8.280 nan 0.000 0.455 57 L N 4.954 126.349 121.223 0.287 0.000 2.264 57 L HA 0.610 4.898 4.340 -0.088 0.000 0.289 57 L C -1.133 175.948 176.870 0.352 0.000 1.044 57 L CA -0.299 54.715 54.840 0.290 0.000 0.807 57 L CB -0.097 42.103 42.059 0.234 0.000 1.192 57 L HN 0.490 nan 8.230 nan 0.000 0.425 58 I N 6.555 127.344 120.570 0.367 0.000 2.474 58 I HA 0.504 4.621 4.170 -0.088 0.000 0.294 58 I C -1.018 175.277 176.117 0.298 0.000 1.005 58 I CA -0.813 60.633 61.300 0.244 0.000 1.113 58 I CB 1.605 39.718 38.000 0.188 0.000 1.289 58 I HN 0.723 nan 8.210 nan 0.000 0.436 59 Y N 3.085 123.472 120.300 0.144 0.000 2.656 59 Y HA 0.795 5.293 4.550 -0.086 0.000 0.334 59 Y C -0.899 175.038 175.900 0.062 0.000 1.179 59 Y CA -1.122 57.001 58.100 0.038 0.000 1.050 59 Y CB 1.617 40.141 38.460 0.107 0.000 1.308 59 Y HN 0.492 nan 8.280 nan 0.000 0.456 60 S N 1.298 116.966 115.700 -0.053 0.000 2.558 60 S HA 0.463 4.881 4.470 -0.088 0.000 0.277 60 S C -2.310 172.201 174.600 -0.148 0.000 1.143 60 S CA -0.608 57.555 58.200 -0.062 0.000 0.865 60 S CB 1.966 65.127 63.200 -0.065 0.000 1.102 60 S HN 1.031 nan 8.310 nan 0.000 0.454 61 Q N 2.504 122.097 119.800 -0.346 0.000 2.315 61 Q HA 0.677 4.965 4.340 -0.088 0.000 0.273 61 Q C -1.529 174.271 176.000 -0.333 0.000 1.053 61 Q CA -0.802 54.816 55.803 -0.309 0.000 0.817 61 Q CB 2.005 30.467 28.738 -0.460 0.000 1.326 61 Q HN 0.855 nan 8.270 nan 0.000 0.423 62 V N 1.280 120.979 119.914 -0.359 0.000 2.914 62 V HA 0.714 4.782 4.120 -0.088 0.000 0.314 62 V C -1.264 174.596 176.094 -0.390 0.000 1.084 62 V CA -0.945 61.057 62.300 -0.497 0.000 0.963 62 V CB 2.005 33.286 31.823 -0.903 0.000 1.025 62 V HN 0.814 nan 8.190 nan 0.000 0.432 63 L N 3.797 124.785 121.223 -0.392 0.000 2.343 63 L HA 0.638 4.925 4.340 -0.088 0.000 0.278 63 L C -1.404 175.279 176.870 -0.312 0.000 0.996 63 L CA -0.368 54.354 54.840 -0.196 0.000 0.831 63 L CB 1.428 43.481 42.059 -0.010 0.000 1.232 63 L HN 0.760 nan 8.230 nan 0.000 0.413 64 F N 4.298 124.265 119.950 0.028 0.000 2.397 64 F HA 0.512 4.985 4.527 -0.090 0.000 0.331 64 F C 0.242 175.929 175.800 -0.189 0.000 1.090 64 F CA -0.368 57.626 58.000 -0.012 0.000 1.065 64 F CB 1.495 40.586 39.000 0.153 0.000 1.184 64 F HN 0.308 nan 8.300 nan 0.000 0.499 65 K N 1.299 121.498 120.400 -0.336 0.000 2.501 65 K HA 0.738 5.006 4.320 -0.088 0.000 0.252 65 K C -1.252 174.602 176.600 -1.244 0.000 0.934 65 K CA -0.683 55.039 56.287 -0.942 0.000 0.797 65 K CB 2.190 34.225 32.500 -0.775 0.000 1.270 65 K HN 0.846 nan 8.250 nan 0.000 0.431 66 G N 2.529 110.068 108.800 -2.101 0.000 2.682 66 G HA2 0.286 4.193 3.960 -0.088 0.000 0.300 66 G HA3 0.286 4.193 3.960 -0.088 0.000 0.300 66 G C -1.506 172.823 174.900 -0.953 0.000 1.391 66 G CA -0.539 43.710 45.100 -1.419 0.000 0.990 66 G HN 0.388 nan 8.290 nan 0.000 0.501 67 Q N 0.919 120.520 119.800 -0.331 0.000 2.294 67 Q HA 0.513 4.800 4.340 -0.088 0.000 0.257 67 Q C 0.978 176.990 176.000 0.020 0.000 0.955 67 Q CA 0.560 56.272 55.803 -0.152 0.000 0.936 67 Q CB 1.187 29.874 28.738 -0.084 0.000 1.188 67 Q HN 1.477 nan 8.270 nan 0.000 0.420 68 G N 1.907 110.758 108.800 0.085 0.000 2.668 68 G HA2 -0.271 3.636 3.960 -0.088 0.000 0.266 68 G HA3 -0.271 3.636 3.960 -0.088 0.000 0.266 68 G C -0.446 174.616 174.900 0.271 0.000 1.328 68 G CA -0.253 44.944 45.100 0.162 0.000 0.911 68 G HN 0.719 nan 8.290 nan 0.000 0.567 69 c N 1.304 120.009 118.600 0.175 0.000 2.411 69 c HA 0.725 5.242 4.570 -0.088 0.000 0.330 69 c C -0.911 173.246 174.090 0.111 0.000 1.224 69 c CA -0.530 55.884 56.329 0.141 0.000 1.770 69 c CB 1.476 44.011 42.510 0.041 0.000 2.297 69 c HN 0.782 nan 8.230 nan 0.000 0.507 70 P HA 0.217 nan 4.420 nan 0.000 0.333 70 P C -0.249 177.083 177.300 0.053 0.000 1.343 70 P CA -0.136 63.024 63.100 0.099 0.000 0.761 70 P CB 0.319 32.100 31.700 0.134 0.000 1.701 71 S N -2.556 113.172 115.700 0.045 0.000 2.758 71 S HA 0.414 4.831 4.470 -0.088 0.000 0.292 71 S C 0.587 175.207 174.600 0.035 0.000 1.131 71 S CA 0.258 58.478 58.200 0.034 0.000 0.997 71 S CB -0.481 62.737 63.200 0.030 0.000 1.111 71 S HN 0.536 nan 8.310 nan 0.000 0.552 72 T N 1.444 116.020 114.554 0.037 0.000 10.909 72 T HA -0.340 3.957 4.350 -0.088 0.000 0.342 72 T C -0.053 174.716 174.700 0.114 0.000 1.535 72 T CA 2.519 64.652 62.100 0.055 0.000 1.971 72 T CB -1.573 67.324 68.868 0.049 0.000 2.334 72 T HN 0.957 nan 8.240 nan 0.000 0.558 73 H N -0.133 118.913 119.070 -0.039 0.000 3.029 73 H HA 0.605 5.107 4.556 -0.089 0.000 0.358 73 H C -1.592 173.697 175.328 -0.064 0.000 1.129 73 H CA -0.484 55.525 56.048 -0.065 0.000 1.230 73 H CB 1.499 31.222 29.762 -0.065 0.000 1.827 73 H HN 0.371 nan 8.280 nan 0.000 0.530 74 V N 5.849 125.478 119.914 -0.476 0.000 2.495 74 V HA 0.387 4.454 4.120 -0.088 0.000 0.298 74 V C -0.326 175.492 176.094 -0.460 0.000 1.031 74 V CA -0.730 61.369 62.300 -0.334 0.000 0.871 74 V CB 1.596 33.273 31.823 -0.243 0.000 0.988 74 V HN 0.570 nan 8.190 nan 0.000 0.432 75 L N 5.533 126.599 121.223 -0.262 0.000 2.329 75 L HA 0.618 4.906 4.340 -0.088 0.000 0.279 75 L C -0.842 175.881 176.870 -0.245 0.000 1.014 75 L CA -0.538 54.162 54.840 -0.234 0.000 0.814 75 L CB 1.853 43.848 42.059 -0.106 0.000 1.257 75 L HN 0.414 nan 8.230 nan 0.000 0.424 76 L N 2.903 123.932 121.223 -0.324 0.000 2.313 76 L HA 0.585 4.872 4.340 -0.088 0.000 0.283 76 L C 0.005 176.748 176.870 -0.212 0.000 1.013 76 L CA -0.421 54.135 54.840 -0.473 0.000 0.816 76 L CB 1.952 43.460 42.059 -0.919 0.000 1.236 76 L HN 0.614 nan 8.230 nan 0.000 0.419 77 T N -1.342 113.169 114.554 -0.071 0.000 2.876 77 T HA 0.446 4.743 4.350 -0.088 0.000 0.289 77 T C -0.997 173.854 174.700 0.250 0.000 1.014 77 T CA -0.692 61.457 62.100 0.081 0.000 0.986 77 T CB 1.785 70.682 68.868 0.049 0.000 1.021 77 T HN 0.676 nan 8.240 nan 0.000 0.458 78 H N 1.106 120.248 119.070 0.121 0.000 2.667 78 H HA 0.626 5.129 4.556 -0.088 0.000 0.353 78 H C -1.276 174.070 175.328 0.030 0.000 1.072 78 H CA -0.653 55.460 56.048 0.108 0.000 1.214 78 H CB 2.027 31.866 29.762 0.129 0.000 1.600 78 H HN 0.988 nan 8.280 nan 0.000 0.527 79 T N 5.140 119.664 114.554 -0.050 0.000 3.012 79 T HA 0.350 4.648 4.350 -0.088 0.000 0.330 79 T C -1.308 173.250 174.700 -0.237 0.000 1.321 79 T CA -0.724 61.272 62.100 -0.173 0.000 1.067 79 T CB 1.039 69.873 68.868 -0.056 0.000 1.235 79 T HN 0.475 nan 8.240 nan 0.000 0.479 80 I N 3.750 124.154 120.570 -0.278 0.000 2.339 80 I HA 0.457 4.575 4.170 -0.088 0.000 0.290 80 I C 0.311 176.300 176.117 -0.213 0.000 0.994 80 I CA -0.648 60.482 61.300 -0.285 0.000 1.191 80 I CB 1.875 39.697 38.000 -0.296 0.000 1.343 80 I HN 0.595 nan 8.210 nan 0.000 0.458 81 S N 5.850 121.448 115.700 -0.171 0.000 2.638 81 S HA 0.618 5.036 4.470 -0.088 0.000 0.298 81 S C -0.389 174.133 174.600 -0.130 0.000 1.111 81 S CA -0.755 57.365 58.200 -0.133 0.000 1.027 81 S CB 2.084 65.233 63.200 -0.085 0.000 1.064 81 S HN 0.595 nan 8.310 nan 0.000 0.525 82 R N 1.234 121.662 120.500 -0.120 0.000 2.534 82 R HA 0.631 4.918 4.340 -0.088 0.000 0.301 82 R C -1.389 174.878 176.300 -0.055 0.000 0.961 82 R CA -0.699 55.340 56.100 -0.102 0.000 0.871 82 R CB 0.714 30.938 30.300 -0.128 0.000 1.170 82 R HN 0.612 nan 8.270 nan 0.000 0.446 83 I N 2.891 123.432 120.570 -0.048 0.000 2.437 83 I HA 0.526 4.643 4.170 -0.088 0.000 0.279 83 I C -0.675 175.426 176.117 -0.026 0.000 1.028 83 I CA -0.454 60.820 61.300 -0.043 0.000 1.142 83 I CB 1.449 39.417 38.000 -0.054 0.000 1.266 83 I HN 0.727 nan 8.210 nan 0.000 0.461 84 A N 5.182 128.007 122.820 0.009 0.000 2.407 84 A HA 0.450 4.717 4.320 -0.088 0.000 0.248 84 A C 1.177 178.777 177.584 0.027 0.000 1.082 84 A CA -0.147 51.909 52.037 0.031 0.000 0.785 84 A CB 0.583 19.634 19.000 0.086 0.000 1.020 84 A HN 0.781 nan 8.150 nan 0.000 0.489 85 V N 1.792 121.719 119.914 0.021 0.000 2.490 85 V HA -0.147 3.920 4.120 -0.088 0.000 0.250 85 V C 2.056 178.174 176.094 0.040 0.000 1.061 85 V CA 2.498 64.809 62.300 0.018 0.000 1.064 85 V CB -0.474 31.357 31.823 0.014 0.000 0.670 85 V HN 0.838 nan 8.190 nan 0.000 0.461 86 S N -1.913 113.828 115.700 0.068 0.000 2.605 86 S HA 0.196 4.613 4.470 -0.088 0.000 0.217 86 S C 0.131 174.846 174.600 0.190 0.000 0.958 86 S CA -0.077 58.180 58.200 0.095 0.000 0.919 86 S CB -0.192 63.053 63.200 0.075 0.000 0.780 86 S HN 0.705 nan 8.310 nan 0.000 0.507 87 Y N 1.292 121.590 120.300 -0.003 0.000 2.681 87 Y HA 0.219 4.766 4.550 -0.004 0.000 0.280 87 Y C -0.593 175.302 175.900 -0.008 0.000 1.079 87 Y CA -0.751 57.346 58.100 -0.004 0.000 1.292 87 Y CB 0.042 38.501 38.460 -0.002 0.000 1.126 87 Y HN -0.123 nan 8.280 nan 0.000 0.553 88 Q N 2.536 122.217 119.800 -0.198 0.000 2.636 88 Q HA 0.139 4.427 4.340 -0.088 0.000 0.214 88 Q C -0.795 175.013 176.000 -0.320 0.000 1.297 88 Q CA 1.025 56.705 55.803 -0.204 0.000 0.871 88 Q CB -0.155 28.505 28.738 -0.129 0.000 1.690 88 Q HN 0.472 nan 8.270 nan 0.000 0.527 89 T N 0.561 114.906 114.554 -0.348 0.000 3.097 89 T HA 0.244 4.541 4.350 -0.088 0.000 0.332 89 T C -0.626 173.988 174.700 -0.144 0.000 1.269 89 T CA -1.017 60.903 62.100 -0.300 0.000 1.076 89 T CB 1.286 69.857 68.868 -0.496 0.000 1.209 89 T HN 0.167 nan 8.240 nan 0.000 0.474 90 K N 2.342 122.688 120.400 -0.090 0.000 2.436 90 K HA 0.375 4.642 4.320 -0.088 0.000 0.282 90 K C 0.035 176.623 176.600 -0.021 0.000 1.044 90 K CA -0.199 56.058 56.287 -0.051 0.000 1.028 90 K CB 0.254 32.727 32.500 -0.044 0.000 0.919 90 K HN 0.482 nan 8.250 nan 0.000 0.474 91 V N 0.981 120.890 119.914 -0.008 0.000 2.531 91 V HA 0.347 4.414 4.120 -0.088 0.000 0.301 91 V C -0.534 175.543 176.094 -0.028 0.000 1.034 91 V CA -1.366 60.945 62.300 0.018 0.000 0.865 91 V CB 1.649 33.516 31.823 0.074 0.000 0.995 91 V HN 0.532 nan 8.190 nan 0.000 0.424 92 N N 3.756 122.441 118.700 -0.025 0.000 2.497 92 N HA 0.398 5.085 4.740 -0.088 0.000 0.268 92 N C 0.646 176.115 175.510 -0.069 0.000 1.171 92 N CA -0.161 52.857 53.050 -0.054 0.000 0.948 92 N CB 1.725 40.195 38.487 -0.029 0.000 1.069 92 N HN 0.799 nan 8.380 nan 0.000 0.460 93 L N 1.167 122.293 121.223 -0.161 0.000 2.362 93 L HA 0.302 4.590 4.340 -0.088 0.000 0.204 93 L C 0.219 177.071 176.870 -0.030 0.000 1.060 93 L CA 0.672 55.367 54.840 -0.241 0.000 0.827 93 L CB 0.105 41.658 42.059 -0.842 0.000 1.027 93 L HN 0.277 nan 8.230 nan 0.000 0.474 94 L N -1.033 120.142 121.223 -0.080 0.000 2.431 94 L HA 0.561 4.849 4.340 -0.088 0.000 0.266 94 L C -0.730 176.094 176.870 -0.076 0.000 0.978 94 L CA -0.252 54.581 54.840 -0.011 0.000 0.822 94 L CB 2.205 44.259 42.059 -0.008 0.000 1.310 94 L HN -0.164 nan 8.230 nan 0.000 0.409 95 S N 1.421 117.101 115.700 -0.033 0.000 2.543 95 S HA 0.924 5.341 4.470 -0.088 0.000 0.274 95 S C -1.729 172.878 174.600 0.012 0.000 1.149 95 S CA -0.036 58.144 58.200 -0.035 0.000 0.866 95 S CB 1.933 65.124 63.200 -0.015 0.000 1.111 95 S HN 0.922 nan 8.310 nan 0.000 0.457 96 A N 3.274 126.116 122.820 0.037 0.000 2.587 96 A HA 0.906 5.174 4.320 -0.088 0.000 0.293 96 A C -1.550 176.081 177.584 0.079 0.000 1.087 96 A CA -0.667 51.411 52.037 0.069 0.000 0.692 96 A CB 1.168 20.228 19.000 0.100 0.000 1.291 96 A HN 0.804 nan 8.150 nan 0.000 0.407 97 I N 0.154 120.758 120.570 0.057 0.000 2.730 97 I HA 0.586 4.704 4.170 -0.088 0.000 0.298 97 I C -0.428 175.695 176.117 0.010 0.000 1.089 97 I CA -0.628 60.688 61.300 0.026 0.000 1.041 97 I CB 2.574 40.580 38.000 0.010 0.000 1.235 97 I HN 0.674 nan 8.210 nan 0.000 0.423 98 K N 2.550 122.923 120.400 -0.045 0.000 2.525 98 K HA 0.458 4.725 4.320 -0.088 0.000 0.254 98 K C -1.039 175.454 176.600 -0.179 0.000 0.934 98 K CA -0.500 55.743 56.287 -0.073 0.000 0.802 98 K CB 1.957 34.438 32.500 -0.033 0.000 1.295 98 K HN 0.688 nan 8.250 nan 0.000 0.433 99 S N 3.790 119.389 115.700 -0.168 0.000 2.488 99 S HA 0.318 4.735 4.470 -0.088 0.000 0.310 99 S C -1.447 172.936 174.600 -0.362 0.000 1.093 99 S CA -1.119 56.921 58.200 -0.267 0.000 1.129 99 S CB 0.881 64.057 63.200 -0.040 0.000 0.989 99 S HN 0.512 nan 8.310 nan 0.000 0.479 100 P HA -0.007 nan 4.420 nan 0.000 0.205 100 P C 0.015 176.888 177.300 -0.712 0.000 1.203 100 P CA 0.404 62.995 63.100 -0.848 0.000 0.926 100 P CB -0.221 30.459 31.700 -1.699 0.000 0.767 101 c N 1.826 119.961 118.600 -0.775 0.000 2.416 101 c HA 0.180 4.697 4.570 -0.088 0.000 0.355 101 c C 1.340 175.296 174.090 -0.223 0.000 1.211 101 c CA -0.198 55.858 56.329 -0.455 0.000 1.699 101 c CB -1.475 40.809 42.510 -0.375 0.000 2.310 101 c HN 0.327 nan 8.230 nan 0.000 0.539 102 Q N 2.026 121.774 119.800 -0.086 0.000 2.380 102 Q HA 0.062 4.349 4.340 -0.088 0.000 0.254 102 Q C 1.325 177.368 176.000 0.071 0.000 0.927 102 Q CA -0.024 55.825 55.803 0.077 0.000 0.950 102 Q CB -0.247 28.495 28.738 0.006 0.000 1.206 102 Q HN 0.635 nan 8.270 nan 0.000 0.414 103 R N 0.561 121.125 120.500 0.106 0.000 3.922 103 R HA -0.261 4.026 4.340 -0.088 0.000 0.447 103 R C 0.994 177.303 176.300 0.014 0.000 1.035 103 R CA 1.834 57.973 56.100 0.065 0.000 1.289 103 R CB -1.587 28.737 30.300 0.040 0.000 1.906 103 R HN 0.576 nan 8.270 nan 0.000 0.540 104 E N 0.393 120.590 120.200 -0.006 0.000 2.108 104 E HA -0.229 4.068 4.350 -0.088 0.000 0.203 104 E C 0.402 177.005 176.600 0.005 0.000 1.022 104 E CA 1.890 58.287 56.400 -0.006 0.000 0.823 104 E CB -1.314 28.378 29.700 -0.015 0.000 0.744 104 E HN 0.974 nan 8.360 nan 0.000 0.456 105 T N -0.293 114.266 114.554 0.007 0.000 0.578 105 T HA -0.119 4.178 4.350 -0.088 0.000 0.769 105 T C -2.552 172.163 174.700 0.026 0.000 0.992 105 T CA 0.025 62.138 62.100 0.021 0.000 4.055 105 T CB -1.484 67.396 68.868 0.020 0.000 2.290 105 T HN -0.007 nan 8.240 nan 0.000 0.395 106 P HA 0.034 nan 4.420 nan 0.000 0.253 106 P C 1.204 178.520 177.300 0.026 0.000 1.159 106 P CA 0.279 63.400 63.100 0.036 0.000 0.779 106 P CB 0.518 32.244 31.700 0.043 0.000 0.745 107 E N 3.635 123.848 120.200 0.022 0.000 2.114 107 E HA -0.236 4.061 4.350 -0.088 0.000 0.199 107 E C 1.321 177.931 176.600 0.017 0.000 1.008 107 E CA 2.337 58.747 56.400 0.017 0.000 0.810 107 E CB -0.297 29.413 29.700 0.015 0.000 0.739 107 E HN 0.648 nan 8.360 nan 0.000 0.456 108 G N -1.312 107.500 108.800 0.019 0.000 3.578 108 G HA2 0.102 4.009 3.960 -0.088 0.000 0.220 108 G HA3 0.102 4.009 3.960 -0.088 0.000 0.220 108 G C -0.128 174.783 174.900 0.017 0.000 0.933 108 G CA 0.176 45.286 45.100 0.017 0.000 0.847 108 G HN 0.577 nan 8.290 nan 0.000 0.612 109 A N 0.455 123.286 122.820 0.019 0.000 2.385 109 A HA 0.818 5.085 4.320 -0.088 0.000 0.290 109 A C 0.356 177.954 177.584 0.023 0.000 1.094 109 A CA 0.757 52.805 52.037 0.019 0.000 0.729 109 A CB 1.319 20.328 19.000 0.016 0.000 1.194 109 A HN 0.616 nan 8.150 nan 0.000 0.442 110 E N 0.672 120.886 120.200 0.024 0.000 2.460 110 E HA -0.070 4.227 4.350 -0.088 0.000 0.267 110 E C 0.312 176.933 176.600 0.036 0.000 1.267 110 E CA 1.554 57.971 56.400 0.029 0.000 1.227 110 E CB -1.640 28.078 29.700 0.030 0.000 1.943 110 E HN 2.692 nan 8.360 nan 0.000 0.605 111 A N 1.118 123.965 122.820 0.045 0.000 2.598 111 A HA -0.023 4.244 4.320 -0.088 0.000 0.261 111 A C -0.193 177.431 177.584 0.067 0.000 1.326 111 A CA 1.315 53.389 52.037 0.060 0.000 0.710 111 A CB -1.285 17.751 19.000 0.059 0.000 1.147 111 A HN 0.241 nan 8.150 nan 0.000 0.337 112 K N 2.092 122.539 120.400 0.077 0.000 2.187 112 K HA 0.576 4.844 4.320 -0.088 0.000 0.247 112 K C -1.698 174.960 176.600 0.096 0.000 1.019 112 K CA -0.676 55.660 56.287 0.082 0.000 0.893 112 K CB 0.197 32.753 32.500 0.093 0.000 1.025 112 K HN 0.593 nan 8.250 nan 0.000 0.500 113 P HA 0.225 nan 4.420 nan 0.000 0.279 113 P C -1.060 176.285 177.300 0.075 0.000 1.252 113 P CA -0.543 62.526 63.100 -0.050 0.000 0.811 113 P CB 0.611 32.248 31.700 -0.106 0.000 1.035 114 W N 1.121 122.365 121.300 -0.095 0.000 2.915 114 W HA 0.527 5.133 4.660 -0.089 0.000 0.337 114 W C -2.280 174.155 176.519 -0.140 0.000 1.102 114 W CA -1.055 56.279 57.345 -0.018 0.000 1.224 114 W CB 0.438 29.867 29.460 -0.051 0.000 1.416 114 W HN 0.256 nan 8.180 nan 0.000 0.503 115 Y N 1.418 121.910 120.300 0.321 0.000 2.409 115 Y HA 0.420 4.917 4.550 -0.088 0.000 0.343 115 Y C -0.474 175.627 175.900 0.336 0.000 0.973 115 Y CA -1.015 57.225 58.100 0.233 0.000 1.064 115 Y CB 2.379 40.903 38.460 0.106 0.000 1.207 115 Y HN 0.398 nan 8.280 nan 0.000 0.452 116 E N 4.915 125.415 120.200 0.500 0.000 2.343 116 E HA 0.388 4.685 4.350 -0.088 0.000 0.260 116 E C -3.019 173.799 176.600 0.363 0.000 0.908 116 E CA -2.264 54.370 56.400 0.390 0.000 0.814 116 E CB 1.996 31.907 29.700 0.351 0.000 1.302 116 E HN 0.177 nan 8.360 nan 0.000 0.408 117 P HA 0.523 nan 4.420 nan 0.000 0.285 117 P C -0.624 176.811 177.300 0.225 0.000 1.269 117 P CA -0.606 62.618 63.100 0.207 0.000 0.844 117 P CB 1.621 33.427 31.700 0.177 0.000 1.094 118 I N 1.626 122.324 120.570 0.212 0.000 2.571 118 I HA 0.300 4.417 4.170 -0.088 0.000 0.289 118 I C -1.023 175.283 176.117 0.315 0.000 1.115 118 I CA -0.857 60.606 61.300 0.271 0.000 1.045 118 I CB 2.246 40.446 38.000 0.333 0.000 1.238 118 I HN 0.348 nan 8.210 nan 0.000 0.424 119 Y N 6.845 127.257 120.300 0.186 0.000 2.409 119 Y HA 0.743 5.242 4.550 -0.085 0.000 0.339 119 Y C -1.504 174.494 175.900 0.163 0.000 1.033 119 Y CA -0.702 57.507 58.100 0.181 0.000 1.094 119 Y CB 1.487 40.044 38.460 0.162 0.000 1.210 119 Y HN 0.410 nan 8.280 nan 0.000 0.456 120 L N 3.879 124.838 121.223 -0.439 0.000 2.431 120 L HA 0.870 5.157 4.340 -0.088 0.000 0.266 120 L C -0.629 176.067 176.870 -0.290 0.000 0.978 120 L CA -0.493 54.202 54.840 -0.242 0.000 0.822 120 L CB 2.289 44.166 42.059 -0.303 0.000 1.310 120 L HN 0.782 nan 8.230 nan 0.000 0.409 121 G N 0.886 109.707 108.800 0.036 0.000 2.691 121 G HA2 0.661 4.568 3.960 -0.088 0.000 0.298 121 G HA3 0.661 4.568 3.960 -0.088 0.000 0.298 121 G C -1.286 173.765 174.900 0.253 0.000 1.471 121 G CA 0.079 45.294 45.100 0.193 0.000 0.912 121 G HN 0.903 nan 8.290 nan 0.000 0.553 122 G N -1.138 107.849 108.800 0.312 0.000 2.523 122 G HA2 0.657 4.564 3.960 -0.088 0.000 0.291 122 G HA3 0.657 4.564 3.960 -0.088 0.000 0.291 122 G C -1.638 173.341 174.900 0.132 0.000 1.450 122 G CA -0.351 44.858 45.100 0.183 0.000 0.790 122 G HN 1.196 nan 8.290 nan 0.000 0.496 123 V N 0.293 120.083 119.914 -0.207 0.000 2.472 123 V HA 0.792 4.860 4.120 -0.088 0.000 0.290 123 V C -0.777 175.012 176.094 -0.507 0.000 1.037 123 V CA -0.258 61.959 62.300 -0.137 0.000 0.908 123 V CB 0.837 32.608 31.823 -0.086 0.000 0.985 123 V HN 0.540 nan 8.190 nan 0.000 0.454 124 F N 1.316 121.334 119.950 0.113 0.000 2.613 124 F HA 0.467 4.945 4.527 -0.081 0.000 0.310 124 F C -0.030 175.847 175.800 0.128 0.000 1.085 124 F CA -0.867 57.192 58.000 0.098 0.000 0.945 124 F CB 1.834 40.879 39.000 0.076 0.000 1.298 124 F HN 0.228 nan 8.300 nan 0.000 0.455 125 Q N 2.268 122.235 119.800 0.277 0.000 2.294 125 Q HA 0.465 4.752 4.340 -0.088 0.000 0.257 125 Q C -1.359 174.759 176.000 0.197 0.000 0.955 125 Q CA -0.359 55.567 55.803 0.205 0.000 0.936 125 Q CB 1.314 30.131 28.738 0.133 0.000 1.188 125 Q HN 0.467 nan 8.270 nan 0.000 0.420 126 L N 2.580 123.922 121.223 0.198 0.000 2.341 126 L HA 0.441 4.729 4.340 -0.088 0.000 0.267 126 L C 0.141 177.056 176.870 0.075 0.000 1.009 126 L CA -0.460 54.426 54.840 0.077 0.000 0.819 126 L CB 1.874 43.866 42.059 -0.111 0.000 1.323 126 L HN 0.534 nan 8.230 nan 0.000 0.425 127 E N 0.941 121.157 120.200 0.026 0.000 2.248 127 E HA 0.267 4.564 4.350 -0.088 0.000 0.272 127 E C -0.691 175.915 176.600 0.010 0.000 1.008 127 E CA -0.926 55.494 56.400 0.033 0.000 0.856 127 E CB 1.504 31.221 29.700 0.028 0.000 1.120 127 E HN 0.304 nan 8.360 nan 0.000 0.397 128 K N 0.814 121.231 120.400 0.029 0.000 2.447 128 K HA 0.041 4.308 4.320 -0.088 0.000 0.281 128 K C 0.589 177.188 176.600 -0.001 0.000 1.031 128 K CA 1.102 57.400 56.287 0.019 0.000 1.019 128 K CB -0.071 32.448 32.500 0.031 0.000 0.918 128 K HN 0.755 nan 8.250 nan 0.000 0.476 129 G N 3.234 112.022 108.800 -0.020 0.000 2.218 129 G HA2 -0.196 3.712 3.960 -0.088 0.000 0.216 129 G HA3 -0.196 3.712 3.960 -0.088 0.000 0.216 129 G C -0.393 174.485 174.900 -0.037 0.000 0.994 129 G CA -0.026 45.061 45.100 -0.022 0.000 0.637 129 G HN 0.717 nan 8.290 nan 0.000 0.505 130 D N 0.895 121.262 120.400 -0.055 0.000 2.449 130 D HA 0.437 5.024 4.640 -0.088 0.000 0.236 130 D C 0.937 177.189 176.300 -0.079 0.000 1.149 130 D CA 0.426 54.386 54.000 -0.066 0.000 0.878 130 D CB 0.438 41.185 40.800 -0.088 0.000 1.198 130 D HN 0.419 nan 8.370 nan 0.000 0.446 131 R N 1.263 121.727 120.500 -0.060 0.000 2.387 131 R HA 0.524 4.811 4.340 -0.088 0.000 0.314 131 R C -0.596 175.679 176.300 -0.041 0.000 0.958 131 R CA -0.703 55.370 56.100 -0.046 0.000 0.846 131 R CB 1.230 31.515 30.300 -0.025 0.000 1.147 131 R HN 0.253 nan 8.270 nan 0.000 0.447 132 L N 1.677 122.891 121.223 -0.015 0.000 2.329 132 L HA 0.521 4.808 4.340 -0.088 0.000 0.279 132 L C -0.314 176.634 176.870 0.130 0.000 1.014 132 L CA -0.595 54.267 54.840 0.037 0.000 0.814 132 L CB 2.137 44.234 42.059 0.064 0.000 1.257 132 L HN 0.591 nan 8.230 nan 0.000 0.424 133 S N 1.577 117.285 115.700 0.014 0.000 2.513 133 S HA 0.783 5.200 4.470 -0.088 0.000 0.299 133 S C -0.482 173.920 174.600 -0.330 0.000 1.087 133 S CA -0.680 57.486 58.200 -0.057 0.000 1.012 133 S CB 2.044 65.228 63.200 -0.026 0.000 1.044 133 S HN 0.662 nan 8.310 nan 0.000 0.485 134 A N 2.771 125.296 122.820 -0.492 0.000 2.483 134 A HA 0.659 4.927 4.320 -0.088 0.000 0.308 134 A C -0.402 177.191 177.584 0.014 0.000 1.291 134 A CA -0.653 51.057 52.037 -0.546 0.000 0.774 134 A CB 0.337 18.482 19.000 -1.424 0.000 1.134 134 A HN 0.768 nan 8.150 nan 0.000 0.471 135 E N 1.182 121.406 120.200 0.040 0.000 2.281 135 E HA 0.760 5.057 4.350 -0.088 0.000 0.262 135 E C -0.505 176.191 176.600 0.160 0.000 0.933 135 E CA -0.761 55.691 56.400 0.087 0.000 0.809 135 E CB 2.557 32.279 29.700 0.037 0.000 1.242 135 E HN 0.739 nan 8.360 nan 0.000 0.418 136 I N -1.331 119.306 120.570 0.112 0.000 3.042 136 I HA 0.434 4.552 4.170 -0.088 0.000 0.310 136 I C 0.346 176.539 176.117 0.126 0.000 1.117 136 I CA -0.995 60.412 61.300 0.177 0.000 1.003 136 I CB 1.846 39.969 38.000 0.204 0.000 1.228 136 I HN 0.447 nan 8.210 nan 0.000 0.443 137 N N 1.724 120.504 118.700 0.133 0.000 2.409 137 N HA 0.026 4.713 4.740 -0.088 0.000 0.174 137 N C 0.343 175.893 175.510 0.068 0.000 1.037 137 N CA 0.316 53.407 53.050 0.068 0.000 0.898 137 N CB 0.182 38.689 38.487 0.034 0.000 1.010 137 N HN 0.547 nan 8.380 nan 0.000 0.445 138 R N 1.525 122.104 120.500 0.131 0.000 2.868 138 R HA 0.309 4.596 4.340 -0.088 0.000 0.289 138 R C -1.846 174.565 176.300 0.184 0.000 1.443 138 R CA -1.780 54.404 56.100 0.141 0.000 1.651 138 R CB 0.704 31.141 30.300 0.227 0.000 1.242 138 R HN 0.243 nan 8.270 nan 0.000 0.621 139 P HA -0.164 nan 4.420 nan 0.000 0.226 139 P C 0.054 177.298 177.300 -0.093 0.000 1.146 139 P CA 1.073 64.163 63.100 -0.017 0.000 0.773 139 P CB 0.234 31.904 31.700 -0.051 0.000 0.772 140 D N -2.074 118.246 120.400 -0.133 0.000 2.347 140 D HA -0.159 4.428 4.640 -0.088 0.000 0.215 140 D C 1.218 177.330 176.300 -0.312 0.000 0.976 140 D CA 0.628 54.472 54.000 -0.260 0.000 0.884 140 D CB -0.987 39.602 40.800 -0.352 0.000 0.915 140 D HN 0.281 nan 8.370 nan 0.000 0.526 141 Y N -0.052 120.227 120.300 -0.035 0.000 2.507 141 Y HA 0.293 4.790 4.550 -0.089 0.000 0.254 141 Y C 0.604 176.441 175.900 -0.106 0.000 1.171 141 Y CA -0.835 57.243 58.100 -0.037 0.000 1.238 141 Y CB 0.644 39.199 38.460 0.160 0.000 1.148 141 Y HN -0.051 nan 8.280 nan 0.000 0.525 142 L N 2.454 123.595 121.223 -0.137 0.000 2.500 142 L HA -0.008 4.279 4.340 -0.088 0.000 0.272 142 L C -0.559 175.913 176.870 -0.665 0.000 1.149 142 L CA -0.271 54.296 54.840 -0.455 0.000 0.897 142 L CB 0.491 42.190 42.059 -0.600 0.000 1.178 142 L HN 0.158 nan 8.230 nan 0.000 0.473 143 L N 7.324 128.278 121.223 -0.448 0.000 2.288 143 L HA 0.264 4.551 4.340 -0.088 0.000 0.283 143 L C -0.126 176.660 176.870 -0.139 0.000 1.072 143 L CA 0.205 54.861 54.840 -0.306 0.000 0.862 143 L CB 0.039 42.017 42.059 -0.136 0.000 1.245 143 L HN 0.423 nan 8.230 nan 0.000 0.432 144 F N 2.467 122.390 119.950 -0.044 0.000 2.908 144 F HA 0.611 5.084 4.527 -0.089 0.000 0.328 144 F C 1.069 176.872 175.800 0.004 0.000 1.211 144 F CA -0.365 57.623 58.000 -0.020 0.000 1.291 144 F CB -0.045 38.924 39.000 -0.052 0.000 0.962 144 F HN 0.437 nan 8.300 nan 0.000 0.505 145 A N 0.299 123.315 122.820 0.326 0.000 1.898 145 A HA -0.076 4.192 4.320 -0.088 0.000 0.214 145 A C 2.331 180.001 177.584 0.142 0.000 1.183 145 A CA 1.151 53.316 52.037 0.214 0.000 0.622 145 A CB -0.286 18.805 19.000 0.152 0.000 0.824 145 A HN 0.468 nan 8.150 nan 0.000 0.444 146 E N -0.646 119.638 120.200 0.140 0.000 2.004 146 E HA -0.040 4.257 4.350 -0.088 0.000 0.194 146 E C 1.410 178.075 176.600 0.108 0.000 0.981 146 E CA 1.663 58.129 56.400 0.111 0.000 0.842 146 E CB 0.075 29.840 29.700 0.108 0.000 0.796 146 E HN 0.396 nan 8.360 nan 0.000 0.477 147 S N -2.912 112.869 115.700 0.134 0.000 7.068 147 S HA 0.074 4.491 4.470 -0.088 0.000 0.060 147 S C 0.786 175.499 174.600 0.188 0.000 1.412 147 S CA 0.447 58.728 58.200 0.134 0.000 1.149 147 S CB -0.792 62.468 63.200 0.099 0.000 1.418 147 S HN 0.327 nan 8.310 nan 0.000 0.543 148 G N 1.816 110.728 108.800 0.187 0.000 3.474 148 G HA2 0.320 4.228 3.960 -0.088 0.000 0.269 148 G HA3 0.320 4.228 3.960 -0.088 0.000 0.269 148 G C 0.544 175.671 174.900 0.379 0.000 1.339 148 G CA -0.047 45.206 45.100 0.255 0.000 1.258 148 G HN 0.579 nan 8.290 nan 0.000 0.560 149 Q N -0.808 119.190 119.800 0.329 0.000 2.391 149 Q HA 0.166 4.453 4.340 -0.088 0.000 0.211 149 Q C -0.071 176.068 176.000 0.230 0.000 0.908 149 Q CA 0.471 56.440 55.803 0.276 0.000 0.920 149 Q CB 1.424 30.271 28.738 0.182 0.000 1.056 149 Q HN 0.297 nan 8.270 nan 0.000 0.523 150 V N 1.659 121.751 119.914 0.297 0.000 2.488 150 V HA 0.372 4.440 4.120 -0.088 0.000 0.293 150 V C -1.301 175.055 176.094 0.437 0.000 1.027 150 V CA -0.967 61.454 62.300 0.201 0.000 0.862 150 V CB 0.671 32.576 31.823 0.137 0.000 1.008 150 V HN 0.219 nan 8.190 nan 0.000 0.428 151 Y N 3.425 123.940 120.300 0.357 0.000 2.655 151 Y HA 0.902 5.400 4.550 -0.087 0.000 0.336 151 Y C -1.606 174.278 175.900 -0.026 0.000 1.154 151 Y CA -2.090 56.120 58.100 0.183 0.000 1.055 151 Y CB 1.814 40.297 38.460 0.039 0.000 1.295 151 Y HN 0.449 nan 8.280 nan 0.000 0.465 152 F N 0.823 120.451 119.950 -0.536 0.000 2.605 152 F HA 0.837 5.312 4.527 -0.088 0.000 0.320 152 F C -0.866 174.476 175.800 -0.764 0.000 1.159 152 F CA -0.934 56.569 58.000 -0.828 0.000 0.999 152 F CB 1.798 39.828 39.000 -1.617 0.000 1.258 152 F HN 1.020 nan 8.300 nan 0.000 0.464 153 G N 5.129 113.290 108.800 -1.066 0.000 2.684 153 G HA2 0.724 4.631 3.960 -0.088 0.000 0.290 153 G HA3 0.724 4.631 3.960 -0.088 0.000 0.290 153 G C -1.956 172.398 174.900 -0.911 0.000 1.425 153 G CA -0.595 43.885 45.100 -1.033 0.000 0.822 153 G HN 1.144 nan 8.290 nan 0.000 0.482 154 I N -2.043 118.297 120.570 -0.384 0.000 2.841 154 I HA 0.854 4.972 4.170 -0.088 0.000 0.298 154 I C -2.016 174.174 176.117 0.122 0.000 1.304 154 I CA -1.288 59.975 61.300 -0.062 0.000 1.019 154 I CB 2.462 40.412 38.000 -0.083 0.000 1.282 154 I HN 0.601 nan 8.210 nan 0.000 0.432 155 I N 4.133 124.834 120.570 0.217 0.000 2.569 155 I HA 0.791 4.908 4.170 -0.088 0.000 0.290 155 I C -0.458 175.671 176.117 0.019 0.000 1.088 155 I CA -0.419 60.962 61.300 0.135 0.000 1.047 155 I CB 2.004 40.082 38.000 0.129 0.000 1.237 155 I HN 0.846 nan 8.210 nan 0.000 0.421 156 A N 7.935 130.649 122.820 -0.177 0.000 2.347 156 A HA 0.608 4.875 4.320 -0.088 0.000 0.287 156 A C -0.338 177.072 177.584 -0.289 0.000 1.199 156 A CA -0.270 51.414 52.037 -0.589 0.000 0.851 156 A CB -0.231 18.387 19.000 -0.637 0.000 1.118 156 A HN 0.776 nan 8.150 nan 0.000 0.525 157 L N 0.000 121.075 121.223 -0.247 0.000 2.949 157 L HA 0.000 4.287 4.340 -0.088 0.000 0.249 157 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 157 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502