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 1iil_1_D DATA FIRST_RESID 23 DATA SEQUENCE PGHFKDPKRL YCKNGGFFLR IHPDGRVDGV REKSDPHIKL QLQAEERGVV DATA SEQUENCE SIKGVSANRY LAMKEDGRLL ASKSVTDECF FFERLESNNY NTYRSRKYTS DATA SEQUENCE WYVALKRTGQ YKLGSKTGPG QKAILFLPMS AK 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.333 177.300 0.056 0.000 1.155 23 P CA 0.000 63.125 63.100 0.041 0.000 0.800 23 P CB 0.000 31.715 31.700 0.026 0.000 0.726 24 G N 0.455 109.291 108.800 0.060 0.000 2.329 24 G HA2 0.377 4.338 3.960 0.002 0.000 0.309 24 G HA3 0.377 4.338 3.960 0.002 0.000 0.309 24 G C -0.666 174.293 174.900 0.099 0.000 1.110 24 G CA -0.007 45.137 45.100 0.073 0.000 0.923 24 G HN 0.248 nan 8.290 nan 0.000 0.430 25 H N 3.264 122.341 119.070 0.012 0.000 2.683 25 H HA 0.049 4.606 4.556 0.002 0.000 0.339 25 H C 1.334 176.651 175.328 -0.019 0.000 1.081 25 H CA -0.348 55.693 56.048 -0.012 0.000 1.432 25 H CB 0.855 30.554 29.762 -0.106 0.000 1.462 25 H HN 0.512 nan 8.280 nan 0.000 0.557 26 F N 4.023 123.681 119.950 -0.487 0.000 2.250 26 F HA -0.102 4.426 4.527 0.002 0.000 0.301 26 F C 1.595 177.369 175.800 -0.044 0.000 1.077 26 F CA 0.910 58.776 58.000 -0.224 0.000 1.348 26 F CB -0.230 38.626 39.000 -0.240 0.000 1.040 26 F HN 0.338 nan 8.300 nan 0.000 0.509 27 K N 0.173 120.235 120.400 -0.564 0.000 2.296 27 K HA -0.035 4.286 4.320 0.002 0.000 0.200 27 K C -0.028 176.553 176.600 -0.032 0.000 1.048 27 K CA 0.543 56.700 56.287 -0.217 0.000 0.966 27 K CB -0.375 31.970 32.500 -0.258 0.000 0.754 27 K HN 0.255 nan 8.250 nan 0.000 0.466 28 D N 2.335 122.739 120.400 0.006 0.000 2.414 28 D HA 0.042 4.683 4.640 0.002 0.000 0.242 28 D C -2.208 174.102 176.300 0.016 0.000 1.129 28 D CA -1.543 52.463 54.000 0.011 0.000 0.885 28 D CB 0.418 41.233 40.800 0.026 0.000 1.198 28 D HN 0.040 nan 8.370 nan 0.000 0.437 29 P HA 0.136 nan 4.420 nan 0.000 0.272 29 P C -0.593 176.707 177.300 -0.000 0.000 1.230 29 P CA -0.222 62.875 63.100 -0.005 0.000 0.788 29 P CB 1.152 32.837 31.700 -0.025 0.000 0.949 30 K N 0.649 121.049 120.400 -0.000 0.000 2.495 30 K HA 0.514 4.835 4.320 0.002 0.000 0.268 30 K C -0.196 176.406 176.600 0.003 0.000 1.008 30 K CA -0.905 55.390 56.287 0.013 0.000 0.882 30 K CB 2.206 34.739 32.500 0.054 0.000 1.443 30 K HN 0.325 nan 8.250 nan 0.000 0.447 31 R N 0.836 121.351 120.500 0.026 0.000 2.532 31 R HA 0.472 4.813 4.340 0.002 0.000 0.295 31 R C -0.683 175.747 176.300 0.216 0.000 0.968 31 R CA -0.779 55.349 56.100 0.048 0.000 0.916 31 R CB 0.928 31.164 30.300 -0.107 0.000 1.124 31 R HN 0.335 nan 8.270 nan 0.000 0.463 32 L N 3.719 125.112 121.223 0.284 0.000 2.295 32 L HA 0.310 4.651 4.340 0.002 0.000 0.281 32 L C -0.938 176.296 176.870 0.607 0.000 1.018 32 L CA -0.821 54.239 54.840 0.366 0.000 0.841 32 L CB 0.706 42.836 42.059 0.117 0.000 1.218 32 L HN 0.569 nan 8.230 nan 0.000 0.424 33 Y N 4.032 124.616 120.300 0.474 0.000 2.336 33 Y HA 0.243 4.794 4.550 0.002 0.000 0.335 33 Y C -0.050 175.970 175.900 0.201 0.000 1.046 33 Y CA -0.371 57.895 58.100 0.277 0.000 1.198 33 Y CB 1.168 39.723 38.460 0.159 0.000 1.182 33 Y HN 0.584 nan 8.280 nan 0.000 0.502 34 C N 8.499 127.517 119.300 -0.470 0.000 2.307 34 C HA 0.253 4.714 4.460 0.002 0.000 0.340 34 C C 1.637 176.098 174.990 -0.881 0.000 1.275 34 C CA -0.667 57.902 59.018 -0.748 0.000 1.811 34 C CB -0.383 26.963 27.740 -0.657 0.000 2.372 34 C HN 1.167 nan 8.230 nan 0.000 0.531 35 K N 3.955 124.011 120.400 -0.572 0.000 2.209 35 K HA -0.128 4.193 4.320 0.002 0.000 0.204 35 K C 0.932 177.323 176.600 -0.347 0.000 1.048 35 K CA 1.047 57.112 56.287 -0.369 0.000 0.940 35 K CB -0.163 32.066 32.500 -0.453 0.000 0.729 35 K HN 0.819 nan 8.250 nan 0.000 0.451 36 N N -0.279 118.209 118.700 -0.353 0.000 2.402 36 N HA -0.009 4.732 4.740 0.002 0.000 0.259 36 N C 0.193 175.642 175.510 -0.100 0.000 1.167 36 N CA 0.469 53.397 53.050 -0.204 0.000 0.949 36 N CB 0.412 38.789 38.487 -0.183 0.000 1.212 36 N HN 0.453 nan 8.380 nan 0.000 0.493 37 G N 2.641 111.372 108.800 -0.114 0.000 2.267 37 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 37 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 37 G C 0.682 175.251 174.900 -0.551 0.000 0.998 37 G CA 0.142 45.148 45.100 -0.157 0.000 0.620 37 G HN 1.239 nan 8.290 nan 0.000 0.529 38 G N -0.991 107.480 108.800 -0.549 0.000 2.256 38 G HA2 -0.047 3.914 3.960 0.002 0.000 0.272 38 G HA3 -0.047 3.914 3.960 0.002 0.000 0.272 38 G C 0.078 174.462 174.900 -0.859 0.000 1.076 38 G CA 0.445 45.068 45.100 -0.796 0.000 0.882 38 G HN 1.273 nan 8.290 nan 0.000 0.497 39 F N -0.947 118.667 119.950 -0.559 0.000 2.432 39 F HA 0.773 5.301 4.527 0.001 0.000 0.329 39 F C 0.611 176.204 175.800 -0.346 0.000 1.076 39 F CA -1.268 56.522 58.000 -0.351 0.000 1.018 39 F CB 0.983 39.889 39.000 -0.156 0.000 1.201 39 F HN 0.007 nan 8.300 nan 0.000 0.489 40 F N 2.302 122.385 119.950 0.221 0.000 2.394 40 F HA 0.364 4.892 4.527 0.001 0.000 0.340 40 F C 0.045 175.949 175.800 0.173 0.000 1.105 40 F CA -0.863 57.256 58.000 0.199 0.000 1.124 40 F CB 0.920 40.021 39.000 0.168 0.000 1.145 40 F HN 0.160 nan 8.300 nan 0.000 0.505 41 L N 4.697 126.134 121.223 0.357 0.000 2.499 41 L HA 0.213 4.554 4.340 0.002 0.000 0.273 41 L C 0.005 176.939 176.870 0.108 0.000 1.195 41 L CA 0.412 55.368 54.840 0.193 0.000 0.882 41 L CB 0.057 42.165 42.059 0.083 0.000 1.133 41 L HN 0.663 nan 8.230 nan 0.000 0.483 42 R N 5.541 126.060 120.500 0.032 0.000 2.534 42 R HA 0.588 4.929 4.340 0.002 0.000 0.301 42 R C -1.356 174.840 176.300 -0.173 0.000 0.961 42 R CA -0.626 55.435 56.100 -0.064 0.000 0.871 42 R CB 1.000 31.237 30.300 -0.105 0.000 1.170 42 R HN 0.741 nan 8.270 nan 0.000 0.446 43 I N 5.337 125.818 120.570 -0.150 0.000 2.371 43 I HA 0.254 4.425 4.170 0.002 0.000 0.282 43 I C -0.059 175.956 176.117 -0.171 0.000 1.031 43 I CA -0.845 60.370 61.300 -0.140 0.000 1.180 43 I CB 0.917 38.866 38.000 -0.084 0.000 1.336 43 I HN 0.506 nan 8.210 nan 0.000 0.467 44 H N 6.907 125.919 119.070 -0.097 0.000 2.707 44 H HA 0.098 4.655 4.556 0.002 0.000 0.359 44 H C -1.573 173.623 175.328 -0.220 0.000 1.113 44 H CA -1.639 54.261 56.048 -0.247 0.000 1.422 44 H CB 0.803 30.469 29.762 -0.160 0.000 1.443 44 H HN 0.324 nan 8.280 nan 0.000 0.591 45 P HA -0.147 nan 4.420 nan 0.000 0.218 45 P C 0.994 178.276 177.300 -0.030 0.000 1.146 45 P CA 1.541 64.593 63.100 -0.081 0.000 0.813 45 P CB 0.230 31.878 31.700 -0.086 0.000 0.778 46 D N -2.217 118.168 120.400 -0.024 0.000 2.328 46 D HA 0.052 4.693 4.640 0.002 0.000 0.221 46 D C 1.256 177.562 176.300 0.011 0.000 1.072 46 D CA 0.637 54.629 54.000 -0.013 0.000 0.850 46 D CB -0.397 40.380 40.800 -0.038 0.000 0.922 46 D HN 0.210 nan 8.370 nan 0.000 0.516 47 G N 1.112 109.929 108.800 0.027 0.000 2.195 47 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 47 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 47 G C 0.338 175.273 174.900 0.058 0.000 0.984 47 G CA -0.221 44.899 45.100 0.033 0.000 0.633 47 G HN 0.395 nan 8.290 nan 0.000 0.525 48 R N -0.103 120.464 120.500 0.111 0.000 2.490 48 R HA 0.517 4.858 4.340 0.002 0.000 0.280 48 R C -0.243 176.175 176.300 0.196 0.000 1.077 48 R CA -0.120 56.086 56.100 0.176 0.000 1.065 48 R CB 1.450 31.873 30.300 0.203 0.000 1.003 48 R HN 0.094 nan 8.270 nan 0.000 0.470 49 V N 3.774 123.786 119.914 0.163 0.000 2.487 49 V HA 0.275 4.396 4.120 0.002 0.000 0.298 49 V C -0.357 175.853 176.094 0.194 0.000 1.028 49 V CA -0.511 61.846 62.300 0.094 0.000 0.860 49 V CB 1.468 33.296 31.823 0.008 0.000 0.991 49 V HN 0.963 nan 8.190 nan 0.000 0.427 50 D N 3.173 123.623 120.400 0.084 0.000 3.057 50 D HA 0.685 5.326 4.640 0.002 0.000 0.328 50 D C -0.222 176.086 176.300 0.013 0.000 1.317 50 D CA -0.344 53.697 54.000 0.069 0.000 0.973 50 D CB 1.599 42.450 40.800 0.085 0.000 1.424 50 D HN 0.718 nan 8.370 nan 0.000 0.569 51 G N -1.204 107.566 108.800 -0.050 0.000 2.620 51 G HA2 0.657 4.618 3.960 0.002 0.000 0.301 51 G HA3 0.657 4.618 3.960 0.002 0.000 0.301 51 G C -0.807 174.175 174.900 0.138 0.000 1.347 51 G CA -0.500 44.610 45.100 0.017 0.000 0.971 51 G HN 1.047 nan 8.290 nan 0.000 0.488 52 V N -0.763 119.362 119.914 0.351 0.000 3.078 52 V HA 0.634 4.755 4.120 0.002 0.000 0.311 52 V C 0.547 176.885 176.094 0.407 0.000 1.138 52 V CA -1.260 61.288 62.300 0.412 0.000 1.007 52 V CB 2.098 34.086 31.823 0.275 0.000 1.045 52 V HN 0.746 nan 8.190 nan 0.000 0.432 53 R N -0.470 120.191 120.500 0.267 0.000 2.265 53 R HA 0.198 4.539 4.340 0.002 0.000 0.194 53 R C 0.215 176.674 176.300 0.264 0.000 0.931 53 R CA 0.103 56.269 56.100 0.110 0.000 1.032 53 R CB 0.371 30.635 30.300 -0.059 0.000 0.980 53 R HN 0.872 nan 8.270 nan 0.000 0.497 54 E N 2.087 122.442 120.200 0.260 0.000 2.029 54 E HA 0.028 4.379 4.350 0.002 0.000 0.276 54 E C 0.995 177.717 176.600 0.204 0.000 1.163 54 E CA 0.191 56.714 56.400 0.205 0.000 0.909 54 E CB 0.912 30.693 29.700 0.136 0.000 1.046 54 E HN 0.140 nan 8.360 nan 0.000 0.406 55 K N 2.621 123.139 120.400 0.197 0.000 2.281 55 K HA -0.155 4.166 4.320 0.002 0.000 0.203 55 K C 1.807 178.347 176.600 -0.100 0.000 1.046 55 K CA 1.751 58.018 56.287 -0.033 0.000 0.938 55 K CB -0.825 31.694 32.500 0.031 0.000 0.737 55 K HN 0.621 nan 8.250 nan 0.000 0.458 56 S N 0.130 115.818 115.700 -0.021 0.000 2.527 56 S HA -0.030 4.441 4.470 0.002 0.000 0.222 56 S C 0.682 175.253 174.600 -0.048 0.000 0.985 56 S CA 0.135 58.312 58.200 -0.038 0.000 0.921 56 S CB -0.215 62.979 63.200 -0.010 0.000 0.772 56 S HN 0.592 nan 8.310 nan 0.000 0.529 57 D N 3.740 124.127 120.400 -0.022 0.000 2.533 57 D HA 0.033 4.674 4.640 0.002 0.000 0.236 57 D C -1.243 174.992 176.300 -0.109 0.000 1.137 57 D CA -1.024 52.962 54.000 -0.022 0.000 0.867 57 D CB 1.382 42.214 40.800 0.054 0.000 1.170 57 D HN 0.164 nan 8.370 nan 0.000 0.474 58 P HA -0.066 nan 4.420 nan 0.000 0.236 58 P C 0.433 177.480 177.300 -0.422 0.000 1.177 58 P CA 0.696 63.595 63.100 -0.335 0.000 0.773 58 P CB 0.247 31.701 31.700 -0.410 0.000 0.878 59 H N 0.076 119.126 119.070 -0.033 0.000 2.519 59 H HA 0.233 4.790 4.556 0.002 0.000 0.289 59 H C 1.616 176.896 175.328 -0.079 0.000 1.040 59 H CA 0.177 56.189 56.048 -0.059 0.000 1.165 59 H CB 0.040 29.761 29.762 -0.068 0.000 1.462 59 H HN 0.348 nan 8.280 nan 0.000 0.555 60 I N -2.226 118.332 120.570 -0.021 0.000 4.018 60 I HA 0.222 4.393 4.170 0.002 0.000 0.337 60 I C 0.691 176.769 176.117 -0.065 0.000 1.327 60 I CA -0.273 61.013 61.300 -0.023 0.000 1.100 60 I CB 0.336 38.313 38.000 -0.038 0.000 1.025 60 I HN -0.188 nan 8.210 nan 0.000 0.396 61 K N 3.412 123.762 120.400 -0.083 0.000 2.338 61 K HA 0.471 4.792 4.320 0.002 0.000 0.290 61 K C -0.910 175.651 176.600 -0.066 0.000 1.069 61 K CA -0.215 56.022 56.287 -0.083 0.000 0.941 61 K CB 0.553 32.999 32.500 -0.091 0.000 1.023 61 K HN 0.377 nan 8.250 nan 0.000 0.477 62 L N 2.655 123.843 121.223 -0.059 0.000 2.303 62 L HA 0.448 4.789 4.340 0.002 0.000 0.266 62 L C -0.676 176.163 176.870 -0.051 0.000 1.011 62 L CA -1.302 53.497 54.840 -0.069 0.000 0.818 62 L CB 1.805 43.814 42.059 -0.084 0.000 1.326 62 L HN 0.521 nan 8.230 nan 0.000 0.435 63 Q N 1.714 121.480 119.800 -0.057 0.000 2.327 63 Q HA 0.487 4.828 4.340 0.002 0.000 0.270 63 Q C -1.617 174.387 176.000 0.006 0.000 1.022 63 Q CA -0.271 55.521 55.803 -0.019 0.000 0.773 63 Q CB 1.479 30.204 28.738 -0.022 0.000 1.251 63 Q HN 0.430 nan 8.270 nan 0.000 0.457 64 L N 3.242 124.492 121.223 0.045 0.000 2.334 64 L HA 0.570 4.911 4.340 0.002 0.000 0.277 64 L C -0.453 176.499 176.870 0.137 0.000 1.075 64 L CA -0.432 54.457 54.840 0.082 0.000 0.804 64 L CB 1.483 43.603 42.059 0.102 0.000 1.174 64 L HN 0.764 nan 8.230 nan 0.000 0.438 65 Q N 2.279 122.178 119.800 0.164 0.000 2.263 65 Q HA 0.569 4.910 4.340 0.002 0.000 0.262 65 Q C -1.187 174.930 176.000 0.195 0.000 0.984 65 Q CA -0.388 55.526 55.803 0.186 0.000 0.813 65 Q CB 2.007 30.860 28.738 0.190 0.000 1.299 65 Q HN 0.715 nan 8.270 nan 0.000 0.428 66 A N 2.903 125.819 122.820 0.160 0.000 2.409 66 A HA 0.423 4.744 4.320 0.002 0.000 0.262 66 A C 0.422 178.068 177.584 0.104 0.000 1.113 66 A CA -0.134 51.979 52.037 0.127 0.000 0.790 66 A CB 0.731 19.772 19.000 0.067 0.000 1.046 66 A HN 0.896 nan 8.150 nan 0.000 0.496 67 E N 1.001 121.246 120.200 0.076 0.000 2.307 67 E HA 0.088 4.439 4.350 0.002 0.000 0.195 67 E C 0.487 177.032 176.600 -0.093 0.000 0.975 67 E CA 1.248 57.630 56.400 -0.031 0.000 0.878 67 E CB 0.211 29.768 29.700 -0.238 0.000 0.845 67 E HN 0.862 nan 8.360 nan 0.000 0.488 68 E N -1.800 118.361 120.200 -0.066 0.000 2.442 68 E HA 0.243 4.594 4.350 0.002 0.000 0.278 68 E C -0.928 175.664 176.600 -0.013 0.000 1.082 68 E CA -1.057 55.308 56.400 -0.058 0.000 0.861 68 E CB 0.395 30.037 29.700 -0.097 0.000 1.462 68 E HN -0.064 nan 8.360 nan 0.000 0.458 69 R N 0.001 120.499 120.500 -0.004 0.000 2.502 69 R HA 0.206 4.547 4.340 0.002 0.000 0.292 69 R C 0.926 177.264 176.300 0.063 0.000 0.998 69 R CA 1.906 58.017 56.100 0.017 0.000 1.056 69 R CB -0.454 29.852 30.300 0.010 0.000 0.939 69 R HN 0.903 nan 8.270 nan 0.000 0.411 70 G N 2.370 111.214 108.800 0.074 0.000 2.189 70 G HA2 -0.270 3.691 3.960 0.002 0.000 0.267 70 G HA3 -0.270 3.691 3.960 0.002 0.000 0.267 70 G C -0.239 174.774 174.900 0.189 0.000 0.975 70 G CA 0.295 45.477 45.100 0.137 0.000 0.644 70 G HN 0.528 nan 8.290 nan 0.000 0.537 71 V N 0.811 120.794 119.914 0.114 0.000 2.540 71 V HA 0.772 4.893 4.120 0.002 0.000 0.302 71 V C 0.483 176.668 176.094 0.152 0.000 1.035 71 V CA -0.225 62.118 62.300 0.072 0.000 0.873 71 V CB 1.794 33.550 31.823 -0.110 0.000 0.992 71 V HN 1.150 nan 8.190 nan 0.000 0.428 72 V N 1.955 122.026 119.914 0.261 0.000 3.141 72 V HA 0.986 5.107 4.120 0.002 0.000 0.312 72 V C -0.273 176.045 176.094 0.374 0.000 1.157 72 V CA -0.630 61.855 62.300 0.309 0.000 1.041 72 V CB 2.327 34.320 31.823 0.283 0.000 1.071 72 V HN 0.929 nan 8.190 nan 0.000 0.441 73 S N 1.450 117.319 115.700 0.281 0.000 2.532 73 S HA 0.835 5.306 4.470 0.002 0.000 0.301 73 S C -0.752 173.932 174.600 0.140 0.000 1.083 73 S CA -0.736 57.554 58.200 0.150 0.000 1.025 73 S CB 1.446 64.675 63.200 0.049 0.000 1.056 73 S HN 0.849 nan 8.310 nan 0.000 0.494 74 I N 1.810 122.429 120.570 0.082 0.000 2.411 74 I HA 0.433 4.604 4.170 0.002 0.000 0.284 74 I C -0.266 175.809 176.117 -0.070 0.000 1.012 74 I CA -0.480 60.789 61.300 -0.052 0.000 1.119 74 I CB 1.731 39.588 38.000 -0.238 0.000 1.261 74 I HN 0.649 nan 8.210 nan 0.000 0.448 75 K N 4.976 125.296 120.400 -0.132 0.000 2.235 75 K HA 0.544 4.865 4.320 0.002 0.000 0.266 75 K C 0.115 176.581 176.600 -0.225 0.000 0.980 75 K CA -0.529 55.570 56.287 -0.313 0.000 0.849 75 K CB 1.654 33.842 32.500 -0.519 0.000 1.098 75 K HN 0.767 nan 8.250 nan 0.000 0.445 76 G N 3.044 111.720 108.800 -0.207 0.000 2.367 76 G HA2 0.115 4.076 3.960 0.002 0.000 0.280 76 G HA3 0.115 4.076 3.960 0.002 0.000 0.280 76 G C 0.964 175.791 174.900 -0.121 0.000 1.175 76 G CA -0.593 44.434 45.100 -0.122 0.000 1.001 76 G HN 0.514 nan 8.290 nan 0.000 0.437 77 V N 3.245 123.103 119.914 -0.093 0.000 2.233 77 V HA -0.240 3.881 4.120 0.002 0.000 0.247 77 V C 2.983 179.050 176.094 -0.045 0.000 1.050 77 V CA 2.586 64.838 62.300 -0.080 0.000 1.010 77 V CB -0.782 31.002 31.823 -0.065 0.000 0.637 77 V HN 0.673 nan 8.190 nan 0.000 0.444 78 S N 0.349 116.043 115.700 -0.009 0.000 2.353 78 S HA -0.196 4.275 4.470 0.002 0.000 0.222 78 S C 2.165 176.817 174.600 0.088 0.000 1.035 78 S CA 1.551 59.777 58.200 0.042 0.000 1.025 78 S CB -0.644 62.581 63.200 0.042 0.000 0.902 78 S HN 0.667 nan 8.310 nan 0.000 0.440 79 A N 1.295 124.179 122.820 0.106 0.000 2.067 79 A HA -0.025 4.296 4.320 0.002 0.000 0.219 79 A C 1.123 178.696 177.584 -0.017 0.000 1.158 79 A CA 1.299 53.359 52.037 0.039 0.000 0.661 79 A CB -0.759 18.241 19.000 0.000 0.000 0.801 79 A HN 0.578 nan 8.150 nan 0.000 0.452 80 N N -1.576 117.088 118.700 -0.061 0.000 2.735 80 N HA -0.174 4.567 4.740 0.002 0.000 0.248 80 N C -0.331 175.096 175.510 -0.137 0.000 1.083 80 N CA 1.150 54.137 53.050 -0.106 0.000 0.703 80 N CB -1.126 37.338 38.487 -0.039 0.000 1.005 80 N HN 0.700 nan 8.380 nan 0.000 0.550 81 R N -0.177 120.212 120.500 -0.184 0.000 2.807 81 R HA 0.429 4.770 4.340 0.002 0.000 0.276 81 R C -1.021 175.118 176.300 -0.267 0.000 0.979 81 R CA -0.694 55.329 56.100 -0.129 0.000 0.928 81 R CB 0.995 31.276 30.300 -0.032 0.000 1.191 81 R HN 0.090 nan 8.270 nan 0.000 0.471 82 Y N 1.387 121.663 120.300 -0.041 0.000 2.320 82 Y HA 0.234 4.785 4.550 0.001 0.000 0.334 82 Y C 0.260 176.130 175.900 -0.051 0.000 1.055 82 Y CA -0.788 57.275 58.100 -0.062 0.000 1.143 82 Y CB 0.986 39.385 38.460 -0.101 0.000 1.193 82 Y HN 0.349 nan 8.280 nan 0.000 0.477 83 L N 3.438 124.700 121.223 0.065 0.000 2.514 83 L HA 0.457 4.798 4.340 0.002 0.000 0.280 83 L C -0.159 176.818 176.870 0.178 0.000 1.223 83 L CA 0.382 55.250 54.840 0.046 0.000 0.864 83 L CB -0.181 41.830 42.059 -0.080 0.000 1.118 83 L HN 0.749 nan 8.230 nan 0.000 0.494 84 A N 6.276 129.198 122.820 0.171 0.000 2.574 84 A HA 0.646 4.967 4.320 0.002 0.000 0.297 84 A C -1.169 176.546 177.584 0.218 0.000 1.062 84 A CA -0.633 51.527 52.037 0.205 0.000 0.686 84 A CB 1.237 20.280 19.000 0.071 0.000 1.285 84 A HN 0.788 nan 8.150 nan 0.000 0.403 85 M N 1.973 121.738 119.600 0.274 0.000 2.181 85 M HA 0.622 5.103 4.480 0.002 0.000 0.323 85 M C 0.089 176.563 176.300 0.290 0.000 1.004 85 M CA -0.420 55.046 55.300 0.278 0.000 0.941 85 M CB 1.092 33.964 32.600 0.453 0.000 1.579 85 M HN 0.985 nan 8.290 nan 0.000 0.427 86 K N 2.267 122.759 120.400 0.154 0.000 2.102 86 K HA 0.530 4.851 4.320 0.002 0.000 0.244 86 K C 0.901 177.455 176.600 -0.076 0.000 1.021 86 K CA 0.514 56.870 56.287 0.114 0.000 0.913 86 K CB -0.482 32.042 32.500 0.041 0.000 1.062 86 K HN 0.895 nan 8.250 nan 0.000 0.485 87 E N 0.775 120.884 120.200 -0.152 0.000 2.219 87 E HA -0.220 4.131 4.350 0.002 0.000 0.198 87 E C 1.259 177.781 176.600 -0.131 0.000 0.998 87 E CA 1.964 58.114 56.400 -0.417 0.000 0.818 87 E CB -0.704 28.951 29.700 -0.075 0.000 0.741 87 E HN 0.807 nan 8.360 nan 0.000 0.477 88 D N -2.441 117.937 120.400 -0.038 0.000 2.328 88 D HA 0.297 4.938 4.640 0.002 0.000 0.221 88 D C 1.363 177.555 176.300 -0.181 0.000 1.072 88 D CA 0.667 54.645 54.000 -0.038 0.000 0.850 88 D CB -0.035 40.745 40.800 -0.033 0.000 0.922 88 D HN 0.816 nan 8.370 nan 0.000 0.516 89 G N -0.799 107.934 108.800 -0.112 0.000 2.159 89 G HA2 -0.259 3.702 3.960 0.002 0.000 0.256 89 G HA3 -0.259 3.702 3.960 0.002 0.000 0.256 89 G C 0.659 175.495 174.900 -0.108 0.000 0.977 89 G CA 0.266 45.236 45.100 -0.218 0.000 0.652 89 G HN 0.815 nan 8.290 nan 0.000 0.531 90 R N -0.091 120.355 120.500 -0.090 0.000 2.490 90 R HA 0.812 5.153 4.340 0.002 0.000 0.280 90 R C 0.340 176.447 176.300 -0.322 0.000 1.077 90 R CA 0.257 56.243 56.100 -0.190 0.000 1.065 90 R CB 0.392 30.650 30.300 -0.070 0.000 1.003 90 R HN 0.661 nan 8.270 nan 0.000 0.470 91 L N 2.281 123.024 121.223 -0.801 0.000 2.334 91 L HA 0.849 5.190 4.340 0.002 0.000 0.275 91 L C -0.520 176.119 176.870 -0.384 0.000 1.036 91 L CA -0.916 53.608 54.840 -0.527 0.000 0.807 91 L CB 1.441 43.163 42.059 -0.563 0.000 1.231 91 L HN 0.890 nan 8.230 nan 0.000 0.438 92 L N 1.124 122.257 121.223 -0.149 0.000 3.119 92 L HA 0.911 5.252 4.340 0.002 0.000 0.283 92 L C -1.493 175.369 176.870 -0.013 0.000 1.028 92 L CA -0.749 54.056 54.840 -0.059 0.000 0.975 92 L CB 1.608 43.648 42.059 -0.030 0.000 1.543 92 L HN 0.498 nan 8.230 nan 0.000 0.390 93 A N 0.448 123.272 122.820 0.006 0.000 2.359 93 A HA 0.898 5.219 4.320 0.002 0.000 0.303 93 A C -0.437 177.170 177.584 0.038 0.000 1.066 93 A CA 0.124 52.173 52.037 0.021 0.000 0.730 93 A CB 1.205 20.201 19.000 -0.006 0.000 1.211 93 A HN 1.292 nan 8.150 nan 0.000 0.439 94 S N 1.415 117.155 115.700 0.067 0.000 2.651 94 S HA 0.679 5.150 4.470 0.002 0.000 0.291 94 S C 1.074 175.748 174.600 0.123 0.000 1.141 94 S CA 0.033 58.276 58.200 0.072 0.000 1.027 94 S CB 1.606 64.837 63.200 0.052 0.000 1.043 94 S HN 1.245 nan 8.310 nan 0.000 0.530 95 K N 0.892 121.349 120.400 0.096 0.000 2.211 95 K HA 0.156 4.477 4.320 0.002 0.000 0.203 95 K C 1.149 177.852 176.600 0.172 0.000 1.050 95 K CA 1.344 57.703 56.287 0.120 0.000 0.945 95 K CB -1.006 31.535 32.500 0.069 0.000 0.732 95 K HN 1.037 nan 8.250 nan 0.000 0.451 96 S N -0.391 115.366 115.700 0.095 0.000 2.501 96 S HA 0.594 5.065 4.470 0.002 0.000 0.301 96 S C -0.149 174.396 174.600 -0.092 0.000 1.096 96 S CA -0.744 57.464 58.200 0.015 0.000 1.063 96 S CB 1.773 64.971 63.200 -0.003 0.000 1.042 96 S HN 0.135 nan 8.310 nan 0.000 0.494 97 V N 3.404 123.144 119.914 -0.290 0.000 2.508 97 V HA 0.502 4.623 4.120 0.002 0.000 0.281 97 V C 0.979 176.950 176.094 -0.205 0.000 1.041 97 V CA 0.100 62.141 62.300 -0.432 0.000 1.016 97 V CB 0.211 31.660 31.823 -0.622 0.000 0.984 97 V HN 1.165 nan 8.190 nan 0.000 0.478 98 T N -0.069 114.372 114.554 -0.188 0.000 2.831 98 T HA 0.366 4.717 4.350 0.002 0.000 0.287 98 T C 0.571 175.243 174.700 -0.048 0.000 1.070 98 T CA -0.168 61.884 62.100 -0.080 0.000 1.010 98 T CB 1.672 70.503 68.868 -0.061 0.000 1.264 98 T HN 0.591 nan 8.240 nan 0.000 0.532 99 D N -0.519 119.885 120.400 0.007 0.000 2.378 99 D HA -0.065 4.576 4.640 0.002 0.000 0.222 99 D C 1.013 177.255 176.300 -0.095 0.000 0.980 99 D CA 0.656 54.680 54.000 0.041 0.000 0.907 99 D CB -0.308 40.461 40.800 -0.051 0.000 0.899 99 D HN 0.812 nan 8.370 nan 0.000 0.527 100 E N -0.775 119.336 120.200 -0.149 0.000 2.479 100 E HA 0.105 4.456 4.350 0.002 0.000 0.193 100 E C 0.474 176.888 176.600 -0.309 0.000 1.049 100 E CA -0.121 56.165 56.400 -0.190 0.000 0.870 100 E CB 0.207 29.899 29.700 -0.013 0.000 0.944 100 E HN 0.307 nan 8.360 nan 0.000 0.492 101 C N 0.741 119.771 119.300 -0.450 0.000 2.780 101 C HA 0.286 4.747 4.460 0.002 0.000 0.287 101 C C 0.004 174.468 174.990 -0.878 0.000 1.288 101 C CA -0.506 58.182 59.018 -0.551 0.000 1.713 101 C CB -1.323 26.065 27.740 -0.587 0.000 1.955 101 C HN 0.133 nan 8.230 nan 0.000 0.613 102 F N 0.404 120.001 119.950 -0.588 0.000 2.469 102 F HA 0.664 5.192 4.527 0.002 0.000 0.332 102 F C -0.230 175.036 175.800 -0.890 0.000 1.103 102 F CA -1.056 56.636 58.000 -0.513 0.000 0.979 102 F CB 0.782 39.549 39.000 -0.388 0.000 1.137 102 F HN -0.033 nan 8.300 nan 0.000 0.463 103 F N 1.881 121.856 119.950 0.041 0.000 2.578 103 F HA 0.485 5.013 4.527 0.001 0.000 0.311 103 F C -0.771 175.035 175.800 0.010 0.000 1.094 103 F CA -1.189 56.819 58.000 0.015 0.000 0.923 103 F CB 1.390 40.501 39.000 0.184 0.000 1.230 103 F HN 0.179 nan 8.300 nan 0.000 0.450 104 F N 1.561 121.664 119.950 0.255 0.000 2.472 104 F HA 0.185 4.713 4.527 0.002 0.000 0.364 104 F C 0.593 176.467 175.800 0.124 0.000 1.090 104 F CA -0.170 57.915 58.000 0.141 0.000 1.188 104 F CB 0.563 39.597 39.000 0.056 0.000 1.105 104 F HN 0.445 nan 8.300 nan 0.000 0.536 105 E N 5.049 125.396 120.200 0.244 0.000 2.174 105 E HA 0.344 4.695 4.350 0.002 0.000 0.282 105 E C -0.753 175.843 176.600 -0.006 0.000 0.992 105 E CA -0.791 55.595 56.400 -0.023 0.000 0.803 105 E CB 0.931 30.670 29.700 0.066 0.000 1.090 105 E HN 0.626 nan 8.360 nan 0.000 0.396 106 R N 4.352 124.803 120.500 -0.081 0.000 2.621 106 R HA 0.325 4.666 4.340 0.002 0.000 0.292 106 R C -1.539 174.757 176.300 -0.007 0.000 0.969 106 R CA -0.892 55.208 56.100 0.000 0.000 0.887 106 R CB 1.041 31.374 30.300 0.055 0.000 1.180 106 R HN 0.439 nan 8.270 nan 0.000 0.450 107 L N 4.584 125.819 121.223 0.021 0.000 2.270 107 L HA 0.319 4.661 4.340 0.002 0.000 0.286 107 L C -0.374 176.528 176.870 0.053 0.000 1.059 107 L CA -0.002 54.862 54.840 0.040 0.000 0.839 107 L CB 0.794 42.873 42.059 0.033 0.000 1.221 107 L HN 0.616 nan 8.230 nan 0.000 0.431 108 E N 1.965 122.212 120.200 0.078 0.000 2.391 108 E HA 0.072 4.424 4.350 0.002 0.000 0.255 108 E C 1.141 177.784 176.600 0.072 0.000 1.187 108 E CA 0.591 57.038 56.400 0.079 0.000 0.941 108 E CB 0.592 30.351 29.700 0.098 0.000 1.010 108 E HN 0.707 nan 8.360 nan 0.000 0.458 109 S N 0.869 116.606 115.700 0.061 0.000 2.423 109 S HA -0.178 4.293 4.470 0.002 0.000 0.231 109 S C 1.099 175.737 174.600 0.064 0.000 1.014 109 S CA 1.162 59.392 58.200 0.050 0.000 0.965 109 S CB -0.282 62.942 63.200 0.039 0.000 0.785 109 S HN 0.549 nan 8.310 nan 0.000 0.495 110 N N 1.829 120.590 118.700 0.102 0.000 2.461 110 N HA -0.029 4.712 4.740 0.002 0.000 0.188 110 N C -0.067 175.528 175.510 0.141 0.000 1.134 110 N CA 0.484 53.622 53.050 0.146 0.000 0.878 110 N CB -1.012 37.600 38.487 0.209 0.000 0.972 110 N HN 0.366 nan 8.380 nan 0.000 0.456 111 N N -1.031 117.721 118.700 0.086 0.000 2.818 111 N HA -0.194 4.547 4.740 0.002 0.000 0.250 111 N C -1.350 174.121 175.510 -0.066 0.000 1.108 111 N CA 0.616 53.663 53.050 -0.004 0.000 0.745 111 N CB -1.671 36.771 38.487 -0.075 0.000 1.104 111 N HN 0.462 nan 8.380 nan 0.000 0.557 112 Y N 0.240 120.577 120.300 0.062 0.000 2.534 112 Y HA 0.502 5.054 4.550 0.002 0.000 0.329 112 Y C 1.033 176.991 175.900 0.096 0.000 1.154 112 Y CA -0.726 57.433 58.100 0.097 0.000 1.192 112 Y CB 0.968 39.481 38.460 0.089 0.000 1.275 112 Y HN -0.113 nan 8.280 nan 0.000 0.491 113 N N -0.128 118.767 118.700 0.325 0.000 2.472 113 N HA 0.512 5.253 4.740 0.002 0.000 0.289 113 N C -0.958 174.652 175.510 0.166 0.000 1.156 113 N CA -0.534 52.609 53.050 0.154 0.000 0.940 113 N CB 1.593 40.157 38.487 0.129 0.000 1.200 113 N HN 0.634 nan 8.380 nan 0.000 0.511 114 T N -1.992 112.520 114.554 -0.071 0.000 2.909 114 T HA 0.599 4.950 4.350 0.002 0.000 0.299 114 T C -1.405 173.138 174.700 -0.261 0.000 1.073 114 T CA -0.625 61.529 62.100 0.090 0.000 0.999 114 T CB 0.754 69.769 68.868 0.244 0.000 1.098 114 T HN 0.287 nan 8.240 nan 0.000 0.477 115 Y N 0.562 121.064 120.300 0.336 0.000 2.363 115 Y HA 0.573 5.125 4.550 0.003 0.000 0.325 115 Y C 0.426 176.532 175.900 0.343 0.000 0.984 115 Y CA -0.956 57.279 58.100 0.226 0.000 1.248 115 Y CB 1.645 40.032 38.460 -0.122 0.000 1.116 115 Y HN 0.653 nan 8.280 nan 0.000 0.470 116 R N 1.785 122.535 120.500 0.416 0.000 2.393 116 R HA 0.489 4.830 4.340 0.002 0.000 0.310 116 R C -0.023 176.526 176.300 0.415 0.000 0.968 116 R CA -0.523 55.709 56.100 0.221 0.000 0.867 116 R CB 1.179 31.405 30.300 -0.123 0.000 1.124 116 R HN 0.637 nan 8.270 nan 0.000 0.450 117 S N 2.451 118.365 115.700 0.357 0.000 2.546 117 S HA -0.019 4.452 4.470 0.002 0.000 0.290 117 S C 1.172 175.712 174.600 -0.100 0.000 1.290 117 S CA -0.012 58.209 58.200 0.035 0.000 1.069 117 S CB 0.744 64.017 63.200 0.122 0.000 0.846 117 S HN 0.785 nan 8.310 nan 0.000 0.495 118 R N 3.432 123.690 120.500 -0.403 0.000 2.193 118 R HA 0.054 4.395 4.340 0.002 0.000 0.213 118 R C 2.121 178.247 176.300 -0.291 0.000 1.055 118 R CA 1.202 57.021 56.100 -0.468 0.000 0.995 118 R CB -0.091 29.762 30.300 -0.745 0.000 0.893 118 R HN 0.744 nan 8.270 nan 0.000 0.459 119 K N -0.661 119.476 120.400 -0.437 0.000 2.099 119 K HA -0.044 4.277 4.320 0.002 0.000 0.203 119 K C -0.303 175.873 176.600 -0.708 0.000 1.047 119 K CA 0.724 56.639 56.287 -0.619 0.000 0.963 119 K CB 0.283 32.243 32.500 -0.901 0.000 0.759 119 K HN 0.059 nan 8.250 nan 0.000 0.451 120 Y N 1.421 121.596 120.300 -0.210 0.000 2.931 120 Y HA 0.120 4.671 4.550 0.002 0.000 0.330 120 Y C 0.798 176.507 175.900 -0.319 0.000 1.115 120 Y CA -0.677 57.181 58.100 -0.403 0.000 1.283 120 Y CB 0.508 38.643 38.460 -0.543 0.000 1.215 120 Y HN 0.097 nan 8.280 nan 0.000 0.534 121 T N -3.673 110.790 114.554 -0.153 0.000 3.118 121 T HA -0.126 4.225 4.350 0.002 0.000 0.269 121 T C 1.188 175.829 174.700 -0.098 0.000 1.166 121 T CA 1.554 63.619 62.100 -0.059 0.000 1.073 121 T CB -0.121 68.733 68.868 -0.024 0.000 0.884 121 T HN 0.402 nan 8.240 nan 0.000 0.550 122 S N -0.803 114.799 115.700 -0.164 0.000 2.578 122 S HA 0.280 4.751 4.470 0.002 0.000 0.228 122 S C -0.459 174.297 174.600 0.260 0.000 1.022 122 S CA -0.824 57.371 58.200 -0.008 0.000 0.967 122 S CB 0.190 63.412 63.200 0.037 0.000 0.914 122 S HN 0.558 nan 8.310 nan 0.000 0.515 123 W N 1.572 122.905 121.300 0.054 0.000 2.469 123 W HA 0.589 5.249 4.660 0.001 0.000 0.320 123 W C -0.666 175.915 176.519 0.103 0.000 1.086 123 W CA -1.911 55.518 57.345 0.140 0.000 1.211 123 W CB -0.269 29.298 29.460 0.179 0.000 1.298 123 W HN 0.034 nan 8.180 nan 0.000 0.525 124 Y N 0.262 120.820 120.300 0.429 0.000 2.487 124 Y HA 0.439 4.990 4.550 0.001 0.000 0.337 124 Y C 0.487 176.569 175.900 0.304 0.000 1.076 124 Y CA -1.272 57.041 58.100 0.357 0.000 1.115 124 Y CB 0.819 39.452 38.460 0.288 0.000 1.235 124 Y HN -0.053 nan 8.280 nan 0.000 0.468 125 V N 2.485 122.654 119.914 0.425 0.000 2.572 125 V HA 0.569 4.690 4.120 0.002 0.000 0.291 125 V C 0.140 176.487 176.094 0.420 0.000 1.039 125 V CA 0.045 62.472 62.300 0.211 0.000 1.055 125 V CB 0.150 31.867 31.823 -0.178 0.000 0.969 125 V HN 0.857 nan 8.190 nan 0.000 0.482 126 A N 5.511 128.554 122.820 0.373 0.000 2.612 126 A HA 0.852 5.173 4.320 0.002 0.000 0.293 126 A C -1.462 176.278 177.584 0.261 0.000 1.075 126 A CA -0.616 51.644 52.037 0.372 0.000 0.680 126 A CB 1.407 20.537 19.000 0.216 0.000 1.279 126 A HN 0.659 nan 8.150 nan 0.000 0.411 127 L N 0.877 122.174 121.223 0.123 0.000 2.381 127 L HA 0.744 5.085 4.340 0.002 0.000 0.268 127 L C 0.608 177.435 176.870 -0.072 0.000 0.997 127 L CA -0.870 53.981 54.840 0.019 0.000 0.818 127 L CB 1.824 43.874 42.059 -0.015 0.000 1.310 127 L HN 1.009 nan 8.230 nan 0.000 0.416 128 K N 0.448 120.775 120.400 -0.120 0.000 2.090 128 K HA 0.619 4.940 4.320 0.002 0.000 0.250 128 K C 1.037 177.560 176.600 -0.128 0.000 1.004 128 K CA 0.335 56.551 56.287 -0.118 0.000 0.919 128 K CB 0.283 32.704 32.500 -0.132 0.000 1.045 128 K HN 0.743 nan 8.250 nan 0.000 0.471 129 R N 0.399 120.872 120.500 -0.046 0.000 2.200 129 R HA -0.122 4.219 4.340 0.002 0.000 0.234 129 R C 2.436 178.784 176.300 0.080 0.000 1.127 129 R CA 2.629 58.770 56.100 0.068 0.000 0.989 129 R CB -1.540 28.780 30.300 0.034 0.000 0.869 129 R HN 1.063 nan 8.270 nan 0.000 0.459 130 T N -4.686 109.812 114.554 -0.093 0.000 3.023 130 T HA 0.309 4.660 4.350 0.002 0.000 0.266 130 T C 1.834 176.311 174.700 -0.372 0.000 1.093 130 T CA 1.252 63.276 62.100 -0.128 0.000 1.129 130 T CB 0.276 69.065 68.868 -0.131 0.000 0.899 130 T HN 1.419 nan 8.240 nan 0.000 0.491 131 G N 0.246 108.565 108.800 -0.803 0.000 2.184 131 G HA2 -0.145 3.816 3.960 0.002 0.000 0.206 131 G HA3 -0.145 3.816 3.960 0.002 0.000 0.206 131 G C -0.136 174.414 174.900 -0.583 0.000 0.995 131 G CA -0.325 44.008 45.100 -1.278 0.000 0.651 131 G HN 0.587 nan 8.290 nan 0.000 0.511 132 Q N 0.108 119.671 119.800 -0.395 0.000 2.226 132 Q HA 0.561 4.902 4.340 0.002 0.000 0.256 132 Q C 0.467 176.317 176.000 -0.249 0.000 0.962 132 Q CA -0.891 54.728 55.803 -0.306 0.000 0.887 132 Q CB 0.891 29.420 28.738 -0.348 0.000 1.282 132 Q HN 0.659 nan 8.270 nan 0.000 0.449 133 Y N -0.816 119.433 120.300 -0.085 0.000 2.511 133 Y HA 0.262 4.813 4.550 0.002 0.000 0.347 133 Y C 0.048 175.921 175.900 -0.046 0.000 1.257 133 Y CA -0.490 57.585 58.100 -0.043 0.000 1.469 133 Y CB 0.391 38.845 38.460 -0.010 0.000 1.353 133 Y HN 0.432 nan 8.280 nan 0.000 0.617 134 K N 3.319 123.863 120.400 0.240 0.000 2.206 134 K HA 0.420 4.741 4.320 0.002 0.000 0.264 134 K C -0.970 175.755 176.600 0.208 0.000 0.967 134 K CA -0.732 55.630 56.287 0.125 0.000 0.844 134 K CB 0.769 33.301 32.500 0.054 0.000 1.099 134 K HN 0.909 nan 8.250 nan 0.000 0.441 135 L N 3.729 125.024 121.223 0.119 0.000 2.615 135 L HA -0.091 4.250 4.340 0.002 0.000 0.284 135 L C 1.738 178.540 176.870 -0.112 0.000 1.237 135 L CA 0.360 55.210 54.840 0.016 0.000 0.905 135 L CB 0.456 42.459 42.059 -0.094 0.000 1.149 135 L HN 1.071 nan 8.230 nan 0.000 0.499 136 G N 1.286 109.976 108.800 -0.184 0.000 2.442 136 G HA2 -0.287 3.674 3.960 0.002 0.000 0.219 136 G HA3 -0.287 3.674 3.960 0.002 0.000 0.219 136 G C 1.556 176.004 174.900 -0.753 0.000 1.141 136 G CA 0.880 45.868 45.100 -0.187 0.000 0.763 136 G HN 0.766 nan 8.290 nan 0.000 0.554 137 S N -0.123 114.783 115.700 -1.324 0.000 2.469 137 S HA 0.036 4.507 4.470 0.002 0.000 0.238 137 S C 1.758 176.085 174.600 -0.455 0.000 0.998 137 S CA 1.141 58.540 58.200 -1.337 0.000 0.957 137 S CB -0.023 62.581 63.200 -0.994 0.000 0.764 137 S HN 0.420 nan 8.310 nan 0.000 0.514 138 K N 1.809 122.042 120.400 -0.279 0.000 2.373 138 K HA 0.121 4.442 4.320 0.002 0.000 0.202 138 K C 0.461 177.050 176.600 -0.018 0.000 1.025 138 K CA 0.267 56.492 56.287 -0.104 0.000 1.115 138 K CB 0.651 33.099 32.500 -0.085 0.000 0.858 138 K HN 0.631 nan 8.250 nan 0.000 0.525 139 T N -1.824 112.750 114.554 0.033 0.000 2.902 139 T HA 0.653 5.004 4.350 0.002 0.000 0.280 139 T C 0.433 175.251 174.700 0.198 0.000 0.992 139 T CA -0.702 61.478 62.100 0.133 0.000 1.015 139 T CB 2.021 71.052 68.868 0.272 0.000 1.044 139 T HN 0.111 nan 8.240 nan 0.000 0.520 140 G N 0.370 109.232 108.800 0.104 0.000 2.646 140 G HA2 0.564 4.525 3.960 0.002 0.000 0.291 140 G HA3 0.564 4.525 3.960 0.002 0.000 0.291 140 G C -2.416 172.403 174.900 -0.134 0.000 1.445 140 G CA -1.260 43.902 45.100 0.105 0.000 0.814 140 G HN 0.437 nan 8.290 nan 0.000 0.495 141 P HA -0.051 nan 4.420 nan 0.000 0.218 141 P C 1.401 178.620 177.300 -0.135 0.000 1.146 141 P CA 1.652 64.671 63.100 -0.135 0.000 0.813 141 P CB 0.262 32.005 31.700 0.072 0.000 0.778 142 G N -1.068 107.681 108.800 -0.086 0.000 3.233 142 G HA2 0.042 4.003 3.960 0.002 0.000 0.234 142 G HA3 0.042 4.003 3.960 0.002 0.000 0.234 142 G C 0.507 175.348 174.900 -0.097 0.000 1.137 142 G CA -0.158 44.897 45.100 -0.075 0.000 0.763 142 G HN 0.301 nan 8.290 nan 0.000 0.549 143 Q N -0.078 119.643 119.800 -0.130 0.000 2.299 143 Q HA 0.277 4.618 4.340 0.002 0.000 0.246 143 Q C 1.066 176.969 176.000 -0.162 0.000 0.935 143 Q CA -0.316 55.411 55.803 -0.126 0.000 0.887 143 Q CB 1.780 30.452 28.738 -0.110 0.000 1.223 143 Q HN 0.174 nan 8.270 nan 0.000 0.439 144 K N 1.361 121.668 120.400 -0.156 0.000 2.228 144 K HA -0.053 4.268 4.320 0.002 0.000 0.202 144 K C 1.502 177.955 176.600 -0.245 0.000 1.051 144 K CA 1.003 57.166 56.287 -0.206 0.000 0.960 144 K CB 0.036 32.433 32.500 -0.172 0.000 0.743 144 K HN 0.711 nan 8.250 nan 0.000 0.458 145 A N 1.451 124.160 122.820 -0.185 0.000 2.121 145 A HA -0.053 4.268 4.320 0.002 0.000 0.218 145 A C 1.858 179.329 177.584 -0.189 0.000 1.154 145 A CA 1.059 52.988 52.037 -0.180 0.000 0.679 145 A CB -0.604 18.343 19.000 -0.089 0.000 0.795 145 A HN 0.566 nan 8.150 nan 0.000 0.458 146 I N -3.495 116.983 120.570 -0.154 0.000 3.883 146 I HA 0.327 4.498 4.170 0.002 0.000 0.326 146 I C -0.279 175.850 176.117 0.019 0.000 1.283 146 I CA -0.194 61.110 61.300 0.007 0.000 1.161 146 I CB 0.027 37.933 38.000 -0.157 0.000 1.012 146 I HN -0.041 nan 8.210 nan 0.000 0.421 147 L N 2.317 123.383 121.223 -0.261 0.000 2.278 147 L HA 0.446 4.787 4.340 0.002 0.000 0.287 147 L C -0.956 175.738 176.870 -0.293 0.000 1.072 147 L CA -0.168 54.548 54.840 -0.205 0.000 0.819 147 L CB 0.484 42.272 42.059 -0.453 0.000 1.176 147 L HN 0.037 nan 8.230 nan 0.000 0.435 148 F N 3.600 123.697 119.950 0.245 0.000 2.579 148 F HA 0.596 5.124 4.527 0.001 0.000 0.324 148 F C -0.313 175.772 175.800 0.475 0.000 1.058 148 F CA -0.872 57.337 58.000 0.348 0.000 0.944 148 F CB 1.936 41.153 39.000 0.362 0.000 1.245 148 F HN 0.156 nan 8.300 nan 0.000 0.477 149 L N 5.214 126.837 121.223 0.666 0.000 2.372 149 L HA 0.601 4.942 4.340 0.002 0.000 0.274 149 L C -2.613 174.489 176.870 0.387 0.000 0.988 149 L CA -2.340 52.770 54.840 0.451 0.000 0.833 149 L CB 1.633 43.902 42.059 0.350 0.000 1.236 149 L HN 0.202 nan 8.230 nan 0.000 0.410 150 P HA 0.251 nan 4.420 nan 0.000 0.276 150 P C -1.163 176.243 177.300 0.177 0.000 1.230 150 P CA -0.117 63.127 63.100 0.239 0.000 0.776 150 P CB 0.973 32.796 31.700 0.204 0.000 0.888 151 M N 1.036 120.738 119.600 0.170 0.000 2.572 151 M HA 0.257 4.738 4.480 0.002 0.000 0.299 151 M C 0.485 176.825 176.300 0.065 0.000 1.205 151 M CA -0.921 54.450 55.300 0.117 0.000 0.876 151 M CB 2.467 35.166 32.600 0.165 0.000 1.728 151 M HN 0.249 nan 8.290 nan 0.000 0.458 152 S N 0.954 116.676 115.700 0.036 0.000 2.558 152 S HA 0.230 4.701 4.470 0.002 0.000 0.288 152 S C 0.786 175.373 174.600 -0.023 0.000 1.318 152 S CA 0.262 58.469 58.200 0.011 0.000 1.056 152 S CB 0.742 63.946 63.200 0.006 0.000 0.853 152 S HN 0.758 nan 8.310 nan 0.000 0.505 153 A N 4.180 126.980 122.820 -0.034 0.000 2.337 153 A HA 0.254 4.575 4.320 0.002 0.000 0.227 153 A C 0.740 178.282 177.584 -0.069 0.000 1.259 153 A CA -0.258 51.738 52.037 -0.069 0.000 0.870 153 A CB -0.350 18.614 19.000 -0.060 0.000 0.927 153 A HN 0.863 nan 8.150 nan 0.000 0.497 154 K N 0.000 120.370 120.400 -0.051 0.000 2.780 154 K HA 0.000 4.321 4.320 0.002 0.000 0.191 154 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 154 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543