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_H 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 0.000 176.300 176.300 -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 5.454 120.008 114.554 -0.001 0.000 2.751 7 T HA 0.177 4.526 4.350 -0.001 0.000 0.290 7 T C -1.391 173.308 174.700 -0.001 0.000 0.919 7 T CA -0.602 61.498 62.100 -0.001 0.000 1.136 7 T CB 0.862 69.728 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 1.419 64.519 63.100 0.001 0.000 0.834 8 P CB 0.265 31.968 31.700 0.005 0.000 0.783 9 S N -5.456 110.243 115.700 -0.002 0.000 1.660 9 S HA -0.052 4.417 4.470 -0.001 0.000 0.105 9 S C 0.769 175.366 174.600 -0.006 0.000 0.494 9 S CA 0.631 58.827 58.200 -0.005 0.000 1.581 9 S CB -1.069 62.127 63.200 -0.007 0.000 0.827 9 S HN 0.127 nan 8.310 nan 0.000 0.258 10 D N 0.974 121.372 120.400 -0.003 0.000 1.946 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.180 10 D C -0.362 175.935 176.300 -0.004 0.000 0.971 10 D CA 1.545 55.543 54.000 -0.003 0.000 1.012 10 D CB -1.580 39.217 40.800 -0.006 0.000 1.219 10 D HN 0.725 nan 8.370 nan 0.000 0.592 11 K N 2.261 122.655 120.400 -0.010 0.000 2.322 11 K HA 0.366 4.685 4.320 -0.001 0.000 0.283 11 K C -2.321 174.279 176.600 0.001 0.000 1.042 11 K CA -1.162 55.113 56.287 -0.020 0.000 0.958 11 K CB 0.848 33.328 32.500 -0.033 0.000 0.984 11 K HN 0.169 nan 8.250 nan 0.000 0.473 12 P HA -0.015 nan 4.420 nan 0.000 0.267 12 P C -0.753 176.589 177.300 0.070 0.000 1.205 12 P CA -0.022 63.115 63.100 0.062 0.000 0.765 12 P CB 0.995 32.777 31.700 0.136 0.000 0.828 13 V N 1.803 121.751 119.914 0.055 0.000 3.178 13 V HA 0.839 4.958 4.120 -0.001 0.000 0.302 13 V C -1.887 174.217 176.094 0.017 0.000 1.262 13 V CA -0.719 61.612 62.300 0.052 0.000 1.030 13 V CB 2.221 34.073 31.823 0.047 0.000 1.074 13 V HN 0.812 nan 8.190 nan 0.000 0.438 14 A N 2.731 125.549 122.820 -0.003 0.000 2.565 14 A HA 0.748 5.067 4.320 -0.001 0.000 0.298 14 A C -1.826 175.724 177.584 -0.057 0.000 1.062 14 A CA -0.181 51.820 52.037 -0.060 0.000 0.723 14 A CB 1.302 20.200 19.000 -0.171 0.000 1.282 14 A HN 1.746 nan 8.150 nan 0.000 0.400 15 H N 1.093 120.102 119.070 -0.100 0.000 3.036 15 H HA 0.552 5.107 4.556 -0.001 0.000 0.295 15 H C -0.736 174.571 175.328 -0.034 0.000 1.124 15 H CA -0.148 55.866 56.048 -0.057 0.000 1.507 15 H CB 1.121 30.923 29.762 0.068 0.000 1.591 15 H HN 1.055 nan 8.280 nan 0.000 0.510 16 V N 2.683 122.386 119.914 -0.351 0.000 2.713 16 V HA 0.758 4.877 4.120 -0.001 0.000 0.307 16 V C -0.515 175.566 176.094 -0.022 0.000 1.052 16 V CA -0.736 61.484 62.300 -0.133 0.000 0.967 16 V CB 1.500 33.266 31.823 -0.094 0.000 1.019 16 V HN 0.448 nan 8.190 nan 0.000 0.459 17 V N 2.368 122.426 119.914 0.240 0.000 3.074 17 V HA 0.902 5.022 4.120 -0.001 0.000 0.314 17 V C 0.551 176.921 176.094 0.461 0.000 1.117 17 V CA -0.171 62.359 62.300 0.383 0.000 1.014 17 V CB 2.124 34.098 31.823 0.251 0.000 1.057 17 V HN 1.602 nan 8.190 nan 0.000 0.438 18 A N 3.365 126.396 122.820 0.352 0.000 2.440 18 A HA 0.331 4.651 4.320 -0.001 0.000 0.251 18 A C 0.226 177.771 177.584 -0.065 0.000 1.089 18 A CA -0.005 52.057 52.037 0.042 0.000 0.779 18 A CB -0.289 18.728 19.000 0.028 0.000 1.022 18 A HN 0.934 nan 8.150 nan 0.000 0.492 19 N N 2.793 121.386 118.700 -0.179 0.000 2.411 19 N HA 0.236 4.975 4.740 -0.001 0.000 0.259 19 N C -1.895 173.231 175.510 -0.640 0.000 1.103 19 N CA -1.716 51.174 53.050 -0.266 0.000 0.954 19 N CB 1.003 39.383 38.487 -0.177 0.000 1.085 19 N HN 0.267 nan 8.380 nan 0.000 0.485 20 P HA -0.048 nan 4.420 nan 0.000 0.225 20 P C 0.655 177.547 177.300 -0.680 0.000 1.156 20 P CA 0.636 63.021 63.100 -1.192 0.000 0.787 20 P CB 0.293 31.646 31.700 -0.578 0.000 0.802 21 Q N 0.084 119.658 119.800 -0.377 0.000 2.466 21 Q HA 0.193 4.533 4.340 -0.001 0.000 0.210 21 Q C 0.421 176.329 176.000 -0.153 0.000 0.961 21 Q CA 0.083 55.766 55.803 -0.200 0.000 0.953 21 Q CB -0.861 27.798 28.738 -0.132 0.000 1.011 21 Q HN 0.036 nan 8.270 nan 0.000 0.516 22 A N 1.128 123.829 122.820 -0.198 0.000 3.218 22 A HA 0.283 4.602 4.320 -0.001 0.000 0.321 22 A C -0.471 177.136 177.584 0.037 0.000 1.012 22 A CA -0.698 51.290 52.037 -0.082 0.000 0.948 22 A CB -0.464 18.482 19.000 -0.090 0.000 1.050 22 A HN 0.461 nan 8.150 nan 0.000 0.492 23 E N -0.005 120.247 120.200 0.087 0.000 2.508 23 E HA 0.276 4.625 4.350 -0.001 0.000 0.266 23 E C 1.042 177.700 176.600 0.097 0.000 1.010 23 E CA 0.320 56.839 56.400 0.198 0.000 0.955 23 E CB 0.227 29.991 29.700 0.107 0.000 0.946 23 E HN 1.230 nan 8.360 nan 0.000 0.454 24 G N 2.214 111.047 108.800 0.056 0.000 2.245 24 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 24 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 24 G C 0.063 174.947 174.900 -0.028 0.000 0.985 24 G CA 0.886 45.972 45.100 -0.023 0.000 0.625 24 G HN 0.902 nan 8.290 nan 0.000 0.536 25 Q N -1.421 118.387 119.800 0.013 0.000 2.605 25 Q HA 0.813 5.152 4.340 -0.001 0.000 0.296 25 Q C -1.119 174.860 176.000 -0.034 0.000 1.056 25 Q CA -1.347 54.439 55.803 -0.029 0.000 0.778 25 Q CB 1.929 30.643 28.738 -0.040 0.000 1.497 25 Q HN 0.615 nan 8.270 nan 0.000 0.443 26 L N 1.745 122.876 121.223 -0.152 0.000 2.356 26 L HA 0.353 4.692 4.340 -0.001 0.000 0.264 26 L C -1.129 175.444 176.870 -0.496 0.000 1.029 26 L CA 0.044 54.682 54.840 -0.336 0.000 0.897 26 L CB 1.202 43.005 42.059 -0.428 0.000 1.256 26 L HN 0.736 nan 8.230 nan 0.000 0.444 27 Q N 3.787 123.351 119.800 -0.393 0.000 2.307 27 Q HA 0.325 4.664 4.340 -0.001 0.000 0.262 27 Q C -1.581 174.238 176.000 -0.303 0.000 0.961 27 Q CA -0.621 54.995 55.803 -0.311 0.000 0.882 27 Q CB 0.901 29.557 28.738 -0.138 0.000 1.264 27 Q HN 0.663 nan 8.270 nan 0.000 0.446 28 W N 4.875 126.200 121.300 0.042 0.000 2.315 28 W HA 0.433 5.092 4.660 -0.002 0.000 0.316 28 W C -0.868 175.665 176.519 0.024 0.000 1.211 28 W CA -0.722 56.653 57.345 0.051 0.000 1.201 28 W CB 0.673 30.194 29.460 0.102 0.000 1.184 28 W HN 0.435 nan 8.180 nan 0.000 0.544 29 L N 1.359 122.748 121.223 0.277 0.000 2.350 29 L HA 0.478 4.817 4.340 -0.001 0.000 0.260 29 L C 0.397 177.345 176.870 0.129 0.000 1.015 29 L CA -1.030 53.899 54.840 0.149 0.000 0.821 29 L CB 1.460 43.567 42.059 0.080 0.000 1.370 29 L HN 0.594 nan 8.230 nan 0.000 0.416 30 N N -0.729 118.020 118.700 0.082 0.000 2.159 30 N HA 0.055 4.795 4.740 -0.001 0.000 0.217 30 N C 0.334 175.876 175.510 0.054 0.000 1.223 30 N CA -0.586 52.502 53.050 0.063 0.000 0.896 30 N CB 0.316 38.826 38.487 0.039 0.000 1.064 30 N HN 0.660 nan 8.380 nan 0.000 0.518 31 R N 0.680 121.209 120.500 0.047 0.000 4.263 31 R HA 0.344 4.683 4.340 -0.001 0.000 0.248 31 R C -0.423 175.898 176.300 0.035 0.000 1.796 31 R CA -0.491 55.630 56.100 0.035 0.000 1.518 31 R CB -0.159 30.155 30.300 0.025 0.000 1.342 31 R HN 0.009 nan 8.270 nan 0.000 0.706 32 R N -0.262 120.267 120.500 0.048 0.000 2.905 32 R HA 0.468 4.808 4.340 -0.001 0.000 0.260 32 R C 0.805 177.136 176.300 0.051 0.000 1.086 32 R CA -0.436 55.693 56.100 0.048 0.000 0.978 32 R CB 0.425 30.760 30.300 0.059 0.000 1.215 32 R HN 0.131 nan 8.270 nan 0.000 0.480 33 A N 1.383 124.231 122.820 0.045 0.000 2.127 33 A HA -0.246 4.073 4.320 -0.001 0.000 0.225 33 A C 0.558 178.168 177.584 0.043 0.000 1.543 33 A CA 1.945 54.006 52.037 0.040 0.000 0.873 33 A CB -0.582 18.441 19.000 0.039 0.000 0.808 33 A HN 0.664 nan 8.150 nan 0.000 0.510 34 N N 0.310 119.044 118.700 0.057 0.000 3.040 34 N HA 0.514 5.253 4.740 -0.001 0.000 0.305 34 N C -0.515 175.058 175.510 0.104 0.000 1.611 34 N CA 0.653 53.732 53.050 0.048 0.000 1.049 34 N CB 0.697 39.190 38.487 0.011 0.000 1.342 34 N HN 0.618 nan 8.380 nan 0.000 0.497 35 A N 0.673 123.564 122.820 0.118 0.000 2.346 35 A HA 0.911 5.230 4.320 -0.001 0.000 0.313 35 A C -0.549 177.104 177.584 0.116 0.000 1.140 35 A CA -0.443 51.699 52.037 0.176 0.000 0.826 35 A CB 1.364 20.448 19.000 0.140 0.000 1.332 35 A HN 0.318 nan 8.150 nan 0.000 0.457 36 L N -0.334 120.962 121.223 0.122 0.000 2.424 36 L HA 0.658 4.997 4.340 -0.001 0.000 0.258 36 L C -1.584 175.305 176.870 0.032 0.000 0.995 36 L CA -0.651 54.231 54.840 0.071 0.000 0.821 36 L CB 2.451 44.557 42.059 0.079 0.000 1.383 36 L HN 0.593 nan 8.230 nan 0.000 0.410 37 L N 2.587 123.820 121.223 0.016 0.000 2.513 37 L HA 0.736 5.075 4.340 -0.001 0.000 0.256 37 L C -1.119 175.752 176.870 0.003 0.000 1.163 37 L CA 0.263 55.100 54.840 -0.006 0.000 0.895 37 L CB 0.959 43.014 42.059 -0.006 0.000 1.076 37 L HN 0.690 nan 8.230 nan 0.000 0.491 38 A N 1.707 124.531 122.820 0.007 0.000 2.530 38 A HA 0.768 5.087 4.320 -0.001 0.000 0.288 38 A C 0.046 177.640 177.584 0.015 0.000 1.172 38 A CA -0.317 51.727 52.037 0.011 0.000 0.733 38 A CB 1.059 20.067 19.000 0.013 0.000 1.320 38 A HN 0.531 nan 8.150 nan 0.000 0.419 39 N N -0.608 118.101 118.700 0.015 0.000 2.727 39 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 39 N C 0.929 176.455 175.510 0.025 0.000 1.048 39 N CA 2.519 55.580 53.050 0.018 0.000 0.714 39 N CB -1.260 37.238 38.487 0.019 0.000 0.959 39 N HN 2.193 nan 8.380 nan 0.000 0.544 40 G N -2.111 106.701 108.800 0.020 0.000 2.376 40 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.208 40 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.208 40 G C 0.093 175.001 174.900 0.014 0.000 1.032 40 G CA 0.337 45.449 45.100 0.021 0.000 0.641 40 G HN 1.117 nan 8.290 nan 0.000 0.503 41 V N 1.790 121.712 119.914 0.013 0.000 2.655 41 V HA 0.645 4.764 4.120 -0.001 0.000 0.300 41 V C 0.056 176.135 176.094 -0.026 0.000 1.044 41 V CA 0.386 62.677 62.300 -0.015 0.000 1.095 41 V CB 1.170 32.974 31.823 -0.030 0.000 0.952 41 V HN 0.484 nan 8.190 nan 0.000 0.485 42 E N 4.883 125.063 120.200 -0.034 0.000 2.244 42 E HA 0.567 4.916 4.350 -0.001 0.000 0.266 42 E C -1.317 175.265 176.600 -0.030 0.000 0.914 42 E CA -1.014 55.372 56.400 -0.023 0.000 0.794 42 E CB 2.300 31.993 29.700 -0.012 0.000 1.210 42 E HN 0.633 nan 8.360 nan 0.000 0.414 43 L N 2.334 123.551 121.223 -0.010 0.000 2.301 43 L HA 0.374 4.713 4.340 -0.001 0.000 0.278 43 L C -0.965 175.924 176.870 0.031 0.000 1.022 43 L CA -0.101 54.745 54.840 0.011 0.000 0.854 43 L CB 0.421 42.496 42.059 0.027 0.000 1.226 43 L HN 0.458 nan 8.230 nan 0.000 0.429 44 R N 3.806 124.326 120.500 0.033 0.000 2.480 44 R HA 0.359 4.698 4.340 -0.001 0.000 0.306 44 R C -0.603 175.725 176.300 0.047 0.000 0.958 44 R CA -0.387 55.732 56.100 0.032 0.000 0.861 44 R CB 0.958 31.267 30.300 0.016 0.000 1.171 44 R HN 0.701 nan 8.270 nan 0.000 0.445 45 D N 3.029 123.457 120.400 0.045 0.000 2.751 45 D HA -0.256 4.383 4.640 -0.001 0.000 0.233 45 D C -0.378 175.969 176.300 0.079 0.000 1.149 45 D CA 1.560 55.588 54.000 0.047 0.000 0.682 45 D CB -0.799 40.020 40.800 0.031 0.000 1.068 45 D HN 0.891 nan 8.370 nan 0.000 0.429 46 N N -0.624 118.147 118.700 0.118 0.000 2.776 46 N HA -0.233 4.506 4.740 -0.001 0.000 0.250 46 N C -0.947 174.733 175.510 0.283 0.000 1.112 46 N CA 1.606 54.786 53.050 0.217 0.000 0.733 46 N CB -0.426 38.160 38.487 0.164 0.000 1.097 46 N HN 0.609 nan 8.380 nan 0.000 0.558 47 Q N -0.219 119.689 119.800 0.180 0.000 2.397 47 Q HA 0.551 4.890 4.340 -0.001 0.000 0.275 47 Q C -0.563 175.483 176.000 0.078 0.000 1.090 47 Q CA -0.896 55.005 55.803 0.162 0.000 0.809 47 Q CB 1.829 30.622 28.738 0.093 0.000 1.362 47 Q HN 0.156 nan 8.270 nan 0.000 0.431 48 L N 1.474 122.717 121.223 0.033 0.000 2.326 48 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 48 L C -0.624 176.192 176.870 -0.091 0.000 1.092 48 L CA -0.858 53.914 54.840 -0.113 0.000 0.810 48 L CB 1.080 42.936 42.059 -0.338 0.000 1.153 48 L HN 0.306 nan 8.230 nan 0.000 0.439 49 V N 3.887 123.747 119.914 -0.090 0.000 2.378 49 V HA 0.246 4.365 4.120 -0.001 0.000 0.288 49 V C 0.195 176.227 176.094 -0.103 0.000 1.016 49 V CA -0.748 61.503 62.300 -0.083 0.000 0.840 49 V CB 1.799 33.595 31.823 -0.045 0.000 0.994 49 V HN 0.405 nan 8.190 nan 0.000 0.431 50 V N 8.522 128.342 119.914 -0.157 0.000 2.585 50 V HA 0.143 4.262 4.120 -0.001 0.000 0.296 50 V C -0.787 175.272 176.094 -0.059 0.000 1.035 50 V CA -0.429 61.758 62.300 -0.188 0.000 1.084 50 V CB 1.564 33.148 31.823 -0.399 0.000 0.953 50 V HN 0.820 nan 8.190 nan 0.000 0.483 51 P HA 0.078 nan 4.420 nan 0.000 0.257 51 P C 0.054 177.395 177.300 0.070 0.000 1.241 51 P CA 0.379 63.504 63.100 0.042 0.000 0.816 51 P CB 0.631 32.361 31.700 0.050 0.000 1.150 52 S N -1.896 113.877 115.700 0.122 0.000 2.567 52 S HA 0.311 4.780 4.470 -0.001 0.000 0.270 52 S C -0.589 174.120 174.600 0.183 0.000 1.152 52 S CA -0.941 57.334 58.200 0.126 0.000 0.835 52 S CB 1.312 64.578 63.200 0.111 0.000 1.115 52 S HN -0.197 nan 8.310 nan 0.000 0.459 53 E N 0.359 120.636 120.200 0.128 0.000 2.437 53 E HA 0.506 4.855 4.350 -0.001 0.000 0.263 53 E C 0.588 177.299 176.600 0.185 0.000 1.030 53 E CA 0.945 57.427 56.400 0.137 0.000 0.934 53 E CB 0.594 30.344 29.700 0.083 0.000 0.943 53 E HN 1.219 nan 8.360 nan 0.000 0.444 54 G N 0.458 109.391 108.800 0.222 0.000 2.352 54 G HA2 0.164 4.123 3.960 -0.001 0.000 0.302 54 G HA3 0.164 4.123 3.960 -0.001 0.000 0.302 54 G C -1.827 173.208 174.900 0.224 0.000 1.370 54 G CA -1.035 44.158 45.100 0.156 0.000 0.918 54 G HN 0.232 nan 8.290 nan 0.000 0.610 55 L N 0.488 121.738 121.223 0.046 0.000 2.276 55 L HA 0.746 5.085 4.340 -0.001 0.000 0.286 55 L C -0.801 176.065 176.870 -0.007 0.000 1.061 55 L CA -0.829 54.061 54.840 0.084 0.000 0.807 55 L CB 0.439 42.505 42.059 0.012 0.000 1.177 55 L HN 0.502 nan 8.230 nan 0.000 0.429 56 Y N 3.594 123.954 120.300 0.099 0.000 2.462 56 Y HA 0.509 5.059 4.550 -0.001 0.000 0.346 56 Y C -0.395 175.599 175.900 0.158 0.000 0.976 56 Y CA -1.100 57.066 58.100 0.109 0.000 1.044 56 Y CB 1.953 40.471 38.460 0.096 0.000 1.230 56 Y HN 0.356 nan 8.280 nan 0.000 0.455 57 L N 4.975 126.372 121.223 0.290 0.000 2.264 57 L HA 0.611 4.950 4.340 -0.001 0.000 0.289 57 L C -1.138 175.944 176.870 0.353 0.000 1.044 57 L CA -0.295 54.721 54.840 0.294 0.000 0.807 57 L CB -0.113 42.087 42.059 0.234 0.000 1.192 57 L HN 0.489 nan 8.230 nan 0.000 0.425 58 I N 6.553 127.342 120.570 0.364 0.000 2.474 58 I HA 0.511 4.680 4.170 -0.001 0.000 0.294 58 I C -1.013 175.280 176.117 0.293 0.000 1.005 58 I CA -0.815 60.627 61.300 0.236 0.000 1.113 58 I CB 1.613 39.714 38.000 0.169 0.000 1.289 58 I HN 0.724 nan 8.210 nan 0.000 0.436 59 Y N 3.055 123.441 120.300 0.142 0.000 2.656 59 Y HA 0.793 5.342 4.550 -0.002 0.000 0.334 59 Y C -0.902 175.035 175.900 0.063 0.000 1.179 59 Y CA -1.104 57.020 58.100 0.040 0.000 1.050 59 Y CB 1.593 40.123 38.460 0.117 0.000 1.308 59 Y HN 0.501 nan 8.280 nan 0.000 0.456 60 S N 1.248 116.920 115.700 -0.047 0.000 2.565 60 S HA 0.469 4.938 4.470 -0.001 0.000 0.274 60 S C -2.327 172.173 174.600 -0.165 0.000 1.144 60 S CA -0.613 57.548 58.200 -0.066 0.000 0.849 60 S CB 1.979 65.142 63.200 -0.062 0.000 1.103 60 S HN 1.042 nan 8.310 nan 0.000 0.455 61 Q N 2.366 121.950 119.800 -0.360 0.000 2.315 61 Q HA 0.682 5.021 4.340 -0.001 0.000 0.273 61 Q C -1.571 174.225 176.000 -0.340 0.000 1.053 61 Q CA -0.803 54.809 55.803 -0.318 0.000 0.817 61 Q CB 2.026 30.487 28.738 -0.461 0.000 1.326 61 Q HN 0.871 nan 8.270 nan 0.000 0.423 62 V N 1.170 120.866 119.914 -0.363 0.000 2.914 62 V HA 0.715 4.835 4.120 -0.001 0.000 0.314 62 V C -1.294 174.568 176.094 -0.387 0.000 1.084 62 V CA -0.948 61.055 62.300 -0.495 0.000 0.963 62 V CB 2.020 33.303 31.823 -0.899 0.000 1.025 62 V HN 0.816 nan 8.190 nan 0.000 0.432 63 L N 3.719 124.709 121.223 -0.388 0.000 2.343 63 L HA 0.639 4.979 4.340 -0.001 0.000 0.278 63 L C -1.413 175.271 176.870 -0.310 0.000 0.996 63 L CA -0.371 54.354 54.840 -0.192 0.000 0.831 63 L CB 1.420 43.474 42.059 -0.007 0.000 1.232 63 L HN 0.761 nan 8.230 nan 0.000 0.413 64 F N 4.324 124.291 119.950 0.029 0.000 2.397 64 F HA 0.508 5.035 4.527 -0.001 0.000 0.331 64 F C 0.247 175.934 175.800 -0.188 0.000 1.090 64 F CA -0.354 57.639 58.000 -0.012 0.000 1.065 64 F CB 1.486 40.577 39.000 0.151 0.000 1.184 64 F HN 0.309 nan 8.300 nan 0.000 0.499 65 K N 1.331 121.531 120.400 -0.333 0.000 2.501 65 K HA 0.739 5.058 4.320 -0.001 0.000 0.252 65 K C -1.241 174.619 176.600 -1.233 0.000 0.934 65 K CA -0.686 55.040 56.287 -0.934 0.000 0.797 65 K CB 2.189 34.231 32.500 -0.763 0.000 1.270 65 K HN 0.845 nan 8.250 nan 0.000 0.431 66 G N 2.543 110.091 108.800 -2.087 0.000 2.682 66 G HA2 0.283 4.242 3.960 -0.001 0.000 0.300 66 G HA3 0.283 4.242 3.960 -0.001 0.000 0.300 66 G C -1.495 172.829 174.900 -0.961 0.000 1.391 66 G CA -0.537 43.710 45.100 -1.422 0.000 0.990 66 G HN 0.390 nan 8.290 nan 0.000 0.501 67 Q N 0.945 120.542 119.800 -0.339 0.000 2.294 67 Q HA 0.510 4.849 4.340 -0.001 0.000 0.257 67 Q C 0.983 176.991 176.000 0.013 0.000 0.955 67 Q CA 0.569 56.278 55.803 -0.158 0.000 0.936 67 Q CB 1.176 29.863 28.738 -0.086 0.000 1.188 67 Q HN 1.474 nan 8.270 nan 0.000 0.420 68 G N 1.921 110.768 108.800 0.079 0.000 2.668 68 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.266 68 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.266 68 G C -0.447 174.614 174.900 0.269 0.000 1.328 68 G CA -0.253 44.943 45.100 0.159 0.000 0.911 68 G HN 0.718 nan 8.290 nan 0.000 0.567 69 c N 1.305 120.010 118.600 0.175 0.000 2.456 69 c HA 0.726 5.295 4.570 -0.001 0.000 0.325 69 c C -0.910 173.246 174.090 0.110 0.000 1.217 69 c CA -0.525 55.889 56.329 0.142 0.000 1.687 69 c CB 1.479 44.014 42.510 0.042 0.000 2.270 69 c HN 0.782 nan 8.230 nan 0.000 0.499 70 P HA 0.216 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 -0.132 63.027 63.100 0.098 0.000 0.761 70 P CB 0.317 32.097 31.700 0.134 0.000 1.701 71 S N -2.568 113.159 115.700 0.045 0.000 2.758 71 S HA 0.416 4.885 4.470 -0.001 0.000 0.292 71 S C 0.585 175.205 174.600 0.035 0.000 1.131 71 S CA 0.256 58.476 58.200 0.034 0.000 0.997 71 S CB -0.477 62.741 63.200 0.030 0.000 1.111 71 S HN 0.535 nan 8.310 nan 0.000 0.552 72 T N 1.441 116.017 114.554 0.037 0.000 10.909 72 T HA -0.340 4.009 4.350 -0.001 0.000 0.342 72 T C -0.054 174.715 174.700 0.114 0.000 1.535 72 T CA 2.519 64.652 62.100 0.054 0.000 1.971 72 T CB -1.575 67.322 68.868 0.049 0.000 2.334 72 T HN 0.957 nan 8.240 nan 0.000 0.558 73 H N -0.134 118.913 119.070 -0.039 0.000 3.029 73 H HA 0.605 5.161 4.556 -0.001 0.000 0.358 73 H C -1.591 173.699 175.328 -0.064 0.000 1.129 73 H CA -0.485 55.524 56.048 -0.065 0.000 1.230 73 H CB 1.501 31.224 29.762 -0.065 0.000 1.827 73 H HN 0.372 nan 8.280 nan 0.000 0.530 74 V N 5.826 125.453 119.914 -0.479 0.000 2.495 74 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 74 V C -0.329 175.489 176.094 -0.460 0.000 1.031 74 V CA -0.733 61.366 62.300 -0.334 0.000 0.871 74 V CB 1.605 33.284 31.823 -0.240 0.000 0.988 74 V HN 0.570 nan 8.190 nan 0.000 0.432 75 L N 5.517 126.584 121.223 -0.260 0.000 2.329 75 L HA 0.617 4.956 4.340 -0.001 0.000 0.279 75 L C -0.844 175.878 176.870 -0.245 0.000 1.014 75 L CA -0.536 54.164 54.840 -0.232 0.000 0.814 75 L CB 1.852 43.848 42.059 -0.105 0.000 1.257 75 L HN 0.414 nan 8.230 nan 0.000 0.424 76 L N 2.932 123.960 121.223 -0.326 0.000 2.313 76 L HA 0.581 4.920 4.340 -0.001 0.000 0.283 76 L C 0.005 176.745 176.870 -0.216 0.000 1.013 76 L CA -0.417 54.134 54.840 -0.482 0.000 0.816 76 L CB 1.947 43.447 42.059 -0.931 0.000 1.236 76 L HN 0.614 nan 8.230 nan 0.000 0.419 77 T N -1.335 113.175 114.554 -0.073 0.000 2.876 77 T HA 0.442 4.791 4.350 -0.001 0.000 0.289 77 T C -0.993 173.858 174.700 0.251 0.000 1.014 77 T CA -0.693 61.455 62.100 0.080 0.000 0.986 77 T CB 1.778 70.676 68.868 0.049 0.000 1.021 77 T HN 0.674 nan 8.240 nan 0.000 0.458 78 H N 1.143 120.286 119.070 0.122 0.000 2.667 78 H HA 0.621 5.176 4.556 -0.002 0.000 0.353 78 H C -1.279 174.067 175.328 0.030 0.000 1.072 78 H CA -0.649 55.464 56.048 0.109 0.000 1.214 78 H CB 1.983 31.822 29.762 0.128 0.000 1.600 78 H HN 0.984 nan 8.280 nan 0.000 0.527 79 T N 5.227 119.755 114.554 -0.044 0.000 3.041 79 T HA 0.347 4.696 4.350 -0.001 0.000 0.321 79 T C -1.237 173.321 174.700 -0.236 0.000 1.184 79 T CA -0.727 61.269 62.100 -0.173 0.000 1.050 79 T CB 1.021 69.855 68.868 -0.056 0.000 1.159 79 T HN 0.475 nan 8.240 nan 0.000 0.469 80 I N 3.810 124.211 120.570 -0.281 0.000 2.339 80 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 80 I C 0.345 176.334 176.117 -0.213 0.000 0.994 80 I CA -0.624 60.504 61.300 -0.286 0.000 1.191 80 I CB 1.825 39.646 38.000 -0.298 0.000 1.343 80 I HN 0.597 nan 8.210 nan 0.000 0.458 81 S N 5.925 121.523 115.700 -0.171 0.000 2.638 81 S HA 0.618 5.087 4.470 -0.001 0.000 0.298 81 S C -0.378 174.146 174.600 -0.127 0.000 1.111 81 S CA -0.755 57.367 58.200 -0.131 0.000 1.027 81 S CB 2.066 65.216 63.200 -0.084 0.000 1.064 81 S HN 0.597 nan 8.310 nan 0.000 0.525 82 R N 1.213 121.643 120.500 -0.117 0.000 2.534 82 R HA 0.637 4.976 4.340 -0.001 0.000 0.301 82 R C -1.398 174.870 176.300 -0.053 0.000 0.961 82 R CA -0.703 55.337 56.100 -0.099 0.000 0.871 82 R CB 0.732 30.957 30.300 -0.124 0.000 1.170 82 R HN 0.611 nan 8.270 nan 0.000 0.446 83 I N 2.854 123.396 120.570 -0.046 0.000 2.437 83 I HA 0.527 4.696 4.170 -0.001 0.000 0.279 83 I C -0.687 175.416 176.117 -0.024 0.000 1.028 83 I CA -0.459 60.816 61.300 -0.040 0.000 1.142 83 I CB 1.453 39.422 38.000 -0.051 0.000 1.266 83 I HN 0.731 nan 8.210 nan 0.000 0.461 84 A N 5.168 127.996 122.820 0.013 0.000 2.386 84 A HA 0.450 4.769 4.320 -0.001 0.000 0.248 84 A C 1.180 178.782 177.584 0.030 0.000 1.082 84 A CA -0.136 51.921 52.037 0.033 0.000 0.789 84 A CB 0.578 19.630 19.000 0.087 0.000 1.025 84 A HN 0.780 nan 8.150 nan 0.000 0.490 85 V N 1.789 121.717 119.914 0.023 0.000 2.490 85 V HA -0.149 3.971 4.120 -0.001 0.000 0.250 85 V C 2.077 178.196 176.094 0.042 0.000 1.061 85 V CA 2.509 64.821 62.300 0.020 0.000 1.064 85 V CB -0.475 31.358 31.823 0.015 0.000 0.670 85 V HN 0.839 nan 8.190 nan 0.000 0.461 86 S N -1.939 113.802 115.700 0.069 0.000 2.605 86 S HA 0.194 4.663 4.470 -0.001 0.000 0.217 86 S C 0.130 174.844 174.600 0.190 0.000 0.958 86 S CA -0.074 58.182 58.200 0.094 0.000 0.919 86 S CB -0.193 63.051 63.200 0.072 0.000 0.780 86 S HN 0.706 nan 8.310 nan 0.000 0.507 87 Y N 1.276 121.575 120.300 -0.003 0.000 2.681 87 Y HA 0.215 4.764 4.550 -0.002 0.000 0.280 87 Y C -0.599 175.296 175.900 -0.007 0.000 1.079 87 Y CA -0.759 57.339 58.100 -0.003 0.000 1.292 87 Y CB 0.056 38.515 38.460 -0.001 0.000 1.126 87 Y HN -0.124 nan 8.280 nan 0.000 0.553 88 Q N 2.554 122.245 119.800 -0.181 0.000 2.636 88 Q HA 0.143 4.482 4.340 -0.001 0.000 0.214 88 Q C -0.803 175.012 176.000 -0.309 0.000 1.297 88 Q CA 1.018 56.706 55.803 -0.193 0.000 0.871 88 Q CB -0.142 28.523 28.738 -0.123 0.000 1.690 88 Q HN 0.472 nan 8.270 nan 0.000 0.527 89 T N 0.572 114.925 114.554 -0.336 0.000 3.097 89 T HA 0.240 4.589 4.350 -0.001 0.000 0.332 89 T C -0.639 173.975 174.700 -0.142 0.000 1.269 89 T CA -1.015 60.908 62.100 -0.295 0.000 1.076 89 T CB 1.279 69.851 68.868 -0.493 0.000 1.209 89 T HN 0.168 nan 8.240 nan 0.000 0.474 90 K N 2.350 122.696 120.400 -0.090 0.000 2.436 90 K HA 0.374 4.693 4.320 -0.001 0.000 0.282 90 K C 0.038 176.625 176.600 -0.022 0.000 1.044 90 K CA -0.198 56.058 56.287 -0.051 0.000 1.028 90 K CB 0.250 32.724 32.500 -0.044 0.000 0.919 90 K HN 0.481 nan 8.250 nan 0.000 0.474 91 V N 1.018 120.927 119.914 -0.008 0.000 2.531 91 V HA 0.345 4.464 4.120 -0.001 0.000 0.301 91 V C -0.515 175.563 176.094 -0.027 0.000 1.034 91 V CA -1.364 60.947 62.300 0.018 0.000 0.865 91 V CB 1.627 33.494 31.823 0.074 0.000 0.995 91 V HN 0.530 nan 8.190 nan 0.000 0.424 92 N N 3.740 122.426 118.700 -0.023 0.000 2.483 92 N HA 0.392 5.131 4.740 -0.001 0.000 0.264 92 N C 0.635 176.106 175.510 -0.064 0.000 1.197 92 N CA -0.141 52.879 53.050 -0.051 0.000 0.927 92 N CB 1.703 40.174 38.487 -0.027 0.000 1.065 92 N HN 0.801 nan 8.380 nan 0.000 0.461 93 L N 1.163 122.294 121.223 -0.153 0.000 2.362 93 L HA 0.307 4.646 4.340 -0.001 0.000 0.204 93 L C 0.213 177.064 176.870 -0.032 0.000 1.060 93 L CA 0.648 55.352 54.840 -0.227 0.000 0.827 93 L CB 0.114 41.689 42.059 -0.807 0.000 1.027 93 L HN 0.276 nan 8.230 nan 0.000 0.474 94 L N -1.037 120.136 121.223 -0.084 0.000 2.422 94 L HA 0.568 4.907 4.340 -0.001 0.000 0.264 94 L C -0.718 176.105 176.870 -0.078 0.000 0.984 94 L CA -0.257 54.573 54.840 -0.017 0.000 0.819 94 L CB 2.204 44.254 42.059 -0.016 0.000 1.330 94 L HN -0.159 nan 8.230 nan 0.000 0.410 95 S N 1.383 117.062 115.700 -0.036 0.000 2.543 95 S HA 0.925 5.394 4.470 -0.001 0.000 0.274 95 S C -1.757 172.849 174.600 0.010 0.000 1.149 95 S CA -0.034 58.144 58.200 -0.036 0.000 0.866 95 S CB 1.942 65.132 63.200 -0.016 0.000 1.111 95 S HN 0.924 nan 8.310 nan 0.000 0.457 96 A N 3.165 126.007 122.820 0.037 0.000 2.587 96 A HA 0.899 5.219 4.320 -0.001 0.000 0.293 96 A C -1.567 176.064 177.584 0.079 0.000 1.087 96 A CA -0.662 51.416 52.037 0.069 0.000 0.692 96 A CB 1.160 20.220 19.000 0.100 0.000 1.291 96 A HN 0.802 nan 8.150 nan 0.000 0.407 97 I N 0.188 120.792 120.570 0.057 0.000 2.730 97 I HA 0.589 4.759 4.170 -0.001 0.000 0.298 97 I C -0.409 175.714 176.117 0.010 0.000 1.089 97 I CA -0.628 60.687 61.300 0.026 0.000 1.041 97 I CB 2.555 40.561 38.000 0.010 0.000 1.235 97 I HN 0.674 nan 8.210 nan 0.000 0.423 98 K N 2.590 122.963 120.400 -0.046 0.000 2.525 98 K HA 0.455 4.774 4.320 -0.001 0.000 0.254 98 K C -1.029 175.464 176.600 -0.178 0.000 0.934 98 K CA -0.501 55.742 56.287 -0.073 0.000 0.802 98 K CB 1.945 34.426 32.500 -0.031 0.000 1.295 98 K HN 0.689 nan 8.250 nan 0.000 0.433 99 S N 3.839 119.439 115.700 -0.166 0.000 2.488 99 S HA 0.315 4.785 4.470 -0.001 0.000 0.310 99 S C -1.433 172.950 174.600 -0.363 0.000 1.093 99 S CA -1.121 56.920 58.200 -0.265 0.000 1.129 99 S CB 0.862 64.039 63.200 -0.039 0.000 0.989 99 S HN 0.513 nan 8.310 nan 0.000 0.479 100 P HA -0.015 nan 4.420 nan 0.000 0.205 100 P C 0.022 176.893 177.300 -0.715 0.000 1.203 100 P CA 0.405 62.993 63.100 -0.853 0.000 0.926 100 P CB -0.239 30.432 31.700 -1.716 0.000 0.767 101 c N 1.807 119.938 118.600 -0.782 0.000 2.520 101 c HA 0.171 4.740 4.570 -0.001 0.000 0.369 101 c C 1.353 175.308 174.090 -0.225 0.000 1.244 101 c CA -0.185 55.869 56.329 -0.459 0.000 1.677 101 c CB -1.523 40.760 42.510 -0.378 0.000 2.324 101 c HN 0.328 nan 8.230 nan 0.000 0.557 102 Q N 2.034 121.781 119.800 -0.088 0.000 2.380 102 Q HA 0.063 4.402 4.340 -0.001 0.000 0.254 102 Q C 1.325 177.368 176.000 0.071 0.000 0.927 102 Q CA -0.025 55.824 55.803 0.075 0.000 0.950 102 Q CB -0.248 28.494 28.738 0.006 0.000 1.206 102 Q HN 0.636 nan 8.270 nan 0.000 0.414 103 R N 0.553 121.116 120.500 0.105 0.000 3.922 103 R HA -0.260 4.079 4.340 -0.001 0.000 0.447 103 R C 0.991 177.299 176.300 0.013 0.000 1.035 103 R CA 1.829 57.968 56.100 0.064 0.000 1.289 103 R CB -1.587 28.737 30.300 0.040 0.000 1.906 103 R HN 0.575 nan 8.270 nan 0.000 0.540 104 E N 0.388 120.585 120.200 -0.006 0.000 2.108 104 E HA -0.229 4.120 4.350 -0.001 0.000 0.203 104 E C 0.400 177.003 176.600 0.005 0.000 1.022 104 E CA 1.897 58.293 56.400 -0.006 0.000 0.823 104 E CB -1.313 28.378 29.700 -0.015 0.000 0.744 104 E HN 0.977 nan 8.360 nan 0.000 0.456 105 T N -0.304 114.254 114.554 0.007 0.000 0.578 105 T HA -0.119 4.231 4.350 -0.001 0.000 0.769 105 T C -2.555 172.160 174.700 0.026 0.000 0.992 105 T CA 0.026 62.138 62.100 0.021 0.000 4.055 105 T CB -1.493 67.386 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 1.205 178.521 177.300 0.026 0.000 1.159 106 P CA 0.278 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 3.632 123.845 120.200 0.022 0.000 2.114 107 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 107 E C 1.322 177.932 176.600 0.017 0.000 1.008 107 E CA 2.335 58.745 56.400 0.017 0.000 0.810 107 E CB -0.296 29.413 29.700 0.015 0.000 0.739 107 E HN 0.649 nan 8.360 nan 0.000 0.456 108 G N -1.311 107.501 108.800 0.019 0.000 3.578 108 G HA2 0.099 4.058 3.960 -0.001 0.000 0.220 108 G HA3 0.099 4.058 3.960 -0.001 0.000 0.220 108 G C -0.125 174.785 174.900 0.017 0.000 0.933 108 G CA 0.176 45.286 45.100 0.017 0.000 0.847 108 G HN 0.578 nan 8.290 nan 0.000 0.612 109 A N 0.456 123.287 122.820 0.019 0.000 2.385 109 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 109 A C 0.357 177.954 177.584 0.022 0.000 1.094 109 A CA 0.758 52.806 52.037 0.018 0.000 0.729 109 A CB 1.316 20.326 19.000 0.016 0.000 1.194 109 A HN 0.618 nan 8.150 nan 0.000 0.442 110 E N 0.673 120.888 120.200 0.024 0.000 2.460 110 E HA -0.070 4.280 4.350 -0.001 0.000 0.267 110 E C 0.310 176.932 176.600 0.035 0.000 1.267 110 E CA 1.546 57.963 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 2.690 nan 8.360 nan 0.000 0.605 111 A N 1.113 123.959 122.820 0.044 0.000 2.598 111 A HA -0.023 4.296 4.320 -0.001 0.000 0.261 111 A C -0.193 177.430 177.584 0.065 0.000 1.326 111 A CA 1.311 53.383 52.037 0.059 0.000 0.710 111 A CB -1.289 17.745 19.000 0.058 0.000 1.147 111 A HN 0.241 nan 8.150 nan 0.000 0.337 112 K N 2.063 122.508 120.400 0.076 0.000 2.187 112 K HA 0.575 4.894 4.320 -0.001 0.000 0.247 112 K C -1.700 174.955 176.600 0.092 0.000 1.019 112 K CA -0.672 55.662 56.287 0.080 0.000 0.893 112 K CB 0.197 32.752 32.500 0.091 0.000 1.025 112 K HN 0.593 nan 8.250 nan 0.000 0.500 113 P HA 0.226 nan 4.420 nan 0.000 0.279 113 P C -1.060 176.277 177.300 0.061 0.000 1.252 113 P CA -0.545 62.518 63.100 -0.060 0.000 0.811 113 P CB 0.613 32.243 31.700 -0.117 0.000 1.035 114 W N 1.151 122.387 121.300 -0.106 0.000 2.819 114 W HA 0.529 5.188 4.660 -0.001 0.000 0.337 114 W C -2.263 174.163 176.519 -0.155 0.000 1.077 114 W CA -1.054 56.273 57.345 -0.029 0.000 1.226 114 W CB 0.428 29.855 29.460 -0.056 0.000 1.419 114 W HN 0.258 nan 8.180 nan 0.000 0.502 115 Y N 1.384 121.874 120.300 0.317 0.000 2.409 115 Y HA 0.424 4.973 4.550 -0.001 0.000 0.343 115 Y C -0.474 175.627 175.900 0.334 0.000 0.973 115 Y CA -1.010 57.229 58.100 0.231 0.000 1.064 115 Y CB 2.390 40.913 38.460 0.105 0.000 1.207 115 Y HN 0.398 nan 8.280 nan 0.000 0.452 116 E N 4.811 125.308 120.200 0.496 0.000 2.343 116 E HA 0.385 4.734 4.350 -0.001 0.000 0.260 116 E C -3.025 173.792 176.600 0.362 0.000 0.908 116 E CA -2.241 54.392 56.400 0.388 0.000 0.814 116 E CB 2.020 31.931 29.700 0.351 0.000 1.302 116 E HN 0.176 nan 8.360 nan 0.000 0.408 117 P HA 0.527 nan 4.420 nan 0.000 0.285 117 P C -0.620 176.816 177.300 0.226 0.000 1.269 117 P CA -0.607 62.617 63.100 0.208 0.000 0.844 117 P CB 1.623 33.431 31.700 0.180 0.000 1.094 118 I N 1.557 122.253 120.570 0.210 0.000 2.571 118 I HA 0.303 4.472 4.170 -0.001 0.000 0.289 118 I C -1.033 175.270 176.117 0.309 0.000 1.115 118 I CA -0.857 60.604 61.300 0.269 0.000 1.045 118 I CB 2.265 40.463 38.000 0.331 0.000 1.238 118 I HN 0.345 nan 8.210 nan 0.000 0.424 119 Y N 6.806 127.220 120.300 0.189 0.000 2.409 119 Y HA 0.744 5.293 4.550 -0.002 0.000 0.339 119 Y C -1.515 174.484 175.900 0.166 0.000 1.033 119 Y CA -0.716 57.494 58.100 0.183 0.000 1.094 119 Y CB 1.500 40.058 38.460 0.164 0.000 1.210 119 Y HN 0.412 nan 8.280 nan 0.000 0.456 120 L N 3.929 124.880 121.223 -0.453 0.000 2.431 120 L HA 0.871 5.210 4.340 -0.001 0.000 0.266 120 L C -0.633 176.069 176.870 -0.279 0.000 0.978 120 L CA -0.489 54.205 54.840 -0.244 0.000 0.822 120 L CB 2.290 44.164 42.059 -0.309 0.000 1.310 120 L HN 0.781 nan 8.230 nan 0.000 0.409 121 G N 0.928 109.754 108.800 0.043 0.000 2.691 121 G HA2 0.658 4.617 3.960 -0.001 0.000 0.298 121 G HA3 0.658 4.617 3.960 -0.001 0.000 0.298 121 G C -1.291 173.766 174.900 0.261 0.000 1.471 121 G CA 0.077 45.298 45.100 0.202 0.000 0.912 121 G HN 0.899 nan 8.290 nan 0.000 0.553 122 G N -1.127 107.869 108.800 0.326 0.000 2.523 122 G HA2 0.662 4.621 3.960 -0.001 0.000 0.291 122 G HA3 0.662 4.621 3.960 -0.001 0.000 0.291 122 G C -1.648 173.357 174.900 0.176 0.000 1.450 122 G CA -0.371 44.857 45.100 0.213 0.000 0.790 122 G HN 1.191 nan 8.290 nan 0.000 0.496 123 V N 0.307 120.116 119.914 -0.176 0.000 2.472 123 V HA 0.794 4.913 4.120 -0.001 0.000 0.290 123 V C -0.809 175.000 176.094 -0.475 0.000 1.037 123 V CA -0.273 61.961 62.300 -0.112 0.000 0.908 123 V CB 0.824 32.602 31.823 -0.075 0.000 0.985 123 V HN 0.540 nan 8.190 nan 0.000 0.454 124 F N 1.354 121.372 119.950 0.113 0.000 2.613 124 F HA 0.465 4.991 4.527 -0.002 0.000 0.310 124 F C -0.036 175.840 175.800 0.128 0.000 1.085 124 F CA -0.869 57.190 58.000 0.098 0.000 0.945 124 F CB 1.831 40.877 39.000 0.076 0.000 1.298 124 F HN 0.231 nan 8.300 nan 0.000 0.455 125 Q N 2.239 122.205 119.800 0.275 0.000 2.294 125 Q HA 0.476 4.815 4.340 -0.001 0.000 0.257 125 Q C -1.357 174.762 176.000 0.198 0.000 0.955 125 Q CA -0.323 55.602 55.803 0.204 0.000 0.936 125 Q CB 1.334 30.151 28.738 0.132 0.000 1.188 125 Q HN 0.474 nan 8.270 nan 0.000 0.420 126 L N 2.553 123.894 121.223 0.197 0.000 2.370 126 L HA 0.439 4.778 4.340 -0.001 0.000 0.266 126 L C 0.072 176.988 176.870 0.076 0.000 1.002 126 L CA -0.463 54.424 54.840 0.078 0.000 0.818 126 L CB 1.933 43.929 42.059 -0.106 0.000 1.325 126 L HN 0.540 nan 8.230 nan 0.000 0.418 127 E N 0.966 121.182 120.200 0.027 0.000 2.248 127 E HA 0.269 4.618 4.350 -0.001 0.000 0.272 127 E C -0.690 175.916 176.600 0.011 0.000 1.008 127 E CA -0.927 55.493 56.400 0.034 0.000 0.856 127 E CB 1.532 31.249 29.700 0.028 0.000 1.120 127 E HN 0.308 nan 8.360 nan 0.000 0.397 128 K N 0.857 121.275 120.400 0.029 0.000 2.472 128 K HA 0.026 4.345 4.320 -0.001 0.000 0.280 128 K C 0.598 177.198 176.600 -0.001 0.000 1.028 128 K CA 1.126 57.424 56.287 0.019 0.000 1.045 128 K CB -0.088 32.430 32.500 0.031 0.000 0.902 128 K HN 0.758 nan 8.250 nan 0.000 0.478 129 G N 3.235 112.023 108.800 -0.020 0.000 2.218 129 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 129 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 129 G C -0.401 174.477 174.900 -0.037 0.000 0.994 129 G CA -0.021 45.066 45.100 -0.022 0.000 0.637 129 G HN 0.718 nan 8.290 nan 0.000 0.505 130 D N 0.906 121.273 120.400 -0.056 0.000 2.423 130 D HA 0.428 5.067 4.640 -0.001 0.000 0.238 130 D C 0.928 177.180 176.300 -0.079 0.000 1.142 130 D CA 0.420 54.381 54.000 -0.066 0.000 0.884 130 D CB 0.441 41.188 40.800 -0.088 0.000 1.199 130 D HN 0.412 nan 8.370 nan 0.000 0.438 131 R N 1.392 121.856 120.500 -0.060 0.000 2.387 131 R HA 0.503 4.842 4.340 -0.001 0.000 0.314 131 R C -0.580 175.695 176.300 -0.041 0.000 0.958 131 R CA -0.685 55.387 56.100 -0.045 0.000 0.846 131 R CB 1.164 31.450 30.300 -0.025 0.000 1.147 131 R HN 0.252 nan 8.270 nan 0.000 0.447 132 L N 1.776 122.989 121.223 -0.017 0.000 2.317 132 L HA 0.509 4.848 4.340 -0.001 0.000 0.281 132 L C -0.282 176.664 176.870 0.127 0.000 1.024 132 L CA -0.574 54.287 54.840 0.035 0.000 0.810 132 L CB 2.086 44.182 42.059 0.061 0.000 1.240 132 L HN 0.585 nan 8.230 nan 0.000 0.427 133 S N 1.648 117.353 115.700 0.009 0.000 2.513 133 S HA 0.774 5.243 4.470 -0.001 0.000 0.299 133 S C -0.446 173.955 174.600 -0.332 0.000 1.087 133 S CA -0.682 57.480 58.200 -0.064 0.000 1.012 133 S CB 2.029 65.211 63.200 -0.029 0.000 1.044 133 S HN 0.662 nan 8.310 nan 0.000 0.485 134 A N 2.850 125.369 122.820 -0.502 0.000 2.431 134 A HA 0.659 4.978 4.320 -0.001 0.000 0.318 134 A C -0.366 177.225 177.584 0.012 0.000 1.330 134 A CA -0.653 51.054 52.037 -0.551 0.000 0.804 134 A CB 0.320 18.473 19.000 -1.411 0.000 1.135 134 A HN 0.772 nan 8.150 nan 0.000 0.483 135 E N 1.181 121.403 120.200 0.038 0.000 2.281 135 E HA 0.762 5.111 4.350 -0.001 0.000 0.262 135 E C -0.520 176.175 176.600 0.159 0.000 0.933 135 E CA -0.761 55.691 56.400 0.086 0.000 0.809 135 E CB 2.554 32.276 29.700 0.036 0.000 1.242 135 E HN 0.738 nan 8.360 nan 0.000 0.418 136 I N -1.355 119.282 120.570 0.112 0.000 3.042 136 I HA 0.433 4.602 4.170 -0.001 0.000 0.310 136 I C 0.334 176.526 176.117 0.126 0.000 1.117 136 I CA -0.996 60.411 61.300 0.177 0.000 1.003 136 I CB 1.855 39.978 38.000 0.205 0.000 1.228 136 I HN 0.446 nan 8.210 nan 0.000 0.443 137 N N 1.736 120.517 118.700 0.134 0.000 2.409 137 N HA 0.025 4.764 4.740 -0.001 0.000 0.174 137 N C 0.338 175.889 175.510 0.068 0.000 1.037 137 N CA 0.335 53.426 53.050 0.068 0.000 0.898 137 N CB 0.173 38.679 38.487 0.033 0.000 1.010 137 N HN 0.546 nan 8.380 nan 0.000 0.445 138 R N 1.538 122.118 120.500 0.133 0.000 3.057 138 R HA 0.309 4.648 4.340 -0.001 0.000 0.291 138 R C -1.849 174.561 176.300 0.184 0.000 1.394 138 R CA -1.785 54.398 56.100 0.140 0.000 1.630 138 R CB 0.729 31.165 30.300 0.227 0.000 1.268 138 R HN 0.245 nan 8.270 nan 0.000 0.621 139 P HA -0.158 nan 4.420 nan 0.000 0.226 139 P C 0.042 177.285 177.300 -0.096 0.000 1.146 139 P CA 1.042 64.131 63.100 -0.019 0.000 0.773 139 P CB 0.242 31.910 31.700 -0.053 0.000 0.772 140 D N -2.059 118.259 120.400 -0.137 0.000 2.347 140 D HA -0.158 4.481 4.640 -0.001 0.000 0.215 140 D C 1.230 177.345 176.300 -0.309 0.000 0.976 140 D CA 0.623 54.466 54.000 -0.262 0.000 0.884 140 D CB -0.989 39.597 40.800 -0.356 0.000 0.915 140 D HN 0.281 nan 8.370 nan 0.000 0.526 141 Y N -0.045 120.235 120.300 -0.034 0.000 2.507 141 Y HA 0.291 4.840 4.550 -0.002 0.000 0.254 141 Y C 0.609 176.445 175.900 -0.108 0.000 1.171 141 Y CA -0.839 57.240 58.100 -0.034 0.000 1.238 141 Y CB 0.645 39.204 38.460 0.165 0.000 1.148 141 Y HN -0.052 nan 8.280 nan 0.000 0.525 142 L N 2.471 123.611 121.223 -0.138 0.000 2.500 142 L HA -0.010 4.329 4.340 -0.001 0.000 0.272 142 L C -0.555 175.917 176.870 -0.662 0.000 1.149 142 L CA -0.270 54.297 54.840 -0.457 0.000 0.897 142 L CB 0.480 42.176 42.059 -0.605 0.000 1.178 142 L HN 0.159 nan 8.230 nan 0.000 0.473 143 L N 7.310 128.266 121.223 -0.444 0.000 2.288 143 L HA 0.262 4.601 4.340 -0.001 0.000 0.283 143 L C -0.116 176.672 176.870 -0.136 0.000 1.072 143 L CA 0.210 54.869 54.840 -0.302 0.000 0.862 143 L CB 0.036 42.016 42.059 -0.131 0.000 1.245 143 L HN 0.423 nan 8.230 nan 0.000 0.432 144 F N 2.482 122.406 119.950 -0.044 0.000 2.908 144 F HA 0.610 5.137 4.527 -0.001 0.000 0.328 144 F C 1.076 176.879 175.800 0.005 0.000 1.211 144 F CA -0.366 57.623 58.000 -0.019 0.000 1.291 144 F CB -0.051 38.918 39.000 -0.051 0.000 0.962 144 F HN 0.440 nan 8.300 nan 0.000 0.505 145 A N 0.328 123.346 122.820 0.331 0.000 1.898 145 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 145 A C 2.331 180.000 177.584 0.142 0.000 1.183 145 A CA 1.186 53.351 52.037 0.214 0.000 0.622 145 A CB -0.304 18.787 19.000 0.152 0.000 0.824 145 A HN 0.469 nan 8.150 nan 0.000 0.444 146 E N -0.641 119.643 120.200 0.140 0.000 2.004 146 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 146 E C 1.417 178.082 176.600 0.108 0.000 0.981 146 E CA 1.672 58.137 56.400 0.110 0.000 0.842 146 E CB 0.056 29.820 29.700 0.107 0.000 0.796 146 E HN 0.399 nan 8.360 nan 0.000 0.477 147 S N -2.926 112.855 115.700 0.134 0.000 7.068 147 S HA 0.075 4.544 4.470 -0.001 0.000 0.060 147 S C 0.808 175.520 174.600 0.188 0.000 1.412 147 S CA 0.452 58.732 58.200 0.134 0.000 1.149 147 S CB -0.792 62.467 63.200 0.098 0.000 1.418 147 S HN 0.330 nan 8.310 nan 0.000 0.543 148 G N 1.828 110.738 108.800 0.184 0.000 3.474 148 G HA2 0.306 4.265 3.960 -0.001 0.000 0.269 148 G HA3 0.306 4.265 3.960 -0.001 0.000 0.269 148 G C 0.560 175.685 174.900 0.376 0.000 1.339 148 G CA -0.035 45.215 45.100 0.250 0.000 1.258 148 G HN 0.586 nan 8.290 nan 0.000 0.560 149 Q N -0.812 119.186 119.800 0.330 0.000 2.391 149 Q HA 0.164 4.503 4.340 -0.001 0.000 0.211 149 Q C -0.074 176.068 176.000 0.237 0.000 0.908 149 Q CA 0.465 56.436 55.803 0.280 0.000 0.920 149 Q CB 1.398 30.246 28.738 0.184 0.000 1.056 149 Q HN 0.296 nan 8.270 nan 0.000 0.523 150 V N 1.678 121.774 119.914 0.304 0.000 2.488 150 V HA 0.365 4.484 4.120 -0.001 0.000 0.293 150 V C -1.314 175.047 176.094 0.445 0.000 1.027 150 V CA -0.968 61.456 62.300 0.206 0.000 0.862 150 V CB 0.634 32.541 31.823 0.140 0.000 1.008 150 V HN 0.217 nan 8.190 nan 0.000 0.428 151 Y N 3.436 123.953 120.300 0.361 0.000 2.655 151 Y HA 0.902 5.452 4.550 -0.001 0.000 0.336 151 Y C -1.596 174.289 175.900 -0.026 0.000 1.154 151 Y CA -2.090 56.123 58.100 0.189 0.000 1.055 151 Y CB 1.816 40.313 38.460 0.061 0.000 1.295 151 Y HN 0.446 nan 8.280 nan 0.000 0.465 152 F N 0.820 120.439 119.950 -0.551 0.000 2.605 152 F HA 0.853 5.379 4.527 -0.001 0.000 0.320 152 F C -0.836 174.498 175.800 -0.776 0.000 1.159 152 F CA -0.955 56.543 58.000 -0.836 0.000 0.999 152 F CB 1.845 39.879 39.000 -1.609 0.000 1.258 152 F HN 1.016 nan 8.300 nan 0.000 0.464 153 G N 5.077 113.217 108.800 -1.099 0.000 2.684 153 G HA2 0.720 4.679 3.960 -0.001 0.000 0.290 153 G HA3 0.720 4.679 3.960 -0.001 0.000 0.290 153 G C -1.961 172.384 174.900 -0.925 0.000 1.425 153 G CA -0.579 43.886 45.100 -1.059 0.000 0.822 153 G HN 1.154 nan 8.290 nan 0.000 0.482 154 I N -2.098 118.239 120.570 -0.388 0.000 2.841 154 I HA 0.854 5.023 4.170 -0.001 0.000 0.298 154 I C -2.035 174.157 176.117 0.124 0.000 1.304 154 I CA -1.282 59.979 61.300 -0.064 0.000 1.019 154 I CB 2.456 40.403 38.000 -0.088 0.000 1.282 154 I HN 0.608 nan 8.210 nan 0.000 0.432 155 I N 4.085 124.788 120.570 0.220 0.000 2.619 155 I HA 0.787 4.957 4.170 -0.001 0.000 0.292 155 I C -0.479 175.651 176.117 0.021 0.000 1.100 155 I CA -0.434 60.949 61.300 0.138 0.000 1.043 155 I CB 2.019 40.097 38.000 0.131 0.000 1.239 155 I HN 0.841 nan 8.210 nan 0.000 0.420 156 A N 7.955 130.672 122.820 -0.172 0.000 2.347 156 A HA 0.606 4.925 4.320 -0.001 0.000 0.287 156 A C -0.320 177.091 177.584 -0.288 0.000 1.199 156 A CA -0.280 51.409 52.037 -0.580 0.000 0.851 156 A CB -0.274 18.357 19.000 -0.616 0.000 1.118 156 A HN 0.773 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 4.339 4.340 -0.001 0.000 0.249 157 L CA 0.000 54.768 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