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 3ab9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVPAELKYSK EHEWLRKEAD GTYTVGITEH AQELLGDMVF VDLPEVGATV DATA SEQUENCE SAGDDCAVAE SVXAASDIYA PVSGEIVAVN DALSDSPELV NSEPYAGGWI DATA SEQUENCE FKIKASDESE LESLLDATAY EALLEDE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.613 175.510 0.172 0.000 1.280 2 N CA 0.000 53.138 53.050 0.146 0.000 0.885 2 N CB 0.000 38.621 38.487 0.223 0.000 1.341 3 V N 4.116 124.059 119.914 0.049 0.000 2.320 3 V HA 0.438 4.562 4.120 0.006 0.000 0.268 3 V C -2.008 174.052 176.094 -0.057 0.000 1.021 3 V CA -1.324 60.982 62.300 0.010 0.000 0.813 3 V CB 1.055 32.876 31.823 -0.003 0.000 1.054 3 V HN 0.421 nan 8.190 nan 0.000 0.444 4 P HA -0.006 nan 4.420 nan 0.000 0.259 4 P C 0.962 178.241 177.300 -0.035 0.000 1.163 4 P CA 0.455 63.422 63.100 -0.223 0.000 0.760 4 P CB 0.860 32.254 31.700 -0.511 0.000 0.762 5 A N 4.550 127.349 122.820 -0.035 0.000 2.067 5 A HA -0.151 4.173 4.320 0.006 0.000 0.219 5 A C 1.744 179.348 177.584 0.032 0.000 1.158 5 A CA 1.245 53.293 52.037 0.017 0.000 0.661 5 A CB -0.531 18.466 19.000 -0.004 0.000 0.801 5 A HN 0.639 nan 8.150 nan 0.000 0.452 6 E N 0.048 120.238 120.200 -0.016 0.000 2.447 6 E HA 0.097 4.451 4.350 0.006 0.000 0.195 6 E C 0.471 177.050 176.600 -0.035 0.000 1.028 6 E CA -0.140 56.247 56.400 -0.023 0.000 0.876 6 E CB -0.415 29.254 29.700 -0.051 0.000 0.885 6 E HN 0.547 nan 8.360 nan 0.000 0.500 7 L N 1.456 122.630 121.223 -0.083 0.000 2.466 7 L HA 0.230 4.574 4.340 0.006 0.000 0.257 7 L C 0.781 177.502 176.870 -0.250 0.000 1.189 7 L CA -0.394 54.309 54.840 -0.229 0.000 0.813 7 L CB 0.450 42.204 42.059 -0.510 0.000 1.118 7 L HN -0.164 nan 8.230 nan 0.000 0.471 8 K N 0.993 121.226 120.400 -0.279 0.000 2.123 8 K HA 0.526 4.850 4.320 0.006 0.000 0.248 8 K C -1.294 175.032 176.600 -0.457 0.000 0.969 8 K CA -0.551 55.619 56.287 -0.196 0.000 0.882 8 K CB 1.842 34.309 32.500 -0.056 0.000 1.080 8 K HN 0.279 nan 8.250 nan 0.000 0.441 9 Y N -0.893 119.411 120.300 0.007 0.000 2.545 9 Y HA 0.216 4.763 4.550 -0.005 0.000 0.348 9 Y C 0.532 176.420 175.900 -0.020 0.000 1.002 9 Y CA -0.772 57.288 58.100 -0.068 0.000 1.039 9 Y CB 2.155 40.465 38.460 -0.250 0.000 1.271 9 Y HN 0.613 nan 8.280 nan 0.000 0.467 10 S N 0.454 116.228 115.700 0.124 0.000 2.690 10 S HA 0.423 4.897 4.470 0.006 0.000 0.291 10 S C 0.360 175.021 174.600 0.102 0.000 1.138 10 S CA -0.937 57.319 58.200 0.093 0.000 1.013 10 S CB 1.705 64.939 63.200 0.056 0.000 1.053 10 S HN 0.757 nan 8.310 nan 0.000 0.539 11 K N 0.104 120.526 120.400 0.036 0.000 2.442 11 K HA -0.008 4.316 4.320 0.006 0.000 0.198 11 K C 0.435 176.942 176.600 -0.156 0.000 1.042 11 K CA 1.021 57.282 56.287 -0.043 0.000 0.958 11 K CB -0.109 32.370 32.500 -0.035 0.000 0.766 11 K HN 0.598 nan 8.250 nan 0.000 0.474 12 E N -0.447 119.729 120.200 -0.041 0.000 2.444 12 E HA 0.043 4.397 4.350 0.006 0.000 0.191 12 E C -0.736 176.003 176.600 0.232 0.000 1.041 12 E CA 0.017 56.475 56.400 0.097 0.000 0.883 12 E CB 0.111 29.942 29.700 0.219 0.000 1.024 12 E HN 0.197 nan 8.360 nan 0.000 0.470 13 H N -1.336 117.920 119.070 0.309 0.000 2.941 13 H HA -0.134 4.425 4.556 0.004 0.000 0.279 13 H C -0.460 174.997 175.328 0.215 0.000 1.247 13 H CA 0.627 56.886 56.048 0.353 0.000 1.129 13 H CB -1.694 28.304 29.762 0.394 0.000 1.313 13 H HN 0.221 nan 8.280 nan 0.000 0.384 14 E N 0.786 121.099 120.200 0.187 0.000 2.283 14 E HA 0.374 4.728 4.350 0.006 0.000 0.267 14 E C 0.610 177.233 176.600 0.038 0.000 1.045 14 E CA -0.572 55.844 56.400 0.026 0.000 0.884 14 E CB 1.002 30.680 29.700 -0.037 0.000 1.106 14 E HN 0.379 nan 8.360 nan 0.000 0.408 15 W N 2.428 123.695 121.300 -0.055 0.000 2.736 15 W HA 0.753 5.420 4.660 0.012 0.000 0.355 15 W C -1.440 174.963 176.519 -0.194 0.000 1.102 15 W CA -1.185 56.015 57.345 -0.243 0.000 1.164 15 W CB 0.432 29.768 29.460 -0.206 0.000 1.422 15 W HN 0.380 nan 8.180 nan 0.000 0.572 16 L N 2.442 123.728 121.223 0.106 0.000 2.438 16 L HA 0.563 4.907 4.340 0.006 0.000 0.270 16 L C -0.853 176.171 176.870 0.256 0.000 0.972 16 L CA -0.830 54.056 54.840 0.076 0.000 0.831 16 L CB 1.958 43.985 42.059 -0.053 0.000 1.273 16 L HN 0.631 nan 8.230 nan 0.000 0.405 17 R N 3.488 124.196 120.500 0.346 0.000 2.513 17 R HA 0.509 4.852 4.340 0.006 0.000 0.301 17 R C -1.067 175.310 176.300 0.128 0.000 0.968 17 R CA -0.916 55.324 56.100 0.234 0.000 0.872 17 R CB 1.483 31.931 30.300 0.245 0.000 1.177 17 R HN 0.613 nan 8.270 nan 0.000 0.444 18 K N 2.777 123.176 120.400 -0.002 0.000 2.322 18 K HA 0.111 4.435 4.320 0.006 0.000 0.283 18 K C -0.636 175.807 176.600 -0.262 0.000 1.042 18 K CA 0.045 56.104 56.287 -0.380 0.000 0.958 18 K CB 0.906 33.198 32.500 -0.348 0.000 0.984 18 K HN 0.426 nan 8.250 nan 0.000 0.473 19 E N 2.386 122.396 120.200 -0.317 0.000 2.259 19 E HA 0.300 4.654 4.350 0.006 0.000 0.257 19 E C 0.427 176.914 176.600 -0.188 0.000 0.998 19 E CA -0.335 55.940 56.400 -0.208 0.000 0.866 19 E CB 1.349 30.930 29.700 -0.199 0.000 1.220 19 E HN 0.666 nan 8.360 nan 0.000 0.415 20 A N 0.836 123.573 122.820 -0.138 0.000 2.066 20 A HA -0.153 4.171 4.320 0.006 0.000 0.218 20 A C 1.142 178.664 177.584 -0.103 0.000 1.157 20 A CA 1.644 53.616 52.037 -0.109 0.000 0.670 20 A CB -0.425 18.524 19.000 -0.084 0.000 0.804 20 A HN 0.529 nan 8.150 nan 0.000 0.453 21 D N -2.218 118.116 120.400 -0.111 0.000 2.340 21 D HA 0.269 4.913 4.640 0.006 0.000 0.220 21 D C 1.184 177.421 176.300 -0.105 0.000 1.039 21 D CA 0.864 54.809 54.000 -0.092 0.000 0.866 21 D CB -0.513 40.240 40.800 -0.078 0.000 0.913 21 D HN 0.658 nan 8.370 nan 0.000 0.523 22 G N 0.006 108.712 108.800 -0.158 0.000 2.199 22 G HA2 -0.304 3.660 3.960 0.006 0.000 0.254 22 G HA3 -0.304 3.660 3.960 0.006 0.000 0.254 22 G C 0.631 175.373 174.900 -0.264 0.000 0.982 22 G CA 0.687 45.673 45.100 -0.191 0.000 0.632 22 G HN 0.803 nan 8.290 nan 0.000 0.529 23 T N -1.826 112.602 114.554 -0.211 0.000 2.732 23 T HA 0.616 4.970 4.350 0.006 0.000 0.287 23 T C -0.085 174.410 174.700 -0.343 0.000 0.993 23 T CA -0.219 61.792 62.100 -0.148 0.000 0.966 23 T CB 1.466 70.304 68.868 -0.049 0.000 1.047 23 T HN 0.415 nan 8.240 nan 0.000 0.527 24 Y N -0.663 119.612 120.300 -0.042 0.000 2.409 24 Y HA 0.472 5.023 4.550 0.002 0.000 0.343 24 Y C 0.646 176.482 175.900 -0.107 0.000 0.973 24 Y CA -0.877 57.187 58.100 -0.060 0.000 1.064 24 Y CB 2.242 40.671 38.460 -0.053 0.000 1.207 24 Y HN 0.714 nan 8.280 nan 0.000 0.452 25 T N 3.440 118.005 114.554 0.018 0.000 2.875 25 T HA 0.596 4.949 4.350 0.006 0.000 0.284 25 T C -0.659 173.862 174.700 -0.298 0.000 0.995 25 T CA -0.582 61.462 62.100 -0.094 0.000 1.060 25 T CB 0.900 69.758 68.868 -0.017 0.000 0.967 25 T HN 0.307 nan 8.240 nan 0.000 0.476 26 V N 1.986 121.505 119.914 -0.658 0.000 2.588 26 V HA 0.889 5.013 4.120 0.006 0.000 0.304 26 V C 0.492 175.811 176.094 -1.291 0.000 1.042 26 V CA -0.514 61.120 62.300 -1.110 0.000 0.877 26 V CB 1.772 32.798 31.823 -1.330 0.000 0.996 26 V HN 1.092 nan 8.190 nan 0.000 0.425 27 G N 3.143 110.776 108.800 -1.945 0.000 2.870 27 G HA2 0.781 4.745 3.960 0.006 0.000 0.299 27 G HA3 0.781 4.745 3.960 0.006 0.000 0.299 27 G C -1.152 173.231 174.900 -0.863 0.000 1.324 27 G CA -0.689 43.728 45.100 -1.139 0.000 0.808 27 G HN 0.934 nan 8.290 nan 0.000 0.535 28 I N -1.006 119.453 120.570 -0.185 0.000 2.607 28 I HA 0.732 4.906 4.170 0.006 0.000 0.305 28 I C 0.655 176.958 176.117 0.310 0.000 0.995 28 I CA -0.716 60.620 61.300 0.061 0.000 1.148 28 I CB 2.086 40.118 38.000 0.054 0.000 1.323 28 I HN 0.633 nan 8.210 nan 0.000 0.461 29 T N 0.183 114.959 114.554 0.371 0.000 2.766 29 T HA 0.142 4.496 4.350 0.006 0.000 0.295 29 T C 0.886 175.626 174.700 0.067 0.000 1.024 29 T CA 0.102 62.389 62.100 0.312 0.000 1.018 29 T CB 1.315 70.509 68.868 0.543 0.000 1.002 29 T HN 0.871 nan 8.240 nan 0.000 0.532 30 E N -0.109 120.087 120.200 -0.006 0.000 2.070 30 E HA -0.280 4.074 4.350 0.006 0.000 0.197 30 E C 1.903 178.589 176.600 0.145 0.000 1.004 30 E CA 1.949 58.387 56.400 0.062 0.000 0.805 30 E CB -0.532 29.294 29.700 0.211 0.000 0.744 30 E HN 0.913 nan 8.360 nan 0.000 0.451 31 H N -0.507 118.660 119.070 0.162 0.000 2.353 31 H HA -0.022 4.540 4.556 0.011 0.000 0.300 31 H C 1.758 177.091 175.328 0.008 0.000 1.090 31 H CA 2.139 58.243 56.048 0.093 0.000 1.327 31 H CB -0.438 29.409 29.762 0.142 0.000 1.383 31 H HN 0.246 nan 8.280 nan 0.000 0.508 32 A N 0.453 123.289 122.820 0.027 0.000 1.883 32 A HA -0.280 4.044 4.320 0.006 0.000 0.217 32 A C 2.361 179.887 177.584 -0.097 0.000 1.186 32 A CA 2.149 54.143 52.037 -0.072 0.000 0.624 32 A CB -0.742 18.327 19.000 0.115 0.000 0.822 32 A HN 0.734 nan 8.150 nan 0.000 0.444 33 Q N 0.014 119.789 119.800 -0.042 0.000 2.167 33 Q HA -0.100 4.244 4.340 0.006 0.000 0.202 33 Q C 1.525 177.484 176.000 -0.069 0.000 0.970 33 Q CA 1.964 57.738 55.803 -0.047 0.000 0.855 33 Q CB -0.605 28.115 28.738 -0.031 0.000 0.911 33 Q HN 0.732 nan 8.270 nan 0.000 0.438 34 E N 0.595 120.741 120.200 -0.090 0.000 2.077 34 E HA -0.111 4.243 4.350 0.006 0.000 0.193 34 E C 2.003 178.516 176.600 -0.145 0.000 0.989 34 E CA 1.277 57.618 56.400 -0.099 0.000 0.800 34 E CB -0.170 29.483 29.700 -0.079 0.000 0.746 34 E HN 0.397 nan 8.360 nan 0.000 0.452 35 L N 0.521 121.594 121.223 -0.251 0.000 2.046 35 L HA -0.212 4.132 4.340 0.006 0.000 0.208 35 L C 2.471 179.270 176.870 -0.118 0.000 1.077 35 L CA 0.946 55.652 54.840 -0.223 0.000 0.747 35 L CB -0.293 41.576 42.059 -0.316 0.000 0.896 35 L HN 0.174 nan 8.230 nan 0.000 0.432 36 L N -1.054 120.111 121.223 -0.097 0.000 2.109 36 L HA 0.028 4.372 4.340 0.006 0.000 0.207 36 L C 1.376 178.223 176.870 -0.039 0.000 1.086 36 L CA 0.780 55.588 54.840 -0.054 0.000 0.760 36 L CB -0.603 41.431 42.059 -0.042 0.000 0.910 36 L HN 0.496 nan 8.230 nan 0.000 0.437 37 G N -0.353 108.422 108.800 -0.042 0.000 2.584 37 G HA2 -0.235 3.729 3.960 0.006 0.000 0.229 37 G HA3 -0.235 3.729 3.960 0.006 0.000 0.229 37 G C -0.841 174.048 174.900 -0.018 0.000 1.320 37 G CA -0.416 44.668 45.100 -0.027 0.000 0.891 37 G HN 0.163 nan 8.290 nan 0.000 0.573 38 D N 0.637 121.030 120.400 -0.010 0.000 2.434 38 D HA 0.399 5.043 4.640 0.006 0.000 0.252 38 D C 0.868 177.167 176.300 -0.001 0.000 1.185 38 D CA 0.307 54.303 54.000 -0.005 0.000 0.886 38 D CB 0.921 41.720 40.800 -0.001 0.000 1.148 38 D HN 0.467 nan 8.370 nan 0.000 0.483 39 M N 2.563 122.161 119.600 -0.003 0.000 2.217 39 M HA 0.047 4.531 4.480 0.006 0.000 0.354 39 M C 0.500 176.812 176.300 0.020 0.000 1.225 39 M CA 0.109 55.409 55.300 0.000 0.000 1.137 39 M CB 1.426 34.016 32.600 -0.017 0.000 1.576 39 M HN 0.221 nan 8.290 nan 0.000 0.461 40 V N 4.222 124.164 119.914 0.046 0.000 3.151 40 V HA 0.324 4.448 4.120 0.006 0.000 0.241 40 V C -0.478 175.721 176.094 0.175 0.000 1.173 40 V CA 0.306 62.656 62.300 0.083 0.000 1.154 40 V CB 0.470 32.339 31.823 0.076 0.000 0.898 40 V HN 0.750 nan 8.190 nan 0.000 0.473 41 F N -0.057 119.874 119.950 -0.032 0.000 2.622 41 F HA 0.670 5.201 4.527 0.008 0.000 0.318 41 F C -1.483 174.292 175.800 -0.043 0.000 1.135 41 F CA -1.082 56.897 58.000 -0.036 0.000 1.015 41 F CB 1.625 40.605 39.000 -0.033 0.000 1.275 41 F HN -0.274 nan 8.300 nan 0.000 0.457 42 V N 4.710 124.141 119.914 -0.805 0.000 2.409 42 V HA 0.307 4.431 4.120 0.006 0.000 0.291 42 V C -0.923 174.445 176.094 -1.209 0.000 1.020 42 V CA -0.702 61.129 62.300 -0.782 0.000 0.848 42 V CB 1.536 33.121 31.823 -0.396 0.000 0.990 42 V HN 0.666 nan 8.190 nan 0.000 0.430 43 D N 4.925 124.740 120.400 -0.975 0.000 2.339 43 D HA 0.372 5.015 4.640 0.006 0.000 0.241 43 D C -0.358 175.754 176.300 -0.314 0.000 1.183 43 D CA 0.037 53.697 54.000 -0.567 0.000 0.859 43 D CB 0.872 41.535 40.800 -0.230 0.000 1.067 43 D HN 0.379 nan 8.370 nan 0.000 0.484 44 L N 5.223 126.305 121.223 -0.235 0.000 2.357 44 L HA 0.432 4.776 4.340 0.006 0.000 0.273 44 L C -1.580 175.192 176.870 -0.164 0.000 1.080 44 L CA -1.719 53.013 54.840 -0.180 0.000 0.803 44 L CB 1.187 43.159 42.059 -0.145 0.000 1.174 44 L HN 0.330 nan 8.230 nan 0.000 0.443 45 P HA 0.050 nan 4.420 nan 0.000 0.273 45 P C -0.914 176.303 177.300 -0.139 0.000 1.250 45 P CA -0.443 62.518 63.100 -0.232 0.000 0.793 45 P CB 0.594 32.038 31.700 -0.426 0.000 1.011 46 E N 0.240 120.373 120.200 -0.111 0.000 2.259 46 E HA 0.215 4.569 4.350 0.006 0.000 0.281 46 E C -0.705 175.866 176.600 -0.048 0.000 1.037 46 E CA -0.488 55.874 56.400 -0.063 0.000 0.854 46 E CB 0.201 29.872 29.700 -0.048 0.000 1.051 46 E HN 0.067 nan 8.360 nan 0.000 0.409 47 V N 4.855 124.759 119.914 -0.017 0.000 2.673 47 V HA 0.306 4.430 4.120 0.006 0.000 0.303 47 V C 1.571 177.667 176.094 0.003 0.000 1.046 47 V CA 1.582 63.887 62.300 0.008 0.000 1.126 47 V CB 0.595 32.436 31.823 0.030 0.000 0.934 47 V HN 1.017 nan 8.190 nan 0.000 0.487 48 G N 3.589 112.395 108.800 0.010 0.000 2.213 48 G HA2 -0.121 3.843 3.960 0.006 0.000 0.236 48 G HA3 -0.121 3.843 3.960 0.006 0.000 0.236 48 G C 0.467 175.364 174.900 -0.004 0.000 0.991 48 G CA 0.147 45.251 45.100 0.007 0.000 0.629 48 G HN 1.529 nan 8.290 nan 0.000 0.517 49 A N 0.393 123.201 122.820 -0.020 0.000 2.462 49 A HA 0.608 4.931 4.320 0.006 0.000 0.243 49 A C 0.600 178.170 177.584 -0.023 0.000 1.076 49 A CA 1.411 53.429 52.037 -0.032 0.000 0.773 49 A CB 0.332 19.293 19.000 -0.065 0.000 1.010 49 A HN 0.742 nan 8.150 nan 0.000 0.493 50 T N 2.012 116.556 114.554 -0.018 0.000 2.767 50 T HA 0.530 4.884 4.350 0.006 0.000 0.284 50 T C -0.065 174.626 174.700 -0.015 0.000 0.973 50 T CA -0.137 61.958 62.100 -0.008 0.000 0.996 50 T CB 0.749 69.616 68.868 -0.001 0.000 0.927 50 T HN 1.169 nan 8.240 nan 0.000 0.456 51 V N 0.967 120.876 119.914 -0.008 0.000 2.914 51 V HA 0.835 4.959 4.120 0.006 0.000 0.314 51 V C -0.177 175.921 176.094 0.008 0.000 1.084 51 V CA -0.935 61.360 62.300 -0.009 0.000 0.963 51 V CB 2.166 33.974 31.823 -0.025 0.000 1.025 51 V HN 0.736 nan 8.190 nan 0.000 0.432 52 S N 1.966 117.673 115.700 0.011 0.000 2.578 52 S HA 0.757 5.231 4.470 0.006 0.000 0.283 52 S C 0.524 175.139 174.600 0.024 0.000 1.195 52 S CA -0.017 58.191 58.200 0.014 0.000 1.050 52 S CB 1.468 64.674 63.200 0.010 0.000 1.012 52 S HN 1.678 nan 8.310 nan 0.000 0.511 53 A N 1.428 124.258 122.820 0.016 0.000 2.591 53 A HA 0.417 4.741 4.320 0.006 0.000 0.244 53 A C 1.540 179.139 177.584 0.024 0.000 1.031 53 A CA 0.633 52.681 52.037 0.018 0.000 0.767 53 A CB -1.213 17.783 19.000 -0.006 0.000 0.942 53 A HN 1.874 nan 8.150 nan 0.000 0.514 54 G N 2.182 111.013 108.800 0.052 0.000 2.195 54 G HA2 -0.195 3.769 3.960 0.006 0.000 0.246 54 G HA3 -0.195 3.769 3.960 0.006 0.000 0.246 54 G C -0.048 174.933 174.900 0.136 0.000 0.984 54 G CA 0.285 45.407 45.100 0.037 0.000 0.633 54 G HN 0.861 nan 8.290 nan 0.000 0.525 55 D N 2.501 122.981 120.400 0.133 0.000 2.424 55 D HA 0.376 5.020 4.640 0.006 0.000 0.244 55 D C 0.577 176.998 176.300 0.203 0.000 1.134 55 D CA 0.212 54.292 54.000 0.134 0.000 0.881 55 D CB 0.761 41.589 40.800 0.048 0.000 1.191 55 D HN 0.530 nan 8.370 nan 0.000 0.445 56 D N 0.969 121.471 120.400 0.171 0.000 2.383 56 D HA -0.009 4.634 4.640 0.006 0.000 0.252 56 D C 0.687 176.905 176.300 -0.137 0.000 1.166 56 D CA -0.475 53.471 54.000 -0.090 0.000 0.879 56 D CB 0.765 41.488 40.800 -0.129 0.000 1.164 56 D HN 0.460 nan 8.370 nan 0.000 0.462 57 C N 0.882 120.050 119.300 -0.220 0.000 3.911 57 C HA 0.774 5.238 4.460 0.006 0.000 0.318 57 C C 0.373 175.180 174.990 -0.305 0.000 1.643 57 C CA 0.104 58.961 59.018 -0.268 0.000 1.845 57 C CB -0.646 26.870 27.740 -0.372 0.000 2.981 57 C HN 0.841 nan 8.230 nan 0.000 0.656 58 A N 0.283 122.949 122.820 -0.256 0.000 2.602 58 A HA 0.862 5.186 4.320 0.006 0.000 0.290 58 A C -1.593 175.873 177.584 -0.197 0.000 1.114 58 A CA -0.342 51.568 52.037 -0.211 0.000 0.683 58 A CB 1.098 20.004 19.000 -0.157 0.000 1.281 58 A HN 0.621 nan 8.150 nan 0.000 0.416 59 V N -0.137 119.665 119.914 -0.186 0.000 2.760 59 V HA 0.752 4.876 4.120 0.006 0.000 0.309 59 V C 0.053 176.044 176.094 -0.172 0.000 1.077 59 V CA -0.205 62.003 62.300 -0.154 0.000 0.910 59 V CB 1.683 33.449 31.823 -0.094 0.000 1.008 59 V HN 1.627 nan 8.190 nan 0.000 0.424 60 A N 3.464 126.214 122.820 -0.116 0.000 2.303 60 A HA 0.835 5.159 4.320 0.006 0.000 0.320 60 A C -0.408 177.149 177.584 -0.045 0.000 1.192 60 A CA -0.523 51.451 52.037 -0.105 0.000 0.821 60 A CB 0.751 19.705 19.000 -0.077 0.000 1.188 60 A HN 0.827 nan 8.150 nan 0.000 0.492 61 E N 1.503 121.694 120.200 -0.016 0.000 2.199 61 E HA 0.483 4.837 4.350 0.006 0.000 0.265 61 E C -0.318 176.306 176.600 0.040 0.000 0.882 61 E CA -0.460 55.968 56.400 0.046 0.000 0.759 61 E CB 2.056 31.840 29.700 0.140 0.000 1.148 61 E HN 0.773 nan 8.360 nan 0.000 0.412 62 S N 0.759 116.474 115.700 0.024 0.000 2.748 62 S HA 0.576 5.050 4.470 0.006 0.000 0.299 62 S C 0.659 175.271 174.600 0.020 0.000 1.119 62 S CA -0.806 57.404 58.200 0.017 0.000 0.997 62 S CB 0.610 63.810 63.200 -0.000 0.000 1.223 62 S HN 0.329 nan 8.310 nan 0.000 0.541 66 A N -0.405 122.423 122.820 0.014 0.000 2.574 66 A HA 0.925 5.249 4.320 0.006 0.000 0.297 66 A C -0.599 176.992 177.584 0.012 0.000 1.062 66 A CA 0.269 52.315 52.037 0.014 0.000 0.686 66 A CB 1.388 20.402 19.000 0.024 0.000 1.285 66 A HN 2.254 nan 8.150 nan 0.000 0.403 67 S N 0.669 116.368 115.700 -0.001 0.000 2.540 67 S HA 0.556 5.030 4.470 0.006 0.000 0.275 67 S C -1.319 173.250 174.600 -0.051 0.000 1.123 67 S CA -0.616 57.588 58.200 0.005 0.000 0.907 67 S CB 1.111 64.334 63.200 0.038 0.000 1.081 67 S HN 0.675 nan 8.310 nan 0.000 0.476 68 D N 2.241 122.588 120.400 -0.089 0.000 2.400 68 D HA 0.317 4.961 4.640 0.006 0.000 0.238 68 D C -0.213 175.843 176.300 -0.406 0.000 1.157 68 D CA 0.625 54.452 54.000 -0.289 0.000 0.889 68 D CB 0.418 40.973 40.800 -0.408 0.000 1.199 68 D HN 0.480 nan 8.370 nan 0.000 0.436 69 I N 1.656 121.936 120.570 -0.483 0.000 2.465 69 I HA 0.243 4.417 4.170 0.006 0.000 0.291 69 I C -0.823 175.053 176.117 -0.401 0.000 1.014 69 I CA -0.818 60.301 61.300 -0.301 0.000 1.093 69 I CB 1.154 39.102 38.000 -0.087 0.000 1.267 69 I HN 0.189 nan 8.210 nan 0.000 0.431 70 Y N 3.513 123.858 120.300 0.076 0.000 2.487 70 Y HA 0.650 5.203 4.550 0.005 0.000 0.337 70 Y C 0.549 176.526 175.900 0.130 0.000 1.076 70 Y CA -1.091 57.048 58.100 0.066 0.000 1.115 70 Y CB 1.556 40.040 38.460 0.041 0.000 1.235 70 Y HN 0.562 nan 8.280 nan 0.000 0.468 71 A N 3.634 126.614 122.820 0.267 0.000 2.491 71 A HA 0.255 4.579 4.320 0.006 0.000 0.261 71 A C -1.980 175.698 177.584 0.155 0.000 1.101 71 A CA -1.034 51.156 52.037 0.255 0.000 0.772 71 A CB -0.097 18.992 19.000 0.148 0.000 1.043 71 A HN 0.623 nan 8.150 nan 0.000 0.501 72 P HA 0.019 nan 4.420 nan 0.000 0.225 72 P C 0.163 177.444 177.300 -0.030 0.000 1.156 72 P CA 1.179 64.285 63.100 0.010 0.000 0.787 72 P CB -0.090 31.576 31.700 -0.056 0.000 0.802 73 V N -5.821 114.073 119.914 -0.034 0.000 3.130 73 V HA 0.605 4.729 4.120 0.006 0.000 0.310 73 V C -0.295 175.792 176.094 -0.011 0.000 1.158 73 V CA -1.101 61.160 62.300 -0.065 0.000 1.029 73 V CB 1.768 33.484 31.823 -0.179 0.000 1.057 73 V HN -0.299 nan 8.190 nan 0.000 0.436 74 S N 0.845 116.536 115.700 -0.016 0.000 2.592 74 S HA 0.876 5.350 4.470 0.006 0.000 0.271 74 S C 0.464 175.072 174.600 0.015 0.000 1.326 74 S CA 0.510 58.713 58.200 0.005 0.000 1.024 74 S CB 0.913 64.113 63.200 0.000 0.000 0.921 74 S HN 1.900 nan 8.310 nan 0.000 0.527 75 G N 1.010 109.827 108.800 0.029 0.000 2.368 75 G HA2 0.271 4.235 3.960 0.006 0.000 0.269 75 G HA3 0.271 4.235 3.960 0.006 0.000 0.269 75 G C -1.855 173.071 174.900 0.043 0.000 1.291 75 G CA -0.812 44.313 45.100 0.041 0.000 0.903 75 G HN 0.651 nan 8.290 nan 0.000 0.483 76 E N 0.055 120.289 120.200 0.056 0.000 2.171 76 E HA 0.521 4.875 4.350 0.006 0.000 0.271 76 E C -0.187 176.457 176.600 0.073 0.000 0.916 76 E CA -0.892 55.537 56.400 0.048 0.000 0.774 76 E CB 1.018 30.743 29.700 0.041 0.000 1.128 76 E HN 0.320 nan 8.360 nan 0.000 0.403 77 I N 6.205 126.806 120.570 0.052 0.000 2.505 77 I HA -0.040 4.134 4.170 0.006 0.000 0.287 77 I C 1.216 177.385 176.117 0.086 0.000 1.104 77 I CA 0.339 61.688 61.300 0.081 0.000 1.387 77 I CB 0.587 38.580 38.000 -0.012 0.000 1.404 77 I HN 0.548 nan 8.210 nan 0.000 0.528 78 V N 3.431 123.418 119.914 0.122 0.000 3.661 78 V HA 0.665 4.789 4.120 0.006 0.000 0.271 78 V C 0.567 176.730 176.094 0.115 0.000 1.315 78 V CA 0.360 62.717 62.300 0.094 0.000 1.072 78 V CB 0.340 32.208 31.823 0.075 0.000 0.830 78 V HN 0.744 nan 8.190 nan 0.000 0.443 79 A N 0.317 123.244 122.820 0.179 0.000 2.604 79 A HA 0.840 5.164 4.320 0.006 0.000 0.295 79 A C -0.956 176.826 177.584 0.330 0.000 1.067 79 A CA 0.035 52.213 52.037 0.235 0.000 0.683 79 A CB 1.959 21.111 19.000 0.254 0.000 1.281 79 A HN 1.437 nan 8.150 nan 0.000 0.407 80 V N -0.744 119.329 119.914 0.265 0.000 2.962 80 V HA 0.737 4.861 4.120 0.006 0.000 0.313 80 V C -0.482 175.559 176.094 -0.089 0.000 1.099 80 V CA -0.995 61.390 62.300 0.141 0.000 0.971 80 V CB 2.103 33.944 31.823 0.030 0.000 1.028 80 V HN 0.875 nan 8.190 nan 0.000 0.430 81 N N 3.021 121.369 118.700 -0.586 0.000 2.605 81 N HA 0.126 4.870 4.740 0.006 0.000 0.258 81 N C 1.010 176.288 175.510 -0.386 0.000 1.156 81 N CA 0.340 52.856 53.050 -0.890 0.000 1.008 81 N CB 0.316 37.797 38.487 -1.676 0.000 1.354 81 N HN 0.933 nan 8.380 nan 0.000 0.509 82 D N 1.855 122.148 120.400 -0.178 0.000 2.263 82 D HA -0.190 4.454 4.640 0.006 0.000 0.208 82 D C 1.205 177.446 176.300 -0.099 0.000 0.971 82 D CA 0.580 54.520 54.000 -0.100 0.000 0.867 82 D CB -0.030 40.753 40.800 -0.029 0.000 0.929 82 D HN 0.441 nan 8.370 nan 0.000 0.492 83 A N 1.360 124.109 122.820 -0.118 0.000 2.024 83 A HA -0.093 4.231 4.320 0.006 0.000 0.220 83 A C 2.508 180.029 177.584 -0.106 0.000 1.164 83 A CA 0.713 52.698 52.037 -0.087 0.000 0.643 83 A CB -0.775 18.183 19.000 -0.070 0.000 0.806 83 A HN 0.291 nan 8.150 nan 0.000 0.451 84 L N -0.549 120.572 121.223 -0.171 0.000 2.291 84 L HA -0.099 4.245 4.340 0.006 0.000 0.214 84 L C 2.573 179.381 176.870 -0.103 0.000 1.120 84 L CA 0.969 55.715 54.840 -0.157 0.000 0.799 84 L CB -0.449 41.474 42.059 -0.227 0.000 0.925 84 L HN 0.300 nan 8.230 nan 0.000 0.446 85 S N -0.053 115.601 115.700 -0.076 0.000 2.382 85 S HA -0.165 4.309 4.470 0.006 0.000 0.228 85 S C 1.413 176.032 174.600 0.031 0.000 1.027 85 S CA 1.426 59.624 58.200 -0.004 0.000 0.991 85 S CB -0.112 63.094 63.200 0.011 0.000 0.823 85 S HN 0.456 nan 8.310 nan 0.000 0.469 86 D N 0.558 120.960 120.400 0.004 0.000 2.216 86 D HA 0.148 4.792 4.640 0.006 0.000 0.208 86 D C 0.314 176.618 176.300 0.006 0.000 0.960 86 D CA 0.663 54.669 54.000 0.011 0.000 0.861 86 D CB 0.142 40.943 40.800 0.003 0.000 0.985 86 D HN 0.151 nan 8.370 nan 0.000 0.493 87 S N 1.063 116.756 115.700 -0.013 0.000 2.204 87 S HA 0.176 4.650 4.470 0.006 0.000 0.178 87 S C -2.041 172.539 174.600 -0.033 0.000 1.493 87 S CA -0.852 57.338 58.200 -0.015 0.000 1.266 87 S CB 1.698 64.888 63.200 -0.016 0.000 1.232 87 S HN 0.107 nan 8.310 nan 0.000 0.406 88 P HA -0.140 nan 4.420 nan 0.000 0.226 88 P C 1.382 178.659 177.300 -0.039 0.000 1.153 88 P CA 0.831 63.900 63.100 -0.051 0.000 0.777 88 P CB 0.151 31.831 31.700 -0.033 0.000 0.794 89 E N 0.906 121.095 120.200 -0.019 0.000 2.401 89 E HA -0.147 4.207 4.350 0.006 0.000 0.199 89 E C 1.866 178.458 176.600 -0.013 0.000 1.023 89 E CA 0.624 57.016 56.400 -0.013 0.000 0.859 89 E CB -1.250 28.448 29.700 -0.003 0.000 0.780 89 E HN 0.309 nan 8.360 nan 0.000 0.523 90 L N 0.789 122.000 121.223 -0.020 0.000 2.265 90 L HA -0.146 4.198 4.340 0.006 0.000 0.215 90 L C 2.494 179.358 176.870 -0.009 0.000 1.117 90 L CA 0.629 55.462 54.840 -0.012 0.000 0.782 90 L CB -0.210 41.835 42.059 -0.024 0.000 0.914 90 L HN 0.020 nan 8.230 nan 0.000 0.441 91 V N -0.295 119.603 119.914 -0.027 0.000 2.515 91 V HA -0.213 3.911 4.120 0.006 0.000 0.250 91 V C 2.120 178.204 176.094 -0.017 0.000 1.058 91 V CA 1.473 63.761 62.300 -0.021 0.000 1.064 91 V CB -0.585 31.214 31.823 -0.041 0.000 0.675 91 V HN 0.520 nan 8.190 nan 0.000 0.461 92 N N 0.869 119.559 118.700 -0.016 0.000 2.135 92 N HA -0.113 4.631 4.740 0.006 0.000 0.186 92 N C 2.192 177.699 175.510 -0.005 0.000 1.027 92 N CA 1.856 54.898 53.050 -0.013 0.000 0.849 92 N CB -0.314 38.167 38.487 -0.010 0.000 1.002 92 N HN 0.619 nan 8.380 nan 0.000 0.425 93 S N 0.149 115.851 115.700 0.003 0.000 2.414 93 S HA 0.034 4.508 4.470 0.006 0.000 0.227 93 S C 0.709 175.323 174.600 0.022 0.000 1.022 93 S CA 0.586 58.795 58.200 0.014 0.000 0.958 93 S CB -0.003 63.207 63.200 0.017 0.000 0.797 93 S HN 0.259 nan 8.310 nan 0.000 0.493 94 E N 1.480 121.695 120.200 0.024 0.000 3.935 94 E HA 0.220 4.574 4.350 0.006 0.000 0.226 94 E C -2.331 174.292 176.600 0.038 0.000 1.220 94 E CA -1.667 54.760 56.400 0.045 0.000 1.226 94 E CB 1.578 31.322 29.700 0.073 0.000 1.237 94 E HN 0.352 nan 8.360 nan 0.000 0.417 95 P HA -0.167 nan 4.420 nan 0.000 0.220 95 P C 0.518 177.787 177.300 -0.053 0.000 1.148 95 P CA 1.236 64.277 63.100 -0.098 0.000 0.803 95 P CB 0.113 31.617 31.700 -0.326 0.000 0.782 96 Y N -1.345 118.959 120.300 0.008 0.000 2.457 96 Y HA 0.421 4.986 4.550 0.025 0.000 0.263 96 Y C 2.022 177.828 175.900 -0.156 0.000 1.164 96 Y CA 0.010 57.880 58.100 -0.382 0.000 1.274 96 Y CB -0.216 37.911 38.460 -0.555 0.000 1.097 96 Y HN 0.006 nan 8.280 nan 0.000 0.523 97 A N -0.561 122.368 122.820 0.182 0.000 2.290 97 A HA 0.535 4.859 4.320 0.006 0.000 0.204 97 A C 2.132 179.920 177.584 0.340 0.000 2.001 97 A CA 0.386 52.539 52.037 0.194 0.000 1.643 97 A CB -0.911 18.160 19.000 0.118 0.000 1.293 97 A HN 0.130 nan 8.150 nan 0.000 0.474 98 G N -0.336 108.613 108.800 0.248 0.000 2.509 98 G HA2 0.206 4.170 3.960 0.006 0.000 0.218 98 G HA3 0.206 4.170 3.960 0.006 0.000 0.218 98 G C 1.054 176.054 174.900 0.167 0.000 1.124 98 G CA 1.274 46.528 45.100 0.256 0.000 0.776 98 G HN 1.080 nan 8.290 nan 0.000 0.547 99 G N 0.659 109.554 108.800 0.157 0.000 3.314 99 G HA2 0.206 4.170 3.960 0.006 0.000 0.238 99 G HA3 0.206 4.170 3.960 0.006 0.000 0.238 99 G C 0.745 175.703 174.900 0.097 0.000 1.184 99 G CA -0.609 44.523 45.100 0.052 0.000 0.806 99 G HN 0.444 nan 8.290 nan 0.000 0.536 100 W N 0.124 121.528 121.300 0.174 0.000 2.253 100 W HA 0.223 4.885 4.660 0.005 0.000 0.348 100 W C -0.069 176.444 176.519 -0.010 0.000 1.267 100 W CA -0.593 56.831 57.345 0.132 0.000 1.298 100 W CB 0.367 29.936 29.460 0.181 0.000 1.181 100 W HN 0.024 nan 8.180 nan 0.000 0.585 101 I N 1.791 122.325 120.570 -0.060 0.000 3.194 101 I HA 0.161 4.335 4.170 0.006 0.000 0.271 101 I C 0.128 176.270 176.117 0.041 0.000 1.150 101 I CA 0.435 61.634 61.300 -0.168 0.000 1.440 101 I CB -0.035 37.927 38.000 -0.063 0.000 1.276 101 I HN 0.378 nan 8.210 nan 0.000 0.457 102 F N -0.389 119.658 119.950 0.161 0.000 2.711 102 F HA 0.660 5.194 4.527 0.010 0.000 0.313 102 F C -1.384 174.602 175.800 0.310 0.000 1.141 102 F CA -1.314 56.842 58.000 0.260 0.000 0.941 102 F CB 1.122 40.157 39.000 0.058 0.000 1.349 102 F HN -0.368 nan 8.300 nan 0.000 0.464 103 K N 1.838 122.501 120.400 0.438 0.000 2.378 103 K HA 0.717 5.041 4.320 0.006 0.000 0.252 103 K C -1.788 174.969 176.600 0.262 0.000 0.931 103 K CA -0.813 55.584 56.287 0.184 0.000 0.794 103 K CB 3.077 35.613 32.500 0.060 0.000 1.181 103 K HN 0.801 nan 8.250 nan 0.000 0.425 104 I N 1.498 122.191 120.570 0.205 0.000 2.545 104 I HA 0.262 4.436 4.170 0.006 0.000 0.292 104 I C -1.038 175.193 176.117 0.191 0.000 1.040 104 I CA -0.676 60.756 61.300 0.221 0.000 1.068 104 I CB 1.361 39.507 38.000 0.244 0.000 1.251 104 I HN 0.456 nan 8.210 nan 0.000 0.424 105 K N 7.140 127.627 120.400 0.144 0.000 2.263 105 K HA 0.577 4.901 4.320 0.006 0.000 0.282 105 K C -0.481 176.197 176.600 0.129 0.000 1.089 105 K CA -0.447 55.920 56.287 0.132 0.000 0.907 105 K CB 0.890 33.438 32.500 0.081 0.000 1.148 105 K HN 0.726 nan 8.250 nan 0.000 0.470 106 A N 2.880 125.807 122.820 0.178 0.000 2.477 106 A HA 0.084 4.408 4.320 0.006 0.000 0.246 106 A C 0.987 178.611 177.584 0.066 0.000 1.078 106 A CA 0.069 52.161 52.037 0.092 0.000 0.770 106 A CB 0.353 19.381 19.000 0.048 0.000 1.011 106 A HN 0.916 nan 8.150 nan 0.000 0.494 107 S N 0.370 116.090 115.700 0.033 0.000 2.524 107 S HA 0.141 4.614 4.470 0.006 0.000 0.216 107 S C 0.086 174.696 174.600 0.017 0.000 0.987 107 S CA 0.696 58.912 58.200 0.027 0.000 0.909 107 S CB 0.079 63.291 63.200 0.020 0.000 0.781 107 S HN 0.741 nan 8.310 nan 0.000 0.521 108 D N 0.680 121.083 120.400 0.005 0.000 2.351 108 D HA 0.209 4.853 4.640 0.006 0.000 0.235 108 D C 0.014 176.303 176.300 -0.017 0.000 1.331 108 D CA -0.223 53.776 54.000 -0.001 0.000 0.959 108 D CB 0.937 41.734 40.800 -0.005 0.000 1.432 108 D HN 0.107 nan 8.370 nan 0.000 0.544 109 E N 0.482 120.682 120.200 -0.000 0.000 2.472 109 E HA -0.097 4.257 4.350 0.006 0.000 0.200 109 E C 1.616 178.205 176.600 -0.019 0.000 1.046 109 E CA 0.655 57.048 56.400 -0.011 0.000 0.871 109 E CB 0.279 30.011 29.700 0.054 0.000 0.806 109 E HN 0.497 nan 8.360 nan 0.000 0.533 110 S N 0.596 116.289 115.700 -0.011 0.000 2.474 110 S HA -0.142 4.332 4.470 0.006 0.000 0.235 110 S C 1.579 176.165 174.600 -0.023 0.000 0.997 110 S CA 0.679 58.873 58.200 -0.010 0.000 0.949 110 S CB -0.075 63.123 63.200 -0.004 0.000 0.766 110 S HN 0.239 nan 8.310 nan 0.000 0.517 111 E N 1.102 121.279 120.200 -0.039 0.000 2.338 111 E HA 0.021 4.375 4.350 0.006 0.000 0.197 111 E C 1.660 178.222 176.600 -0.063 0.000 1.007 111 E CA 0.774 57.145 56.400 -0.049 0.000 0.849 111 E CB -0.422 29.242 29.700 -0.061 0.000 0.774 111 E HN 0.580 nan 8.360 nan 0.000 0.506 112 L N 1.113 122.290 121.223 -0.077 0.000 2.261 112 L HA -0.192 4.152 4.340 0.006 0.000 0.216 112 L C 1.984 178.837 176.870 -0.028 0.000 1.114 112 L CA 0.734 55.532 54.840 -0.071 0.000 0.777 112 L CB -0.286 41.739 42.059 -0.056 0.000 0.910 112 L HN 0.066 nan 8.230 nan 0.000 0.440 113 E N -0.549 119.640 120.200 -0.018 0.000 2.418 113 E HA -0.060 4.294 4.350 0.006 0.000 0.197 113 E C 1.997 178.596 176.600 -0.001 0.000 1.026 113 E CA 0.492 56.890 56.400 -0.003 0.000 0.862 113 E CB 0.091 29.790 29.700 -0.001 0.000 0.799 113 E HN 0.303 nan 8.360 nan 0.000 0.518 114 S N 0.077 115.771 115.700 -0.010 0.000 2.575 114 S HA 0.175 4.648 4.470 0.006 0.000 0.215 114 S C 0.817 175.419 174.600 0.002 0.000 0.966 114 S CA -0.071 58.125 58.200 -0.006 0.000 0.911 114 S CB 0.312 63.503 63.200 -0.015 0.000 0.780 114 S HN 0.089 nan 8.310 nan 0.000 0.514 115 L N 1.250 122.477 121.223 0.007 0.000 2.352 115 L HA 0.485 4.829 4.340 0.006 0.000 0.269 115 L C -0.625 176.285 176.870 0.066 0.000 1.034 115 L CA -1.091 53.766 54.840 0.029 0.000 0.806 115 L CB 0.681 42.743 42.059 0.005 0.000 1.244 115 L HN 0.026 nan 8.230 nan 0.000 0.447 116 L N 0.939 122.234 121.223 0.121 0.000 2.350 116 L HA 0.206 4.550 4.340 0.006 0.000 0.275 116 L C -0.075 176.926 176.870 0.219 0.000 1.099 116 L CA -0.096 54.843 54.840 0.166 0.000 0.808 116 L CB 0.717 42.909 42.059 0.221 0.000 1.149 116 L HN 0.553 nan 8.230 nan 0.000 0.442 117 D N 1.088 121.595 120.400 0.179 0.000 2.411 117 D HA 0.382 5.025 4.640 0.006 0.000 0.251 117 D C 0.965 177.420 176.300 0.258 0.000 1.201 117 D CA -0.069 54.056 54.000 0.208 0.000 0.996 117 D CB 0.537 41.409 40.800 0.120 0.000 1.101 117 D HN 0.512 nan 8.370 nan 0.000 0.504 118 A N -0.012 122.963 122.820 0.258 0.000 1.917 118 A HA -0.202 4.122 4.320 0.006 0.000 0.219 118 A C 2.112 179.723 177.584 0.045 0.000 1.182 118 A CA 2.821 54.948 52.037 0.150 0.000 0.633 118 A CB -1.696 17.398 19.000 0.158 0.000 0.819 118 A HN 0.784 nan 8.150 nan 0.000 0.448 119 T N -2.180 112.405 114.554 0.052 0.000 2.821 119 T HA 0.100 4.454 4.350 0.006 0.000 0.267 119 T C 1.941 176.646 174.700 0.008 0.000 1.046 119 T CA 1.605 63.715 62.100 0.017 0.000 1.139 119 T CB -0.586 68.292 68.868 0.016 0.000 0.871 119 T HN 0.590 nan 8.240 nan 0.000 0.454 120 A N 0.504 123.347 122.820 0.039 0.000 1.902 120 A HA 0.006 4.330 4.320 0.006 0.000 0.217 120 A C 2.192 179.786 177.584 0.017 0.000 1.181 120 A CA 1.486 53.543 52.037 0.033 0.000 0.623 120 A CB -1.262 17.776 19.000 0.065 0.000 0.818 120 A HN 0.579 nan 8.150 nan 0.000 0.443 121 Y N 0.914 121.150 120.300 -0.107 0.000 2.224 121 Y HA -0.173 4.370 4.550 -0.012 0.000 0.289 121 Y C 2.257 178.045 175.900 -0.188 0.000 1.146 121 Y CA 2.029 60.011 58.100 -0.196 0.000 1.182 121 Y CB -0.279 37.876 38.460 -0.508 0.000 0.983 121 Y HN 0.493 nan 8.280 nan 0.000 0.524 122 E N -0.271 119.825 120.200 -0.173 0.000 2.085 122 E HA -0.251 4.103 4.350 0.006 0.000 0.194 122 E C 2.356 178.836 176.600 -0.200 0.000 0.994 122 E CA 1.081 57.363 56.400 -0.196 0.000 0.801 122 E CB -0.341 29.302 29.700 -0.095 0.000 0.743 122 E HN 0.561 nan 8.360 nan 0.000 0.453 123 A N 1.226 123.962 122.820 -0.140 0.000 1.933 123 A HA -0.165 4.158 4.320 0.006 0.000 0.218 123 A C 2.171 179.666 177.584 -0.149 0.000 1.175 123 A CA 1.012 52.980 52.037 -0.114 0.000 0.628 123 A CB -0.513 18.447 19.000 -0.066 0.000 0.814 123 A HN 0.226 nan 8.150 nan 0.000 0.444 124 L N -0.065 121.039 121.223 -0.199 0.000 2.042 124 L HA -0.133 4.211 4.340 0.006 0.000 0.210 124 L C 2.263 178.974 176.870 -0.265 0.000 1.076 124 L CA 1.693 56.405 54.840 -0.213 0.000 0.749 124 L CB -0.458 41.454 42.059 -0.245 0.000 0.893 124 L HN 0.413 nan 8.230 nan 0.000 0.432 125 L N -0.835 120.135 121.223 -0.421 0.000 2.083 125 L HA -0.174 4.170 4.340 0.006 0.000 0.209 125 L C 2.570 179.292 176.870 -0.247 0.000 1.083 125 L CA 1.166 55.746 54.840 -0.434 0.000 0.752 125 L CB -0.755 40.978 42.059 -0.543 0.000 0.899 125 L HN 0.325 nan 8.230 nan 0.000 0.433 126 E N -0.006 120.084 120.200 -0.184 0.000 2.268 126 E HA -0.182 4.172 4.350 0.006 0.000 0.195 126 E C 1.372 177.925 176.600 -0.079 0.000 0.995 126 E CA 0.926 57.260 56.400 -0.111 0.000 0.836 126 E CB -0.003 29.644 29.700 -0.088 0.000 0.763 126 E HN 0.483 nan 8.360 nan 0.000 0.491 127 D N 0.322 120.672 120.400 -0.084 0.000 2.333 127 D HA -0.020 4.624 4.640 0.006 0.000 0.208 127 D C 0.984 177.264 176.300 -0.033 0.000 0.984 127 D CA 0.212 54.181 54.000 -0.051 0.000 0.873 127 D CB 0.272 41.043 40.800 -0.049 0.000 0.935 127 D HN 0.247 nan 8.370 nan 0.000 0.521 128 E N 0.000 120.175 120.200 -0.042 0.000 2.725 128 E HA 0.000 4.354 4.350 0.006 0.000 0.291 128 E CA 0.000 56.401 56.400 0.002 0.000 0.976 128 E CB 0.000 29.714 29.700 0.023 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440