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 3dp0_1_E DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.944 176.870 0.123 0.000 1.165 8 L CA 0.000 54.937 54.840 0.161 0.000 0.813 8 L CB 0.000 42.171 42.059 0.187 0.000 0.961 9 Q N 0.754 120.589 119.800 0.059 0.000 2.631 9 Q HA 0.277 4.617 4.340 0.001 0.000 0.210 9 Q C 0.410 176.380 176.000 -0.051 0.000 1.094 9 Q CA 0.688 56.385 55.803 -0.176 0.000 1.055 9 Q CB 1.195 29.555 28.738 -0.630 0.000 1.261 9 Q HN 0.715 nan 8.270 nan 0.000 0.615 10 S N -0.993 114.605 115.700 -0.169 0.000 2.632 10 S HA 0.091 4.562 4.470 0.001 0.000 0.237 10 S C -0.382 174.174 174.600 -0.074 0.000 1.037 10 S CA -0.049 58.154 58.200 0.005 0.000 1.009 10 S CB 0.539 63.741 63.200 0.003 0.000 0.974 10 S HN 0.371 nan 8.310 nan 0.000 0.544 11 Q N 0.668 120.239 119.800 -0.380 0.000 2.321 11 Q HA 0.483 4.824 4.340 0.001 0.000 0.270 11 Q C -2.062 173.536 176.000 -0.670 0.000 1.032 11 Q CA -0.267 55.321 55.803 -0.357 0.000 0.784 11 Q CB 1.492 30.080 28.738 -0.250 0.000 1.264 11 Q HN 0.375 nan 8.270 nan 0.000 0.448 12 F N 2.662 122.439 119.950 -0.288 0.000 2.547 12 F HA 0.498 5.026 4.527 0.001 0.000 0.316 12 F C -0.377 175.316 175.800 -0.179 0.000 1.121 12 F CA -0.603 57.354 58.000 -0.072 0.000 0.911 12 F CB 1.205 40.172 39.000 -0.057 0.000 1.179 12 F HN 0.368 nan 8.300 nan 0.000 0.443 13 F N 2.233 122.463 119.950 0.467 0.000 2.410 13 F HA 0.355 4.883 4.527 0.000 0.000 0.324 13 F C 1.523 177.317 175.800 -0.009 0.000 1.093 13 F CA -0.694 57.353 58.000 0.078 0.000 1.028 13 F CB 0.375 39.354 39.000 -0.035 0.000 1.309 13 F HN 0.406 nan 8.300 nan 0.000 0.499 14 I N 1.180 121.828 120.570 0.129 0.000 2.229 14 I HA -0.318 3.853 4.170 0.001 0.000 0.250 14 I C 1.951 178.097 176.117 0.049 0.000 1.096 14 I CA 1.859 63.191 61.300 0.054 0.000 1.358 14 I CB -0.522 37.502 38.000 0.039 0.000 1.047 14 I HN 0.670 nan 8.210 nan 0.000 0.422 15 E N -0.921 119.263 120.200 -0.027 0.000 2.150 15 E HA -0.210 4.141 4.350 0.001 0.000 0.193 15 E C 2.031 178.686 176.600 0.092 0.000 0.985 15 E CA 1.526 57.901 56.400 -0.041 0.000 0.814 15 E CB -0.209 29.405 29.700 -0.143 0.000 0.752 15 E HN 0.718 nan 8.360 nan 0.000 0.466 16 H N -0.529 118.750 119.070 0.348 0.000 2.395 16 H HA 0.012 4.569 4.556 0.001 0.000 0.299 16 H C 1.917 177.570 175.328 0.542 0.000 1.070 16 H CA 0.983 57.382 56.048 0.585 0.000 1.356 16 H CB 0.089 30.242 29.762 0.652 0.000 1.401 16 H HN 0.109 nan 8.280 nan 0.000 0.524 17 I N 0.637 121.470 120.570 0.438 0.000 2.226 17 I HA -0.251 3.919 4.170 0.001 0.000 0.245 17 I C 1.842 178.077 176.117 0.197 0.000 1.100 17 I CA 1.142 62.634 61.300 0.320 0.000 1.374 17 I CB -0.204 37.852 38.000 0.093 0.000 1.057 17 I HN 0.238 nan 8.210 nan 0.000 0.413 18 L N 0.040 121.343 121.223 0.133 0.000 2.265 18 L HA -0.212 4.128 4.340 0.001 0.000 0.215 18 L C 2.312 179.191 176.870 0.014 0.000 1.117 18 L CA 1.204 56.081 54.840 0.062 0.000 0.782 18 L CB -0.409 41.680 42.059 0.050 0.000 0.914 18 L HN 0.350 nan 8.230 nan 0.000 0.441 19 Q N -0.986 118.839 119.800 0.041 0.000 2.424 19 Q HA 0.013 4.353 4.340 0.001 0.000 0.204 19 Q C 1.618 177.431 176.000 -0.312 0.000 0.933 19 Q CA 0.451 56.203 55.803 -0.084 0.000 0.929 19 Q CB 0.613 29.358 28.738 0.012 0.000 1.037 19 Q HN 0.452 nan 8.270 nan 0.000 0.511 20 I N -0.413 119.979 120.570 -0.296 0.000 3.136 20 I HA 0.071 4.241 4.170 0.001 0.000 0.262 20 I C 0.866 176.681 176.117 -0.503 0.000 1.132 20 I CA 0.467 61.396 61.300 -0.618 0.000 1.450 20 I CB -0.328 37.261 38.000 -0.687 0.000 1.315 20 I HN 0.076 nan 8.210 nan 0.000 0.460 21 L N 3.479 124.590 121.223 -0.187 0.000 2.397 21 L HA 0.146 4.486 4.340 0.001 0.000 0.271 21 L C -1.092 175.735 176.870 -0.072 0.000 1.148 21 L CA -1.005 53.796 54.840 -0.065 0.000 0.825 21 L CB 0.551 42.674 42.059 0.106 0.000 1.117 21 L HN 0.002 nan 8.230 nan 0.000 0.456 22 P HA -0.043 nan 4.420 nan 0.000 0.230 22 P C 0.092 177.293 177.300 -0.165 0.000 1.168 22 P CA 0.463 63.453 63.100 -0.184 0.000 0.793 22 P CB 0.139 31.674 31.700 -0.275 0.000 0.851 23 H N 0.693 119.709 119.070 -0.090 0.000 2.972 23 H HA 0.210 4.766 4.556 0.000 0.000 0.343 23 H C 1.072 176.378 175.328 -0.035 0.000 1.054 23 H CA 0.804 56.814 56.048 -0.064 0.000 1.412 23 H CB 0.256 29.983 29.762 -0.060 0.000 1.385 23 H HN -0.054 nan 8.280 nan 0.000 0.600 24 R N 0.964 121.515 120.500 0.084 0.000 2.885 24 R HA 0.207 4.547 4.340 0.001 0.000 0.260 24 R C -0.973 175.392 176.300 0.108 0.000 1.107 24 R CA -1.303 54.847 56.100 0.084 0.000 0.978 24 R CB 0.745 31.076 30.300 0.052 0.000 1.227 24 R HN 0.630 nan 8.270 nan 0.000 0.473 25 Y N 3.685 123.992 120.300 0.011 0.000 2.597 25 Y HA 0.111 4.661 4.550 -0.000 0.000 0.336 25 Y C -1.150 174.750 175.900 -0.001 0.000 1.216 25 Y CA -0.694 57.410 58.100 0.008 0.000 1.463 25 Y CB 0.601 39.063 38.460 0.003 0.000 1.303 25 Y HN 0.298 nan 8.280 nan 0.000 0.576 26 P HA 0.156 nan 4.420 nan 0.000 0.231 26 P C -0.503 176.569 177.300 -0.380 0.000 1.833 26 P CA 0.180 62.688 63.100 -0.988 0.000 1.023 26 P CB 0.288 31.283 31.700 -1.175 0.000 1.643 27 M N -0.111 119.395 119.600 -0.158 0.000 2.504 27 M HA 0.202 4.683 4.480 0.001 0.000 0.370 27 M C -0.126 176.188 176.300 0.023 0.000 1.110 27 M CA -0.534 54.738 55.300 -0.047 0.000 0.938 27 M CB 0.575 33.182 32.600 0.012 0.000 1.460 27 M HN 0.006 nan 8.290 nan 0.000 0.535 28 L N 2.090 123.326 121.223 0.021 0.000 2.270 28 L HA 0.396 4.736 4.340 0.001 0.000 0.286 28 L C -0.286 176.585 176.870 0.003 0.000 1.059 28 L CA 0.299 55.154 54.840 0.025 0.000 0.839 28 L CB 0.154 42.255 42.059 0.070 0.000 1.221 28 L HN 0.223 nan 8.230 nan 0.000 0.431 29 L N 6.069 127.272 121.223 -0.033 0.000 3.073 29 L HA 0.423 4.764 4.340 0.001 0.000 0.242 29 L C -0.727 176.190 176.870 0.079 0.000 1.317 29 L CA -0.277 54.590 54.840 0.044 0.000 1.081 29 L CB 0.220 42.340 42.059 0.100 0.000 1.456 29 L HN 0.309 nan 8.230 nan 0.000 0.525 30 V N -1.018 118.907 119.914 0.018 0.000 2.567 30 V HA 0.219 4.339 4.120 0.001 0.000 0.298 30 V C -0.155 175.894 176.094 -0.075 0.000 1.047 30 V CA -0.486 61.824 62.300 0.017 0.000 0.880 30 V CB 2.219 33.997 31.823 -0.074 0.000 1.009 30 V HN 0.169 nan 8.190 nan 0.000 0.429 31 D N 2.748 123.055 120.400 -0.155 0.000 2.277 31 D HA 0.137 4.777 4.640 0.001 0.000 0.209 31 D C 0.839 176.947 176.300 -0.320 0.000 0.970 31 D CA 0.608 54.488 54.000 -0.201 0.000 0.874 31 D CB 1.072 41.761 40.800 -0.185 0.000 0.982 31 D HN 0.450 nan 8.370 nan 0.000 0.504 32 R N -0.104 120.055 120.500 -0.568 0.000 2.680 32 R HA 0.487 4.828 4.340 0.001 0.000 0.269 32 R C -1.788 174.204 176.300 -0.514 0.000 1.026 32 R CA -0.542 55.210 56.100 -0.580 0.000 0.889 32 R CB 1.625 31.482 30.300 -0.739 0.000 1.241 32 R HN -0.197 nan 8.270 nan 0.000 0.463 33 I N 2.729 123.071 120.570 -0.380 0.000 2.382 33 I HA 0.203 4.374 4.170 0.001 0.000 0.286 33 I C 1.273 177.283 176.117 -0.178 0.000 1.002 33 I CA -0.454 60.692 61.300 -0.257 0.000 1.135 33 I CB 2.184 40.013 38.000 -0.286 0.000 1.288 33 I HN 0.853 nan 8.210 nan 0.000 0.448 34 T N 1.286 115.785 114.554 -0.092 0.000 3.009 34 T HA 0.100 4.450 4.350 0.001 0.000 0.258 34 T C 0.435 175.107 174.700 -0.047 0.000 1.063 34 T CA 0.346 62.411 62.100 -0.059 0.000 1.139 34 T CB 0.042 68.919 68.868 0.016 0.000 0.890 34 T HN 0.713 nan 8.240 nan 0.000 0.471 35 E N -0.061 120.122 120.200 -0.028 0.000 2.412 35 E HA 0.645 4.995 4.350 0.001 0.000 0.279 35 E C -1.770 174.852 176.600 0.036 0.000 0.984 35 E CA -1.362 55.040 56.400 0.003 0.000 0.788 35 E CB 2.048 31.744 29.700 -0.007 0.000 1.277 35 E HN 0.293 nan 8.360 nan 0.000 0.455 36 L N 0.806 122.076 121.223 0.079 0.000 2.641 36 L HA 0.394 4.735 4.340 0.001 0.000 0.261 36 L C -1.964 174.968 176.870 0.104 0.000 0.926 36 L CA -0.166 54.737 54.840 0.105 0.000 0.917 36 L CB 2.057 44.229 42.059 0.188 0.000 1.361 36 L HN 0.693 nan 8.230 nan 0.000 0.417 37 Q N 3.930 123.779 119.800 0.082 0.000 2.348 37 Q HA 0.635 4.975 4.340 0.001 0.000 0.265 37 Q C -0.097 175.950 176.000 0.078 0.000 0.998 37 Q CA -0.652 55.197 55.803 0.077 0.000 0.831 37 Q CB 2.182 30.959 28.738 0.065 0.000 1.251 37 Q HN 0.835 nan 8.270 nan 0.000 0.456 38 A N 3.432 126.298 122.820 0.077 0.000 2.567 38 A HA -0.049 4.272 4.320 0.001 0.000 0.240 38 A C 0.621 178.255 177.584 0.083 0.000 1.053 38 A CA 0.261 52.337 52.037 0.064 0.000 0.755 38 A CB -0.047 18.987 19.000 0.056 0.000 0.978 38 A HN 1.036 nan 8.150 nan 0.000 0.507 39 N N 0.260 119.028 118.700 0.113 0.000 2.863 39 N HA -0.184 4.556 4.740 0.001 0.000 0.245 39 N C 0.717 176.333 175.510 0.178 0.000 1.001 39 N CA 1.779 54.937 53.050 0.180 0.000 0.901 39 N CB -0.374 38.190 38.487 0.129 0.000 1.124 39 N HN 0.862 nan 8.380 nan 0.000 0.582 40 Q N -0.513 119.372 119.800 0.142 0.000 2.477 40 Q HA 0.243 4.584 4.340 0.001 0.000 0.197 40 Q C 0.465 176.532 176.000 0.112 0.000 0.706 40 Q CA 0.404 56.281 55.803 0.123 0.000 0.900 40 Q CB 1.152 29.945 28.738 0.092 0.000 1.285 40 Q HN 0.329 nan 8.270 nan 0.000 0.504 41 K N 0.056 120.510 120.400 0.089 0.000 2.512 41 K HA 0.668 4.988 4.320 0.001 0.000 0.263 41 K C -1.747 174.887 176.600 0.056 0.000 0.966 41 K CA -0.527 55.806 56.287 0.076 0.000 0.851 41 K CB 2.407 34.949 32.500 0.069 0.000 1.395 41 K HN 0.136 nan 8.250 nan 0.000 0.440 42 I N 2.188 122.781 120.570 0.039 0.000 2.743 42 I HA 0.348 4.518 4.170 0.001 0.000 0.292 42 I C -1.939 174.155 176.117 -0.038 0.000 1.343 42 I CA -0.818 60.488 61.300 0.010 0.000 1.038 42 I CB 2.193 40.200 38.000 0.011 0.000 1.311 42 I HN 0.375 nan 8.210 nan 0.000 0.426 43 V N 6.688 126.551 119.914 -0.085 0.000 2.531 43 V HA 0.959 5.079 4.120 0.001 0.000 0.301 43 V C -0.133 175.901 176.094 -0.099 0.000 1.034 43 V CA -0.133 62.052 62.300 -0.193 0.000 0.865 43 V CB 1.264 32.890 31.823 -0.328 0.000 0.995 43 V HN 0.889 nan 8.190 nan 0.000 0.424 44 A N 4.363 127.168 122.820 -0.023 0.000 2.567 44 A HA 1.076 5.397 4.320 0.001 0.000 0.289 44 A C -1.620 176.046 177.584 0.137 0.000 1.177 44 A CA -0.592 51.458 52.037 0.022 0.000 0.694 44 A CB 2.228 21.217 19.000 -0.018 0.000 1.292 44 A HN 1.603 nan 8.150 nan 0.000 0.425 45 Y N -1.406 118.867 120.300 -0.045 0.000 2.656 45 Y HA 0.783 5.333 4.550 0.001 0.000 0.334 45 Y C -1.096 174.728 175.900 -0.126 0.000 1.179 45 Y CA -0.969 57.004 58.100 -0.211 0.000 1.050 45 Y CB 1.331 39.674 38.460 -0.195 0.000 1.308 45 Y HN 0.761 nan 8.280 nan 0.000 0.456 46 K N 2.587 122.965 120.400 -0.037 0.000 2.471 46 K HA 0.431 4.752 4.320 0.001 0.000 0.252 46 K C -1.543 175.073 176.600 0.026 0.000 0.938 46 K CA -0.760 55.519 56.287 -0.013 0.000 0.796 46 K CB 1.252 33.766 32.500 0.024 0.000 1.161 46 K HN 0.867 nan 8.250 nan 0.000 0.425 47 N N 3.498 122.248 118.700 0.084 0.000 2.530 47 N HA 0.207 4.947 4.740 0.001 0.000 0.273 47 N C -0.452 175.037 175.510 -0.035 0.000 1.173 47 N CA -0.085 52.997 53.050 0.053 0.000 0.967 47 N CB 0.608 39.155 38.487 0.100 0.000 1.109 47 N HN 0.455 nan 8.380 nan 0.000 0.453 48 I N 1.067 121.603 120.570 -0.057 0.000 2.339 48 I HA 0.243 4.413 4.170 0.001 0.000 0.290 48 I C 0.813 176.991 176.117 0.101 0.000 0.994 48 I CA -0.298 60.977 61.300 -0.040 0.000 1.191 48 I CB 0.705 38.640 38.000 -0.109 0.000 1.343 48 I HN 0.288 nan 8.210 nan 0.000 0.458 49 T N 4.393 119.070 114.554 0.204 0.000 2.916 49 T HA 0.366 4.716 4.350 0.001 0.000 0.292 49 T C 0.617 175.500 174.700 0.305 0.000 1.055 49 T CA -0.414 61.809 62.100 0.205 0.000 1.009 49 T CB 1.106 70.071 68.868 0.161 0.000 1.118 49 T HN 0.363 nan 8.240 nan 0.000 0.497 50 F N 3.278 123.248 119.950 0.034 0.000 2.293 50 F HA 0.136 4.665 4.527 0.003 0.000 0.300 50 F C 1.616 177.534 175.800 0.196 0.000 1.086 50 F CA 1.034 59.006 58.000 -0.047 0.000 1.375 50 F CB -0.051 38.880 39.000 -0.115 0.000 1.045 50 F HN 0.580 nan 8.300 nan 0.000 0.516 51 N N 1.932 120.751 118.700 0.198 0.000 2.715 51 N HA -0.030 4.711 4.740 0.001 0.000 0.254 51 N C -1.166 174.412 175.510 0.113 0.000 1.306 51 N CA 0.276 53.402 53.050 0.127 0.000 0.956 51 N CB -0.621 37.959 38.487 0.156 0.000 1.296 51 N HN 0.433 nan 8.380 nan 0.000 0.512 52 E N -1.121 119.150 120.200 0.119 0.000 2.266 52 E HA 0.071 4.422 4.350 0.001 0.000 0.268 52 E C -0.223 176.371 176.600 -0.011 0.000 0.879 52 E CA -0.668 55.787 56.400 0.092 0.000 0.762 52 E CB 1.507 31.261 29.700 0.090 0.000 1.199 52 E HN 0.072 nan 8.360 nan 0.000 0.422 53 D N 1.386 121.772 120.400 -0.022 0.000 2.178 53 D HA -0.152 4.489 4.640 0.001 0.000 0.201 53 D C 1.783 177.999 176.300 -0.141 0.000 0.980 53 D CA 1.298 55.264 54.000 -0.056 0.000 0.842 53 D CB 0.251 41.046 40.800 -0.007 0.000 0.948 53 D HN 0.339 nan 8.370 nan 0.000 0.472 54 V N -1.561 118.191 119.914 -0.270 0.000 2.568 54 V HA -0.221 3.899 4.120 0.001 0.000 0.253 54 V C 2.137 178.037 176.094 -0.323 0.000 1.072 54 V CA 1.377 63.452 62.300 -0.375 0.000 1.084 54 V CB -1.423 30.034 31.823 -0.610 0.000 0.676 54 V HN 0.125 nan 8.190 nan 0.000 0.469 55 F N 0.991 120.851 119.950 -0.150 0.000 2.451 55 F HA 0.007 4.535 4.527 0.003 0.000 0.299 55 F C 2.440 178.163 175.800 -0.128 0.000 1.101 55 F CA 1.007 58.914 58.000 -0.155 0.000 1.436 55 F CB -0.455 38.366 39.000 -0.299 0.000 1.074 55 F HN 0.200 nan 8.300 nan 0.000 0.553 56 N N 0.152 118.867 118.700 0.025 0.000 2.381 56 N HA -0.078 4.662 4.740 0.001 0.000 0.182 56 N C 1.845 177.385 175.510 0.051 0.000 1.025 56 N CA 1.301 54.372 53.050 0.035 0.000 0.888 56 N CB -0.179 38.314 38.487 0.009 0.000 0.965 56 N HN 0.338 nan 8.380 nan 0.000 0.438 57 G N -2.070 106.740 108.800 0.017 0.000 3.528 57 G HA2 -0.012 3.949 3.960 0.001 0.000 0.266 57 G HA3 -0.012 3.949 3.960 0.001 0.000 0.266 57 G C -0.141 174.717 174.900 -0.070 0.000 1.004 57 G CA -0.078 45.026 45.100 0.005 0.000 0.853 57 G HN 0.262 nan 8.290 nan 0.000 0.501 58 H N -0.149 118.775 119.070 -0.244 0.000 2.490 58 H HA 0.451 5.007 4.556 -0.001 0.000 0.230 58 H C -1.577 173.545 175.328 -0.343 0.000 1.417 58 H CA -0.534 55.085 56.048 -0.715 0.000 1.449 58 H CB -0.107 29.233 29.762 -0.703 0.000 1.649 58 H HN 0.042 nan 8.280 nan 0.000 0.519 59 F N 1.460 121.510 119.950 0.168 0.000 2.611 59 F HA 0.428 4.956 4.527 0.001 0.000 0.324 59 F C -1.989 173.869 175.800 0.097 0.000 1.061 59 F CA -2.520 55.503 58.000 0.037 0.000 0.954 59 F CB 1.220 40.175 39.000 -0.075 0.000 1.301 59 F HN 0.237 nan 8.300 nan 0.000 0.482 60 P HA 0.034 nan 4.420 nan 0.000 0.261 60 P C -0.172 177.234 177.300 0.176 0.000 1.183 60 P CA 0.897 64.112 63.100 0.190 0.000 0.761 60 P CB 0.195 31.979 31.700 0.140 0.000 0.785 61 N N 1.062 119.865 118.700 0.171 0.000 2.863 61 N HA -0.210 4.530 4.740 0.001 0.000 0.245 61 N C -0.033 175.549 175.510 0.121 0.000 1.001 61 N CA 1.300 54.423 53.050 0.122 0.000 0.901 61 N CB -0.947 37.586 38.487 0.076 0.000 1.124 61 N HN 0.540 nan 8.380 nan 0.000 0.582 62 K N 0.233 120.744 120.400 0.185 0.000 3.088 62 K HA 0.156 4.476 4.320 0.001 0.000 0.193 62 K C -2.823 173.936 176.600 0.265 0.000 1.176 62 K CA -0.983 55.416 56.287 0.186 0.000 0.907 62 K CB 1.392 33.992 32.500 0.168 0.000 1.139 62 K HN -0.148 nan 8.250 nan 0.000 0.597 63 P HA 0.033 nan 4.420 nan 0.000 0.260 63 P C -0.589 176.883 177.300 0.288 0.000 1.207 63 P CA 0.373 63.578 63.100 0.176 0.000 0.780 63 P CB 0.296 31.834 31.700 -0.270 0.000 0.789 64 I N 4.846 125.748 120.570 0.553 0.000 2.468 64 I HA 0.217 4.388 4.170 0.001 0.000 0.284 64 I C 0.353 176.792 176.117 0.538 0.000 1.038 64 I CA -1.178 60.436 61.300 0.524 0.000 1.083 64 I CB 1.224 39.508 38.000 0.473 0.000 1.223 64 I HN 0.142 nan 8.210 nan 0.000 0.443 65 F N 9.136 129.305 119.950 0.365 0.000 2.590 65 F HA 0.172 4.702 4.527 0.004 0.000 0.389 65 F C -1.852 173.831 175.800 -0.196 0.000 1.049 65 F CA -1.495 56.513 58.000 0.015 0.000 1.199 65 F CB 0.260 39.316 39.000 0.094 0.000 1.058 65 F HN 0.260 nan 8.300 nan 0.000 0.556 66 P HA 0.029 nan 4.420 nan 0.000 0.262 66 P C 0.622 177.606 177.300 -0.526 0.000 1.182 66 P CA 0.579 63.097 63.100 -0.970 0.000 0.761 66 P CB 0.689 31.743 31.700 -1.075 0.000 0.795 67 G N 2.530 111.083 108.800 -0.412 0.000 2.422 67 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 67 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 67 G C 1.284 176.171 174.900 -0.020 0.000 1.146 67 G CA 0.958 45.820 45.100 -0.396 0.000 0.769 67 G HN 0.496 nan 8.290 nan 0.000 0.547 68 V N -1.092 118.745 119.914 -0.129 0.000 2.626 68 V HA 0.091 4.211 4.120 0.001 0.000 0.252 68 V C 2.539 178.613 176.094 -0.033 0.000 1.067 68 V CA 1.081 63.371 62.300 -0.018 0.000 1.081 68 V CB -0.449 31.320 31.823 -0.089 0.000 0.686 68 V HN 0.310 nan 8.190 nan 0.000 0.468 69 L N -0.607 120.510 121.223 -0.177 0.000 2.395 69 L HA 0.089 4.430 4.340 0.001 0.000 0.218 69 L C 2.489 179.451 176.870 0.153 0.000 1.130 69 L CA 1.065 55.812 54.840 -0.155 0.000 0.826 69 L CB -0.302 41.413 42.059 -0.574 0.000 0.941 69 L HN 0.305 nan 8.230 nan 0.000 0.451 70 I N -0.989 119.740 120.570 0.265 0.000 2.286 70 I HA -0.202 3.968 4.170 0.001 0.000 0.245 70 I C 2.432 178.744 176.117 0.325 0.000 1.104 70 I CA 0.771 62.348 61.300 0.462 0.000 1.397 70 I CB -0.156 38.141 38.000 0.495 0.000 1.072 70 I HN -0.000 nan 8.210 nan 0.000 0.417 71 V N 0.974 121.044 119.914 0.260 0.000 2.287 71 V HA -0.297 3.824 4.120 0.001 0.000 0.248 71 V C 2.539 178.746 176.094 0.189 0.000 1.053 71 V CA 2.214 64.635 62.300 0.201 0.000 1.027 71 V CB -0.685 31.240 31.823 0.169 0.000 0.646 71 V HN 0.419 nan 8.190 nan 0.000 0.447 72 E N 1.105 121.406 120.200 0.168 0.000 2.085 72 E HA -0.163 4.188 4.350 0.001 0.000 0.194 72 E C 2.185 178.748 176.600 -0.061 0.000 0.994 72 E CA 1.764 58.248 56.400 0.140 0.000 0.801 72 E CB -0.845 28.909 29.700 0.090 0.000 0.743 72 E HN 0.492 nan 8.360 nan 0.000 0.453 73 G N -0.242 108.494 108.800 -0.107 0.000 2.422 73 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 73 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 73 G C 1.572 175.838 174.900 -1.057 0.000 1.140 73 G CA 0.855 45.656 45.100 -0.498 0.000 0.775 73 G HN 0.251 nan 8.290 nan 0.000 0.545 74 M N 0.659 119.892 119.600 -0.612 0.000 2.200 74 M HA 0.114 4.594 4.480 0.001 0.000 0.265 74 M C 2.994 179.146 176.300 -0.247 0.000 1.066 74 M CA 1.189 56.253 55.300 -0.392 0.000 1.127 74 M CB -0.051 32.535 32.600 -0.024 0.000 1.379 74 M HN 0.282 nan 8.290 nan 0.000 0.420 75 A N -0.089 122.630 122.820 -0.169 0.000 1.969 75 A HA -0.179 4.141 4.320 0.001 0.000 0.218 75 A C 1.972 179.386 177.584 -0.283 0.000 1.169 75 A CA 1.395 53.301 52.037 -0.219 0.000 0.635 75 A CB -0.549 18.253 19.000 -0.330 0.000 0.810 75 A HN 0.541 nan 8.150 nan 0.000 0.445 76 Q N -0.604 118.998 119.800 -0.331 0.000 2.172 76 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 76 Q C 2.327 178.188 176.000 -0.230 0.000 0.964 76 Q CA 1.357 56.956 55.803 -0.341 0.000 0.855 76 Q CB -0.062 28.398 28.738 -0.464 0.000 0.918 76 Q HN 0.632 nan 8.270 nan 0.000 0.444 77 S N 0.181 115.716 115.700 -0.275 0.000 2.368 77 S HA -0.109 4.362 4.470 0.001 0.000 0.224 77 S C 1.874 176.418 174.600 -0.093 0.000 1.029 77 S CA 1.133 59.227 58.200 -0.176 0.000 0.988 77 S CB -0.399 62.692 63.200 -0.182 0.000 0.838 77 S HN 0.625 nan 8.310 nan 0.000 0.462 78 G N 1.112 109.840 108.800 -0.119 0.000 2.402 78 G HA2 -0.020 3.941 3.960 0.001 0.000 0.216 78 G HA3 -0.020 3.941 3.960 0.001 0.000 0.216 78 G C 1.446 176.240 174.900 -0.176 0.000 1.162 78 G CA 0.838 45.875 45.100 -0.105 0.000 0.777 78 G HN 0.552 nan 8.290 nan 0.000 0.539 79 G N 0.347 109.049 108.800 -0.163 0.000 2.442 79 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 79 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 79 G C 1.602 176.425 174.900 -0.127 0.000 1.141 79 G CA 0.892 45.893 45.100 -0.165 0.000 0.763 79 G HN 0.358 nan 8.290 nan 0.000 0.554 80 F N 0.706 120.533 119.950 -0.205 0.000 2.163 80 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 80 F C 2.251 177.924 175.800 -0.212 0.000 1.094 80 F CA 0.981 58.873 58.000 -0.180 0.000 1.290 80 F CB -0.186 38.700 39.000 -0.190 0.000 1.017 80 F HN 0.111 nan 8.300 nan 0.000 0.483 81 L N 0.788 122.015 121.223 0.007 0.000 2.017 81 L HA -0.039 4.301 4.340 0.001 0.000 0.208 81 L C 2.431 178.992 176.870 -0.514 0.000 1.073 81 L CA 2.131 56.887 54.840 -0.141 0.000 0.745 81 L CB -1.466 40.521 42.059 -0.120 0.000 0.894 81 L HN 0.138 nan 8.230 nan 0.000 0.432 82 A N -0.761 121.562 122.820 -0.828 0.000 1.851 82 A HA -0.285 4.036 4.320 0.001 0.000 0.216 82 A C 2.323 179.381 177.584 -0.878 0.000 1.195 82 A CA 2.031 53.099 52.037 -1.615 0.000 0.622 82 A CB -1.373 16.637 19.000 -1.650 0.000 0.831 82 A HN 0.543 nan 8.150 nan 0.000 0.444 83 F N 1.767 121.378 119.950 -0.564 0.000 2.095 83 F HA -0.233 4.294 4.527 0.001 0.000 0.298 83 F C 2.807 178.454 175.800 -0.255 0.000 1.104 83 F CA 2.670 60.498 58.000 -0.286 0.000 1.232 83 F CB -0.455 38.389 39.000 -0.259 0.000 0.987 83 F HN 0.360 nan 8.300 nan 0.000 0.475 84 T N -3.215 111.220 114.554 -0.198 0.000 2.962 84 T HA -0.099 4.251 4.350 0.001 0.000 0.270 84 T C 2.025 176.622 174.700 -0.172 0.000 1.088 84 T CA 1.307 63.314 62.100 -0.155 0.000 1.127 84 T CB -0.616 68.137 68.868 -0.192 0.000 0.883 84 T HN 0.225 nan 8.240 nan 0.000 0.493 85 S N 0.959 116.507 115.700 -0.253 0.000 2.414 85 S HA 0.160 4.631 4.470 0.001 0.000 0.227 85 S C 1.693 176.171 174.600 -0.203 0.000 1.022 85 S CA 0.295 58.399 58.200 -0.161 0.000 0.958 85 S CB -0.282 62.849 63.200 -0.114 0.000 0.797 85 S HN 0.208 nan 8.310 nan 0.000 0.493 86 L N 0.090 121.068 121.223 -0.408 0.000 2.013 86 L HA 0.152 4.493 4.340 0.001 0.000 0.204 86 L C 1.629 178.051 176.870 -0.745 0.000 1.081 86 L CA 1.500 55.920 54.840 -0.701 0.000 0.751 86 L CB -1.106 40.200 42.059 -1.254 0.000 0.901 86 L HN 0.476 nan 8.230 nan 0.000 0.440 87 W N -0.489 120.525 121.300 -0.476 0.000 3.127 87 W HA 0.479 5.140 4.660 0.000 0.000 0.344 87 W C 1.043 177.437 176.519 -0.208 0.000 1.151 87 W CA 0.606 57.732 57.345 -0.366 0.000 1.765 87 W CB -0.615 28.534 29.460 -0.517 0.000 1.085 87 W HN 0.303 nan 8.180 nan 0.000 0.596 88 G N 1.738 110.534 108.800 -0.007 0.000 2.642 88 G HA2 -0.331 3.630 3.960 0.001 0.000 0.231 88 G HA3 -0.331 3.630 3.960 0.001 0.000 0.231 88 G C -0.868 174.152 174.900 0.200 0.000 1.338 88 G CA -0.514 44.647 45.100 0.103 0.000 0.883 88 G HN 0.070 nan 8.290 nan 0.000 0.570 89 F N 2.555 122.579 119.950 0.124 0.000 2.652 89 F HA 0.458 4.986 4.527 0.001 0.000 0.352 89 F C 0.482 176.381 175.800 0.165 0.000 1.259 89 F CA -0.247 57.838 58.000 0.141 0.000 1.249 89 F CB 0.193 39.303 39.000 0.183 0.000 1.628 89 F HN 0.335 nan 8.300 nan 0.000 0.654 90 D N 5.958 126.373 120.400 0.025 0.000 2.479 90 D HA 0.259 4.899 4.640 0.001 0.000 0.247 90 D C -1.950 174.264 176.300 -0.143 0.000 1.119 90 D CA -2.276 51.730 54.000 0.010 0.000 0.922 90 D CB 1.535 42.400 40.800 0.108 0.000 1.014 90 D HN 0.188 nan 8.370 nan 0.000 0.510 91 P HA -0.120 nan 4.420 nan 0.000 0.216 91 P C 1.099 178.273 177.300 -0.211 0.000 1.150 91 P CA 0.864 63.770 63.100 -0.323 0.000 0.837 91 P CB 0.554 32.122 31.700 -0.219 0.000 0.786 92 E N -0.863 119.257 120.200 -0.133 0.000 2.152 92 E HA -0.051 4.299 4.350 0.001 0.000 0.192 92 E C 2.081 178.591 176.600 -0.150 0.000 0.983 92 E CA 0.827 57.157 56.400 -0.117 0.000 0.818 92 E CB -0.572 29.082 29.700 -0.076 0.000 0.758 92 E HN 0.352 nan 8.360 nan 0.000 0.467 93 I N 0.719 121.191 120.570 -0.162 0.000 2.406 93 I HA -0.147 4.024 4.170 0.001 0.000 0.249 93 I C 2.324 178.309 176.117 -0.220 0.000 1.122 93 I CA 0.753 61.897 61.300 -0.260 0.000 1.431 93 I CB -0.225 37.504 38.000 -0.451 0.000 1.087 93 I HN -0.031 nan 8.210 nan 0.000 0.424 94 A N 1.733 124.433 122.820 -0.200 0.000 1.969 94 A HA -0.202 4.118 4.320 0.001 0.000 0.218 94 A C 2.242 179.602 177.584 -0.373 0.000 1.169 94 A CA 1.444 53.163 52.037 -0.529 0.000 0.635 94 A CB -0.530 17.794 19.000 -1.127 0.000 0.810 94 A HN 0.513 nan 8.150 nan 0.000 0.445 95 K N 0.212 120.450 120.400 -0.270 0.000 2.574 95 K HA -0.080 4.241 4.320 0.001 0.000 0.193 95 K C 0.643 177.146 176.600 -0.162 0.000 1.035 95 K CA 1.622 57.789 56.287 -0.201 0.000 0.982 95 K CB -0.503 31.905 32.500 -0.153 0.000 0.795 95 K HN 0.447 nan 8.250 nan 0.000 0.491 96 T N -1.802 112.655 114.554 -0.162 0.000 3.145 96 T HA 0.263 4.613 4.350 0.001 0.000 0.281 96 T C -0.151 174.485 174.700 -0.108 0.000 1.003 96 T CA -0.800 61.226 62.100 -0.122 0.000 0.901 96 T CB 0.179 68.983 68.868 -0.106 0.000 1.112 96 T HN 0.076 nan 8.240 nan 0.000 0.535 97 K N 1.672 121.997 120.400 -0.125 0.000 2.221 97 K HA 0.810 5.130 4.320 0.001 0.000 0.243 97 K C -0.385 176.149 176.600 -0.110 0.000 0.968 97 K CA -1.107 55.136 56.287 -0.074 0.000 0.846 97 K CB 2.411 34.908 32.500 -0.005 0.000 1.141 97 K HN 0.310 nan 8.250 nan 0.000 0.434 98 I N -2.736 117.778 120.570 -0.094 0.000 3.322 98 I HA 0.658 4.829 4.170 0.001 0.000 0.313 98 I C -0.895 175.127 176.117 -0.159 0.000 1.129 98 I CA -1.420 59.759 61.300 -0.203 0.000 0.963 98 I CB 2.015 39.831 38.000 -0.307 0.000 1.273 98 I HN 0.153 nan 8.210 nan 0.000 0.473 99 V N 1.578 121.335 119.914 -0.262 0.000 2.569 99 V HA 0.418 4.539 4.120 0.001 0.000 0.301 99 V C -1.305 174.672 176.094 -0.194 0.000 1.044 99 V CA -0.400 61.822 62.300 -0.131 0.000 0.874 99 V CB 1.362 33.157 31.823 -0.047 0.000 1.002 99 V HN 0.547 nan 8.190 nan 0.000 0.424 100 Y N 3.175 123.482 120.300 0.011 0.000 2.387 100 Y HA 0.615 5.164 4.550 -0.002 0.000 0.330 100 Y C -0.081 175.856 175.900 0.061 0.000 1.133 100 Y CA -0.646 57.486 58.100 0.055 0.000 1.152 100 Y CB 1.470 39.971 38.460 0.069 0.000 1.215 100 Y HN 0.539 nan 8.280 nan 0.000 0.466 101 F N 2.716 122.795 119.950 0.216 0.000 2.396 101 F HA 0.249 4.776 4.527 -0.000 0.000 0.343 101 F C 0.767 176.648 175.800 0.134 0.000 1.104 101 F CA -0.104 57.981 58.000 0.142 0.000 1.161 101 F CB 1.047 40.108 39.000 0.102 0.000 1.146 101 F HN 0.575 nan 8.300 nan 0.000 0.522 102 M N 1.017 120.843 119.600 0.377 0.000 2.858 102 M HA 0.127 4.607 4.480 0.001 0.000 0.255 102 M C 0.153 176.574 176.300 0.201 0.000 1.336 102 M CA 0.564 56.000 55.300 0.227 0.000 1.220 102 M CB 0.433 33.129 32.600 0.159 0.000 1.252 102 M HN 0.630 nan 8.290 nan 0.000 0.538 103 T N -1.120 113.584 114.554 0.249 0.000 2.816 103 T HA 0.744 5.094 4.350 0.001 0.000 0.299 103 T C -0.896 173.911 174.700 0.179 0.000 1.230 103 T CA -0.836 61.359 62.100 0.158 0.000 1.007 103 T CB 2.320 71.252 68.868 0.108 0.000 1.289 103 T HN 0.101 nan 8.240 nan 0.000 0.508 104 I N 0.853 121.465 120.570 0.069 0.000 2.644 104 I HA 0.501 4.672 4.170 0.001 0.000 0.291 104 I C -1.314 174.820 176.117 0.029 0.000 1.180 104 I CA -0.747 60.580 61.300 0.045 0.000 1.040 104 I CB 2.275 40.226 38.000 -0.082 0.000 1.255 104 I HN 0.715 nan 8.210 nan 0.000 0.422 105 D N 4.328 124.751 120.400 0.037 0.000 2.579 105 D HA 0.266 4.906 4.640 0.001 0.000 0.257 105 D C -0.683 175.620 176.300 0.005 0.000 1.176 105 D CA -0.730 53.283 54.000 0.021 0.000 0.914 105 D CB 2.160 42.977 40.800 0.029 0.000 1.431 105 D HN 0.324 nan 8.370 nan 0.000 0.454 106 K N 0.132 120.530 120.400 -0.003 0.000 3.415 106 K HA -0.170 4.150 4.320 0.001 0.000 0.271 106 K C -0.043 176.525 176.600 -0.053 0.000 0.876 106 K CA 0.302 56.579 56.287 -0.017 0.000 0.670 106 K CB -1.437 31.059 32.500 -0.007 0.000 1.510 106 K HN 0.298 nan 8.250 nan 0.000 0.455 107 V N -1.882 117.979 119.914 -0.088 0.000 2.481 107 V HA 0.607 4.728 4.120 0.001 0.000 0.286 107 V C 0.081 176.014 176.094 -0.268 0.000 1.042 107 V CA -0.519 61.653 62.300 -0.213 0.000 0.928 107 V CB 1.884 33.543 31.823 -0.274 0.000 0.986 107 V HN 0.340 nan 8.190 nan 0.000 0.462 108 K N 4.429 124.614 120.400 -0.357 0.000 2.482 108 K HA 0.581 4.902 4.320 0.001 0.000 0.251 108 K C -1.836 174.567 176.600 -0.329 0.000 0.936 108 K CA -0.626 55.521 56.287 -0.233 0.000 0.791 108 K CB 1.764 34.216 32.500 -0.080 0.000 1.213 108 K HN 0.699 nan 8.250 nan 0.000 0.428 109 F N 3.591 123.574 119.950 0.055 0.000 2.404 109 F HA 0.436 4.964 4.527 0.001 0.000 0.354 109 F C 1.349 177.185 175.800 0.059 0.000 1.122 109 F CA -0.563 57.476 58.000 0.066 0.000 1.080 109 F CB 1.521 40.568 39.000 0.077 0.000 1.131 109 F HN 0.498 nan 8.300 nan 0.000 0.471 110 R N 2.270 122.886 120.500 0.194 0.000 2.167 110 R HA 0.402 4.743 4.340 0.001 0.000 0.201 110 R C -0.218 176.158 176.300 0.127 0.000 1.024 110 R CA 0.525 56.702 56.100 0.128 0.000 1.053 110 R CB 0.534 30.879 30.300 0.075 0.000 0.987 110 R HN 0.475 nan 8.270 nan 0.000 0.493 111 I N 2.488 123.144 120.570 0.144 0.000 2.569 111 I HA 0.293 4.463 4.170 0.001 0.000 0.290 111 I C -2.409 173.799 176.117 0.151 0.000 1.088 111 I CA -2.653 58.720 61.300 0.122 0.000 1.047 111 I CB 2.522 40.575 38.000 0.088 0.000 1.237 111 I HN -0.123 nan 8.210 nan 0.000 0.421 112 P HA 0.105 nan 4.420 nan 0.000 0.268 112 P C -0.674 176.726 177.300 0.166 0.000 1.205 112 P CA -0.108 63.089 63.100 0.162 0.000 0.771 112 P CB 1.191 32.981 31.700 0.150 0.000 0.858 113 V N 3.463 123.505 119.914 0.214 0.000 2.407 113 V HA 0.391 4.512 4.120 0.001 0.000 0.278 113 V C 0.927 177.173 176.094 0.253 0.000 1.037 113 V CA -0.045 62.379 62.300 0.207 0.000 0.900 113 V CB 1.137 33.102 31.823 0.237 0.000 0.983 113 V HN 0.836 nan 8.190 nan 0.000 0.459 114 T N 3.453 118.108 114.554 0.169 0.000 2.916 114 T HA 0.640 4.990 4.350 0.001 0.000 0.292 114 T C -3.039 171.714 174.700 0.087 0.000 1.064 114 T CA -2.695 59.492 62.100 0.146 0.000 1.011 114 T CB 2.058 70.973 68.868 0.078 0.000 1.152 114 T HN 0.323 nan 8.240 nan 0.000 0.510 115 P HA 0.310 nan 4.420 nan 0.000 0.264 115 P C 1.063 178.369 177.300 0.010 0.000 1.183 115 P CA 1.464 64.555 63.100 -0.014 0.000 0.763 115 P CB 0.214 31.842 31.700 -0.119 0.000 0.807 116 G N 1.641 110.456 108.800 0.025 0.000 2.195 116 G HA2 -0.160 3.800 3.960 0.001 0.000 0.224 116 G HA3 -0.160 3.800 3.960 0.001 0.000 0.224 116 G C -0.107 174.789 174.900 -0.006 0.000 0.990 116 G CA -0.392 44.713 45.100 0.009 0.000 0.639 116 G HN 0.487 nan 8.290 nan 0.000 0.514 117 D N -0.074 120.322 120.400 -0.008 0.000 2.283 117 D HA 0.535 5.176 4.640 0.001 0.000 0.248 117 D C 0.591 176.853 176.300 -0.063 0.000 1.072 117 D CA -0.309 53.671 54.000 -0.032 0.000 0.929 117 D CB 1.042 41.829 40.800 -0.022 0.000 1.182 117 D HN 0.334 nan 8.370 nan 0.000 0.433 118 R N 2.306 122.751 120.500 -0.091 0.000 2.278 118 R HA 0.266 4.606 4.340 0.001 0.000 0.322 118 R C -0.942 175.269 176.300 -0.148 0.000 1.058 118 R CA -0.779 55.242 56.100 -0.132 0.000 0.991 118 R CB 0.004 30.168 30.300 -0.226 0.000 1.140 118 R HN 0.208 nan 8.270 nan 0.000 0.518 119 L N 3.859 124.980 121.223 -0.171 0.000 2.485 119 L HA 0.166 4.507 4.340 0.001 0.000 0.279 119 L C -0.261 176.387 176.870 -0.370 0.000 1.124 119 L CA 0.639 55.326 54.840 -0.254 0.000 0.888 119 L CB 0.663 42.521 42.059 -0.335 0.000 1.217 119 L HN 0.590 nan 8.230 nan 0.000 0.464 120 E N 4.496 124.565 120.200 -0.218 0.000 2.167 120 E HA 0.189 4.540 4.350 0.001 0.000 0.284 120 E C -1.336 175.260 176.600 -0.008 0.000 1.016 120 E CA -0.554 55.782 56.400 -0.107 0.000 0.817 120 E CB 0.512 30.252 29.700 0.066 0.000 1.080 120 E HN 0.580 nan 8.360 nan 0.000 0.397 121 Y N 2.974 123.374 120.300 0.166 0.000 2.313 121 Y HA 0.245 4.796 4.550 0.001 0.000 0.332 121 Y C 0.245 176.211 175.900 0.110 0.000 1.071 121 Y CA -0.604 57.585 58.100 0.148 0.000 1.169 121 Y CB 1.054 39.546 38.460 0.054 0.000 1.192 121 Y HN 0.429 nan 8.280 nan 0.000 0.487 122 H N 4.821 124.004 119.070 0.188 0.000 2.991 122 H HA 0.312 4.869 4.556 0.001 0.000 0.304 122 H C -1.220 174.167 175.328 0.100 0.000 1.040 122 H CA -0.661 55.456 56.048 0.115 0.000 1.410 122 H CB 1.215 31.025 29.762 0.079 0.000 1.529 122 H HN 0.361 nan 8.280 nan 0.000 0.509 123 L N 2.715 124.031 121.223 0.154 0.000 2.346 123 L HA 0.415 4.756 4.340 0.001 0.000 0.274 123 L C 0.267 177.200 176.870 0.105 0.000 1.007 123 L CA -0.458 54.452 54.840 0.116 0.000 0.818 123 L CB 2.136 44.239 42.059 0.073 0.000 1.284 123 L HN 0.612 nan 8.230 nan 0.000 0.424 124 E N 1.333 121.598 120.200 0.109 0.000 2.248 124 E HA 0.412 4.762 4.350 0.001 0.000 0.267 124 E C -1.040 175.635 176.600 0.126 0.000 0.877 124 E CA -0.823 55.642 56.400 0.109 0.000 0.759 124 E CB 3.104 32.862 29.700 0.097 0.000 1.182 124 E HN 0.216 nan 8.360 nan 0.000 0.418 125 V N 4.862 124.869 119.914 0.155 0.000 2.446 125 V HA -0.007 4.113 4.120 0.001 0.000 0.276 125 V C 1.217 177.396 176.094 0.141 0.000 1.030 125 V CA 0.407 62.829 62.300 0.203 0.000 1.033 125 V CB 0.121 32.118 31.823 0.290 0.000 0.993 125 V HN 0.728 nan 8.190 nan 0.000 0.477 126 L N 3.468 124.761 121.223 0.118 0.000 2.249 126 L HA 0.272 4.613 4.340 0.001 0.000 0.207 126 L C 0.972 177.864 176.870 0.036 0.000 1.090 126 L CA 0.789 55.671 54.840 0.070 0.000 0.802 126 L CB 0.012 42.108 42.059 0.062 0.000 0.947 126 L HN 0.670 nan 8.230 nan 0.000 0.453 127 K N -0.272 120.149 120.400 0.034 0.000 2.636 127 K HA 0.269 4.590 4.320 0.001 0.000 0.268 127 K C -1.781 174.758 176.600 -0.102 0.000 0.958 127 K CA -0.608 55.641 56.287 -0.062 0.000 0.875 127 K CB 1.319 33.778 32.500 -0.068 0.000 1.382 127 K HN 0.172 nan 8.250 nan 0.000 0.405 128 H N 0.891 119.738 119.070 -0.371 0.000 3.046 128 H HA 0.593 5.150 4.556 0.001 0.000 0.363 128 H C -1.889 173.101 175.328 -0.564 0.000 1.203 128 H CA -0.908 54.737 56.048 -0.671 0.000 1.169 128 H CB 2.046 30.895 29.762 -1.521 0.000 1.851 128 H HN 0.439 nan 8.280 nan 0.000 0.546 129 K N 2.910 123.035 120.400 -0.458 0.000 2.656 129 K HA 0.425 4.745 4.320 0.001 0.000 0.253 129 K C 0.341 176.835 176.600 -0.176 0.000 1.002 129 K CA 0.306 56.400 56.287 -0.321 0.000 0.880 129 K CB 1.383 33.742 32.500 -0.235 0.000 1.232 129 K HN 1.204 nan 8.250 nan 0.000 0.456 130 G N 3.633 112.361 108.800 -0.120 0.000 2.591 130 G HA2 -0.349 3.612 3.960 0.001 0.000 0.298 130 G HA3 -0.349 3.612 3.960 0.001 0.000 0.298 130 G C 0.698 175.627 174.900 0.048 0.000 1.195 130 G CA 0.458 45.535 45.100 -0.039 0.000 0.989 130 G HN 0.510 nan 8.290 nan 0.000 0.551 131 M N 0.555 120.217 119.600 0.103 0.000 2.506 131 M HA 0.293 4.774 4.480 0.001 0.000 0.260 131 M C 1.572 178.061 176.300 0.315 0.000 1.104 131 M CA 0.698 56.135 55.300 0.229 0.000 1.112 131 M CB -0.620 32.094 32.600 0.190 0.000 1.401 131 M HN 0.362 nan 8.290 nan 0.000 0.473 132 I N 0.374 121.036 120.570 0.153 0.000 2.322 132 I HA 0.017 4.187 4.170 0.001 0.000 0.292 132 I C -0.963 175.204 176.117 0.084 0.000 1.060 132 I CA -0.258 61.129 61.300 0.144 0.000 1.309 132 I CB 0.076 38.108 38.000 0.054 0.000 1.415 132 I HN 0.104 nan 8.210 nan 0.000 0.492 133 W N 5.336 126.663 121.300 0.044 0.000 2.573 133 W HA 0.478 5.138 4.660 0.001 0.000 0.326 133 W C 0.004 176.549 176.519 0.044 0.000 1.049 133 W CA -0.539 56.838 57.345 0.053 0.000 1.220 133 W CB 1.156 30.617 29.460 0.002 0.000 1.373 133 W HN 0.362 nan 8.180 nan 0.000 0.507 134 Q N 3.375 123.316 119.800 0.234 0.000 2.363 134 Q HA 0.544 4.884 4.340 0.001 0.000 0.265 134 Q C -1.003 175.100 176.000 0.171 0.000 1.032 134 Q CA -0.523 55.377 55.803 0.163 0.000 0.746 134 Q CB 1.300 30.093 28.738 0.092 0.000 1.237 134 Q HN 0.497 nan 8.270 nan 0.000 0.475 135 V N 0.386 120.396 119.914 0.161 0.000 2.994 135 V HA 1.068 5.189 4.120 0.001 0.000 0.318 135 V C -0.109 176.049 176.094 0.107 0.000 1.085 135 V CA -0.304 62.080 62.300 0.140 0.000 0.998 135 V CB 1.738 33.638 31.823 0.127 0.000 1.063 135 V HN 0.705 nan 8.190 nan 0.000 0.447 136 G N -0.699 108.159 108.800 0.097 0.000 2.690 136 G HA2 0.922 4.883 3.960 0.001 0.000 0.293 136 G HA3 0.922 4.883 3.960 0.001 0.000 0.293 136 G C -0.418 174.533 174.900 0.085 0.000 1.399 136 G CA -0.102 45.046 45.100 0.081 0.000 0.890 136 G HN 1.803 nan 8.290 nan 0.000 0.485 137 G N -1.110 107.736 108.800 0.077 0.000 2.367 137 G HA2 0.702 4.662 3.960 0.001 0.000 0.272 137 G HA3 0.702 4.662 3.960 0.001 0.000 0.272 137 G C -0.423 174.524 174.900 0.077 0.000 1.271 137 G CA 0.926 46.080 45.100 0.091 0.000 0.893 137 G HN 1.780 nan 8.290 nan 0.000 0.485 138 T N -2.417 112.197 114.554 0.101 0.000 2.887 138 T HA 0.891 5.241 4.350 0.001 0.000 0.292 138 T C -0.381 174.405 174.700 0.143 0.000 1.087 138 T CA 0.181 62.323 62.100 0.070 0.000 1.009 138 T CB 1.812 70.672 68.868 -0.014 0.000 1.203 138 T HN 2.191 nan 8.240 nan 0.000 0.518 139 A N 0.985 123.875 122.820 0.117 0.000 2.330 139 A HA 0.740 5.060 4.320 0.001 0.000 0.313 139 A C -0.559 177.057 177.584 0.054 0.000 1.124 139 A CA -0.772 51.357 52.037 0.154 0.000 0.774 139 A CB 1.127 20.250 19.000 0.205 0.000 1.198 139 A HN 0.799 nan 8.150 nan 0.000 0.465 140 Q N 0.608 120.422 119.800 0.023 0.000 2.394 140 Q HA 0.656 4.997 4.340 0.001 0.000 0.273 140 Q C -1.410 174.573 176.000 -0.029 0.000 1.089 140 Q CA -0.837 54.950 55.803 -0.025 0.000 0.812 140 Q CB 3.013 31.692 28.738 -0.098 0.000 1.353 140 Q HN 0.487 nan 8.270 nan 0.000 0.438 141 V N 2.286 122.185 119.914 -0.025 0.000 2.443 141 V HA 0.164 4.284 4.120 0.001 0.000 0.293 141 V C -0.494 175.581 176.094 -0.032 0.000 1.021 141 V CA -0.511 61.769 62.300 -0.033 0.000 0.848 141 V CB 1.525 33.341 31.823 -0.013 0.000 0.998 141 V HN 0.936 nan 8.190 nan 0.000 0.424 142 D N 4.474 124.847 120.400 -0.045 0.000 2.697 142 D HA -0.170 4.470 4.640 0.001 0.000 0.238 142 D C 1.337 177.618 176.300 -0.032 0.000 1.152 142 D CA 1.967 55.943 54.000 -0.039 0.000 0.666 142 D CB -1.034 39.748 40.800 -0.030 0.000 1.037 142 D HN 1.506 nan 8.370 nan 0.000 0.423 143 G N -0.219 108.560 108.800 -0.035 0.000 2.228 143 G HA2 -0.387 3.574 3.960 0.001 0.000 0.270 143 G HA3 -0.387 3.574 3.960 0.001 0.000 0.270 143 G C 0.477 175.350 174.900 -0.045 0.000 0.976 143 G CA 1.025 46.102 45.100 -0.038 0.000 0.636 143 G HN 0.640 nan 8.290 nan 0.000 0.542 144 K N -0.064 120.316 120.400 -0.034 0.000 2.098 144 K HA 0.600 4.920 4.320 0.001 0.000 0.258 144 K C 0.015 176.598 176.600 -0.029 0.000 0.973 144 K CA -0.855 55.416 56.287 -0.025 0.000 0.898 144 K CB 2.517 35.013 32.500 -0.008 0.000 1.057 144 K HN -0.011 nan 8.250 nan 0.000 0.447 145 V N 3.265 123.164 119.914 -0.025 0.000 2.432 145 V HA -0.004 4.117 4.120 0.001 0.000 0.271 145 V C 1.053 177.158 176.094 0.019 0.000 1.046 145 V CA -0.101 62.188 62.300 -0.019 0.000 0.945 145 V CB 1.054 32.861 31.823 -0.027 0.000 0.992 145 V HN 0.748 nan 8.190 nan 0.000 0.471 146 V N 2.196 122.136 119.914 0.042 0.000 3.644 146 V HA 0.752 4.872 4.120 0.001 0.000 0.267 146 V C 0.578 176.745 176.094 0.122 0.000 1.277 146 V CA 0.710 63.065 62.300 0.091 0.000 1.096 146 V CB 0.101 31.989 31.823 0.109 0.000 0.828 146 V HN 0.908 nan 8.190 nan 0.000 0.446 147 A N -0.130 122.732 122.820 0.070 0.000 2.594 147 A HA 0.777 5.097 4.320 0.001 0.000 0.296 147 A C -1.144 176.419 177.584 -0.036 0.000 1.061 147 A CA -0.649 51.391 52.037 0.005 0.000 0.689 147 A CB 1.400 20.445 19.000 0.074 0.000 1.280 147 A HN 0.418 nan 8.150 nan 0.000 0.406 148 E N -0.024 120.104 120.200 -0.119 0.000 2.266 148 E HA 0.766 5.117 4.350 0.001 0.000 0.268 148 E C -0.460 176.074 176.600 -0.111 0.000 0.879 148 E CA -0.717 55.638 56.400 -0.076 0.000 0.762 148 E CB 2.444 32.104 29.700 -0.065 0.000 1.199 148 E HN 1.315 nan 8.360 nan 0.000 0.422 149 A N 2.176 124.974 122.820 -0.037 0.000 2.608 149 A HA 0.582 4.903 4.320 0.001 0.000 0.292 149 A C -1.634 175.967 177.584 0.029 0.000 1.066 149 A CA -0.692 51.331 52.037 -0.024 0.000 0.676 149 A CB 1.960 20.953 19.000 -0.011 0.000 1.277 149 A HN 0.623 nan 8.150 nan 0.000 0.413 150 E N 0.289 120.516 120.200 0.044 0.000 2.275 150 E HA 0.637 4.988 4.350 0.001 0.000 0.270 150 E C -1.773 174.893 176.600 0.109 0.000 0.882 150 E CA -0.621 55.821 56.400 0.069 0.000 0.758 150 E CB 1.577 31.307 29.700 0.050 0.000 1.195 150 E HN 1.098 nan 8.360 nan 0.000 0.419 151 L N 1.145 122.454 121.223 0.143 0.000 2.540 151 L HA 0.684 5.024 4.340 0.001 0.000 0.256 151 L C -1.563 175.417 176.870 0.182 0.000 1.001 151 L CA -0.867 54.106 54.840 0.221 0.000 0.843 151 L CB 1.964 44.250 42.059 0.378 0.000 1.436 151 L HN 0.376 nan 8.230 nan 0.000 0.410 152 K N 1.283 121.811 120.400 0.213 0.000 2.463 152 K HA 0.915 5.236 4.320 0.001 0.000 0.255 152 K C -1.476 175.216 176.600 0.154 0.000 0.942 152 K CA -0.407 55.978 56.287 0.164 0.000 0.814 152 K CB 1.934 34.519 32.500 0.142 0.000 1.122 152 K HN 1.067 nan 8.250 nan 0.000 0.425 153 A N 4.133 127.002 122.820 0.083 0.000 2.413 153 A HA 0.708 5.028 4.320 0.001 0.000 0.307 153 A C -1.332 176.325 177.584 0.121 0.000 1.087 153 A CA -0.900 51.146 52.037 0.014 0.000 0.750 153 A CB 1.587 20.457 19.000 -0.217 0.000 1.296 153 A HN 0.809 nan 8.150 nan 0.000 0.423 154 M N 2.232 121.921 119.600 0.148 0.000 2.383 154 M HA 0.640 5.121 4.480 0.001 0.000 0.325 154 M C -1.766 174.657 176.300 0.205 0.000 1.092 154 M CA -0.559 54.858 55.300 0.195 0.000 0.961 154 M CB 1.024 33.735 32.600 0.184 0.000 1.672 154 M HN 0.617 nan 8.290 nan 0.000 0.438 155 I N 4.074 124.771 120.570 0.211 0.000 2.353 155 I HA 0.626 4.796 4.170 0.001 0.000 0.293 155 I C -0.281 175.977 176.117 0.235 0.000 0.992 155 I CA -0.441 60.983 61.300 0.207 0.000 1.268 155 I CB 1.556 39.700 38.000 0.239 0.000 1.387 155 I HN 0.841 nan 8.210 nan 0.000 0.478 156 A N 4.960 127.910 122.820 0.217 0.000 2.486 156 A HA 0.533 4.853 4.320 0.001 0.000 0.300 156 A C -0.758 176.911 177.584 0.142 0.000 1.048 156 A CA -0.647 51.515 52.037 0.209 0.000 0.696 156 A CB 1.546 20.718 19.000 0.287 0.000 1.278 156 A HN 0.643 nan 8.150 nan 0.000 0.405 157 E N 1.403 121.671 120.200 0.113 0.000 2.366 157 E HA 0.142 4.493 4.350 0.001 0.000 0.266 157 E C 0.395 177.023 176.600 0.047 0.000 1.015 157 E CA 0.151 56.582 56.400 0.051 0.000 0.906 157 E CB 0.269 29.992 29.700 0.038 0.000 0.979 157 E HN 0.488 nan 8.360 nan 0.000 0.443 158 R N 3.656 124.161 120.500 0.008 0.000 2.484 158 R HA 0.036 4.376 4.340 0.001 0.000 0.293 158 R C -0.041 176.267 176.300 0.013 0.000 1.023 158 R CA 0.538 56.640 56.100 0.004 0.000 1.037 158 R CB 0.191 30.468 30.300 -0.038 0.000 0.951 158 R HN 0.840 nan 8.270 nan 0.000 0.418 159 E N 0.000 120.219 120.200 0.032 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.414 56.400 0.024 0.000 0.976 159 E CB 0.000 29.717 29.700 0.028 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440