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 1qn9_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDLSKHPSGI VPTLQNIVST VNLDCKLDLK AIALQARNAE YNPKRFAAVI DATA SEQUENCE MRIREPKTTA LIFASGKMVC TGAKSEDFSK MAARKYARIV QKLGFPAKFK DATA SEQUENCE DFKIQNIVGS CDVKFPIRLE GLAYSHAAFS SYEPELFPGL IYRMKVPKIV DATA SEQUENCE LLIFVSGKIV ITGAKMRDET YKAFENIYPV LSEFRK 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.086 176.094 -0.013 0.000 1.182 12 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 12 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 13 D N 3.805 124.218 120.400 0.022 0.000 2.455 13 D HA 0.273 4.913 4.640 -0.000 0.000 0.234 13 D C 1.177 177.541 176.300 0.107 0.000 1.224 13 D CA 0.050 54.093 54.000 0.072 0.000 0.999 13 D CB 0.558 41.417 40.800 0.099 0.000 1.072 13 D HN 0.525 nan 8.370 nan 0.000 0.514 14 L N 1.950 123.208 121.223 0.058 0.000 2.447 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.225 14 L C 2.275 179.161 176.870 0.028 0.000 1.148 14 L CA 0.719 55.590 54.840 0.053 0.000 0.808 14 L CB -0.380 41.700 42.059 0.035 0.000 0.928 14 L HN 0.320 nan 8.230 nan 0.000 0.448 15 S N 0.403 116.112 115.700 0.016 0.000 2.453 15 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 15 S C 2.112 176.684 174.600 -0.047 0.000 1.005 15 S CA 1.491 59.687 58.200 -0.007 0.000 0.949 15 S CB 0.079 63.278 63.200 -0.002 0.000 0.774 15 S HN 0.463 nan 8.310 nan 0.000 0.510 16 K N 0.008 120.353 120.400 -0.090 0.000 2.370 16 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 16 K C 0.620 176.883 176.600 -0.562 0.000 1.070 16 K CA 0.394 56.503 56.287 -0.298 0.000 0.998 16 K CB -0.268 32.022 32.500 -0.350 0.000 0.911 16 K HN 0.761 nan 8.250 nan 0.000 0.533 17 H N 0.064 119.092 119.070 -0.069 0.000 2.380 17 H HA 0.216 4.772 4.556 -0.000 0.000 0.231 17 H C -2.350 172.959 175.328 -0.033 0.000 1.415 17 H CA -1.743 54.265 56.048 -0.067 0.000 1.433 17 H CB 1.670 31.352 29.762 -0.134 0.000 1.544 17 H HN 0.074 nan 8.280 nan 0.000 0.503 18 P HA -0.215 nan 4.420 nan 0.000 0.216 18 P C 1.921 179.262 177.300 0.069 0.000 1.150 18 P CA 1.791 64.919 63.100 0.047 0.000 0.843 18 P CB 0.298 32.019 31.700 0.035 0.000 0.787 19 S N -1.756 113.977 115.700 0.054 0.000 2.442 19 S HA 0.013 4.483 4.470 -0.000 0.000 0.236 19 S C 1.815 176.411 174.600 -0.007 0.000 1.007 19 S CA 1.064 59.259 58.200 -0.009 0.000 0.965 19 S CB -1.578 61.388 63.200 -0.390 0.000 0.773 19 S HN 0.323 nan 8.310 nan 0.000 0.504 20 G N 0.590 109.403 108.800 0.021 0.000 2.143 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.249 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.249 20 G C -0.085 174.786 174.900 -0.049 0.000 0.981 20 G CA 0.291 45.392 45.100 0.002 0.000 0.665 20 G HN 0.616 nan 8.290 nan 0.000 0.528 21 I N 0.489 121.024 120.570 -0.058 0.000 2.465 21 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 21 I C -0.082 175.920 176.117 -0.193 0.000 1.014 21 I CA -1.281 59.939 61.300 -0.134 0.000 1.093 21 I CB 2.336 40.239 38.000 -0.161 0.000 1.267 21 I HN -0.121 nan 8.210 nan 0.000 0.431 22 V N 7.155 126.885 119.914 -0.307 0.000 2.334 22 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 22 V C -2.209 173.736 176.094 -0.249 0.000 1.016 22 V CA -1.779 60.280 62.300 -0.401 0.000 0.832 22 V CB 1.103 32.579 31.823 -0.578 0.000 0.999 22 V HN 0.569 nan 8.190 nan 0.000 0.439 23 P HA 0.139 nan 4.420 nan 0.000 0.265 23 P C 0.013 177.324 177.300 0.018 0.000 1.193 23 P CA 0.295 63.334 63.100 -0.102 0.000 0.765 23 P CB 0.293 32.015 31.700 0.037 0.000 0.823 24 T N 4.134 118.670 114.554 -0.031 0.000 2.817 24 T HA 0.285 4.635 4.350 -0.000 0.000 0.293 24 T C 0.404 175.122 174.700 0.029 0.000 0.964 24 T CA -0.439 61.664 62.100 0.004 0.000 1.085 24 T CB 0.136 68.991 68.868 -0.022 0.000 0.921 24 T HN 0.166 nan 8.240 nan 0.000 0.502 25 L N 3.631 124.887 121.223 0.054 0.000 2.380 25 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 25 L C 1.324 178.221 176.870 0.045 0.000 1.138 25 L CA -0.324 54.545 54.840 0.049 0.000 0.832 25 L CB 0.637 42.733 42.059 0.061 0.000 1.124 25 L HN 0.650 nan 8.230 nan 0.000 0.454 26 Q N 1.628 121.450 119.800 0.037 0.000 2.369 26 Q HA 0.195 4.535 4.340 -0.000 0.000 0.254 26 Q C -0.230 175.793 176.000 0.037 0.000 0.858 26 Q CA 0.221 56.042 55.803 0.032 0.000 0.961 26 Q CB 0.869 29.619 28.738 0.020 0.000 1.119 26 Q HN 0.685 nan 8.270 nan 0.000 0.538 27 N N -0.049 118.676 118.700 0.042 0.000 2.446 27 N HA 0.336 5.076 4.740 -0.000 0.000 0.272 27 N C -1.886 173.655 175.510 0.052 0.000 1.127 27 N CA -0.307 52.770 53.050 0.046 0.000 0.896 27 N CB 1.446 39.953 38.487 0.033 0.000 1.658 27 N HN -0.192 nan 8.380 nan 0.000 0.483 28 I N 2.304 122.916 120.570 0.069 0.000 2.498 28 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 28 I C -0.657 175.501 176.117 0.068 0.000 1.032 28 I CA -0.867 60.477 61.300 0.073 0.000 1.073 28 I CB 1.620 39.690 38.000 0.116 0.000 1.251 28 I HN 0.270 nan 8.210 nan 0.000 0.426 29 V N 5.020 124.958 119.914 0.039 0.000 2.495 29 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 29 V C 0.071 176.160 176.094 -0.008 0.000 1.031 29 V CA -0.287 62.028 62.300 0.025 0.000 0.871 29 V CB 1.956 33.784 31.823 0.008 0.000 0.988 29 V HN 0.976 nan 8.190 nan 0.000 0.432 30 S N 2.718 118.410 115.700 -0.013 0.000 2.618 30 S HA 0.918 5.388 4.470 -0.000 0.000 0.277 30 S C -0.549 173.973 174.600 -0.131 0.000 1.138 30 S CA -0.523 57.590 58.200 -0.145 0.000 0.844 30 S CB 2.446 65.553 63.200 -0.155 0.000 1.127 30 S HN 0.891 nan 8.310 nan 0.000 0.474 31 T N -1.841 112.552 114.554 -0.269 0.000 2.906 31 T HA 0.859 5.209 4.350 -0.000 0.000 0.295 31 T C -0.857 173.706 174.700 -0.228 0.000 1.075 31 T CA -0.813 61.187 62.100 -0.166 0.000 1.005 31 T CB 1.381 70.164 68.868 -0.141 0.000 1.136 31 T HN 1.468 nan 8.240 nan 0.000 0.498 32 V N 0.633 120.465 119.914 -0.136 0.000 3.178 32 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 32 V C -1.802 174.208 176.094 -0.141 0.000 1.262 32 V CA -0.962 61.210 62.300 -0.212 0.000 1.030 32 V CB 2.490 34.064 31.823 -0.414 0.000 1.074 32 V HN 1.084 nan 8.190 nan 0.000 0.438 33 N N 3.571 122.180 118.700 -0.152 0.000 2.511 33 N HA 0.421 5.161 4.740 -0.000 0.000 0.249 33 N C 0.624 176.108 175.510 -0.043 0.000 0.971 33 N CA -0.366 52.640 53.050 -0.074 0.000 0.938 33 N CB 1.240 39.691 38.487 -0.061 0.000 1.131 33 N HN 0.695 nan 8.380 nan 0.000 0.505 34 L N 1.578 122.801 121.223 -0.000 0.000 2.362 34 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 34 L C 0.215 177.114 176.870 0.048 0.000 1.134 34 L CA 0.557 55.427 54.840 0.050 0.000 0.807 34 L CB -0.436 41.654 42.059 0.051 0.000 0.927 34 L HN 0.634 nan 8.230 nan 0.000 0.447 35 D N -0.398 120.016 120.400 0.022 0.000 2.716 35 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 35 D C -0.565 175.757 176.300 0.038 0.000 1.125 35 D CA 0.785 54.800 54.000 0.026 0.000 0.681 35 D CB -0.729 40.091 40.800 0.033 0.000 1.070 35 D HN 0.518 nan 8.370 nan 0.000 0.432 36 C N -1.041 118.278 119.300 0.032 0.000 3.247 36 C HA 0.512 4.972 4.460 -0.000 0.000 0.375 36 C C -0.159 174.845 174.990 0.023 0.000 1.102 36 C CA -1.571 57.476 59.018 0.047 0.000 1.227 36 C CB 1.282 29.076 27.740 0.089 0.000 1.586 36 C HN 0.215 nan 8.230 nan 0.000 0.544 37 K N 1.356 121.779 120.400 0.038 0.000 2.382 37 K HA 0.506 4.826 4.320 -0.000 0.000 0.275 37 K C -0.715 175.877 176.600 -0.014 0.000 1.009 37 K CA -0.090 56.207 56.287 0.017 0.000 0.970 37 K CB 0.470 32.995 32.500 0.041 0.000 0.934 37 K HN 0.492 nan 8.250 nan 0.000 0.479 38 L N 1.984 123.140 121.223 -0.112 0.000 2.362 38 L HA 0.190 4.530 4.340 -0.000 0.000 0.271 38 L C -0.289 176.467 176.870 -0.191 0.000 1.002 38 L CA -0.354 54.285 54.840 -0.336 0.000 0.818 38 L CB 1.590 43.379 42.059 -0.449 0.000 1.298 38 L HN 0.508 nan 8.230 nan 0.000 0.420 39 D N 2.729 123.041 120.400 -0.147 0.000 2.479 39 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 39 D C 1.115 177.359 176.300 -0.092 0.000 1.131 39 D CA -0.076 53.945 54.000 0.034 0.000 0.916 39 D CB 0.642 41.609 40.800 0.279 0.000 1.022 39 D HN 0.432 nan 8.370 nan 0.000 0.515 40 L N 2.557 123.656 121.223 -0.207 0.000 2.083 40 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 40 L C 2.235 178.875 176.870 -0.382 0.000 1.083 40 L CA 0.752 55.332 54.840 -0.433 0.000 0.752 40 L CB -0.229 41.390 42.059 -0.733 0.000 0.899 40 L HN 0.196 nan 8.230 nan 0.000 0.433 41 K N 0.367 120.702 120.400 -0.107 0.000 2.097 41 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 41 K C 2.169 178.793 176.600 0.040 0.000 1.050 41 K CA 1.407 57.730 56.287 0.059 0.000 0.938 41 K CB -0.480 32.099 32.500 0.132 0.000 0.718 41 K HN 0.261 nan 8.250 nan 0.000 0.442 42 A N 1.050 123.899 122.820 0.049 0.000 1.898 42 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 42 A C 2.291 179.927 177.584 0.087 0.000 1.181 42 A CA 1.198 53.290 52.037 0.092 0.000 0.620 42 A CB -0.534 18.565 19.000 0.165 0.000 0.819 42 A HN 0.212 nan 8.150 nan 0.000 0.442 43 I N -0.132 120.465 120.570 0.045 0.000 2.226 43 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 43 I C 2.866 178.980 176.117 -0.005 0.000 1.100 43 I CA 1.092 62.402 61.300 0.017 0.000 1.374 43 I CB -0.303 37.630 38.000 -0.112 0.000 1.057 43 I HN 0.353 nan 8.210 nan 0.000 0.413 44 A N 0.479 123.276 122.820 -0.039 0.000 2.067 44 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 44 A C 2.234 179.848 177.584 0.050 0.000 1.158 44 A CA 1.214 53.260 52.037 0.016 0.000 0.661 44 A CB -0.475 18.570 19.000 0.075 0.000 0.801 44 A HN 0.417 nan 8.150 nan 0.000 0.452 45 L N -1.442 119.811 121.223 0.050 0.000 2.253 45 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 45 L C 2.460 179.357 176.870 0.045 0.000 1.078 45 L CA 0.442 55.312 54.840 0.051 0.000 0.805 45 L CB -0.352 41.738 42.059 0.053 0.000 0.963 45 L HN 0.250 nan 8.230 nan 0.000 0.459 46 Q N 0.508 120.338 119.800 0.051 0.000 2.245 46 Q HA 0.109 4.449 4.340 -0.000 0.000 0.201 46 Q C 0.990 177.018 176.000 0.046 0.000 0.955 46 Q CA 0.847 56.680 55.803 0.049 0.000 0.870 46 Q CB -0.049 28.728 28.738 0.064 0.000 0.945 46 Q HN 0.339 nan 8.270 nan 0.000 0.461 47 A N 1.152 124.000 122.820 0.047 0.000 3.047 47 A HA 0.405 4.725 4.320 -0.000 0.000 0.337 47 A C 0.899 178.506 177.584 0.039 0.000 1.143 47 A CA -0.473 51.589 52.037 0.042 0.000 0.905 47 A CB 0.138 19.165 19.000 0.045 0.000 1.088 47 A HN 0.020 nan 8.150 nan 0.000 0.488 48 R N 1.713 122.235 120.500 0.038 0.000 2.241 48 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 48 R C 1.482 177.806 176.300 0.039 0.000 1.101 48 R CA 2.079 58.202 56.100 0.039 0.000 0.995 48 R CB -0.249 30.071 30.300 0.033 0.000 0.870 48 R HN 0.790 nan 8.270 nan 0.000 0.463 49 N N -0.503 118.219 118.700 0.037 0.000 2.515 49 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 49 N C 0.130 175.666 175.510 0.043 0.000 1.109 49 N CA 0.660 53.732 53.050 0.037 0.000 0.903 49 N CB -0.026 38.482 38.487 0.035 0.000 0.969 49 N HN 0.151 nan 8.380 nan 0.000 0.450 50 A N 0.979 123.825 122.820 0.043 0.000 2.304 50 A HA 0.340 4.660 4.320 -0.000 0.000 0.271 50 A C -0.085 177.532 177.584 0.055 0.000 1.091 50 A CA -0.422 51.639 52.037 0.039 0.000 0.812 50 A CB 0.539 19.549 19.000 0.017 0.000 1.056 50 A HN 0.280 nan 8.150 nan 0.000 0.489 51 E N -0.321 119.917 120.200 0.063 0.000 2.199 51 E HA 0.495 4.845 4.350 -0.000 0.000 0.269 51 E C -2.022 174.686 176.600 0.180 0.000 0.899 51 E CA -0.325 56.130 56.400 0.091 0.000 0.772 51 E CB 2.157 31.893 29.700 0.060 0.000 1.155 51 E HN 0.516 nan 8.360 nan 0.000 0.408 52 Y N 2.706 123.005 120.300 -0.002 0.000 2.358 52 Y HA 0.331 4.881 4.550 -0.000 0.000 0.324 52 Y C -1.734 174.171 175.900 0.008 0.000 1.123 52 Y CA -1.165 56.933 58.100 -0.004 0.000 1.067 52 Y CB 1.416 39.866 38.460 -0.016 0.000 1.230 52 Y HN 0.489 nan 8.280 nan 0.000 0.429 53 N N 8.316 126.805 118.700 -0.353 0.000 2.653 53 N HA 0.384 5.124 4.740 -0.000 0.000 0.261 53 N C -2.635 172.624 175.510 -0.418 0.000 1.216 53 N CA -2.193 50.635 53.050 -0.369 0.000 0.784 53 N CB 2.091 40.502 38.487 -0.127 0.000 1.327 53 N HN 0.264 nan 8.380 nan 0.000 0.539 54 P HA -0.158 nan 4.420 nan 0.000 0.217 54 P C 0.790 177.999 177.300 -0.151 0.000 1.151 54 P CA 1.515 64.384 63.100 -0.385 0.000 0.849 54 P CB 0.460 31.962 31.700 -0.331 0.000 0.787 55 K N -0.970 119.348 120.400 -0.137 0.000 2.147 55 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 55 K C 2.356 178.950 176.600 -0.011 0.000 1.049 55 K CA 1.086 57.338 56.287 -0.060 0.000 0.936 55 K CB -0.166 32.299 32.500 -0.058 0.000 0.722 55 K HN 0.025 nan 8.250 nan 0.000 0.446 56 R N -0.951 119.549 120.500 0.001 0.000 2.112 56 R HA 0.071 4.411 4.340 -0.000 0.000 0.216 56 R C -0.483 175.945 176.300 0.213 0.000 1.080 56 R CA 0.582 56.724 56.100 0.071 0.000 0.996 56 R CB 0.412 30.740 30.300 0.046 0.000 0.902 56 R HN 0.024 nan 8.270 nan 0.000 0.449 57 F N -2.060 117.881 119.950 -0.014 0.000 2.688 57 F HA 0.367 4.894 4.527 0.000 0.000 0.308 57 F C -0.679 175.167 175.800 0.076 0.000 1.117 57 F CA -1.092 56.933 58.000 0.041 0.000 0.976 57 F CB 1.449 40.475 39.000 0.044 0.000 1.291 57 F HN -0.072 nan 8.300 nan 0.000 0.439 58 A N 3.050 125.617 122.820 -0.422 0.000 2.265 58 A HA 0.653 4.973 4.320 -0.000 0.000 0.213 58 A C 0.303 177.813 177.584 -0.122 0.000 1.255 58 A CA 0.889 52.822 52.037 -0.174 0.000 0.862 58 A CB -1.153 17.762 19.000 -0.141 0.000 0.852 58 A HN 1.084 nan 8.150 nan 0.000 0.484 59 A N -1.279 121.418 122.820 -0.205 0.000 2.479 59 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 59 A C -0.632 176.914 177.584 -0.063 0.000 1.121 59 A CA -0.450 51.345 52.037 -0.403 0.000 0.743 59 A CB 1.135 19.503 19.000 -1.053 0.000 1.323 59 A HN 0.292 nan 8.150 nan 0.000 0.415 60 V N 1.503 121.254 119.914 -0.272 0.000 2.465 60 V HA 0.303 4.423 4.120 -0.000 0.000 0.279 60 V C -0.297 175.722 176.094 -0.126 0.000 1.045 60 V CA 0.023 62.224 62.300 -0.165 0.000 0.938 60 V CB 1.051 32.698 31.823 -0.294 0.000 0.986 60 V HN 0.608 nan 8.190 nan 0.000 0.467 61 I N 6.138 126.692 120.570 -0.026 0.000 2.312 61 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 61 I C -0.048 176.055 176.117 -0.023 0.000 1.008 61 I CA 0.197 61.475 61.300 -0.036 0.000 1.226 61 I CB 1.063 39.067 38.000 0.006 0.000 1.371 61 I HN 0.537 nan 8.210 nan 0.000 0.468 62 M N 6.593 126.162 119.600 -0.051 0.000 2.530 62 M HA 0.602 5.082 4.480 -0.000 0.000 0.307 62 M C -1.202 175.167 176.300 0.114 0.000 1.161 62 M CA -0.479 54.845 55.300 0.040 0.000 0.903 62 M CB 2.253 34.896 32.600 0.072 0.000 1.711 62 M HN 0.505 nan 8.290 nan 0.000 0.451 63 R N 3.589 124.214 120.500 0.209 0.000 2.771 63 R HA 0.789 5.129 4.340 -0.000 0.000 0.274 63 R C -1.283 175.139 176.300 0.203 0.000 0.987 63 R CA -0.872 55.372 56.100 0.239 0.000 0.908 63 R CB 2.454 32.820 30.300 0.110 0.000 1.213 63 R HN 0.798 nan 8.270 nan 0.000 0.468 64 I N -2.278 118.377 120.570 0.141 0.000 2.865 64 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 64 I C 0.330 176.440 176.117 -0.012 0.000 1.140 64 I CA -1.204 60.087 61.300 -0.015 0.000 1.021 64 I CB 2.774 40.652 38.000 -0.204 0.000 1.233 64 I HN 0.492 nan 8.210 nan 0.000 0.427 65 R N 0.785 121.263 120.500 -0.036 0.000 2.119 65 R HA 0.204 4.544 4.340 -0.000 0.000 0.222 65 R C -0.329 175.932 176.300 -0.066 0.000 1.088 65 R CA 0.743 56.819 56.100 -0.039 0.000 0.984 65 R CB 0.131 30.409 30.300 -0.038 0.000 0.884 65 R HN 0.601 nan 8.270 nan 0.000 0.447 66 E N 0.421 120.572 120.200 -0.082 0.000 2.302 66 E HA 0.306 4.656 4.350 -0.000 0.000 0.263 66 E C -2.631 173.907 176.600 -0.103 0.000 0.897 66 E CA -2.244 54.092 56.400 -0.107 0.000 0.809 66 E CB 2.198 31.842 29.700 -0.093 0.000 1.270 66 E HN -0.083 nan 8.360 nan 0.000 0.410 67 P HA 0.115 nan 4.420 nan 0.000 0.278 67 P C -0.218 177.026 177.300 -0.093 0.000 1.238 67 P CA -0.440 62.549 63.100 -0.186 0.000 0.794 67 P CB 0.787 32.363 31.700 -0.206 0.000 0.955 68 K N 2.608 122.946 120.400 -0.103 0.000 2.395 68 K HA 0.189 4.509 4.320 -0.000 0.000 0.283 68 K C -0.327 176.285 176.600 0.021 0.000 1.068 68 K CA 0.629 56.894 56.287 -0.036 0.000 1.039 68 K CB -0.605 31.866 32.500 -0.049 0.000 0.924 68 K HN 0.654 nan 8.250 nan 0.000 0.468 69 T N -0.122 114.484 114.554 0.087 0.000 2.739 69 T HA 0.341 4.691 4.350 -0.000 0.000 0.303 69 T C -0.770 174.035 174.700 0.176 0.000 1.389 69 T CA -0.946 61.239 62.100 0.142 0.000 1.001 69 T CB 1.791 70.800 68.868 0.234 0.000 1.436 69 T HN 0.272 nan 8.240 nan 0.000 0.500 70 T N 0.978 115.594 114.554 0.104 0.000 2.848 70 T HA 0.802 5.152 4.350 -0.000 0.000 0.285 70 T C -0.522 174.099 174.700 -0.132 0.000 0.995 70 T CA -0.542 61.570 62.100 0.019 0.000 0.970 70 T CB 1.371 70.238 68.868 -0.002 0.000 0.976 70 T HN 1.108 nan 8.240 nan 0.000 0.441 71 A N 3.128 125.719 122.820 -0.381 0.000 2.356 71 A HA 0.897 5.217 4.320 -0.000 0.000 0.323 71 A C -1.012 176.388 177.584 -0.306 0.000 1.119 71 A CA -0.758 50.965 52.037 -0.524 0.000 0.790 71 A CB 0.848 19.089 19.000 -1.266 0.000 1.273 71 A HN 0.816 nan 8.150 nan 0.000 0.452 72 L N 2.633 123.731 121.223 -0.208 0.000 2.316 72 L HA 0.466 4.806 4.340 -0.000 0.000 0.280 72 L C -0.984 175.654 176.870 -0.387 0.000 1.006 72 L CA -0.102 54.592 54.840 -0.243 0.000 0.836 72 L CB 1.238 43.287 42.059 -0.017 0.000 1.221 72 L HN 0.569 nan 8.230 nan 0.000 0.418 73 I N 3.149 123.426 120.570 -0.489 0.000 2.321 73 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 73 I C -0.584 175.183 176.117 -0.584 0.000 0.998 73 I CA -0.270 60.797 61.300 -0.389 0.000 1.227 73 I CB 1.045 38.887 38.000 -0.264 0.000 1.368 73 I HN 0.321 nan 8.210 nan 0.000 0.466 74 F N 3.270 123.148 119.950 -0.120 0.000 2.458 74 F HA 0.465 4.992 4.527 -0.000 0.000 0.330 74 F C 1.343 177.054 175.800 -0.148 0.000 1.082 74 F CA -0.582 57.338 58.000 -0.134 0.000 0.995 74 F CB 1.602 40.532 39.000 -0.116 0.000 1.170 74 F HN 0.510 nan 8.300 nan 0.000 0.478 75 A N 0.719 123.557 122.820 0.030 0.000 2.024 75 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 75 A C 2.159 179.735 177.584 -0.013 0.000 1.164 75 A CA 2.066 54.082 52.037 -0.036 0.000 0.643 75 A CB -1.161 17.828 19.000 -0.017 0.000 0.806 75 A HN 0.782 nan 8.150 nan 0.000 0.451 76 S N -2.014 113.702 115.700 0.028 0.000 2.474 76 S HA 0.275 4.745 4.470 -0.000 0.000 0.235 76 S C 1.597 176.196 174.600 -0.001 0.000 0.997 76 S CA 1.293 59.495 58.200 0.003 0.000 0.949 76 S CB -0.421 62.768 63.200 -0.019 0.000 0.766 76 S HN 1.934 nan 8.310 nan 0.000 0.517 77 G N 0.618 109.421 108.800 0.005 0.000 2.194 77 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 77 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 77 G C 0.051 174.964 174.900 0.020 0.000 0.987 77 G CA -0.002 45.092 45.100 -0.011 0.000 0.635 77 G HN 0.483 nan 8.290 nan 0.000 0.520 78 K N 0.194 120.625 120.400 0.052 0.000 2.258 78 K HA 0.625 4.945 4.320 -0.000 0.000 0.264 78 K C 0.192 176.905 176.600 0.189 0.000 1.007 78 K CA -0.013 56.309 56.287 0.059 0.000 0.941 78 K CB 1.386 33.869 32.500 -0.028 0.000 0.966 78 K HN 0.508 nan 8.250 nan 0.000 0.480 79 M N 1.003 120.684 119.600 0.135 0.000 2.371 79 M HA 0.257 4.737 4.480 -0.000 0.000 0.287 79 M C -1.838 174.533 176.300 0.118 0.000 1.149 79 M CA -0.730 54.658 55.300 0.147 0.000 0.929 79 M CB 2.001 34.639 32.600 0.064 0.000 1.683 79 M HN 0.201 nan 8.290 nan 0.000 0.470 80 V N 3.562 123.566 119.914 0.149 0.000 2.495 80 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 80 V C -0.927 175.185 176.094 0.031 0.000 1.031 80 V CA -0.699 61.662 62.300 0.102 0.000 0.871 80 V CB 1.551 33.481 31.823 0.178 0.000 0.988 80 V HN 0.976 nan 8.190 nan 0.000 0.432 81 C N 5.486 124.816 119.300 0.050 0.000 2.322 81 C HA 0.888 5.348 4.460 -0.000 0.000 0.324 81 C C 0.464 175.501 174.990 0.078 0.000 1.284 81 C CA 0.036 59.092 59.018 0.063 0.000 1.606 81 C CB 0.346 28.207 27.740 0.203 0.000 2.251 81 C HN 1.080 nan 8.230 nan 0.000 0.502 82 T N 1.732 116.321 114.554 0.059 0.000 2.916 82 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 82 T C 0.758 175.500 174.700 0.070 0.000 1.055 82 T CA 0.349 62.483 62.100 0.056 0.000 1.009 82 T CB 1.445 70.328 68.868 0.025 0.000 1.118 82 T HN 2.157 nan 8.240 nan 0.000 0.497 83 G N 0.488 109.326 108.800 0.062 0.000 2.258 83 G HA2 0.043 4.003 3.960 -0.000 0.000 0.233 83 G HA3 0.043 4.003 3.960 -0.000 0.000 0.233 83 G C 0.534 175.473 174.900 0.065 0.000 1.006 83 G CA -0.004 45.129 45.100 0.056 0.000 0.620 83 G HN 1.606 nan 8.290 nan 0.000 0.511 84 A N 0.186 123.067 122.820 0.102 0.000 2.448 84 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 84 A C 1.286 178.948 177.584 0.129 0.000 1.080 84 A CA 1.006 53.117 52.037 0.125 0.000 0.779 84 A CB 0.314 19.439 19.000 0.209 0.000 1.026 84 A HN 0.181 nan 8.150 nan 0.000 0.499 85 K N 0.109 120.607 120.400 0.164 0.000 2.374 85 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 85 K C 0.194 176.931 176.600 0.227 0.000 1.023 85 K CA 0.955 57.345 56.287 0.172 0.000 1.103 85 K CB -0.200 32.384 32.500 0.140 0.000 0.848 85 K HN 0.866 nan 8.250 nan 0.000 0.528 86 S N -1.442 114.423 115.700 0.276 0.000 2.587 86 S HA 0.297 4.767 4.470 -0.000 0.000 0.269 86 S C 0.324 175.019 174.600 0.157 0.000 1.154 86 S CA -0.741 57.562 58.200 0.171 0.000 0.824 86 S CB 1.357 64.609 63.200 0.087 0.000 1.118 86 S HN -0.104 nan 8.310 nan 0.000 0.462 87 E N 1.077 121.340 120.200 0.104 0.000 2.077 87 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 87 E C 0.960 177.639 176.600 0.131 0.000 0.989 87 E CA 1.895 58.383 56.400 0.147 0.000 0.800 87 E CB -0.206 29.566 29.700 0.119 0.000 0.746 87 E HN 0.644 nan 8.360 nan 0.000 0.452 88 D N -0.228 120.169 120.400 -0.005 0.000 2.084 88 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 88 D C 1.639 177.915 176.300 -0.039 0.000 0.990 88 D CA 0.878 54.815 54.000 -0.105 0.000 0.826 88 D CB -0.307 40.327 40.800 -0.277 0.000 0.971 88 D HN 0.095 nan 8.370 nan 0.000 0.453 89 F N 0.959 120.935 119.950 0.043 0.000 2.161 89 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 89 F C 2.758 178.604 175.800 0.077 0.000 1.089 89 F CA 0.650 58.676 58.000 0.042 0.000 1.282 89 F CB -0.999 38.028 39.000 0.044 0.000 1.010 89 F HN -0.099 nan 8.300 nan 0.000 0.485 90 S N -0.396 115.495 115.700 0.318 0.000 2.356 90 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 90 S C 2.256 177.046 174.600 0.316 0.000 1.032 90 S CA 1.502 59.896 58.200 0.323 0.000 1.005 90 S CB -0.265 63.145 63.200 0.351 0.000 0.867 90 S HN 0.379 nan 8.310 nan 0.000 0.449 91 K N -0.010 120.478 120.400 0.147 0.000 2.097 91 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 91 K C 2.271 178.806 176.600 -0.109 0.000 1.050 91 K CA 1.283 57.401 56.287 -0.282 0.000 0.938 91 K CB -0.200 31.877 32.500 -0.704 0.000 0.718 91 K HN 0.392 nan 8.250 nan 0.000 0.442 92 M N 0.134 119.720 119.600 -0.023 0.000 2.065 92 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 92 M C 2.289 178.596 176.300 0.012 0.000 1.069 92 M CA 1.872 57.162 55.300 -0.016 0.000 1.110 92 M CB -0.252 32.400 32.600 0.087 0.000 1.328 92 M HN 0.310 nan 8.290 nan 0.000 0.405 93 A N 0.134 123.017 122.820 0.106 0.000 1.883 93 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 93 A C 2.307 180.031 177.584 0.233 0.000 1.186 93 A CA 2.042 54.145 52.037 0.111 0.000 0.624 93 A CB -1.103 18.037 19.000 0.233 0.000 0.822 93 A HN 0.543 nan 8.150 nan 0.000 0.444 94 A N -0.386 122.658 122.820 0.373 0.000 1.940 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 94 A C 2.219 180.068 177.584 0.441 0.000 1.176 94 A CA 1.778 54.146 52.037 0.552 0.000 0.631 94 A CB -0.429 18.992 19.000 0.702 0.000 0.814 94 A HN 0.535 nan 8.150 nan 0.000 0.446 95 R N -0.237 120.281 120.500 0.030 0.000 2.115 95 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 95 R C 2.149 178.381 176.300 -0.113 0.000 1.111 95 R CA 1.576 57.486 56.100 -0.317 0.000 0.976 95 R CB -0.168 29.826 30.300 -0.510 0.000 0.870 95 R HN 0.538 nan 8.270 nan 0.000 0.445 96 K N -0.737 119.606 120.400 -0.095 0.000 2.057 96 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 96 K C 1.798 178.319 176.600 -0.132 0.000 1.050 96 K CA 1.392 57.585 56.287 -0.157 0.000 0.935 96 K CB -0.138 32.204 32.500 -0.264 0.000 0.715 96 K HN 0.171 nan 8.250 nan 0.000 0.439 97 Y N 0.994 121.331 120.300 0.061 0.000 2.181 97 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 97 Y C 2.513 178.458 175.900 0.076 0.000 1.146 97 Y CA 1.114 59.254 58.100 0.066 0.000 1.164 97 Y CB -0.657 37.854 38.460 0.084 0.000 0.982 97 Y HN 0.080 nan 8.280 nan 0.000 0.515 98 A N -0.028 122.952 122.820 0.266 0.000 1.940 98 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 98 A C 2.215 179.878 177.584 0.132 0.000 1.176 98 A CA 2.015 54.185 52.037 0.223 0.000 0.631 98 A CB -0.527 18.660 19.000 0.312 0.000 0.814 98 A HN 0.299 nan 8.150 nan 0.000 0.446 99 R N 0.118 120.661 120.500 0.072 0.000 2.119 99 R HA 0.123 4.463 4.340 -0.000 0.000 0.222 99 R C 1.743 178.074 176.300 0.052 0.000 1.088 99 R CA 1.231 57.354 56.100 0.038 0.000 0.984 99 R CB -0.744 29.548 30.300 -0.013 0.000 0.884 99 R HN 0.575 nan 8.270 nan 0.000 0.447 100 I N -0.232 120.372 120.570 0.055 0.000 2.179 100 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 100 I C 1.918 178.096 176.117 0.102 0.000 1.088 100 I CA 1.302 62.640 61.300 0.064 0.000 1.357 100 I CB -0.264 37.782 38.000 0.075 0.000 1.051 100 I HN -0.035 nan 8.210 nan 0.000 0.409 101 V N 0.426 120.414 119.914 0.122 0.000 2.343 101 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 101 V C 2.417 178.646 176.094 0.225 0.000 1.051 101 V CA 1.783 64.170 62.300 0.144 0.000 1.036 101 V CB -0.813 31.053 31.823 0.072 0.000 0.654 101 V HN 0.476 nan 8.190 nan 0.000 0.451 102 Q N -0.052 119.845 119.800 0.162 0.000 2.061 102 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 102 Q C 2.355 178.420 176.000 0.108 0.000 0.984 102 Q CA 1.653 57.542 55.803 0.142 0.000 0.846 102 Q CB -0.255 28.538 28.738 0.093 0.000 0.902 102 Q HN 0.599 nan 8.270 nan 0.000 0.421 103 K N 0.470 120.920 120.400 0.083 0.000 2.283 103 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 103 K C 1.829 178.466 176.600 0.062 0.000 1.048 103 K CA 0.607 56.926 56.287 0.054 0.000 0.948 103 K CB -0.007 32.515 32.500 0.038 0.000 0.742 103 K HN 0.212 nan 8.250 nan 0.000 0.458 104 L N -0.126 121.170 121.223 0.122 0.000 2.551 104 L HA -0.031 4.309 4.340 -0.000 0.000 0.228 104 L C 0.990 177.883 176.870 0.037 0.000 1.153 104 L CA 0.626 55.554 54.840 0.147 0.000 0.851 104 L CB -0.137 42.095 42.059 0.288 0.000 0.959 104 L HN 0.487 nan 8.230 nan 0.000 0.451 105 G N -0.834 107.958 108.800 -0.013 0.000 2.138 105 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.193 105 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.193 105 G C -0.157 174.519 174.900 -0.374 0.000 0.998 105 G CA -0.649 44.320 45.100 -0.220 0.000 0.668 105 G HN 0.148 nan 8.290 nan 0.000 0.516 106 F N -0.218 119.740 119.950 0.015 0.000 2.522 106 F HA 0.583 5.110 4.527 0.000 0.000 0.324 106 F C -1.903 173.912 175.800 0.025 0.000 1.077 106 F CA -2.726 55.285 58.000 0.018 0.000 0.944 106 F CB 2.059 41.070 39.000 0.018 0.000 1.175 106 F HN -0.190 nan 8.300 nan 0.000 0.468 107 P HA 0.119 nan 4.420 nan 0.000 0.249 107 P C -0.513 176.866 177.300 0.131 0.000 1.686 107 P CA -0.060 63.116 63.100 0.128 0.000 0.873 107 P CB -0.395 31.363 31.700 0.096 0.000 1.828 108 A N 1.240 124.150 122.820 0.150 0.000 2.524 108 A HA 0.156 4.476 4.320 -0.000 0.000 0.250 108 A C 0.711 178.376 177.584 0.135 0.000 1.078 108 A CA 0.321 52.439 52.037 0.135 0.000 0.761 108 A CB 0.157 19.242 19.000 0.142 0.000 1.012 108 A HN 0.201 nan 8.150 nan 0.000 0.500 109 K N 0.346 120.829 120.400 0.139 0.000 2.651 109 K HA 0.668 4.988 4.320 -0.000 0.000 0.283 109 K C -1.150 175.613 176.600 0.271 0.000 1.018 109 K CA -0.378 56.006 56.287 0.161 0.000 1.127 109 K CB 0.744 33.313 32.500 0.115 0.000 1.501 109 K HN 0.540 nan 8.250 nan 0.000 0.608 110 F N 1.494 121.479 119.950 0.058 0.000 2.946 110 F HA 0.260 4.787 4.527 -0.000 0.000 0.375 110 F C -1.206 174.645 175.800 0.086 0.000 1.320 110 F CA -0.537 57.509 58.000 0.077 0.000 1.181 110 F CB 0.531 39.566 39.000 0.058 0.000 2.051 110 F HN 0.119 nan 8.300 nan 0.000 0.622 111 K N 2.637 123.014 120.400 -0.038 0.000 2.143 111 K HA 0.253 4.573 4.320 -0.000 0.000 0.272 111 K C -0.138 176.407 176.600 -0.091 0.000 1.001 111 K CA -0.520 55.750 56.287 -0.027 0.000 0.915 111 K CB 0.809 33.306 32.500 -0.004 0.000 1.047 111 K HN 0.398 nan 8.250 nan 0.000 0.458 112 D N 1.842 122.227 120.400 -0.025 0.000 2.692 112 D HA -0.244 4.396 4.640 -0.000 0.000 0.233 112 D C -0.289 175.973 176.300 -0.063 0.000 1.172 112 D CA 0.831 54.815 54.000 -0.028 0.000 0.636 112 D CB -1.307 39.465 40.800 -0.046 0.000 1.028 112 D HN 0.435 nan 8.370 nan 0.000 0.419 113 F N 1.350 121.184 119.950 -0.194 0.000 2.608 113 F HA 0.144 4.671 4.527 -0.000 0.000 0.380 113 F C 0.608 176.367 175.800 -0.068 0.000 1.083 113 F CA 0.366 58.243 58.000 -0.204 0.000 1.266 113 F CB 0.542 39.453 39.000 -0.148 0.000 1.076 113 F HN -0.053 nan 8.300 nan 0.000 0.574 114 K N 7.431 127.289 120.400 -0.904 0.000 2.513 114 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 114 K C -1.553 174.644 176.600 -0.672 0.000 0.939 114 K CA -0.892 55.034 56.287 -0.602 0.000 0.793 114 K CB 1.132 33.457 32.500 -0.291 0.000 1.241 114 K HN 0.525 nan 8.250 nan 0.000 0.431 115 I N 4.819 125.144 120.570 -0.409 0.000 2.452 115 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 115 I C 1.037 177.064 176.117 -0.151 0.000 1.079 115 I CA 0.363 61.530 61.300 -0.222 0.000 1.387 115 I CB 1.274 39.240 38.000 -0.055 0.000 1.404 115 I HN 0.763 nan 8.210 nan 0.000 0.522 116 Q N 4.005 123.730 119.800 -0.126 0.000 2.396 116 Q HA 0.142 4.482 4.340 -0.000 0.000 0.220 116 Q C 0.134 176.105 176.000 -0.049 0.000 0.900 116 Q CA 0.404 56.155 55.803 -0.087 0.000 0.925 116 Q CB 0.520 29.206 28.738 -0.087 0.000 1.065 116 Q HN 0.677 nan 8.270 nan 0.000 0.535 117 N N -0.216 118.464 118.700 -0.034 0.000 2.516 117 N HA 0.356 5.096 4.740 -0.000 0.000 0.268 117 N C -1.935 173.573 175.510 -0.004 0.000 1.096 117 N CA -0.235 52.805 53.050 -0.016 0.000 0.954 117 N CB 1.399 39.881 38.487 -0.009 0.000 1.676 117 N HN -0.112 nan 8.380 nan 0.000 0.490 118 I N 2.174 122.740 120.570 -0.005 0.000 2.498 118 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 118 I C -0.652 175.466 176.117 0.002 0.000 1.032 118 I CA -1.083 60.215 61.300 -0.003 0.000 1.073 118 I CB 2.080 40.064 38.000 -0.028 0.000 1.251 118 I HN 0.176 nan 8.210 nan 0.000 0.426 119 V N 4.720 124.642 119.914 0.014 0.000 2.459 119 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 119 V C 0.363 176.469 176.094 0.020 0.000 1.029 119 V CA -0.366 61.947 62.300 0.022 0.000 0.874 119 V CB 1.501 33.341 31.823 0.028 0.000 0.985 119 V HN 0.924 nan 8.190 nan 0.000 0.438 120 G N 2.538 111.351 108.800 0.022 0.000 2.658 120 G HA2 0.833 4.793 3.960 -0.000 0.000 0.292 120 G HA3 0.833 4.793 3.960 -0.000 0.000 0.292 120 G C -0.861 174.049 174.900 0.015 0.000 1.320 120 G CA -0.265 44.845 45.100 0.018 0.000 0.933 120 G HN 1.014 nan 8.290 nan 0.000 0.476 121 S N -2.118 113.574 115.700 -0.014 0.000 2.570 121 S HA 0.804 5.274 4.470 -0.000 0.000 0.270 121 S C -0.304 174.229 174.600 -0.111 0.000 1.149 121 S CA -0.205 57.974 58.200 -0.034 0.000 0.837 121 S CB 1.157 64.351 63.200 -0.010 0.000 1.124 121 S HN 2.129 nan 8.310 nan 0.000 0.465 122 C N -0.346 118.862 119.300 -0.153 0.000 3.293 122 C HA 0.908 5.368 4.460 -0.000 0.000 0.362 122 C C -1.993 172.894 174.990 -0.172 0.000 1.539 122 C CA -0.648 58.227 59.018 -0.238 0.000 1.201 122 C CB 0.707 28.146 27.740 -0.502 0.000 1.770 122 C HN 1.008 nan 8.230 nan 0.000 0.440 123 D N -0.087 120.207 120.400 -0.177 0.000 2.788 123 D HA 0.474 5.114 4.640 -0.000 0.000 0.247 123 D C 0.657 176.895 176.300 -0.103 0.000 1.236 123 D CA -0.308 53.626 54.000 -0.110 0.000 0.898 123 D CB 2.164 42.913 40.800 -0.084 0.000 1.401 123 D HN 1.092 nan 8.370 nan 0.000 0.549 124 V N 1.103 120.949 119.914 -0.114 0.000 3.461 124 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 124 V C 0.816 176.805 176.094 -0.175 0.000 1.186 124 V CA 0.113 62.339 62.300 -0.123 0.000 1.154 124 V CB -0.722 30.899 31.823 -0.335 0.000 0.802 124 V HN 0.613 nan 8.190 nan 0.000 0.474 125 K N 0.029 120.351 120.400 -0.129 0.000 3.281 125 K HA -0.200 4.120 4.320 -0.000 0.000 0.295 125 K C -0.348 176.331 176.600 0.132 0.000 1.233 125 K CA 1.478 57.773 56.287 0.014 0.000 0.866 125 K CB -2.588 29.970 32.500 0.096 0.000 1.265 125 K HN 0.955 nan 8.250 nan 0.000 0.482 126 F N -1.924 118.079 119.950 0.089 0.000 2.615 126 F HA 0.640 5.167 4.527 0.000 0.000 0.312 126 F C -2.844 172.997 175.800 0.068 0.000 1.119 126 F CA -2.736 55.304 58.000 0.066 0.000 0.979 126 F CB 1.397 40.430 39.000 0.054 0.000 1.266 126 F HN -0.273 nan 8.300 nan 0.000 0.444 127 P HA 0.354 nan 4.420 nan 0.000 0.272 127 P C -0.715 176.739 177.300 0.257 0.000 1.230 127 P CA 0.025 63.231 63.100 0.177 0.000 0.788 127 P CB 1.741 33.522 31.700 0.135 0.000 0.949 128 I N 1.665 122.333 120.570 0.163 0.000 2.465 128 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 128 I C 0.904 177.078 176.117 0.095 0.000 1.014 128 I CA -0.952 60.452 61.300 0.173 0.000 1.093 128 I CB 2.141 40.216 38.000 0.124 0.000 1.267 128 I HN 0.099 nan 8.210 nan 0.000 0.431 129 R N 5.685 126.258 120.500 0.121 0.000 2.612 129 R HA 0.248 4.588 4.340 -0.000 0.000 0.273 129 R C 0.929 177.203 176.300 -0.044 0.000 1.376 129 R CA -0.165 55.972 56.100 0.063 0.000 1.171 129 R CB 0.205 30.577 30.300 0.120 0.000 1.151 129 R HN 0.681 nan 8.270 nan 0.000 0.560 130 L N 1.147 122.266 121.223 -0.174 0.000 2.042 130 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 130 L C 2.416 179.040 176.870 -0.409 0.000 1.076 130 L CA 1.493 56.072 54.840 -0.435 0.000 0.749 130 L CB -0.326 41.196 42.059 -0.895 0.000 0.893 130 L HN 0.612 nan 8.230 nan 0.000 0.432 131 E N 0.380 120.466 120.200 -0.190 0.000 2.085 131 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 131 E C 2.164 178.737 176.600 -0.044 0.000 0.994 131 E CA 1.272 57.680 56.400 0.014 0.000 0.801 131 E CB -0.142 29.614 29.700 0.093 0.000 0.743 131 E HN 0.495 nan 8.360 nan 0.000 0.453 132 G N 1.039 109.774 108.800 -0.108 0.000 2.422 132 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 132 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 132 G C 1.467 176.050 174.900 -0.529 0.000 1.140 132 G CA 0.652 45.655 45.100 -0.162 0.000 0.775 132 G HN 0.275 nan 8.290 nan 0.000 0.545 133 L N 1.454 122.247 121.223 -0.715 0.000 2.027 133 L HA 0.221 4.561 4.340 -0.000 0.000 0.206 133 L C 2.985 179.724 176.870 -0.219 0.000 1.074 133 L CA 2.184 56.527 54.840 -0.828 0.000 0.745 133 L CB -0.887 40.884 42.059 -0.481 0.000 0.898 133 L HN 0.203 nan 8.230 nan 0.000 0.433 134 A N -1.434 121.330 122.820 -0.093 0.000 1.902 134 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 134 A C 2.330 179.991 177.584 0.128 0.000 1.181 134 A CA 1.845 53.922 52.037 0.066 0.000 0.623 134 A CB -1.234 17.839 19.000 0.121 0.000 0.818 134 A HN 0.654 nan 8.150 nan 0.000 0.443 135 Y N 1.825 122.109 120.300 -0.026 0.000 2.181 135 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 135 Y C 2.730 178.629 175.900 -0.001 0.000 1.146 135 Y CA 2.126 60.223 58.100 -0.006 0.000 1.164 135 Y CB -0.180 38.276 38.460 -0.006 0.000 0.982 135 Y HN 0.401 nan 8.280 nan 0.000 0.515 136 S N -1.964 113.822 115.700 0.143 0.000 2.562 136 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 136 S C 0.636 175.153 174.600 -0.138 0.000 0.975 136 S CA 0.508 58.731 58.200 0.038 0.000 0.918 136 S CB -0.322 63.014 63.200 0.228 0.000 0.772 136 S HN 0.587 nan 8.310 nan 0.000 0.531 137 H N 0.173 119.283 119.070 0.067 0.000 2.651 137 H HA 0.514 5.070 4.556 -0.000 0.000 0.241 137 H C 1.513 176.887 175.328 0.077 0.000 1.225 137 H CA 0.178 56.340 56.048 0.190 0.000 0.942 137 H CB 0.486 30.434 29.762 0.310 0.000 1.996 137 H HN 0.437 nan 8.280 nan 0.000 0.600 138 A N 1.151 123.980 122.820 0.015 0.000 1.958 138 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 138 A C 2.427 179.918 177.584 -0.155 0.000 1.178 138 A CA 1.908 53.907 52.037 -0.063 0.000 0.642 138 A CB -0.362 18.569 19.000 -0.116 0.000 0.816 138 A HN 0.462 nan 8.150 nan 0.000 0.453 139 A N -2.488 120.151 122.820 -0.301 0.000 2.209 139 A HA 0.314 4.634 4.320 -0.000 0.000 0.212 139 A C 1.444 178.545 177.584 -0.804 0.000 1.158 139 A CA 1.056 52.755 52.037 -0.563 0.000 0.742 139 A CB -0.462 18.101 19.000 -0.728 0.000 0.790 139 A HN 0.512 nan 8.150 nan 0.000 0.472 140 F N -1.201 118.616 119.950 -0.223 0.000 2.778 140 F HA 0.230 4.757 4.527 0.000 0.000 0.314 140 F C 0.985 176.505 175.800 -0.467 0.000 1.073 140 F CA -0.102 57.626 58.000 -0.454 0.000 1.218 140 F CB -0.009 38.428 39.000 -0.939 0.000 1.037 140 F HN -0.110 nan 8.300 nan 0.000 0.594 141 S N -0.153 115.476 115.700 -0.119 0.000 2.646 141 S HA 0.539 5.009 4.470 -0.000 0.000 0.276 141 S C -0.057 174.553 174.600 0.016 0.000 1.222 141 S CA -0.578 57.606 58.200 -0.027 0.000 1.014 141 S CB 1.611 64.849 63.200 0.062 0.000 0.991 141 S HN 0.043 nan 8.310 nan 0.000 0.533 142 S N 1.694 117.441 115.700 0.078 0.000 2.609 142 S HA 0.423 4.893 4.470 -0.000 0.000 0.250 142 S C -2.034 172.683 174.600 0.195 0.000 1.112 142 S CA -0.536 57.721 58.200 0.095 0.000 1.102 142 S CB 0.344 63.580 63.200 0.061 0.000 1.124 142 S HN 0.645 nan 8.310 nan 0.000 0.460 143 Y N 3.938 124.256 120.300 0.031 0.000 2.402 143 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 143 Y C -0.932 174.988 175.900 0.034 0.000 1.009 143 Y CA -0.937 57.183 58.100 0.033 0.000 1.278 143 Y CB 1.199 39.669 38.460 0.017 0.000 1.105 143 Y HN 0.568 nan 8.280 nan 0.000 0.476 144 E N 8.336 128.378 120.200 -0.262 0.000 2.795 144 E HA 0.228 4.578 4.350 -0.000 0.000 0.226 144 E C -2.238 174.170 176.600 -0.321 0.000 1.088 144 E CA -1.916 54.318 56.400 -0.277 0.000 0.812 144 E CB 1.291 30.942 29.700 -0.082 0.000 1.328 144 E HN 0.481 nan 8.360 nan 0.000 0.410 145 P HA -0.172 nan 4.420 nan 0.000 0.220 145 P C 0.762 177.974 177.300 -0.147 0.000 1.144 145 P CA 1.101 63.986 63.100 -0.358 0.000 0.800 145 P CB 0.594 32.060 31.700 -0.390 0.000 0.772 146 E N -0.797 119.330 120.200 -0.121 0.000 2.274 146 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 146 E C 2.049 178.644 176.600 -0.009 0.000 0.996 146 E CA 0.556 56.925 56.400 -0.052 0.000 0.840 146 E CB -0.212 29.459 29.700 -0.048 0.000 0.772 146 E HN 0.318 nan 8.360 nan 0.000 0.491 147 L N -0.950 120.277 121.223 0.007 0.000 2.265 147 L HA 0.196 4.536 4.340 -0.000 0.000 0.195 147 L C 0.444 177.422 176.870 0.180 0.000 1.083 147 L CA 0.150 55.034 54.840 0.074 0.000 0.798 147 L CB 0.260 42.360 42.059 0.069 0.000 0.989 147 L HN 0.014 nan 8.230 nan 0.000 0.472 148 F N 1.140 121.090 119.950 -0.000 0.000 2.569 148 F HA 0.434 4.961 4.527 0.000 0.000 0.312 148 F C -2.086 173.761 175.800 0.078 0.000 1.109 148 F CA -2.647 55.385 58.000 0.053 0.000 0.919 148 F CB 1.700 40.739 39.000 0.065 0.000 1.211 148 F HN -0.251 nan 8.300 nan 0.000 0.446 149 P HA 0.098 nan 4.420 nan 0.000 0.230 149 P C 0.367 177.509 177.300 -0.263 0.000 1.158 149 P CA 0.668 63.571 63.100 -0.328 0.000 0.769 149 P CB 0.260 31.835 31.700 -0.209 0.000 0.807 150 G N 0.149 108.512 108.800 -0.729 0.000 2.434 150 G HA2 0.506 4.466 3.960 -0.000 0.000 0.330 150 G HA3 0.506 4.466 3.960 -0.000 0.000 0.330 150 G C -1.359 173.529 174.900 -0.020 0.000 1.155 150 G CA -0.704 44.042 45.100 -0.591 0.000 0.917 150 G HN 0.189 nan 8.290 nan 0.000 0.493 151 L N 1.535 122.669 121.223 -0.147 0.000 2.305 151 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 151 L C -0.514 176.393 176.870 0.063 0.000 1.085 151 L CA -0.962 53.902 54.840 0.039 0.000 0.813 151 L CB 0.681 42.629 42.059 -0.184 0.000 1.157 151 L HN 0.186 nan 8.230 nan 0.000 0.436 152 I N 5.693 126.350 120.570 0.146 0.000 2.304 152 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 152 I C -0.649 175.552 176.117 0.141 0.000 1.018 152 I CA -0.187 61.190 61.300 0.128 0.000 1.260 152 I CB 0.562 38.621 38.000 0.099 0.000 1.390 152 I HN 0.514 nan 8.210 nan 0.000 0.475 153 Y N 6.664 126.998 120.300 0.056 0.000 2.356 153 Y HA 0.400 4.950 4.550 0.000 0.000 0.334 153 Y C 0.296 176.258 175.900 0.103 0.000 0.958 153 Y CA -0.641 57.508 58.100 0.083 0.000 1.196 153 Y CB 0.825 39.304 38.460 0.032 0.000 1.137 153 Y HN 0.434 nan 8.280 nan 0.000 0.485 154 R N 6.980 127.495 120.500 0.025 0.000 2.408 154 R HA 0.244 4.584 4.340 -0.000 0.000 0.308 154 R C -0.368 176.066 176.300 0.224 0.000 1.210 154 R CA -0.369 55.803 56.100 0.120 0.000 1.115 154 R CB 0.566 30.901 30.300 0.057 0.000 1.127 154 R HN 0.707 nan 8.270 nan 0.000 0.523 155 M N 2.745 122.532 119.600 0.312 0.000 2.217 155 M HA 0.068 4.548 4.480 -0.000 0.000 0.354 155 M C 0.589 177.012 176.300 0.205 0.000 1.225 155 M CA 0.497 55.971 55.300 0.291 0.000 1.137 155 M CB 0.814 33.559 32.600 0.240 0.000 1.576 155 M HN 0.378 nan 8.290 nan 0.000 0.461 156 K N 2.563 123.090 120.400 0.211 0.000 2.242 156 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 156 K C -0.578 176.087 176.600 0.108 0.000 1.050 156 K CA 0.472 56.860 56.287 0.167 0.000 0.981 156 K CB 0.687 33.316 32.500 0.215 0.000 0.795 156 K HN 0.510 nan 8.250 nan 0.000 0.477 157 V N 4.125 124.093 119.914 0.090 0.000 2.445 157 V HA 0.207 4.327 4.120 -0.000 0.000 0.283 157 V C -2.454 173.667 176.094 0.044 0.000 1.014 157 V CA -1.748 60.588 62.300 0.059 0.000 0.852 157 V CB 1.441 33.295 31.823 0.052 0.000 1.021 157 V HN 0.088 nan 8.190 nan 0.000 0.435 158 P HA 0.215 nan 4.420 nan 0.000 0.276 158 P C -0.533 176.803 177.300 0.061 0.000 1.252 158 P CA -0.670 62.457 63.100 0.045 0.000 0.802 158 P CB 1.294 33.016 31.700 0.036 0.000 1.035 159 K N 1.908 122.342 120.400 0.055 0.000 2.095 159 K HA 0.195 4.515 4.320 -0.000 0.000 0.258 159 K C -0.455 176.183 176.600 0.064 0.000 1.120 159 K CA -0.020 56.306 56.287 0.065 0.000 1.026 159 K CB -0.513 32.017 32.500 0.049 0.000 1.256 159 K HN 0.334 nan 8.250 nan 0.000 0.360 160 I N 3.101 123.722 120.570 0.086 0.000 2.730 160 I HA 0.280 4.450 4.170 -0.000 0.000 0.298 160 I C -0.285 175.904 176.117 0.119 0.000 1.089 160 I CA -1.052 60.299 61.300 0.086 0.000 1.041 160 I CB 2.024 40.073 38.000 0.081 0.000 1.235 160 I HN 0.041 nan 8.210 nan 0.000 0.423 161 V N 5.887 125.864 119.914 0.106 0.000 2.398 161 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 161 V C -0.294 175.881 176.094 0.136 0.000 1.026 161 V CA -0.543 61.832 62.300 0.125 0.000 0.868 161 V CB 1.885 33.759 31.823 0.085 0.000 0.982 161 V HN 0.386 nan 8.190 nan 0.000 0.443 162 L N 6.055 127.384 121.223 0.177 0.000 2.329 162 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 162 L C -0.761 176.193 176.870 0.139 0.000 1.014 162 L CA -0.337 54.594 54.840 0.152 0.000 0.814 162 L CB 1.677 43.804 42.059 0.114 0.000 1.257 162 L HN 0.396 nan 8.230 nan 0.000 0.424 163 L N 4.761 126.063 121.223 0.131 0.000 2.277 163 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 163 L C -0.374 176.438 176.870 -0.097 0.000 1.028 163 L CA 0.136 55.008 54.840 0.055 0.000 0.835 163 L CB 0.758 42.978 42.059 0.269 0.000 1.215 163 L HN 0.392 nan 8.230 nan 0.000 0.425 164 I N 3.150 123.543 120.570 -0.294 0.000 2.359 164 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 164 I C -0.612 175.167 176.117 -0.563 0.000 0.987 164 I CA -0.371 60.785 61.300 -0.240 0.000 1.225 164 I CB 1.157 39.095 38.000 -0.104 0.000 1.366 164 I HN 0.306 nan 8.210 nan 0.000 0.466 165 F N 3.763 123.718 119.950 0.008 0.000 2.556 165 F HA 0.344 4.871 4.527 -0.000 0.000 0.327 165 F C 1.073 176.855 175.800 -0.029 0.000 1.059 165 F CA -0.746 57.242 58.000 -0.019 0.000 0.953 165 F CB 1.299 40.290 39.000 -0.016 0.000 1.227 165 F HN 0.088 nan 8.300 nan 0.000 0.478 166 V N 0.591 120.588 119.914 0.137 0.000 2.380 166 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 166 V C 2.136 178.284 176.094 0.090 0.000 1.063 166 V CA 2.431 64.780 62.300 0.082 0.000 1.055 166 V CB -0.984 30.887 31.823 0.079 0.000 0.657 166 V HN 0.916 nan 8.190 nan 0.000 0.455 167 S N 0.057 115.819 115.700 0.103 0.000 2.442 167 S HA 0.041 4.511 4.470 -0.000 0.000 0.236 167 S C 1.752 176.370 174.600 0.029 0.000 1.007 167 S CA 1.335 59.571 58.200 0.059 0.000 0.965 167 S CB 0.034 63.254 63.200 0.034 0.000 0.773 167 S HN 1.281 nan 8.310 nan 0.000 0.504 168 G N 0.315 109.135 108.800 0.032 0.000 2.184 168 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 168 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 168 G C -0.040 174.847 174.900 -0.021 0.000 0.995 168 G CA -0.138 44.919 45.100 -0.071 0.000 0.651 168 G HN 0.453 nan 8.290 nan 0.000 0.511 169 K N 0.712 121.147 120.400 0.058 0.000 2.237 169 K HA 0.590 4.910 4.320 -0.000 0.000 0.270 169 K C 0.168 176.894 176.600 0.210 0.000 1.015 169 K CA -0.069 56.257 56.287 0.066 0.000 0.949 169 K CB 1.267 33.761 32.500 -0.010 0.000 0.976 169 K HN 0.245 nan 8.250 nan 0.000 0.472 170 I N 2.182 122.844 120.570 0.153 0.000 2.569 170 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 170 I C -0.284 175.939 176.117 0.177 0.000 1.088 170 I CA -1.009 60.416 61.300 0.209 0.000 1.047 170 I CB 1.701 39.800 38.000 0.165 0.000 1.237 170 I HN 0.121 nan 8.210 nan 0.000 0.421 171 V N 6.717 126.782 119.914 0.253 0.000 2.513 171 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 171 V C -0.112 176.074 176.094 0.153 0.000 1.035 171 V CA -0.520 61.892 62.300 0.187 0.000 0.889 171 V CB 2.549 34.520 31.823 0.247 0.000 0.988 171 V HN 0.484 nan 8.190 nan 0.000 0.440 172 I N 3.461 124.096 120.570 0.108 0.000 2.447 172 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 172 I C -0.176 175.984 176.117 0.071 0.000 1.023 172 I CA -0.022 61.338 61.300 0.100 0.000 1.083 172 I CB 2.218 40.279 38.000 0.103 0.000 1.245 172 I HN 0.642 nan 8.210 nan 0.000 0.434 173 T N 3.023 117.618 114.554 0.069 0.000 2.883 173 T HA 0.693 5.043 4.350 -0.000 0.000 0.296 173 T C 0.440 175.162 174.700 0.038 0.000 1.117 173 T CA 0.314 62.442 62.100 0.046 0.000 1.006 173 T CB 1.725 70.620 68.868 0.046 0.000 1.191 173 T HN 0.975 nan 8.240 nan 0.000 0.508 174 G N 0.836 109.649 108.800 0.022 0.000 2.201 174 G HA2 0.098 4.058 3.960 -0.000 0.000 0.212 174 G HA3 0.098 4.058 3.960 -0.000 0.000 0.212 174 G C 0.312 175.216 174.900 0.006 0.000 0.994 174 G CA 0.119 45.228 45.100 0.017 0.000 0.644 174 G HN 1.242 nan 8.290 nan 0.000 0.508 175 A N 0.072 122.891 122.820 -0.002 0.000 2.354 175 A HA 0.747 5.067 4.320 -0.000 0.000 0.269 175 A C 1.033 178.602 177.584 -0.025 0.000 1.109 175 A CA 0.741 52.767 52.037 -0.017 0.000 0.800 175 A CB 0.563 19.539 19.000 -0.040 0.000 1.045 175 A HN 0.275 nan 8.150 nan 0.000 0.489 176 K N 0.443 120.827 120.400 -0.027 0.000 2.354 176 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 176 K C -0.440 176.142 176.600 -0.030 0.000 1.038 176 K CA 0.466 56.735 56.287 -0.030 0.000 1.052 176 K CB 0.198 32.681 32.500 -0.030 0.000 0.861 176 K HN 0.663 nan 8.250 nan 0.000 0.535 177 M N 0.308 119.885 119.600 -0.038 0.000 2.386 177 M HA 0.224 4.704 4.480 -0.000 0.000 0.293 177 M C 0.619 176.859 176.300 -0.100 0.000 1.120 177 M CA -0.439 54.835 55.300 -0.043 0.000 0.909 177 M CB 1.775 34.361 32.600 -0.023 0.000 1.661 177 M HN -0.017 nan 8.290 nan 0.000 0.452 178 R N 0.134 120.548 120.500 -0.143 0.000 2.159 178 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 178 R C 0.321 176.301 176.300 -0.532 0.000 1.131 178 R CA 1.745 57.631 56.100 -0.358 0.000 0.982 178 R CB -0.145 29.945 30.300 -0.349 0.000 0.868 178 R HN 0.474 nan 8.270 nan 0.000 0.453 179 D N 1.147 121.427 120.400 -0.201 0.000 2.218 179 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 179 D C 1.464 177.749 176.300 -0.026 0.000 0.976 179 D CA 1.195 55.175 54.000 -0.034 0.000 0.853 179 D CB -0.031 40.803 40.800 0.057 0.000 0.939 179 D HN 0.545 nan 8.370 nan 0.000 0.481 180 E N -0.269 119.893 120.200 -0.064 0.000 2.107 180 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 180 E C 1.943 178.534 176.600 -0.014 0.000 0.982 180 E CA 0.921 57.310 56.400 -0.019 0.000 0.809 180 E CB 0.037 29.726 29.700 -0.017 0.000 0.756 180 E HN 0.137 nan 8.360 nan 0.000 0.459 181 T N 0.565 115.056 114.554 -0.105 0.000 2.746 181 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 181 T C 1.408 176.170 174.700 0.104 0.000 1.039 181 T CA 1.171 63.231 62.100 -0.065 0.000 1.142 181 T CB -0.287 68.445 68.868 -0.228 0.000 0.866 181 T HN 0.174 nan 8.240 nan 0.000 0.444 182 Y N 1.387 121.752 120.300 0.108 0.000 2.200 182 Y HA 0.073 4.623 4.550 0.000 0.000 0.290 182 Y C 2.458 178.421 175.900 0.106 0.000 1.137 182 Y CA 0.358 58.541 58.100 0.137 0.000 1.163 182 Y CB -0.790 37.714 38.460 0.073 0.000 0.988 182 Y HN 0.046 nan 8.280 nan 0.000 0.518 183 K N 0.695 121.217 120.400 0.204 0.000 2.026 183 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 183 K C 2.261 178.909 176.600 0.080 0.000 1.048 183 K CA 1.388 57.737 56.287 0.104 0.000 0.929 183 K CB -0.697 31.841 32.500 0.064 0.000 0.713 183 K HN 0.162 nan 8.250 nan 0.000 0.439 184 A N 0.027 122.905 122.820 0.096 0.000 1.883 184 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 184 A C 2.218 179.849 177.584 0.078 0.000 1.186 184 A CA 1.760 53.840 52.037 0.073 0.000 0.624 184 A CB -0.998 18.057 19.000 0.092 0.000 0.822 184 A HN 0.455 nan 8.150 nan 0.000 0.444 185 F N 0.952 120.932 119.950 0.051 0.000 2.134 185 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 185 F C 2.202 178.034 175.800 0.054 0.000 1.097 185 F CA 1.996 60.026 58.000 0.049 0.000 1.264 185 F CB -0.137 38.908 39.000 0.075 0.000 1.001 185 F HN 0.233 nan 8.300 nan 0.000 0.479 186 E N 0.263 120.382 120.200 -0.136 0.000 2.204 186 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 186 E C 1.855 178.359 176.600 -0.159 0.000 0.989 186 E CA 0.843 57.131 56.400 -0.186 0.000 0.824 186 E CB -0.552 29.131 29.700 -0.030 0.000 0.756 186 E HN 0.455 nan 8.360 nan 0.000 0.477 187 N N 0.727 119.351 118.700 -0.126 0.000 2.171 187 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 187 N C 1.835 177.235 175.510 -0.184 0.000 1.021 187 N CA 0.502 53.481 53.050 -0.118 0.000 0.854 187 N CB -0.208 38.227 38.487 -0.087 0.000 0.994 187 N HN 0.118 nan 8.380 nan 0.000 0.426 188 I N 0.050 120.468 120.570 -0.253 0.000 2.617 188 I HA -0.135 4.035 4.170 -0.000 0.000 0.256 188 I C 1.846 177.827 176.117 -0.227 0.000 1.167 188 I CA 0.447 61.563 61.300 -0.307 0.000 1.469 188 I CB -0.252 37.545 38.000 -0.337 0.000 1.098 188 I HN 0.050 nan 8.210 nan 0.000 0.436 189 Y N 3.190 123.204 120.300 -0.476 0.000 2.053 189 Y HA -0.189 4.361 4.550 -0.000 0.000 0.277 189 Y C -0.672 175.142 175.900 -0.142 0.000 1.159 189 Y CA 1.974 59.839 58.100 -0.391 0.000 1.125 189 Y CB -1.970 36.117 38.460 -0.622 0.000 0.969 189 Y HN 0.214 nan 8.280 nan 0.000 0.492 190 P HA -0.096 nan 4.420 nan 0.000 0.226 190 P C 1.663 178.847 177.300 -0.194 0.000 1.153 190 P CA 1.427 64.376 63.100 -0.252 0.000 0.777 190 P CB 0.022 31.639 31.700 -0.139 0.000 0.794 191 V N 0.269 120.100 119.914 -0.138 0.000 2.346 191 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 191 V C 2.743 178.836 176.094 -0.002 0.000 1.037 191 V CA 1.264 63.529 62.300 -0.059 0.000 1.029 191 V CB -1.102 30.655 31.823 -0.110 0.000 0.663 191 V HN -0.001 nan 8.190 nan 0.000 0.454 192 L N 1.165 122.397 121.223 0.015 0.000 2.083 192 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 192 L C 2.735 179.696 176.870 0.152 0.000 1.083 192 L CA 1.864 56.812 54.840 0.180 0.000 0.752 192 L CB -0.932 41.257 42.059 0.216 0.000 0.899 192 L HN 0.561 nan 8.230 nan 0.000 0.433 193 S N -0.708 114.939 115.700 -0.089 0.000 2.419 193 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 193 S C 1.762 176.115 174.600 -0.412 0.000 1.019 193 S CA 1.420 59.374 58.200 -0.409 0.000 0.982 193 S CB -0.345 62.561 63.200 -0.489 0.000 0.789 193 S HN 0.503 nan 8.310 nan 0.000 0.490 194 E N -0.011 119.941 120.200 -0.412 0.000 2.274 194 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 194 E C -0.165 175.914 176.600 -0.868 0.000 0.996 194 E CA 0.594 56.597 56.400 -0.661 0.000 0.840 194 E CB 0.040 29.233 29.700 -0.845 0.000 0.772 194 E HN 0.704 nan 8.360 nan 0.000 0.491 195 F N 0.317 120.249 119.950 -0.029 0.000 2.850 195 F HA 0.303 4.830 4.527 0.000 0.000 0.329 195 F C 0.484 176.301 175.800 0.028 0.000 1.182 195 F CA -0.588 57.416 58.000 0.008 0.000 1.270 195 F CB 0.197 39.216 39.000 0.031 0.000 0.979 195 F HN -0.201 nan 8.300 nan 0.000 0.506 196 R N 1.599 122.111 120.500 0.020 0.000 2.694 196 R HA 0.196 4.536 4.340 -0.000 0.000 0.268 196 R C 0.282 176.620 176.300 0.063 0.000 1.061 196 R CA -0.094 56.024 56.100 0.030 0.000 1.133 196 R CB 0.731 30.838 30.300 -0.321 0.000 1.020 196 R HN 0.209 nan 8.270 nan 0.000 0.475 197 K N 0.000 120.466 120.400 0.110 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 197 K CA 0.000 56.334 56.287 0.079 0.000 0.838 197 K CB 0.000 32.555 32.500 0.092 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543