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 3k3l_1_B DATA FIRST_RESID 8 DATA SEQUENCE IPAPPLSKVP LQQNFQDNQF QGKWYVVGLA XNAILXXXXX XXXMYATIYE DATA SEQUENCE LXXDKSYNVT SVLFRKKKcD YWIRTFVPGS QPGEFTLGNI KSYPGLTSYL DATA SEQUENCE VRVVSTNYNQ HAMVFFKKVS QNREYFKITL YGRTKEXXXE LKENFIRFSK DATA SEQUENCE SLGLPEXXXV FPVPIDQcID G 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.104 176.117 -0.021 0.000 1.063 8 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 8 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 9 P HA 0.469 nan 4.420 nan 0.000 0.272 9 P C 0.075 177.355 177.300 -0.034 0.000 1.223 9 P CA -0.208 62.876 63.100 -0.026 0.000 0.784 9 P CB 0.920 32.604 31.700 -0.026 0.000 0.923 10 A N 3.277 126.077 122.820 -0.033 0.000 2.362 10 A HA 0.490 4.810 4.320 0.000 0.000 0.276 10 A C -1.706 175.851 177.584 -0.046 0.000 1.153 10 A CA -0.889 51.124 52.037 -0.040 0.000 0.813 10 A CB -0.892 18.085 19.000 -0.038 0.000 1.081 10 A HN 0.470 nan 8.150 nan 0.000 0.507 11 P HA 0.449 nan 4.420 nan 0.000 0.276 11 P C -2.544 174.724 177.300 -0.053 0.000 1.261 11 P CA -1.120 61.943 63.100 -0.061 0.000 0.800 11 P CB -0.226 31.422 31.700 -0.085 0.000 1.066 12 P HA 0.101 nan 4.420 nan 0.000 0.274 12 P C 1.221 178.496 177.300 -0.043 0.000 1.256 12 P CA -0.302 62.772 63.100 -0.042 0.000 0.795 12 P CB 0.181 31.859 31.700 -0.036 0.000 1.038 13 L N -0.285 120.914 121.223 -0.040 0.000 2.275 13 L HA -0.059 4.281 4.340 0.000 0.000 0.215 13 L C 2.747 179.599 176.870 -0.030 0.000 1.119 13 L CA 2.567 57.384 54.840 -0.038 0.000 0.790 13 L CB -2.466 39.567 42.059 -0.043 0.000 0.919 13 L HN 0.681 nan 8.230 nan 0.000 0.443 14 S N -0.388 115.295 115.700 -0.029 0.000 2.383 14 S HA -0.188 4.282 4.470 0.000 0.000 0.227 14 S C 2.097 176.686 174.600 -0.019 0.000 1.026 14 S CA 1.408 59.595 58.200 -0.023 0.000 0.981 14 S CB -0.380 62.806 63.200 -0.023 0.000 0.818 14 S HN 0.767 nan 8.310 nan 0.000 0.472 15 K N 0.656 121.038 120.400 -0.031 0.000 2.469 15 K HA 0.425 4.745 4.320 0.000 0.000 0.201 15 K C -0.135 176.442 176.600 -0.039 0.000 1.028 15 K CA 0.339 56.600 56.287 -0.044 0.000 1.170 15 K CB 0.334 32.789 32.500 -0.075 0.000 0.874 15 K HN 0.375 nan 8.250 nan 0.000 0.507 16 V N 2.288 122.208 119.914 0.010 0.000 2.538 16 V HA 0.223 4.343 4.120 0.000 0.000 0.265 16 V C -2.498 173.637 176.094 0.068 0.000 0.977 16 V CA -1.915 60.440 62.300 0.091 0.000 0.852 16 V CB 0.694 32.550 31.823 0.054 0.000 1.058 16 V HN -0.081 nan 8.190 nan 0.000 0.462 17 P HA 0.701 nan 4.420 nan 0.000 0.275 17 P C -0.237 177.046 177.300 -0.029 0.000 1.266 17 P CA 0.028 63.138 63.100 0.016 0.000 0.793 17 P CB 1.549 33.264 31.700 0.024 0.000 1.074 18 L N 0.385 121.577 121.223 -0.051 0.000 2.334 18 L HA 0.495 4.835 4.340 0.000 0.000 0.273 18 L C 0.425 177.250 176.870 -0.076 0.000 1.013 18 L CA -1.199 53.592 54.840 -0.081 0.000 0.816 18 L CB 0.737 42.742 42.059 -0.090 0.000 1.278 18 L HN 0.423 nan 8.230 nan 0.000 0.431 19 Q N 1.970 121.716 119.800 -0.090 0.000 2.296 19 Q HA 0.470 4.810 4.340 0.000 0.000 0.262 19 Q C 0.138 176.104 176.000 -0.056 0.000 0.981 19 Q CA 0.640 56.399 55.803 -0.073 0.000 0.905 19 Q CB 1.049 29.741 28.738 -0.078 0.000 1.186 19 Q HN 1.132 nan 8.270 nan 0.000 0.399 20 Q N 3.391 123.166 119.800 -0.041 0.000 2.313 20 Q HA 0.122 4.462 4.340 0.000 0.000 0.266 20 Q C 0.286 176.272 176.000 -0.022 0.000 0.989 20 Q CA 0.253 56.037 55.803 -0.031 0.000 0.890 20 Q CB 0.144 28.868 28.738 -0.023 0.000 1.200 20 Q HN 0.779 nan 8.270 nan 0.000 0.396 21 N N -0.940 117.748 118.700 -0.020 0.000 2.648 21 N HA -0.128 4.612 4.740 0.000 0.000 0.265 21 N C -0.623 174.885 175.510 -0.003 0.000 1.100 21 N CA 1.218 54.262 53.050 -0.009 0.000 0.715 21 N CB -2.051 36.434 38.487 -0.003 0.000 0.881 21 N HN 1.259 nan 8.380 nan 0.000 0.548 22 F N -0.187 119.758 119.950 -0.009 0.000 2.484 22 F HA 0.610 5.137 4.527 0.000 0.000 0.360 22 F C 1.333 177.153 175.800 0.033 0.000 1.101 22 F CA 0.052 58.054 58.000 0.004 0.000 1.251 22 F CB 0.020 39.009 39.000 -0.019 0.000 1.132 22 F HN 0.707 nan 8.300 nan 0.000 0.570 23 Q N 2.512 122.345 119.800 0.055 0.000 2.462 23 Q HA 0.425 4.765 4.340 0.000 0.000 0.247 23 Q C 0.593 176.656 176.000 0.104 0.000 1.044 23 Q CA -0.047 55.798 55.803 0.070 0.000 0.803 23 Q CB 0.284 29.060 28.738 0.063 0.000 1.190 23 Q HN 0.950 nan 8.270 nan 0.000 0.507 24 D N 1.293 121.762 120.400 0.115 0.000 2.178 24 D HA -0.201 4.439 4.640 0.000 0.000 0.202 24 D C 1.369 177.740 176.300 0.120 0.000 0.974 24 D CA 1.667 55.756 54.000 0.148 0.000 0.841 24 D CB -0.548 40.347 40.800 0.158 0.000 0.953 24 D HN 0.656 nan 8.370 nan 0.000 0.478 25 N N 0.282 119.036 118.700 0.090 0.000 2.171 25 N HA -0.148 4.592 4.740 0.000 0.000 0.184 25 N C 2.060 177.614 175.510 0.073 0.000 1.021 25 N CA 1.486 54.578 53.050 0.070 0.000 0.854 25 N CB -1.062 37.455 38.487 0.051 0.000 0.994 25 N HN 0.240 nan 8.380 nan 0.000 0.426 26 Q N -2.192 117.658 119.800 0.083 0.000 2.444 26 Q HA 0.389 4.729 4.340 0.000 0.000 0.206 26 Q C 0.191 176.281 176.000 0.151 0.000 0.948 26 Q CA 0.645 56.501 55.803 0.088 0.000 0.946 26 Q CB -0.756 28.026 28.738 0.075 0.000 1.027 26 Q HN 1.021 nan 8.270 nan 0.000 0.513 27 F N -1.375 118.692 119.950 0.196 0.000 2.708 27 F HA 0.750 5.277 4.527 0.000 0.000 0.344 27 F C 0.667 176.673 175.800 0.342 0.000 1.447 27 F CA 0.357 58.559 58.000 0.338 0.000 1.140 27 F CB -0.319 38.842 39.000 0.268 0.000 1.657 27 F HN 0.203 nan 8.300 nan 0.000 0.598 28 Q N -0.748 119.234 119.800 0.303 0.000 2.602 28 Q HA 0.509 4.849 4.340 0.000 0.000 0.183 28 Q C 1.322 177.355 176.000 0.056 0.000 0.596 28 Q CA 1.011 56.916 55.803 0.171 0.000 0.882 28 Q CB -0.617 28.214 28.738 0.155 0.000 0.933 28 Q HN 2.235 nan 8.270 nan 0.000 0.312 29 G N -0.605 108.196 108.800 0.000 0.000 3.504 29 G HA2 0.450 4.410 3.960 0.000 0.000 0.157 29 G HA3 0.450 4.410 3.960 0.000 0.000 0.157 29 G C -1.024 173.830 174.900 -0.076 0.000 1.245 29 G CA 0.695 45.754 45.100 -0.070 0.000 1.410 29 G HN 0.416 nan 8.290 nan 0.000 0.731 30 K N 0.296 120.567 120.400 -0.215 0.000 2.244 30 K HA 0.503 4.823 4.320 0.000 0.000 0.260 30 K C -1.991 174.437 176.600 -0.286 0.000 0.951 30 K CA -0.795 55.411 56.287 -0.134 0.000 0.826 30 K CB 1.685 34.129 32.500 -0.093 0.000 1.108 30 K HN 0.357 nan 8.250 nan 0.000 0.433 31 W N 1.802 123.099 121.300 -0.005 0.000 2.532 31 W HA 0.375 5.035 4.660 0.000 0.000 0.321 31 W C 0.131 176.657 176.519 0.012 0.000 1.037 31 W CA -0.588 56.762 57.345 0.009 0.000 1.220 31 W CB 0.865 30.338 29.460 0.022 0.000 1.361 31 W HN 0.486 nan 8.180 nan 0.000 0.468 32 Y N 1.967 122.398 120.300 0.218 0.000 2.436 32 Y HA 0.572 5.122 4.550 0.000 0.000 0.343 32 Y C 0.319 176.325 175.900 0.177 0.000 1.008 32 Y CA -1.450 56.738 58.100 0.148 0.000 1.241 32 Y CB -0.365 38.146 38.460 0.086 0.000 1.153 32 Y HN 0.622 nan 8.280 nan 0.000 0.521 33 V N 3.340 123.340 119.914 0.143 0.000 2.421 33 V HA 0.519 4.639 4.120 0.000 0.000 0.271 33 V C 0.708 176.860 176.094 0.096 0.000 1.031 33 V CA 0.607 62.981 62.300 0.124 0.000 1.032 33 V CB 0.279 32.164 31.823 0.105 0.000 1.009 33 V HN 1.801 nan 8.190 nan 0.000 0.477 34 V N 4.086 124.056 119.914 0.094 0.000 2.940 34 V HA 0.805 4.925 4.120 0.000 0.000 0.366 34 V C 0.526 176.659 176.094 0.066 0.000 1.353 34 V CA 0.331 62.675 62.300 0.074 0.000 1.232 34 V CB 0.204 32.071 31.823 0.073 0.000 1.278 34 V HN 1.403 nan 8.190 nan 0.000 0.546 35 G N -0.793 108.049 108.800 0.071 0.000 2.717 35 G HA2 0.696 4.656 3.960 0.000 0.000 0.300 35 G HA3 0.696 4.656 3.960 0.000 0.000 0.300 35 G C -1.464 173.486 174.900 0.083 0.000 1.424 35 G CA 0.324 45.467 45.100 0.070 0.000 1.033 35 G HN 1.560 nan 8.290 nan 0.000 0.577 36 L N 0.838 122.106 121.223 0.076 0.000 2.481 36 L HA 0.939 5.279 4.340 0.000 0.000 0.255 36 L C 0.717 177.632 176.870 0.075 0.000 1.192 36 L CA -0.231 54.657 54.840 0.080 0.000 0.924 36 L CB 0.253 42.348 42.059 0.060 0.000 1.179 36 L HN 1.825 nan 8.230 nan 0.000 0.491 40 A N 0.642 123.468 122.820 0.009 0.000 3.159 40 A HA 0.743 5.063 4.320 0.000 0.000 0.301 40 A C 0.334 177.927 177.584 0.015 0.000 1.271 40 A CA 0.392 52.435 52.037 0.010 0.000 0.998 40 A CB -1.129 17.877 19.000 0.011 0.000 1.101 40 A HN 1.338 nan 8.150 nan 0.000 0.610 41 I N 0.693 121.272 120.570 0.016 0.000 2.301 41 I HA 0.695 4.865 4.170 0.000 0.000 0.292 41 I C -0.234 175.894 176.117 0.017 0.000 1.046 41 I CA -0.577 60.736 61.300 0.021 0.000 1.282 41 I CB 0.456 38.472 38.000 0.026 0.000 1.409 41 I HN 0.408 nan 8.210 nan 0.000 0.484 52 Y N -2.308 118.007 120.300 0.025 0.000 2.963 52 Y HA 0.857 5.408 4.550 0.000 0.000 0.403 52 Y C -0.538 175.385 175.900 0.038 0.000 1.137 52 Y CA -0.853 57.262 58.100 0.025 0.000 1.267 52 Y CB -1.079 37.392 38.460 0.018 0.000 1.553 52 Y HN 2.939 nan 8.280 nan 0.000 0.491 53 A N -0.079 122.763 122.820 0.038 0.000 2.552 53 A HA 1.175 5.495 4.320 0.000 0.000 0.288 53 A C -0.073 177.543 177.584 0.054 0.000 1.193 53 A CA -0.296 51.778 52.037 0.062 0.000 0.713 53 A CB 0.877 19.915 19.000 0.063 0.000 1.305 53 A HN 2.868 nan 8.150 nan 0.000 0.424 54 T N -0.589 114.018 114.554 0.089 0.000 2.879 54 T HA 0.757 5.107 4.350 0.000 0.000 0.290 54 T C -0.380 174.372 174.700 0.087 0.000 0.993 54 T CA 0.244 62.381 62.100 0.061 0.000 0.975 54 T CB 0.341 69.243 68.868 0.057 0.000 0.981 54 T HN 2.226 nan 8.240 nan 0.000 0.439 55 I N 1.008 121.591 120.570 0.023 0.000 2.321 55 I HA 0.825 4.995 4.170 0.000 0.000 0.291 55 I C 0.039 176.145 176.117 -0.019 0.000 0.998 55 I CA -1.347 59.963 61.300 0.018 0.000 1.227 55 I CB -0.422 37.572 38.000 -0.011 0.000 1.368 55 I HN 1.144 nan 8.210 nan 0.000 0.466 56 Y N 2.882 123.193 120.300 0.018 0.000 2.587 56 Y HA 0.757 5.307 4.550 0.000 0.000 0.328 56 Y C 0.308 176.195 175.900 -0.023 0.000 0.980 56 Y CA -0.674 57.401 58.100 -0.042 0.000 1.272 56 Y CB -0.280 38.172 38.460 -0.013 0.000 1.094 56 Y HN 1.434 nan 8.280 nan 0.000 0.503 57 E N 2.066 122.239 120.200 -0.045 0.000 2.129 57 E HA 0.679 5.029 4.350 0.000 0.000 0.283 57 E C 0.257 176.843 176.600 -0.024 0.000 1.080 57 E CA 0.251 56.636 56.400 -0.026 0.000 0.867 57 E CB 0.216 29.900 29.700 -0.027 0.000 1.056 57 E HN 2.142 nan 8.360 nan 0.000 0.404 62 K N -0.561 119.866 120.400 0.046 0.000 3.606 62 K HA -0.149 4.171 4.320 0.000 0.000 0.255 62 K C 0.836 177.484 176.600 0.079 0.000 1.053 62 K CA 1.273 57.599 56.287 0.064 0.000 1.054 62 K CB -2.646 29.895 32.500 0.068 0.000 1.288 62 K HN 0.716 nan 8.250 nan 0.000 0.553 63 S N -1.852 113.886 115.700 0.063 0.000 2.641 63 S HA 0.703 5.173 4.470 0.000 0.000 0.261 63 S C 0.298 174.908 174.600 0.016 0.000 1.257 63 S CA 0.593 58.830 58.200 0.061 0.000 0.983 63 S CB 0.640 63.876 63.200 0.059 0.000 0.990 63 S HN 1.889 nan 8.310 nan 0.000 0.572 64 Y N -1.165 119.122 120.300 -0.022 0.000 2.373 64 Y HA 0.608 5.158 4.550 0.000 0.000 0.327 64 Y C -0.034 175.818 175.900 -0.080 0.000 1.036 64 Y CA -0.829 57.218 58.100 -0.087 0.000 1.265 64 Y CB -0.307 38.017 38.460 -0.228 0.000 1.108 64 Y HN 1.058 nan 8.280 nan 0.000 0.471 65 N N 1.216 119.879 118.700 -0.063 0.000 2.405 65 N HA 0.643 5.383 4.740 0.000 0.000 0.260 65 N C -0.254 175.174 175.510 -0.137 0.000 1.152 65 N CA 0.335 53.346 53.050 -0.066 0.000 0.948 65 N CB 0.924 39.391 38.487 -0.033 0.000 1.111 65 N HN 1.999 nan 8.380 nan 0.000 0.485 66 V N 0.890 120.665 119.914 -0.233 0.000 2.427 66 V HA 0.834 4.954 4.120 0.000 0.000 0.286 66 V C 0.688 176.662 176.094 -0.200 0.000 1.034 66 V CA -0.591 61.510 62.300 -0.332 0.000 0.893 66 V CB 1.543 32.894 31.823 -0.786 0.000 0.982 66 V HN 0.775 nan 8.190 nan 0.000 0.452 67 T N 3.504 117.977 114.554 -0.136 0.000 2.848 67 T HA 0.735 5.085 4.350 0.000 0.000 0.285 67 T C -0.087 174.575 174.700 -0.063 0.000 0.995 67 T CA 0.326 62.378 62.100 -0.081 0.000 0.970 67 T CB 0.854 69.692 68.868 -0.050 0.000 0.976 67 T HN 1.667 nan 8.240 nan 0.000 0.441 68 S N 3.676 119.346 115.700 -0.050 0.000 2.532 68 S HA 0.739 5.209 4.470 0.000 0.000 0.318 68 S C 0.272 174.862 174.600 -0.016 0.000 1.083 68 S CA -0.529 57.653 58.200 -0.031 0.000 1.131 68 S CB 0.004 63.181 63.200 -0.039 0.000 0.973 68 S HN 1.293 nan 8.310 nan 0.000 0.468 69 V N 1.803 121.712 119.914 -0.008 0.000 2.470 69 V HA 0.808 4.928 4.120 0.000 0.000 0.276 69 V C 0.138 176.233 176.094 0.002 0.000 1.040 69 V CA -0.035 62.262 62.300 -0.004 0.000 1.008 69 V CB 0.462 32.283 31.823 -0.003 0.000 0.990 69 V HN 1.562 nan 8.190 nan 0.000 0.477 70 L N 3.702 124.925 121.223 0.001 0.000 2.455 70 L HA 0.904 5.244 4.340 0.000 0.000 0.264 70 L C -0.128 176.744 176.870 0.003 0.000 0.968 70 L CA -0.456 54.387 54.840 0.004 0.000 0.827 70 L CB 0.814 42.875 42.059 0.003 0.000 1.317 70 L HN 1.882 nan 8.230 nan 0.000 0.407 71 F N 1.276 121.229 119.950 0.005 0.000 2.438 71 F HA 0.887 5.414 4.527 0.000 0.000 0.360 71 F C 0.459 176.261 175.800 0.005 0.000 1.118 71 F CA -0.148 57.855 58.000 0.004 0.000 1.164 71 F CB -0.203 38.800 39.000 0.005 0.000 1.131 71 F HN 1.650 nan 8.300 nan 0.000 0.527 72 R N 2.160 122.662 120.500 0.004 0.000 2.621 72 R HA 0.878 5.218 4.340 0.000 0.000 0.284 72 R C 0.703 177.005 176.300 0.003 0.000 0.998 72 R CA -0.087 56.016 56.100 0.004 0.000 0.895 72 R CB 0.245 30.547 30.300 0.004 0.000 1.195 72 R HN 2.570 nan 8.270 nan 0.000 0.450 73 K N -0.510 119.892 120.400 0.004 0.000 3.069 73 K HA 0.113 4.433 4.320 0.000 0.000 0.267 73 K C 1.321 177.923 176.600 0.002 0.000 1.082 73 K CA 2.684 58.972 56.287 0.003 0.000 0.782 73 K CB -3.204 29.297 32.500 0.003 0.000 1.230 73 K HN 2.897 nan 8.250 nan 0.000 0.488 74 K N -1.299 119.103 120.400 0.003 0.000 3.349 74 K HA -0.216 4.104 4.320 0.000 0.000 0.310 74 K C 0.210 176.811 176.600 0.001 0.000 1.267 74 K CA 3.309 59.597 56.287 0.002 0.000 0.920 74 K CB -2.564 29.938 32.500 0.002 0.000 1.240 74 K HN 2.434 nan 8.250 nan 0.000 0.453 75 K N -0.473 119.928 120.400 0.001 0.000 2.581 75 K HA 0.543 4.863 4.320 0.000 0.000 0.249 75 K C -0.529 176.071 176.600 0.000 0.000 0.966 75 K CA -0.204 56.084 56.287 0.000 0.000 0.811 75 K CB 1.422 33.922 32.500 -0.000 0.000 1.223 75 K HN 0.318 nan 8.250 nan 0.000 0.438 76 c N 3.307 121.906 118.600 -0.000 0.000 2.531 76 c HA 0.139 4.709 4.570 0.000 0.000 0.401 76 c C 0.879 174.968 174.090 -0.001 0.000 1.473 76 c CA 0.723 57.051 56.329 -0.001 0.000 1.472 76 c CB -1.840 40.669 42.510 -0.002 0.000 2.429 76 c HN 0.848 nan 8.230 nan 0.000 0.620 77 D N 1.251 121.651 120.400 -0.000 0.000 2.339 77 D HA 0.557 5.197 4.640 0.000 0.000 0.245 77 D C -0.119 176.180 176.300 -0.002 0.000 1.115 77 D CA 0.317 54.317 54.000 -0.001 0.000 0.917 77 D CB 0.511 41.311 40.800 0.001 0.000 1.192 77 D HN 0.927 nan 8.370 nan 0.000 0.428 78 Y N -2.843 117.455 120.300 -0.002 0.000 2.409 78 Y HA 0.706 5.256 4.550 0.000 0.000 0.339 78 Y C 0.006 175.906 175.900 -0.001 0.000 1.033 78 Y CA -1.049 57.049 58.100 -0.004 0.000 1.094 78 Y CB 0.512 38.969 38.460 -0.005 0.000 1.210 78 Y HN 1.529 nan 8.280 nan 0.000 0.456 79 W N 0.849 122.147 121.300 -0.004 0.000 3.889 79 W HA 0.748 5.408 4.660 0.000 0.000 0.310 79 W C -1.274 175.243 176.519 -0.004 0.000 1.167 79 W CA -0.824 56.522 57.345 0.002 0.000 1.299 79 W CB -0.171 29.289 29.460 0.001 0.000 1.214 79 W HN 2.019 nan 8.180 nan 0.000 0.451 80 I N 0.558 121.133 120.570 0.010 0.000 2.892 80 I HA 1.114 5.284 4.170 0.000 0.000 0.306 80 I C -0.238 175.907 176.117 0.047 0.000 1.078 80 I CA -1.155 60.146 61.300 0.003 0.000 1.032 80 I CB 1.225 39.224 38.000 -0.002 0.000 1.229 80 I HN 2.085 nan 8.210 nan 0.000 0.435 81 R N 2.181 122.700 120.500 0.032 0.000 2.634 81 R HA 0.949 5.289 4.340 0.000 0.000 0.263 81 R C -0.262 176.100 176.300 0.103 0.000 1.060 81 R CA 0.095 56.266 56.100 0.118 0.000 0.898 81 R CB 0.165 30.533 30.300 0.113 0.000 1.253 81 R HN 2.751 nan 8.270 nan 0.000 0.461 82 T N 0.903 115.571 114.554 0.191 0.000 2.799 82 T HA 0.726 5.076 4.350 0.000 0.000 0.286 82 T C -0.438 174.491 174.700 0.382 0.000 0.973 82 T CA -0.388 61.825 62.100 0.188 0.000 1.035 82 T CB 0.098 69.045 68.868 0.132 0.000 0.932 82 T HN 0.480 nan 8.240 nan 0.000 0.469 83 F N 2.912 122.832 119.950 -0.050 0.000 2.361 83 F HA 0.536 5.063 4.527 0.000 0.000 0.364 83 F C 0.677 176.456 175.800 -0.034 0.000 1.117 83 F CA -1.125 56.837 58.000 -0.064 0.000 1.071 83 F CB 1.354 40.202 39.000 -0.254 0.000 1.188 83 F HN 0.574 nan 8.300 nan 0.000 0.464 84 V N 5.606 125.643 119.914 0.205 0.000 2.432 84 V HA 0.444 4.564 4.120 0.000 0.000 0.275 84 V C -2.387 173.911 176.094 0.341 0.000 1.043 84 V CA -2.645 59.777 62.300 0.204 0.000 0.925 84 V CB 0.519 32.427 31.823 0.142 0.000 0.985 84 V HN 0.331 nan 8.190 nan 0.000 0.466 85 P HA 0.067 nan 4.420 nan 0.000 0.263 85 P C 0.728 178.130 177.300 0.170 0.000 1.168 85 P CA 1.105 64.439 63.100 0.390 0.000 0.759 85 P CB 0.603 32.453 31.700 0.249 0.000 0.782 86 G N 1.399 110.215 108.800 0.027 0.000 2.543 86 G HA2 0.222 4.183 3.960 0.000 0.000 0.267 86 G HA3 0.222 4.183 3.960 0.000 0.000 0.267 86 G C 1.018 175.898 174.900 -0.034 0.000 1.406 86 G CA -0.248 44.831 45.100 -0.034 0.000 1.048 86 G HN 0.395 nan 8.290 nan 0.000 0.548 87 S N -0.646 115.025 115.700 -0.048 0.000 2.357 87 S HA 0.199 4.669 4.470 0.000 0.000 0.221 87 S C 1.439 176.011 174.600 -0.046 0.000 1.031 87 S CA 1.610 59.789 58.200 -0.035 0.000 0.982 87 S CB -0.515 62.664 63.200 -0.035 0.000 0.853 87 S HN 1.081 nan 8.310 nan 0.000 0.458 88 Q N 1.713 121.467 119.800 -0.077 0.000 2.309 88 Q HA 0.631 4.971 4.340 0.000 0.000 0.264 88 Q C -3.205 172.719 176.000 -0.127 0.000 1.008 88 Q CA -2.758 52.995 55.803 -0.082 0.000 0.853 88 Q CB -0.397 28.293 28.738 -0.080 0.000 1.314 88 Q HN 0.156 nan 8.270 nan 0.000 0.448 89 P HA 0.308 nan 4.420 nan 0.000 0.264 89 P C 1.032 178.209 177.300 -0.206 0.000 1.183 89 P CA 1.965 64.993 63.100 -0.120 0.000 0.763 89 P CB 0.783 32.455 31.700 -0.047 0.000 0.807 90 G N -0.032 108.545 108.800 -0.372 0.000 2.259 90 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 90 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 90 G C 0.253 174.681 174.900 -0.786 0.000 1.001 90 G CA 0.130 44.956 45.100 -0.456 0.000 0.627 90 G HN 0.866 nan 8.290 nan 0.000 0.501 91 E N 0.106 119.861 120.200 -0.741 0.000 2.216 91 E HA 0.783 5.133 4.350 0.000 0.000 0.279 91 E C -0.674 175.442 176.600 -0.806 0.000 0.997 91 E CA -0.432 55.599 56.400 -0.614 0.000 0.817 91 E CB 0.991 30.513 29.700 -0.298 0.000 1.096 91 E HN 0.727 nan 8.360 nan 0.000 0.393 92 F N -0.154 119.763 119.950 -0.056 0.000 2.588 92 F HA 0.741 5.268 4.527 0.000 0.000 0.310 92 F C 0.929 176.667 175.800 -0.102 0.000 1.082 92 F CA -0.554 57.411 58.000 -0.059 0.000 0.929 92 F CB 2.764 41.734 39.000 -0.051 0.000 1.254 92 F HN 0.702 nan 8.300 nan 0.000 0.455 93 T N 1.011 115.649 114.554 0.140 0.000 2.950 93 T HA 0.642 4.992 4.350 0.000 0.000 0.288 93 T C -0.488 174.225 174.700 0.021 0.000 1.035 93 T CA -0.757 61.393 62.100 0.083 0.000 1.028 93 T CB 1.112 70.028 68.868 0.080 0.000 1.109 93 T HN 0.520 nan 8.240 nan 0.000 0.514 94 L N 1.539 122.763 121.223 0.002 0.000 2.476 94 L HA 0.588 4.928 4.340 0.000 0.000 0.264 94 L C 1.667 178.549 176.870 0.018 0.000 1.224 94 L CA 0.691 55.432 54.840 -0.165 0.000 0.821 94 L CB 0.439 42.233 42.059 -0.442 0.000 1.101 94 L HN 1.149 nan 8.230 nan 0.000 0.488 95 G N 0.351 109.209 108.800 0.097 0.000 2.679 95 G HA2 -0.027 3.933 3.960 0.000 0.000 0.185 95 G HA3 -0.027 3.933 3.960 0.000 0.000 0.185 95 G C 0.796 175.794 174.900 0.163 0.000 1.656 95 G CA 0.412 45.606 45.100 0.156 0.000 0.892 95 G HN 1.363 nan 8.290 nan 0.000 0.389 96 N N 0.503 119.310 118.700 0.178 0.000 2.819 96 N HA 0.418 5.158 4.740 0.000 0.000 0.284 96 N C 1.504 177.124 175.510 0.183 0.000 1.196 96 N CA 0.674 53.781 53.050 0.095 0.000 1.114 96 N CB -0.607 37.860 38.487 -0.035 0.000 1.437 96 N HN 0.927 nan 8.380 nan 0.000 0.518 97 I N -0.082 120.614 120.570 0.210 0.000 2.315 97 I HA -0.106 4.064 4.170 0.000 0.000 0.251 97 I C 2.776 179.014 176.117 0.203 0.000 1.125 97 I CA 2.640 64.089 61.300 0.249 0.000 1.392 97 I CB -1.721 36.354 38.000 0.125 0.000 1.065 97 I HN 0.864 nan 8.210 nan 0.000 0.424 98 K N 0.599 121.055 120.400 0.094 0.000 2.283 98 K HA 0.142 4.462 4.320 0.000 0.000 0.202 98 K C 2.317 178.909 176.600 -0.013 0.000 1.048 98 K CA 1.743 58.056 56.287 0.042 0.000 0.948 98 K CB -1.571 30.940 32.500 0.018 0.000 0.742 98 K HN 1.199 nan 8.250 nan 0.000 0.458 99 S N -0.271 115.365 115.700 -0.106 0.000 2.562 99 S HA 0.270 4.740 4.470 0.000 0.000 0.221 99 S C 0.438 174.796 174.600 -0.404 0.000 0.975 99 S CA 0.022 58.054 58.200 -0.281 0.000 0.918 99 S CB -0.308 62.648 63.200 -0.408 0.000 0.772 99 S HN 0.541 nan 8.310 nan 0.000 0.531 100 Y N 1.977 122.265 120.300 -0.021 0.000 2.491 100 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 100 Y C -2.584 173.312 175.900 -0.008 0.000 0.969 100 Y CA -2.933 55.154 58.100 -0.022 0.000 1.241 100 Y CB 0.607 39.041 38.460 -0.043 0.000 1.105 100 Y HN -0.016 nan 8.280 nan 0.000 0.503 101 P HA 0.198 nan 4.420 nan 0.000 0.270 101 P C 0.931 178.277 177.300 0.075 0.000 1.242 101 P CA 0.851 63.989 63.100 0.064 0.000 0.768 101 P CB 0.914 32.635 31.700 0.033 0.000 0.820 102 G N 1.407 110.248 108.800 0.069 0.000 2.436 102 G HA2 -0.215 3.745 3.960 0.000 0.000 0.204 102 G HA3 -0.215 3.745 3.960 0.000 0.000 0.204 102 G C 0.366 175.307 174.900 0.068 0.000 1.026 102 G CA -0.219 44.917 45.100 0.060 0.000 0.658 102 G HN 0.714 nan 8.290 nan 0.000 0.499 103 L N 1.875 123.152 121.223 0.090 0.000 2.600 103 L HA 0.812 5.152 4.340 0.000 0.000 0.278 103 L C 1.972 178.893 176.870 0.085 0.000 1.139 103 L CA 1.777 56.672 54.840 0.091 0.000 0.933 103 L CB -1.318 40.789 42.059 0.080 0.000 1.266 103 L HN 1.338 nan 8.230 nan 0.000 0.471 104 T N 0.320 114.916 114.554 0.070 0.000 2.852 104 T HA 0.343 4.693 4.350 0.000 0.000 0.256 104 T C 1.125 175.863 174.700 0.063 0.000 1.038 104 T CA 1.583 63.717 62.100 0.057 0.000 1.141 104 T CB 0.043 68.936 68.868 0.041 0.000 0.869 104 T HN 0.718 nan 8.240 nan 0.000 0.439 105 S N -1.355 114.388 115.700 0.072 0.000 2.569 105 S HA 0.689 5.159 4.470 0.000 0.000 0.280 105 S C -1.950 172.729 174.600 0.131 0.000 1.111 105 S CA -0.574 57.672 58.200 0.076 0.000 0.887 105 S CB 1.941 65.160 63.200 0.033 0.000 1.095 105 S HN 0.427 nan 8.310 nan 0.000 0.476 106 Y N 0.272 120.550 120.300 -0.037 0.000 2.482 106 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 106 Y C -1.123 174.739 175.900 -0.063 0.000 1.091 106 Y CA -0.637 57.427 58.100 -0.060 0.000 1.027 106 Y CB 0.982 39.379 38.460 -0.106 0.000 1.306 106 Y HN 0.827 nan 8.280 nan 0.000 0.446 107 L N 3.636 124.683 121.223 -0.294 0.000 2.445 107 L HA 1.022 5.362 4.340 0.000 0.000 0.262 107 L C -1.590 175.149 176.870 -0.218 0.000 0.974 107 L CA -0.415 54.325 54.840 -0.165 0.000 0.822 107 L CB 1.161 43.138 42.059 -0.137 0.000 1.339 107 L HN 1.123 nan 8.230 nan 0.000 0.409 108 V N 1.069 120.913 119.914 -0.115 0.000 2.445 108 V HA 0.917 5.037 4.120 0.000 0.000 0.283 108 V C -0.005 176.004 176.094 -0.141 0.000 1.014 108 V CA -0.287 61.947 62.300 -0.110 0.000 0.852 108 V CB 1.105 32.927 31.823 -0.001 0.000 1.021 108 V HN 1.814 nan 8.190 nan 0.000 0.435 109 R N 3.455 123.824 120.500 -0.220 0.000 2.338 109 R HA 0.926 5.266 4.340 0.000 0.000 0.317 109 R C -0.289 175.874 176.300 -0.229 0.000 0.968 109 R CA 0.068 56.032 56.100 -0.227 0.000 0.849 109 R CB 1.037 31.232 30.300 -0.176 0.000 1.128 109 R HN 2.370 nan 8.270 nan 0.000 0.448 110 V N 2.506 122.290 119.914 -0.218 0.000 2.427 110 V HA 0.577 4.697 4.120 0.000 0.000 0.268 110 V C 1.462 177.449 176.094 -0.179 0.000 1.046 110 V CA 0.554 62.741 62.300 -0.189 0.000 0.970 110 V CB 0.601 32.344 31.823 -0.134 0.000 1.001 110 V HN 1.188 nan 8.190 nan 0.000 0.476 111 V N 3.576 123.368 119.914 -0.203 0.000 2.374 111 V HA 0.550 4.670 4.120 0.000 0.000 0.241 111 V C 1.359 177.337 176.094 -0.193 0.000 1.034 111 V CA 2.026 64.209 62.300 -0.195 0.000 1.037 111 V CB -0.504 31.148 31.823 -0.286 0.000 0.682 111 V HN 1.349 nan 8.190 nan 0.000 0.463 112 S N -0.996 114.569 115.700 -0.226 0.000 2.548 112 S HA 0.857 5.327 4.470 0.000 0.000 0.286 112 S C -0.183 174.328 174.600 -0.149 0.000 1.098 112 S CA 0.016 58.109 58.200 -0.177 0.000 0.930 112 S CB 1.434 64.510 63.200 -0.207 0.000 1.070 112 S HN 1.661 nan 8.310 nan 0.000 0.480 113 T N -0.428 114.074 114.554 -0.086 0.000 3.842 113 T HA 0.637 4.987 4.350 0.000 0.000 0.336 113 T C 0.375 175.088 174.700 0.022 0.000 0.900 113 T CA 0.345 62.420 62.100 -0.040 0.000 1.022 113 T CB -0.673 68.177 68.868 -0.031 0.000 1.068 113 T HN 1.246 nan 8.240 nan 0.000 0.464 114 N N 0.056 118.793 118.700 0.063 0.000 2.422 114 N HA 0.438 5.178 4.740 0.000 0.000 0.181 114 N C 2.025 177.615 175.510 0.134 0.000 1.080 114 N CA 2.056 55.155 53.050 0.082 0.000 0.893 114 N CB -0.873 37.659 38.487 0.074 0.000 0.973 114 N HN 2.291 nan 8.380 nan 0.000 0.456 115 Y N -2.200 118.246 120.300 0.244 0.000 2.736 115 Y HA -0.472 4.078 4.550 0.000 0.000 0.480 115 Y C 2.499 178.528 175.900 0.215 0.000 1.192 115 Y CA 2.659 60.945 58.100 0.311 0.000 2.762 115 Y CB -2.174 36.387 38.460 0.168 0.000 1.005 115 Y HN 1.182 nan 8.280 nan 0.000 0.560 116 N N 0.471 119.230 118.700 0.099 0.000 2.463 116 N HA 0.432 5.172 4.740 0.000 0.000 0.181 116 N C 1.770 177.275 175.510 -0.008 0.000 1.078 116 N CA 3.605 56.656 53.050 0.002 0.000 0.902 116 N CB -0.113 38.377 38.487 0.004 0.000 0.970 116 N HN 2.229 nan 8.380 nan 0.000 0.451 117 Q N -2.308 117.546 119.800 0.089 0.000 2.093 117 Q HA 0.422 4.762 4.340 0.000 0.000 0.159 117 Q C 1.126 177.268 176.000 0.236 0.000 0.589 117 Q CA 0.861 56.724 55.803 0.100 0.000 0.849 117 Q CB -0.293 28.483 28.738 0.063 0.000 1.103 117 Q HN 1.197 nan 8.270 nan 0.000 0.346 118 H N -0.880 118.314 119.070 0.206 0.000 2.544 118 H HA 0.982 5.538 4.556 0.000 0.000 0.342 118 H C 0.107 175.510 175.328 0.125 0.000 1.185 118 H CA -0.269 55.876 56.048 0.163 0.000 1.264 118 H CB 1.490 31.290 29.762 0.063 0.000 1.607 118 H HN 1.537 nan 8.280 nan 0.000 0.550 119 A N 0.316 123.117 122.820 -0.032 0.000 2.536 119 A HA 0.722 5.042 4.320 0.000 0.000 0.293 119 A C -1.163 176.281 177.584 -0.234 0.000 1.119 119 A CA -0.171 51.732 52.037 -0.222 0.000 0.654 119 A CB 1.411 20.042 19.000 -0.615 0.000 1.291 119 A HN 1.296 nan 8.150 nan 0.000 0.439 120 M N -0.049 119.376 119.600 -0.291 0.000 2.457 120 M HA 0.535 5.015 4.480 0.000 0.000 0.186 120 M C -1.484 174.628 176.300 -0.313 0.000 0.962 120 M CA 0.139 55.254 55.300 -0.309 0.000 0.909 120 M CB 1.324 33.676 32.600 -0.412 0.000 2.798 120 M HN 1.727 nan 8.290 nan 0.000 0.412 121 V N 3.109 122.837 119.914 -0.309 0.000 2.398 121 V HA 0.922 5.042 4.120 0.000 0.000 0.286 121 V C -0.612 175.185 176.094 -0.494 0.000 1.026 121 V CA -0.256 61.806 62.300 -0.397 0.000 0.868 121 V CB 1.179 32.733 31.823 -0.448 0.000 0.982 121 V HN 0.795 nan 8.190 nan 0.000 0.443 122 F N 4.197 123.889 119.950 -0.431 0.000 2.404 122 F HA 0.851 5.378 4.527 0.000 0.000 0.339 122 F C -0.743 174.753 175.800 -0.507 0.000 1.105 122 F CA -1.239 56.571 58.000 -0.316 0.000 1.087 122 F CB 0.569 39.508 39.000 -0.103 0.000 1.143 122 F HN 0.529 nan 8.300 nan 0.000 0.491 123 F N 2.453 122.370 119.950 -0.055 0.000 2.444 123 F HA 0.616 5.143 4.527 0.000 0.000 0.342 123 F C 0.285 175.936 175.800 -0.248 0.000 1.121 123 F CA -1.270 56.630 58.000 -0.166 0.000 0.997 123 F CB 1.429 40.370 39.000 -0.097 0.000 1.130 123 F HN 0.852 nan 8.300 nan 0.000 0.454 124 K N 0.876 121.136 120.400 -0.232 0.000 2.259 124 K HA 0.861 5.181 4.320 0.000 0.000 0.252 124 K C -1.091 175.224 176.600 -0.475 0.000 0.936 124 K CA -1.065 55.068 56.287 -0.257 0.000 0.810 124 K CB 2.123 34.511 32.500 -0.186 0.000 1.143 124 K HN 0.450 nan 8.250 nan 0.000 0.427 125 K N 1.343 121.583 120.400 -0.267 0.000 2.651 125 K HA 0.440 4.760 4.320 0.000 0.000 0.259 125 K C -1.820 174.760 176.600 -0.032 0.000 1.017 125 K CA -0.446 55.740 56.287 -0.170 0.000 0.897 125 K CB 1.141 33.587 32.500 -0.088 0.000 1.262 125 K HN 0.643 nan 8.250 nan 0.000 0.460 126 V N 3.418 123.335 119.914 0.007 0.000 2.339 126 V HA 0.665 4.785 4.120 0.000 0.000 0.261 126 V C 0.581 176.702 176.094 0.045 0.000 1.058 126 V CA 0.449 62.760 62.300 0.019 0.000 0.897 126 V CB 0.611 32.443 31.823 0.014 0.000 1.052 126 V HN 1.028 nan 8.190 nan 0.000 0.480 127 S N 3.037 118.761 115.700 0.040 0.000 2.557 127 S HA 0.658 5.128 4.470 0.000 0.000 0.291 127 S C 0.455 175.076 174.600 0.034 0.000 1.116 127 S CA 0.055 58.283 58.200 0.047 0.000 0.992 127 S CB 1.673 64.907 63.200 0.057 0.000 1.028 127 S HN 1.591 nan 8.310 nan 0.000 0.484 128 Q N 0.280 120.100 119.800 0.034 0.000 2.470 128 Q HA 0.169 4.509 4.340 0.000 0.000 0.294 128 Q C 1.170 177.182 176.000 0.020 0.000 1.356 128 Q CA 1.784 57.603 55.803 0.026 0.000 0.805 128 Q CB -2.991 25.761 28.738 0.024 0.000 1.157 128 Q HN 2.893 nan 8.270 nan 0.000 0.431 129 N N -3.759 114.953 118.700 0.020 0.000 2.727 129 N HA 0.381 5.121 4.740 0.000 0.000 0.249 129 N C 0.412 175.928 175.510 0.010 0.000 1.048 129 N CA 2.423 55.482 53.050 0.014 0.000 0.714 129 N CB -2.316 36.179 38.487 0.012 0.000 0.959 129 N HN 2.762 nan 8.380 nan 0.000 0.544 130 R N -0.342 120.164 120.500 0.011 0.000 2.536 130 R HA 0.781 5.121 4.340 0.000 0.000 0.269 130 R C -0.606 175.696 176.300 0.004 0.000 1.113 130 R CA 0.124 56.228 56.100 0.006 0.000 0.948 130 R CB 0.530 30.834 30.300 0.007 0.000 1.237 130 R HN 0.908 nan 8.270 nan 0.000 0.441 131 E N 1.100 121.298 120.200 -0.003 0.000 2.194 131 E HA 0.675 5.025 4.350 0.000 0.000 0.284 131 E C -0.631 175.962 176.600 -0.013 0.000 1.035 131 E CA -0.054 56.340 56.400 -0.011 0.000 0.836 131 E CB 0.785 30.474 29.700 -0.018 0.000 1.070 131 E HN 0.850 nan 8.360 nan 0.000 0.401 132 Y N 1.428 121.718 120.300 -0.015 0.000 2.602 132 Y HA 0.839 5.389 4.550 0.000 0.000 0.342 132 Y C -0.811 175.074 175.900 -0.025 0.000 1.029 132 Y CA -0.755 57.338 58.100 -0.012 0.000 1.080 132 Y CB 1.557 40.017 38.460 0.001 0.000 1.284 132 Y HN 0.680 nan 8.280 nan 0.000 0.485 133 F N 0.220 120.164 119.950 -0.010 0.000 2.713 133 F HA 0.934 5.461 4.527 0.000 0.000 0.311 133 F C -0.705 175.121 175.800 0.045 0.000 1.141 133 F CA -1.052 56.949 58.000 0.001 0.000 0.939 133 F CB 1.343 40.333 39.000 -0.017 0.000 1.325 133 F HN 1.334 nan 8.300 nan 0.000 0.453 134 K N -0.118 120.347 120.400 0.109 0.000 2.562 134 K HA 0.875 5.195 4.320 0.000 0.000 0.267 134 K C -1.776 174.970 176.600 0.243 0.000 0.938 134 K CA -0.093 56.289 56.287 0.158 0.000 0.840 134 K CB 0.784 33.377 32.500 0.154 0.000 1.390 134 K HN 2.091 nan 8.250 nan 0.000 0.428 135 I N 1.314 122.001 120.570 0.195 0.000 2.474 135 I HA 0.734 4.904 4.170 0.000 0.000 0.294 135 I C 0.241 176.464 176.117 0.178 0.000 1.005 135 I CA -0.294 61.110 61.300 0.172 0.000 1.113 135 I CB 1.520 39.651 38.000 0.218 0.000 1.289 135 I HN 1.112 nan 8.210 nan 0.000 0.436 136 T N 0.565 115.204 114.554 0.142 0.000 2.856 136 T HA 0.784 5.134 4.350 0.000 0.000 0.283 136 T C -0.286 174.428 174.700 0.024 0.000 1.008 136 T CA -0.632 61.549 62.100 0.134 0.000 0.997 136 T CB 1.381 70.398 68.868 0.247 0.000 0.992 136 T HN 1.197 nan 8.240 nan 0.000 0.454 137 L N 1.411 122.655 121.223 0.035 0.000 2.295 137 L HA 0.768 5.108 4.340 0.000 0.000 0.288 137 L C 0.501 177.386 176.870 0.024 0.000 1.079 137 L CA -1.253 53.588 54.840 0.002 0.000 0.830 137 L CB -1.474 40.601 42.059 0.027 0.000 1.200 137 L HN 1.209 nan 8.230 nan 0.000 0.438 138 Y N 2.043 122.318 120.300 -0.041 0.000 2.477 138 Y HA 0.681 5.231 4.550 0.000 0.000 0.349 138 Y C 0.747 176.806 175.900 0.265 0.000 0.977 138 Y CA -0.854 57.252 58.100 0.010 0.000 1.214 138 Y CB 1.000 39.166 38.460 -0.490 0.000 1.124 138 Y HN 1.265 nan 8.280 nan 0.000 0.521 139 G N 1.245 110.261 108.800 0.360 0.000 2.379 139 G HA2 0.500 4.460 3.960 0.000 0.000 0.327 139 G HA3 0.500 4.460 3.960 0.000 0.000 0.327 139 G C 0.840 175.921 174.900 0.301 0.000 1.145 139 G CA 0.200 45.488 45.100 0.314 0.000 0.905 139 G HN 1.360 nan 8.290 nan 0.000 0.466 140 R N 0.997 121.580 120.500 0.138 0.000 2.062 140 R HA 0.257 4.597 4.340 0.000 0.000 0.229 140 R C 1.960 178.211 176.300 -0.081 0.000 1.128 140 R CA 2.445 58.455 56.100 -0.149 0.000 0.960 140 R CB -1.567 28.615 30.300 -0.198 0.000 0.855 140 R HN 1.020 nan 8.270 nan 0.000 0.432 141 T N -0.357 114.187 114.554 -0.016 0.000 3.449 141 T HA 0.327 4.677 4.350 0.000 0.000 0.387 141 T C 1.322 176.030 174.700 0.014 0.000 1.222 141 T CA 1.070 63.165 62.100 -0.008 0.000 1.008 141 T CB 0.119 68.989 68.868 0.004 0.000 1.688 141 T HN 0.350 nan 8.240 nan 0.000 0.542 142 K N -0.494 119.917 120.400 0.018 0.000 2.402 142 K HA 0.285 4.605 4.320 0.000 0.000 0.204 142 K C 0.190 176.811 176.600 0.034 0.000 1.056 142 K CA 0.081 56.384 56.287 0.027 0.000 1.069 142 K CB 0.570 33.080 32.500 0.016 0.000 0.888 142 K HN 0.685 nan 8.250 nan 0.000 0.546 148 L N -1.454 119.783 121.223 0.022 0.000 2.745 148 L HA 0.923 5.263 4.340 0.000 0.000 0.296 148 L C 0.741 177.629 176.870 0.029 0.000 1.362 148 L CA 1.320 56.176 54.840 0.026 0.000 0.724 148 L CB -0.597 41.478 42.059 0.026 0.000 1.069 148 L HN 2.235 nan 8.230 nan 0.000 0.535 149 K N -1.975 118.442 120.400 0.029 0.000 1.218 149 K HA 0.293 4.613 4.320 0.000 0.000 0.075 149 K C 1.580 178.201 176.600 0.036 0.000 2.419 149 K CA 1.597 57.904 56.287 0.034 0.000 1.018 149 K CB -0.980 31.540 32.500 0.033 0.000 2.696 149 K HN 1.735 nan 8.250 nan 0.000 0.337 150 E N 0.981 121.200 120.200 0.031 0.000 2.118 150 E HA -0.195 4.155 4.350 0.000 0.000 0.195 150 E C 2.321 178.945 176.600 0.041 0.000 0.992 150 E CA 2.910 59.331 56.400 0.034 0.000 0.804 150 E CB -1.948 27.768 29.700 0.027 0.000 0.741 150 E HN 1.365 nan 8.360 nan 0.000 0.458 151 N N -0.782 117.937 118.700 0.032 0.000 2.069 151 N HA -0.088 4.652 4.740 0.000 0.000 0.196 151 N C 2.218 177.758 175.510 0.050 0.000 1.024 151 N CA 3.673 56.738 53.050 0.025 0.000 0.869 151 N CB -1.360 37.127 38.487 0.000 0.000 1.035 151 N HN 1.023 nan 8.380 nan 0.000 0.434 152 F N 0.493 120.477 119.950 0.057 0.000 2.179 152 F HA 0.319 4.846 4.527 0.000 0.000 0.292 152 F C 2.571 178.457 175.800 0.143 0.000 1.089 152 F CA 1.211 59.272 58.000 0.102 0.000 1.295 152 F CB -0.627 38.417 39.000 0.073 0.000 1.041 152 F HN 0.359 nan 8.300 nan 0.000 0.487 153 I N 1.298 121.922 120.570 0.090 0.000 2.264 153 I HA -0.250 3.920 4.170 0.000 0.000 0.248 153 I C 2.966 179.125 176.117 0.070 0.000 1.111 153 I CA 1.893 63.236 61.300 0.070 0.000 1.382 153 I CB -1.840 36.188 38.000 0.046 0.000 1.060 153 I HN 0.445 nan 8.210 nan 0.000 0.418 154 R N 0.911 121.460 120.500 0.082 0.000 2.091 154 R HA -0.229 4.111 4.340 0.000 0.000 0.238 154 R C 2.059 178.419 176.300 0.101 0.000 1.136 154 R CA 1.910 58.056 56.100 0.076 0.000 0.959 154 R CB -1.908 28.439 30.300 0.078 0.000 0.856 154 R HN 0.432 nan 8.270 nan 0.000 0.437 155 F N 1.380 121.325 119.950 -0.008 0.000 2.206 155 F HA 0.060 4.587 4.527 0.000 0.000 0.298 155 F C 2.952 178.744 175.800 -0.014 0.000 1.090 155 F CA 1.401 59.392 58.000 -0.014 0.000 1.323 155 F CB -0.438 38.551 39.000 -0.019 0.000 1.028 155 F HN 0.391 nan 8.300 nan 0.000 0.492 156 S N 0.792 116.510 115.700 0.030 0.000 2.351 156 S HA -0.219 4.251 4.470 0.000 0.000 0.220 156 S C 2.135 176.661 174.600 -0.123 0.000 1.035 156 S CA 1.571 59.739 58.200 -0.053 0.000 1.031 156 S CB -0.670 62.550 63.200 0.035 0.000 0.928 156 S HN 0.227 nan 8.310 nan 0.000 0.433 157 K N 0.992 121.350 120.400 -0.071 0.000 2.152 157 K HA -0.096 4.224 4.320 0.000 0.000 0.206 157 K C 2.713 179.245 176.600 -0.114 0.000 1.048 157 K CA 1.298 57.542 56.287 -0.071 0.000 0.933 157 K CB -0.758 31.721 32.500 -0.036 0.000 0.721 157 K HN 0.582 nan 8.250 nan 0.000 0.447 158 S N 1.038 116.635 115.700 -0.171 0.000 2.419 158 S HA -0.051 4.419 4.470 0.000 0.000 0.233 158 S C 1.988 176.435 174.600 -0.254 0.000 1.016 158 S CA 1.666 59.742 58.200 -0.208 0.000 0.974 158 S CB -0.512 62.535 63.200 -0.256 0.000 0.786 158 S HN 0.196 nan 8.310 nan 0.000 0.492 159 L N -0.064 120.967 121.223 -0.320 0.000 2.685 159 L HA 0.641 4.981 4.340 0.000 0.000 0.233 159 L C 1.492 178.272 176.870 -0.151 0.000 1.173 159 L CA 0.452 55.137 54.840 -0.259 0.000 0.961 159 L CB -1.551 40.313 42.059 -0.325 0.000 1.217 159 L HN 1.219 nan 8.230 nan 0.000 0.478 160 G N -1.495 107.232 108.800 -0.121 0.000 2.289 160 G HA2 0.224 4.184 3.960 0.000 0.000 0.280 160 G HA3 0.224 4.184 3.960 0.000 0.000 0.280 160 G C -0.108 174.753 174.900 -0.065 0.000 1.089 160 G CA 0.450 45.503 45.100 -0.078 0.000 0.939 160 G HN 2.183 nan 8.290 nan 0.000 0.499 161 L N -0.588 120.594 121.223 -0.069 0.000 2.408 161 L HA 0.872 5.212 4.340 0.000 0.000 0.257 161 L C -1.315 175.539 176.870 -0.027 0.000 1.053 161 L CA -1.576 53.238 54.840 -0.043 0.000 0.922 161 L CB 0.652 42.685 42.059 -0.044 0.000 1.261 161 L HN 0.113 nan 8.230 nan 0.000 0.458 162 P HA 0.283 nan 4.420 nan 0.000 0.272 162 P C 0.261 177.561 177.300 -0.001 0.000 1.254 162 P CA 0.403 63.496 63.100 -0.011 0.000 0.795 162 P CB 0.517 32.211 31.700 -0.010 0.000 1.022 168 F N 3.383 123.354 119.950 0.035 0.000 2.646 168 F HA 0.845 5.372 4.527 0.000 0.000 0.364 168 F C -2.333 173.488 175.800 0.035 0.000 1.137 168 F CA -2.180 55.842 58.000 0.037 0.000 1.085 168 F CB 0.834 39.855 39.000 0.034 0.000 1.331 168 F HN 0.513 nan 8.300 nan 0.000 0.472 169 P HA 0.436 nan 4.420 nan 0.000 0.266 169 P C 0.051 177.371 177.300 0.033 0.000 1.215 169 P CA 0.552 63.673 63.100 0.035 0.000 0.763 169 P CB 1.105 32.829 31.700 0.040 0.000 0.806 170 V N 5.552 125.482 119.914 0.027 0.000 2.785 170 V HA 0.356 4.476 4.120 0.000 0.000 0.300 170 V C -1.662 174.447 176.094 0.023 0.000 1.062 170 V CA -1.996 60.319 62.300 0.024 0.000 1.029 170 V CB -0.720 31.114 31.823 0.020 0.000 1.024 170 V HN 0.392 nan 8.190 nan 0.000 0.477 171 P HA 0.648 nan 4.420 nan 0.000 0.271 171 P C -0.255 177.055 177.300 0.016 0.000 1.233 171 P CA 0.833 63.946 63.100 0.020 0.000 0.789 171 P CB 0.601 32.312 31.700 0.018 0.000 0.951 172 I N -2.198 118.381 120.570 0.014 0.000 3.181 172 I HA 0.613 4.783 4.170 0.000 0.000 0.311 172 I C 0.616 176.737 176.117 0.008 0.000 1.287 172 I CA -0.120 61.186 61.300 0.010 0.000 0.958 172 I CB 1.147 39.154 38.000 0.010 0.000 1.294 172 I HN 0.393 nan 8.210 nan 0.000 0.467 173 D N 0.348 120.751 120.400 0.005 0.000 2.441 173 D HA 0.391 5.031 4.640 0.000 0.000 0.210 173 D C 0.555 176.856 176.300 0.001 0.000 1.102 173 D CA 0.371 54.372 54.000 0.002 0.000 0.840 173 D CB 0.295 41.095 40.800 0.000 0.000 0.990 173 D HN 0.824 nan 8.370 nan 0.000 0.505 174 Q N -0.667 119.134 119.800 0.002 0.000 2.307 174 Q HA 0.508 4.848 4.340 0.000 0.000 0.259 174 Q C 0.915 176.916 176.000 0.001 0.000 0.998 174 Q CA 0.012 55.816 55.803 0.001 0.000 0.923 174 Q CB 0.973 29.712 28.738 0.002 0.000 1.196 174 Q HN 0.444 nan 8.270 nan 0.000 0.416 175 c N 0.524 119.123 118.600 -0.002 0.000 5.885 175 c HA -0.388 4.182 4.570 0.000 0.000 0.328 175 c C 2.375 176.464 174.090 -0.003 0.000 2.432 175 c CA 1.329 57.656 56.329 -0.003 0.000 2.196 175 c CB -2.125 40.384 42.510 -0.002 0.000 3.235 175 c HN 0.893 nan 8.230 nan 0.000 0.261 176 I N -0.314 120.257 120.570 0.001 0.000 2.423 176 I HA -0.175 3.995 4.170 0.000 0.000 0.254 176 I C 2.022 178.138 176.117 -0.002 0.000 1.151 176 I CA 3.256 64.558 61.300 0.004 0.000 1.421 176 I CB -0.767 37.239 38.000 0.011 0.000 1.079 176 I HN 0.723 nan 8.210 nan 0.000 0.431 177 D N 0.106 120.503 120.400 -0.005 0.000 2.214 177 D HA 0.129 4.769 4.640 0.000 0.000 0.217 177 D C 1.622 177.913 176.300 -0.015 0.000 0.973 177 D CA 1.302 55.295 54.000 -0.010 0.000 0.880 177 D CB -0.139 40.657 40.800 -0.008 0.000 1.031 177 D HN 0.532 nan 8.370 nan 0.000 0.468 178 G N 0.000 108.793 108.800 -0.012 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925