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 1qn8_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 LSEFRKI 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 0.000 176.097 176.094 0.005 0.000 1.182 12 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 12 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 13 D N 2.933 123.366 120.400 0.055 0.000 2.468 13 D HA 0.380 5.020 4.640 -0.000 0.000 0.218 13 D C 1.041 177.399 176.300 0.096 0.000 1.155 13 D CA -0.087 53.960 54.000 0.078 0.000 0.924 13 D CB 0.810 41.665 40.800 0.091 0.000 1.029 13 D HN 0.498 nan 8.370 nan 0.000 0.515 14 L N 2.043 123.297 121.223 0.052 0.000 2.450 14 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 14 L C 2.233 179.111 176.870 0.012 0.000 1.149 14 L CA 0.472 55.338 54.840 0.043 0.000 0.816 14 L CB -0.272 41.806 42.059 0.032 0.000 0.932 14 L HN 0.315 nan 8.230 nan 0.000 0.449 15 S N -0.100 115.599 115.700 -0.001 0.000 2.402 15 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 15 S C 1.886 176.443 174.600 -0.072 0.000 1.021 15 S CA 1.235 59.422 58.200 -0.023 0.000 0.974 15 S CB 0.121 63.313 63.200 -0.014 0.000 0.800 15 S HN 0.443 nan 8.310 nan 0.000 0.484 16 K N -0.716 119.598 120.400 -0.143 0.000 2.370 16 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 16 K C -0.168 176.045 176.600 -0.646 0.000 1.070 16 K CA 0.251 56.313 56.287 -0.376 0.000 0.998 16 K CB 0.352 32.566 32.500 -0.477 0.000 0.911 16 K HN 0.372 nan 8.250 nan 0.000 0.533 17 H N 0.224 119.253 119.070 -0.068 0.000 2.380 17 H HA 0.178 4.734 4.556 -0.000 0.000 0.231 17 H C -2.373 172.939 175.328 -0.027 0.000 1.415 17 H CA -1.871 54.136 56.048 -0.069 0.000 1.433 17 H CB 1.186 30.858 29.762 -0.150 0.000 1.544 17 H HN -0.078 nan 8.280 nan 0.000 0.503 18 P HA -0.217 nan 4.420 nan 0.000 0.217 18 P C 1.840 179.188 177.300 0.079 0.000 1.148 18 P CA 1.780 64.913 63.100 0.056 0.000 0.834 18 P CB 0.329 32.058 31.700 0.049 0.000 0.783 19 S N -2.234 113.508 115.700 0.071 0.000 2.453 19 S HA 0.099 4.569 4.470 -0.000 0.000 0.231 19 S C 1.830 176.426 174.600 -0.007 0.000 1.005 19 S CA 0.889 59.090 58.200 0.002 0.000 0.949 19 S CB -1.321 61.676 63.200 -0.338 0.000 0.774 19 S HN 0.305 nan 8.310 nan 0.000 0.510 20 G N 0.756 109.566 108.800 0.017 0.000 2.176 20 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 20 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 20 G C -0.044 174.815 174.900 -0.067 0.000 0.979 20 G CA 0.255 45.351 45.100 -0.007 0.000 0.641 20 G HN 0.598 nan 8.290 nan 0.000 0.530 21 I N 0.848 121.364 120.570 -0.090 0.000 2.433 21 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 21 I C -0.094 175.841 176.117 -0.302 0.000 1.001 21 I CA -1.263 59.923 61.300 -0.191 0.000 1.119 21 I CB 2.207 40.080 38.000 -0.211 0.000 1.289 21 I HN -0.120 nan 8.210 nan 0.000 0.438 22 V N 7.068 126.745 119.914 -0.396 0.000 2.378 22 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 22 V C -2.224 173.662 176.094 -0.346 0.000 1.016 22 V CA -1.811 60.182 62.300 -0.512 0.000 0.840 22 V CB 1.237 32.659 31.823 -0.667 0.000 0.994 22 V HN 0.582 nan 8.190 nan 0.000 0.431 23 P HA 0.143 nan 4.420 nan 0.000 0.266 23 P C -0.060 177.224 177.300 -0.027 0.000 1.195 23 P CA 0.286 63.283 63.100 -0.172 0.000 0.768 23 P CB 0.304 31.980 31.700 -0.041 0.000 0.838 24 T N 3.910 118.433 114.554 -0.051 0.000 2.771 24 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 24 T C 0.319 175.029 174.700 0.016 0.000 0.954 24 T CA -0.490 61.603 62.100 -0.011 0.000 1.045 24 T CB 0.115 68.965 68.868 -0.031 0.000 0.917 24 T HN 0.170 nan 8.240 nan 0.000 0.484 25 L N 3.813 125.061 121.223 0.041 0.000 2.410 25 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 25 L C 1.400 178.294 176.870 0.040 0.000 1.144 25 L CA -0.271 54.592 54.840 0.038 0.000 0.863 25 L CB 0.527 42.614 42.059 0.047 0.000 1.140 25 L HN 0.635 nan 8.230 nan 0.000 0.463 26 Q N 1.812 121.631 119.800 0.032 0.000 2.391 26 Q HA 0.182 4.522 4.340 -0.000 0.000 0.243 26 Q C -0.178 175.844 176.000 0.036 0.000 0.874 26 Q CA 0.243 56.063 55.803 0.029 0.000 0.950 26 Q CB 0.767 29.517 28.738 0.019 0.000 1.103 26 Q HN 0.689 nan 8.270 nan 0.000 0.544 27 N N -0.016 118.709 118.700 0.041 0.000 2.431 27 N HA 0.294 5.034 4.740 -0.000 0.000 0.275 27 N C -1.905 173.637 175.510 0.052 0.000 1.091 27 N CA -0.269 52.808 53.050 0.046 0.000 0.922 27 N CB 1.374 39.881 38.487 0.034 0.000 1.666 27 N HN -0.200 nan 8.380 nan 0.000 0.484 28 I N 2.601 123.213 120.570 0.070 0.000 2.498 28 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 28 I C -0.555 175.606 176.117 0.073 0.000 1.032 28 I CA -0.889 60.456 61.300 0.076 0.000 1.073 28 I CB 1.587 39.656 38.000 0.116 0.000 1.251 28 I HN 0.272 nan 8.210 nan 0.000 0.426 29 V N 5.241 125.182 119.914 0.044 0.000 2.417 29 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 29 V C 0.164 176.256 176.094 -0.003 0.000 1.024 29 V CA -0.322 61.995 62.300 0.029 0.000 0.861 29 V CB 1.790 33.618 31.823 0.009 0.000 0.985 29 V HN 0.959 nan 8.190 nan 0.000 0.436 30 S N 2.703 118.399 115.700 -0.006 0.000 2.627 30 S HA 0.919 5.389 4.470 -0.000 0.000 0.283 30 S C -0.478 174.030 174.600 -0.154 0.000 1.127 30 S CA -0.528 57.586 58.200 -0.144 0.000 0.863 30 S CB 2.411 65.547 63.200 -0.106 0.000 1.121 30 S HN 0.905 nan 8.310 nan 0.000 0.479 31 T N -1.813 112.552 114.554 -0.315 0.000 2.906 31 T HA 0.847 5.197 4.350 -0.000 0.000 0.295 31 T C -0.809 173.711 174.700 -0.300 0.000 1.075 31 T CA -0.799 61.173 62.100 -0.213 0.000 1.005 31 T CB 1.370 70.134 68.868 -0.173 0.000 1.136 31 T HN 1.485 nan 8.240 nan 0.000 0.498 32 V N 0.856 120.660 119.914 -0.182 0.000 3.178 32 V HA 0.682 4.802 4.120 -0.000 0.000 0.302 32 V C -1.818 174.173 176.094 -0.170 0.000 1.262 32 V CA -0.972 61.179 62.300 -0.248 0.000 1.030 32 V CB 2.452 34.019 31.823 -0.426 0.000 1.074 32 V HN 1.104 nan 8.190 nan 0.000 0.438 33 N N 3.629 122.222 118.700 -0.178 0.000 2.476 33 N HA 0.427 5.167 4.740 -0.000 0.000 0.257 33 N C 0.536 176.013 175.510 -0.056 0.000 0.970 33 N CA -0.419 52.575 53.050 -0.092 0.000 0.938 33 N CB 1.371 39.814 38.487 -0.074 0.000 1.144 33 N HN 0.710 nan 8.380 nan 0.000 0.500 34 L N 1.447 122.664 121.223 -0.009 0.000 2.465 34 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 34 L C 0.236 177.134 176.870 0.047 0.000 1.145 34 L CA 0.366 55.234 54.840 0.046 0.000 0.834 34 L CB -0.387 41.703 42.059 0.051 0.000 0.944 34 L HN 0.589 nan 8.230 nan 0.000 0.451 35 D N 0.134 120.546 120.400 0.020 0.000 2.746 35 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 35 D C -0.617 175.703 176.300 0.034 0.000 1.129 35 D CA 0.779 54.793 54.000 0.023 0.000 0.691 35 D CB -0.937 39.882 40.800 0.032 0.000 1.077 35 D HN 0.519 nan 8.370 nan 0.000 0.432 36 C N -1.361 117.956 119.300 0.029 0.000 3.292 36 C HA 0.565 5.025 4.460 -0.000 0.000 0.368 36 C C -0.315 174.689 174.990 0.022 0.000 1.141 36 C CA -1.591 57.453 59.018 0.044 0.000 1.194 36 C CB 1.564 29.354 27.740 0.083 0.000 1.533 36 C HN 0.122 nan 8.230 nan 0.000 0.532 37 K N 1.451 121.871 120.400 0.034 0.000 2.401 37 K HA 0.534 4.854 4.320 -0.000 0.000 0.278 37 K C -0.512 176.085 176.600 -0.005 0.000 1.018 37 K CA -0.043 56.252 56.287 0.014 0.000 0.981 37 K CB 0.660 33.179 32.500 0.032 0.000 0.933 37 K HN 0.623 nan 8.250 nan 0.000 0.477 38 L N 1.977 123.135 121.223 -0.108 0.000 2.330 38 L HA 0.255 4.595 4.340 -0.000 0.000 0.271 38 L C -0.002 176.750 176.870 -0.196 0.000 1.013 38 L CA -0.378 54.268 54.840 -0.323 0.000 0.816 38 L CB 1.429 43.212 42.059 -0.461 0.000 1.287 38 L HN 0.467 nan 8.230 nan 0.000 0.435 39 D N 2.299 122.595 120.400 -0.173 0.000 2.467 39 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 39 D C 1.041 177.275 176.300 -0.109 0.000 1.103 39 D CA -0.162 53.846 54.000 0.013 0.000 0.886 39 D CB 0.754 41.701 40.800 0.246 0.000 1.025 39 D HN 0.406 nan 8.370 nan 0.000 0.514 40 L N 2.901 123.994 121.223 -0.216 0.000 2.083 40 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 40 L C 2.327 178.984 176.870 -0.354 0.000 1.083 40 L CA 0.751 55.314 54.840 -0.462 0.000 0.752 40 L CB -0.259 41.308 42.059 -0.819 0.000 0.899 40 L HN 0.278 nan 8.230 nan 0.000 0.433 41 K N 0.465 120.857 120.400 -0.013 0.000 2.057 41 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 41 K C 2.214 178.872 176.600 0.098 0.000 1.049 41 K CA 1.502 57.896 56.287 0.178 0.000 0.931 41 K CB -0.365 32.250 32.500 0.192 0.000 0.714 41 K HN 0.269 nan 8.250 nan 0.000 0.440 42 A N 1.550 124.423 122.820 0.089 0.000 1.933 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 42 A C 2.241 179.896 177.584 0.118 0.000 1.175 42 A CA 1.177 53.286 52.037 0.120 0.000 0.628 42 A CB -0.535 18.576 19.000 0.186 0.000 0.814 42 A HN 0.187 nan 8.150 nan 0.000 0.444 43 I N -0.419 120.191 120.570 0.068 0.000 2.252 43 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 43 I C 2.911 179.035 176.117 0.011 0.000 1.102 43 I CA 1.002 62.321 61.300 0.033 0.000 1.385 43 I CB -0.331 37.598 38.000 -0.118 0.000 1.064 43 I HN 0.356 nan 8.210 nan 0.000 0.414 44 A N 0.788 123.602 122.820 -0.011 0.000 1.969 44 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 44 A C 2.275 179.903 177.584 0.073 0.000 1.169 44 A CA 1.200 53.268 52.037 0.051 0.000 0.635 44 A CB -0.578 18.519 19.000 0.162 0.000 0.810 44 A HN 0.377 nan 8.150 nan 0.000 0.445 45 L N -0.850 120.419 121.223 0.076 0.000 2.095 45 L HA -0.141 4.199 4.340 -0.000 0.000 0.204 45 L C 2.647 179.550 176.870 0.057 0.000 1.080 45 L CA 0.965 55.846 54.840 0.067 0.000 0.759 45 L CB -0.388 41.711 42.059 0.067 0.000 0.914 45 L HN 0.396 nan 8.230 nan 0.000 0.439 46 Q N 0.226 120.063 119.800 0.063 0.000 2.297 46 Q HA 0.212 4.552 4.340 -0.000 0.000 0.203 46 Q C 1.024 177.057 176.000 0.056 0.000 0.931 46 Q CA 0.552 56.389 55.803 0.057 0.000 0.885 46 Q CB -0.284 28.493 28.738 0.064 0.000 0.991 46 Q HN 0.334 nan 8.270 nan 0.000 0.498 47 A N 1.663 124.520 122.820 0.060 0.000 2.425 47 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 47 A C 1.218 178.830 177.584 0.047 0.000 1.077 47 A CA -0.038 52.033 52.037 0.056 0.000 0.781 47 A CB 0.530 19.562 19.000 0.054 0.000 1.020 47 A HN 0.230 nan 8.150 nan 0.000 0.494 48 R N 1.206 121.733 120.500 0.045 0.000 2.052 48 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 48 R C 1.269 177.593 176.300 0.040 0.000 1.165 48 R CA 1.345 57.468 56.100 0.037 0.000 0.939 48 R CB -0.301 30.017 30.300 0.030 0.000 0.834 48 R HN 0.880 nan 8.270 nan 0.000 0.435 49 N N 0.214 118.942 118.700 0.046 0.000 3.331 49 N HA 0.461 5.201 4.740 -0.000 0.000 0.303 49 N C -0.898 174.645 175.510 0.054 0.000 1.326 49 N CA 0.343 53.422 53.050 0.048 0.000 1.207 49 N CB 0.732 39.250 38.487 0.052 0.000 1.477 49 N HN 0.518 nan 8.380 nan 0.000 0.541 50 A N 0.260 123.108 122.820 0.048 0.000 2.343 50 A HA 0.710 5.030 4.320 -0.000 0.000 0.316 50 A C -0.446 177.171 177.584 0.055 0.000 1.104 50 A CA -0.539 51.523 52.037 0.042 0.000 0.768 50 A CB 0.874 19.892 19.000 0.030 0.000 1.213 50 A HN 0.559 nan 8.150 nan 0.000 0.456 51 E N 0.540 120.776 120.200 0.060 0.000 2.212 51 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 51 E C -1.948 174.749 176.600 0.163 0.000 0.902 51 E CA -0.530 55.922 56.400 0.086 0.000 0.779 51 E CB 2.469 32.203 29.700 0.057 0.000 1.172 51 E HN 0.541 nan 8.360 nan 0.000 0.409 52 Y N 2.801 123.095 120.300 -0.011 0.000 2.313 52 Y HA 0.342 4.892 4.550 -0.000 0.000 0.320 52 Y C -1.875 174.022 175.900 -0.005 0.000 1.171 52 Y CA -1.265 56.824 58.100 -0.019 0.000 1.093 52 Y CB 1.147 39.588 38.460 -0.032 0.000 1.224 52 Y HN 0.497 nan 8.280 nan 0.000 0.421 53 N N 8.660 127.246 118.700 -0.189 0.000 2.690 53 N HA 0.393 5.133 4.740 -0.000 0.000 0.255 53 N C -2.481 172.859 175.510 -0.283 0.000 1.195 53 N CA -2.275 50.612 53.050 -0.272 0.000 0.790 53 N CB 1.830 40.266 38.487 -0.084 0.000 1.216 53 N HN 0.348 nan 8.380 nan 0.000 0.528 54 P HA -0.120 nan 4.420 nan 0.000 0.226 54 P C 0.708 177.935 177.300 -0.122 0.000 1.146 54 P CA 0.798 63.725 63.100 -0.289 0.000 0.773 54 P CB 0.637 32.118 31.700 -0.364 0.000 0.772 55 K N -0.128 120.203 120.400 -0.116 0.000 2.167 55 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 55 K C 2.390 178.987 176.600 -0.004 0.000 1.052 55 K CA 0.886 57.142 56.287 -0.052 0.000 0.956 55 K CB -0.328 32.140 32.500 -0.055 0.000 0.735 55 K HN -0.004 nan 8.250 nan 0.000 0.451 56 R N -1.852 118.656 120.500 0.014 0.000 2.087 56 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 56 R C -0.610 175.817 176.300 0.210 0.000 1.114 56 R CA 0.526 56.673 56.100 0.079 0.000 1.002 56 R CB 0.323 30.658 30.300 0.058 0.000 0.903 56 R HN 0.060 nan 8.270 nan 0.000 0.445 57 F N -1.410 118.539 119.950 -0.001 0.000 2.650 57 F HA 0.418 4.945 4.527 -0.000 0.000 0.310 57 F C -0.849 174.992 175.800 0.069 0.000 1.112 57 F CA -1.270 56.753 58.000 0.038 0.000 0.986 57 F CB 1.697 40.715 39.000 0.031 0.000 1.285 57 F HN -0.014 nan 8.300 nan 0.000 0.440 58 A N 3.654 126.181 122.820 -0.488 0.000 2.233 58 A HA 0.649 4.969 4.320 -0.000 0.000 0.230 58 A C 0.156 177.546 177.584 -0.323 0.000 1.347 58 A CA 0.826 52.704 52.037 -0.265 0.000 1.087 58 A CB -1.331 17.559 19.000 -0.183 0.000 0.871 58 A HN 1.122 nan 8.150 nan 0.000 0.519 59 A N -1.189 121.405 122.820 -0.377 0.000 2.515 59 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 59 A C -0.732 176.736 177.584 -0.194 0.000 1.094 59 A CA -0.437 51.259 52.037 -0.568 0.000 0.718 59 A CB 1.200 19.535 19.000 -1.108 0.000 1.307 59 A HN 0.336 nan 8.150 nan 0.000 0.408 60 V N 3.028 122.717 119.914 -0.376 0.000 2.406 60 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 60 V C -0.313 175.678 176.094 -0.170 0.000 1.043 60 V CA -0.314 61.840 62.300 -0.243 0.000 0.915 60 V CB 0.876 32.482 31.823 -0.361 0.000 0.988 60 V HN 0.588 nan 8.190 nan 0.000 0.466 61 I N 6.437 126.977 120.570 -0.050 0.000 2.325 61 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 61 I C -0.015 176.079 176.117 -0.039 0.000 1.019 61 I CA 0.191 61.461 61.300 -0.050 0.000 1.302 61 I CB 0.942 38.943 38.000 0.001 0.000 1.401 61 I HN 0.599 nan 8.210 nan 0.000 0.485 62 M N 6.840 126.399 119.600 -0.067 0.000 2.518 62 M HA 0.538 5.018 4.480 -0.000 0.000 0.300 62 M C -1.245 175.122 176.300 0.110 0.000 1.175 62 M CA -0.564 54.749 55.300 0.022 0.000 0.890 62 M CB 2.911 35.533 32.600 0.036 0.000 1.710 62 M HN 0.566 nan 8.290 nan 0.000 0.453 63 R N 3.421 124.038 120.500 0.195 0.000 2.725 63 R HA 0.759 5.099 4.340 -0.000 0.000 0.277 63 R C -1.237 175.173 176.300 0.183 0.000 0.987 63 R CA -0.788 55.447 56.100 0.224 0.000 0.901 63 R CB 2.514 32.879 30.300 0.109 0.000 1.207 63 R HN 0.778 nan 8.270 nan 0.000 0.463 64 I N -2.126 118.526 120.570 0.135 0.000 2.892 64 I HA 0.496 4.666 4.170 -0.000 0.000 0.306 64 I C 0.429 176.538 176.117 -0.013 0.000 1.078 64 I CA -1.191 60.102 61.300 -0.013 0.000 1.032 64 I CB 2.686 40.568 38.000 -0.197 0.000 1.229 64 I HN 0.490 nan 8.210 nan 0.000 0.435 65 R N 0.636 121.113 120.500 -0.038 0.000 2.127 65 R HA 0.213 4.553 4.340 -0.000 0.000 0.217 65 R C -0.357 175.901 176.300 -0.069 0.000 1.074 65 R CA 0.745 56.820 56.100 -0.042 0.000 0.991 65 R CB 0.183 30.461 30.300 -0.038 0.000 0.895 65 R HN 0.624 nan 8.270 nan 0.000 0.450 66 E N 0.386 120.535 120.200 -0.085 0.000 2.281 66 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 66 E C -2.638 173.901 176.600 -0.102 0.000 0.893 66 E CA -2.136 54.199 56.400 -0.109 0.000 0.798 66 E CB 2.179 31.825 29.700 -0.090 0.000 1.245 66 E HN -0.070 nan 8.360 nan 0.000 0.410 67 P HA 0.095 nan 4.420 nan 0.000 0.274 67 P C -0.225 177.007 177.300 -0.113 0.000 1.231 67 P CA -0.383 62.596 63.100 -0.202 0.000 0.790 67 P CB 0.793 32.381 31.700 -0.187 0.000 0.951 68 K N 2.414 122.738 120.400 -0.125 0.000 2.351 68 K HA 0.221 4.541 4.320 -0.000 0.000 0.287 68 K C -0.344 176.260 176.600 0.007 0.000 1.068 68 K CA 0.383 56.639 56.287 -0.051 0.000 0.998 68 K CB -0.533 31.932 32.500 -0.059 0.000 0.968 68 K HN 0.628 nan 8.250 nan 0.000 0.464 69 T N -0.221 114.378 114.554 0.076 0.000 2.787 69 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 69 T C -0.650 174.167 174.700 0.195 0.000 1.221 69 T CA -0.895 61.293 62.100 0.146 0.000 1.006 69 T CB 1.843 70.855 68.868 0.239 0.000 1.328 69 T HN 0.256 nan 8.240 nan 0.000 0.509 70 T N 0.923 115.559 114.554 0.136 0.000 2.848 70 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 70 T C -0.565 174.078 174.700 -0.095 0.000 0.995 70 T CA -0.572 61.559 62.100 0.052 0.000 0.970 70 T CB 1.393 70.271 68.868 0.016 0.000 0.976 70 T HN 1.094 nan 8.240 nan 0.000 0.441 71 A N 3.027 125.641 122.820 -0.344 0.000 2.337 71 A HA 0.895 5.215 4.320 -0.000 0.000 0.331 71 A C -1.006 176.402 177.584 -0.294 0.000 1.137 71 A CA -0.758 50.967 52.037 -0.520 0.000 0.807 71 A CB 0.816 19.038 19.000 -1.297 0.000 1.250 71 A HN 0.815 nan 8.150 nan 0.000 0.468 72 L N 2.653 123.759 121.223 -0.194 0.000 2.316 72 L HA 0.467 4.806 4.340 -0.000 0.000 0.280 72 L C -0.967 175.699 176.870 -0.340 0.000 1.006 72 L CA -0.053 54.653 54.840 -0.223 0.000 0.836 72 L CB 1.142 43.212 42.059 0.019 0.000 1.221 72 L HN 0.559 nan 8.230 nan 0.000 0.418 73 I N 3.096 123.387 120.570 -0.465 0.000 2.339 73 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 73 I C -0.515 175.279 176.117 -0.539 0.000 0.994 73 I CA -0.301 60.788 61.300 -0.352 0.000 1.191 73 I CB 1.107 38.950 38.000 -0.261 0.000 1.343 73 I HN 0.324 nan 8.210 nan 0.000 0.458 74 F N 3.113 122.971 119.950 -0.152 0.000 2.440 74 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 74 F C 1.368 177.063 175.800 -0.175 0.000 1.070 74 F CA -0.542 57.359 58.000 -0.165 0.000 1.011 74 F CB 1.383 40.300 39.000 -0.138 0.000 1.226 74 F HN 0.488 nan 8.300 nan 0.000 0.491 75 A N 0.318 123.148 122.820 0.016 0.000 2.019 75 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 75 A C 2.096 179.668 177.584 -0.020 0.000 1.164 75 A CA 1.780 53.789 52.037 -0.046 0.000 0.644 75 A CB -1.194 17.788 19.000 -0.029 0.000 0.805 75 A HN 0.751 nan 8.150 nan 0.000 0.449 76 S N -1.875 113.835 115.700 0.017 0.000 2.507 76 S HA 0.272 4.742 4.470 -0.000 0.000 0.235 76 S C 1.578 176.170 174.600 -0.013 0.000 0.988 76 S CA 1.258 59.453 58.200 -0.008 0.000 0.944 76 S CB -0.439 62.741 63.200 -0.032 0.000 0.762 76 S HN 1.888 nan 8.310 nan 0.000 0.526 77 G N 0.630 109.424 108.800 -0.009 0.000 2.194 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 77 G C -0.005 174.896 174.900 0.002 0.000 0.987 77 G CA 0.052 45.139 45.100 -0.022 0.000 0.635 77 G HN 0.576 nan 8.290 nan 0.000 0.520 78 K N 0.019 120.432 120.400 0.021 0.000 2.154 78 K HA 0.687 5.007 4.320 -0.000 0.000 0.264 78 K C 0.090 176.769 176.600 0.132 0.000 1.008 78 K CA -0.104 56.191 56.287 0.014 0.000 0.937 78 K CB 1.225 33.678 32.500 -0.078 0.000 1.002 78 K HN 0.313 nan 8.250 nan 0.000 0.469 79 M N 1.970 121.621 119.600 0.084 0.000 2.386 79 M HA 0.289 4.769 4.480 -0.000 0.000 0.293 79 M C -1.811 174.548 176.300 0.097 0.000 1.120 79 M CA -0.849 54.528 55.300 0.129 0.000 0.909 79 M CB 1.914 34.548 32.600 0.057 0.000 1.661 79 M HN 0.280 nan 8.290 nan 0.000 0.452 80 V N 3.681 123.689 119.914 0.156 0.000 2.459 80 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 80 V C -0.840 175.280 176.094 0.045 0.000 1.029 80 V CA -0.659 61.704 62.300 0.105 0.000 0.874 80 V CB 1.469 33.404 31.823 0.186 0.000 0.985 80 V HN 0.972 nan 8.190 nan 0.000 0.438 81 C N 5.522 124.858 119.300 0.060 0.000 2.379 81 C HA 0.906 5.366 4.460 -0.000 0.000 0.323 81 C C 0.358 175.403 174.990 0.092 0.000 1.262 81 C CA 0.055 59.123 59.018 0.084 0.000 1.581 81 C CB 0.450 28.323 27.740 0.222 0.000 2.221 81 C HN 1.083 nan 8.230 nan 0.000 0.497 82 T N 1.625 116.225 114.554 0.078 0.000 2.906 82 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 82 T C 0.722 175.469 174.700 0.077 0.000 1.075 82 T CA 0.297 62.437 62.100 0.068 0.000 1.005 82 T CB 1.374 70.263 68.868 0.036 0.000 1.136 82 T HN 2.204 nan 8.240 nan 0.000 0.498 83 G N 0.344 109.183 108.800 0.065 0.000 2.234 83 G HA2 0.062 4.022 3.960 -0.000 0.000 0.235 83 G HA3 0.062 4.022 3.960 -0.000 0.000 0.235 83 G C 0.519 175.455 174.900 0.061 0.000 0.997 83 G CA -0.011 45.122 45.100 0.055 0.000 0.623 83 G HN 1.610 nan 8.290 nan 0.000 0.514 84 A N -0.123 122.755 122.820 0.097 0.000 2.448 84 A HA 0.640 4.960 4.320 -0.000 0.000 0.239 84 A C 1.135 178.791 177.584 0.121 0.000 1.080 84 A CA 1.470 53.576 52.037 0.116 0.000 0.779 84 A CB 0.365 19.486 19.000 0.202 0.000 1.026 84 A HN 0.306 nan 8.150 nan 0.000 0.499 85 K N -0.245 120.244 120.400 0.149 0.000 2.404 85 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 85 K C 0.074 176.815 176.600 0.235 0.000 1.023 85 K CA 0.916 57.303 56.287 0.166 0.000 1.094 85 K CB 0.057 32.633 32.500 0.127 0.000 0.841 85 K HN 0.880 nan 8.250 nan 0.000 0.523 86 S N -2.383 113.492 115.700 0.292 0.000 2.611 86 S HA 0.284 4.754 4.470 -0.000 0.000 0.268 86 S C 0.185 174.882 174.600 0.162 0.000 1.156 86 S CA -0.874 57.434 58.200 0.180 0.000 0.817 86 S CB 1.070 64.329 63.200 0.098 0.000 1.122 86 S HN -0.044 nan 8.310 nan 0.000 0.466 87 E N 1.004 121.265 120.200 0.101 0.000 2.077 87 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 87 E C 0.937 177.609 176.600 0.121 0.000 0.989 87 E CA 1.849 58.331 56.400 0.136 0.000 0.800 87 E CB -0.175 29.588 29.700 0.105 0.000 0.746 87 E HN 0.631 nan 8.360 nan 0.000 0.452 88 D N -0.204 120.192 120.400 -0.007 0.000 2.097 88 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 88 D C 1.659 177.936 176.300 -0.038 0.000 0.989 88 D CA 0.834 54.776 54.000 -0.098 0.000 0.827 88 D CB -0.284 40.366 40.800 -0.250 0.000 0.966 88 D HN 0.098 nan 8.370 nan 0.000 0.456 89 F N 1.112 121.081 119.950 0.033 0.000 2.126 89 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 89 F C 2.770 178.610 175.800 0.068 0.000 1.096 89 F CA 0.657 58.676 58.000 0.033 0.000 1.255 89 F CB -0.985 38.038 39.000 0.037 0.000 0.997 89 F HN -0.103 nan 8.300 nan 0.000 0.479 90 S N -0.475 115.412 115.700 0.311 0.000 2.368 90 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 90 S C 2.243 177.030 174.600 0.312 0.000 1.030 90 S CA 1.551 59.942 58.200 0.319 0.000 0.999 90 S CB -0.256 63.151 63.200 0.344 0.000 0.844 90 S HN 0.389 nan 8.310 nan 0.000 0.459 91 K N -0.090 120.386 120.400 0.126 0.000 2.025 91 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 91 K C 2.225 178.733 176.600 -0.153 0.000 1.049 91 K CA 1.573 57.656 56.287 -0.341 0.000 0.933 91 K CB -0.295 31.845 32.500 -0.601 0.000 0.714 91 K HN 0.330 nan 8.250 nan 0.000 0.438 92 M N 0.920 120.486 119.600 -0.057 0.000 2.159 92 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 92 M C 1.854 178.151 176.300 -0.006 0.000 1.063 92 M CA 1.765 57.036 55.300 -0.049 0.000 1.110 92 M CB -0.514 32.097 32.600 0.018 0.000 1.374 92 M HN 0.224 nan 8.290 nan 0.000 0.411 93 A N -0.346 122.523 122.820 0.082 0.000 1.898 93 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 93 A C 2.386 180.070 177.584 0.166 0.000 1.181 93 A CA 2.015 54.087 52.037 0.058 0.000 0.620 93 A CB -1.424 17.676 19.000 0.166 0.000 0.819 93 A HN 0.626 nan 8.150 nan 0.000 0.442 94 A N -0.152 122.873 122.820 0.343 0.000 1.940 94 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 94 A C 2.247 180.108 177.584 0.462 0.000 1.176 94 A CA 1.571 53.936 52.037 0.546 0.000 0.631 94 A CB -0.473 18.941 19.000 0.690 0.000 0.814 94 A HN 0.558 nan 8.150 nan 0.000 0.446 95 R N -0.352 120.199 120.500 0.084 0.000 2.092 95 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 95 R C 2.183 178.439 176.300 -0.074 0.000 1.119 95 R CA 1.522 57.479 56.100 -0.238 0.000 0.970 95 R CB -0.270 29.747 30.300 -0.472 0.000 0.864 95 R HN 0.513 nan 8.270 nan 0.000 0.440 96 K N -0.252 120.099 120.400 -0.082 0.000 2.057 96 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 96 K C 1.974 178.514 176.600 -0.100 0.000 1.049 96 K CA 1.543 57.748 56.287 -0.137 0.000 0.931 96 K CB -0.195 32.157 32.500 -0.247 0.000 0.714 96 K HN 0.157 nan 8.250 nan 0.000 0.440 97 Y N 0.746 121.090 120.300 0.073 0.000 2.145 97 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 97 Y C 2.484 178.437 175.900 0.088 0.000 1.145 97 Y CA 1.204 59.350 58.100 0.077 0.000 1.148 97 Y CB -0.715 37.802 38.460 0.095 0.000 0.981 97 Y HN 0.085 nan 8.280 nan 0.000 0.507 98 A N -0.096 122.901 122.820 0.294 0.000 1.940 98 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 98 A C 2.226 179.899 177.584 0.150 0.000 1.176 98 A CA 1.981 54.163 52.037 0.242 0.000 0.631 98 A CB -0.600 18.611 19.000 0.352 0.000 0.814 98 A HN 0.344 nan 8.150 nan 0.000 0.446 99 R N 0.038 120.593 120.500 0.091 0.000 2.092 99 R HA 0.052 4.391 4.340 -0.000 0.000 0.231 99 R C 1.761 178.100 176.300 0.065 0.000 1.119 99 R CA 1.477 57.606 56.100 0.049 0.000 0.970 99 R CB -0.617 29.681 30.300 -0.004 0.000 0.864 99 R HN 0.574 nan 8.270 nan 0.000 0.440 100 I N -0.498 120.117 120.570 0.075 0.000 2.179 100 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 100 I C 1.972 178.162 176.117 0.122 0.000 1.088 100 I CA 1.063 62.413 61.300 0.085 0.000 1.357 100 I CB -0.238 37.821 38.000 0.098 0.000 1.051 100 I HN -0.012 nan 8.210 nan 0.000 0.409 101 V N 0.500 120.500 119.914 0.142 0.000 2.295 101 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 101 V C 2.441 178.689 176.094 0.257 0.000 1.049 101 V CA 1.875 64.278 62.300 0.172 0.000 1.024 101 V CB -0.743 31.134 31.823 0.089 0.000 0.648 101 V HN 0.475 nan 8.190 nan 0.000 0.447 102 Q N -0.098 119.810 119.800 0.180 0.000 2.030 102 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 102 Q C 2.282 178.349 176.000 0.112 0.000 0.986 102 Q CA 1.814 57.706 55.803 0.150 0.000 0.843 102 Q CB -0.290 28.507 28.738 0.098 0.000 0.904 102 Q HN 0.578 nan 8.270 nan 0.000 0.420 103 K N 0.385 120.839 120.400 0.089 0.000 2.360 103 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 103 K C 1.641 178.278 176.600 0.062 0.000 1.046 103 K CA 0.649 56.971 56.287 0.057 0.000 0.945 103 K CB 0.029 32.556 32.500 0.044 0.000 0.750 103 K HN 0.211 nan 8.250 nan 0.000 0.464 104 L N -0.428 120.869 121.223 0.123 0.000 2.558 104 L HA 0.092 4.432 4.340 -0.000 0.000 0.225 104 L C 0.656 177.502 176.870 -0.041 0.000 1.128 104 L CA 0.160 55.079 54.840 0.131 0.000 0.868 104 L CB 0.172 42.415 42.059 0.307 0.000 1.006 104 L HN 0.390 nan 8.230 nan 0.000 0.454 105 G N 0.348 109.106 108.800 -0.069 0.000 2.392 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 105 G C -0.523 174.046 174.900 -0.552 0.000 1.097 105 G CA -0.652 44.276 45.100 -0.287 0.000 0.840 105 G HN 0.122 nan 8.290 nan 0.000 0.492 106 F N -0.297 119.664 119.950 0.017 0.000 2.569 106 F HA 0.545 5.072 4.527 -0.000 0.000 0.312 106 F C -1.858 173.958 175.800 0.026 0.000 1.109 106 F CA -2.393 55.619 58.000 0.019 0.000 0.919 106 F CB 2.541 41.552 39.000 0.019 0.000 1.211 106 F HN -0.078 nan 8.300 nan 0.000 0.446 107 P HA 0.106 nan 4.420 nan 0.000 0.232 107 P C -0.298 177.080 177.300 0.129 0.000 1.738 107 P CA 0.193 63.366 63.100 0.123 0.000 0.948 107 P CB -0.351 31.402 31.700 0.088 0.000 1.943 108 A N 2.103 125.014 122.820 0.153 0.000 2.524 108 A HA 0.142 4.462 4.320 -0.000 0.000 0.250 108 A C 0.656 178.321 177.584 0.135 0.000 1.078 108 A CA 0.321 52.442 52.037 0.140 0.000 0.761 108 A CB 0.277 19.369 19.000 0.153 0.000 1.012 108 A HN 0.275 nan 8.150 nan 0.000 0.500 109 K N 0.292 120.775 120.400 0.140 0.000 2.401 109 K HA 0.675 4.995 4.320 -0.000 0.000 0.255 109 K C -1.334 175.427 176.600 0.267 0.000 1.062 109 K CA -0.475 55.909 56.287 0.163 0.000 0.999 109 K CB 1.082 33.653 32.500 0.117 0.000 1.415 109 K HN 0.567 nan 8.250 nan 0.000 0.576 110 F N 2.187 122.174 119.950 0.062 0.000 2.824 110 F HA 0.196 4.723 4.527 -0.000 0.000 0.368 110 F C -1.082 174.772 175.800 0.090 0.000 1.398 110 F CA -0.634 57.415 58.000 0.082 0.000 1.142 110 F CB 0.464 39.504 39.000 0.066 0.000 1.997 110 F HN 0.233 nan 8.300 nan 0.000 0.598 111 K N 1.011 121.403 120.400 -0.013 0.000 2.118 111 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 111 K C -0.400 176.151 176.600 -0.082 0.000 0.961 111 K CA -0.433 55.850 56.287 -0.007 0.000 0.876 111 K CB 1.073 33.583 32.500 0.017 0.000 1.077 111 K HN 0.293 nan 8.250 nan 0.000 0.440 112 D N 0.845 121.231 120.400 -0.025 0.000 2.708 112 D HA -0.230 4.410 4.640 -0.000 0.000 0.236 112 D C -0.663 175.581 176.300 -0.092 0.000 1.146 112 D CA 0.829 54.803 54.000 -0.043 0.000 0.662 112 D CB -1.458 39.303 40.800 -0.065 0.000 1.059 112 D HN 0.555 nan 8.370 nan 0.000 0.428 113 F N 1.453 121.294 119.950 -0.181 0.000 2.578 113 F HA 0.221 4.748 4.527 -0.000 0.000 0.376 113 F C 0.657 176.421 175.800 -0.060 0.000 1.085 113 F CA 0.387 58.272 58.000 -0.191 0.000 1.260 113 F CB 0.525 39.465 39.000 -0.100 0.000 1.095 113 F HN -0.053 nan 8.300 nan 0.000 0.573 114 K N 6.924 126.741 120.400 -0.972 0.000 2.523 114 K HA 0.424 4.744 4.320 -0.000 0.000 0.257 114 K C -1.717 174.496 176.600 -0.645 0.000 0.932 114 K CA -0.901 55.031 56.287 -0.593 0.000 0.812 114 K CB 1.212 33.536 32.500 -0.293 0.000 1.326 114 K HN 0.482 nan 8.250 nan 0.000 0.433 115 I N 4.558 124.930 120.570 -0.331 0.000 2.396 115 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 115 I C 0.945 176.983 176.117 -0.132 0.000 1.056 115 I CA 0.209 61.405 61.300 -0.173 0.000 1.365 115 I CB 1.317 39.299 38.000 -0.031 0.000 1.407 115 I HN 0.755 nan 8.210 nan 0.000 0.509 116 Q N 3.832 123.564 119.800 -0.112 0.000 2.378 116 Q HA 0.166 4.506 4.340 -0.000 0.000 0.229 116 Q C 0.098 176.072 176.000 -0.043 0.000 0.882 116 Q CA 0.341 56.096 55.803 -0.080 0.000 0.936 116 Q CB 0.586 29.272 28.738 -0.087 0.000 1.092 116 Q HN 0.682 nan 8.270 nan 0.000 0.535 117 N N -0.233 118.451 118.700 -0.028 0.000 2.555 117 N HA 0.389 5.129 4.740 -0.000 0.000 0.265 117 N C -1.943 173.567 175.510 0.001 0.000 1.135 117 N CA -0.290 52.754 53.050 -0.011 0.000 0.925 117 N CB 1.482 39.966 38.487 -0.005 0.000 1.662 117 N HN -0.107 nan 8.380 nan 0.000 0.489 118 I N 1.975 122.545 120.570 -0.000 0.000 2.499 118 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 118 I C -0.785 175.336 176.117 0.007 0.000 1.048 118 I CA -1.049 60.252 61.300 0.002 0.000 1.062 118 I CB 2.140 40.127 38.000 -0.022 0.000 1.238 118 I HN 0.165 nan 8.210 nan 0.000 0.426 119 V N 4.844 124.769 119.914 0.017 0.000 2.417 119 V HA 0.785 4.904 4.120 -0.000 0.000 0.291 119 V C 0.432 176.540 176.094 0.024 0.000 1.024 119 V CA -0.309 62.006 62.300 0.026 0.000 0.861 119 V CB 1.504 33.346 31.823 0.032 0.000 0.985 119 V HN 0.923 nan 8.190 nan 0.000 0.436 120 G N 2.751 111.567 108.800 0.026 0.000 2.714 120 G HA2 0.844 4.803 3.960 -0.000 0.000 0.292 120 G HA3 0.844 4.803 3.960 -0.000 0.000 0.292 120 G C -0.794 174.119 174.900 0.021 0.000 1.308 120 G CA -0.303 44.808 45.100 0.019 0.000 0.964 120 G HN 0.997 nan 8.290 nan 0.000 0.484 121 S N -2.281 113.413 115.700 -0.010 0.000 2.550 121 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 121 S C -0.422 174.122 174.600 -0.094 0.000 1.145 121 S CA -0.253 57.935 58.200 -0.019 0.000 0.852 121 S CB 1.052 64.250 63.200 -0.002 0.000 1.119 121 S HN 2.109 nan 8.310 nan 0.000 0.465 122 C N -0.140 119.088 119.300 -0.120 0.000 3.314 122 C HA 0.893 5.353 4.460 -0.000 0.000 0.344 122 C C -1.909 173.001 174.990 -0.133 0.000 1.461 122 C CA -0.645 58.246 59.018 -0.212 0.000 1.249 122 C CB 0.846 28.290 27.740 -0.493 0.000 1.632 122 C HN 0.965 nan 8.230 nan 0.000 0.452 123 D N 0.254 120.567 120.400 -0.145 0.000 2.593 123 D HA 0.462 5.102 4.640 -0.000 0.000 0.251 123 D C 0.853 177.106 176.300 -0.078 0.000 1.140 123 D CA -0.343 53.606 54.000 -0.085 0.000 0.855 123 D CB 2.180 42.937 40.800 -0.072 0.000 1.267 123 D HN 0.989 nan 8.370 nan 0.000 0.532 124 V N 1.400 121.260 119.914 -0.091 0.000 3.380 124 V HA 0.114 4.234 4.120 -0.000 0.000 0.268 124 V C 0.897 176.872 176.094 -0.199 0.000 1.168 124 V CA 0.522 62.748 62.300 -0.123 0.000 1.156 124 V CB -0.972 30.629 31.823 -0.371 0.000 0.785 124 V HN 0.805 nan 8.190 nan 0.000 0.487 125 K N -0.047 120.266 120.400 -0.144 0.000 3.391 125 K HA -0.183 4.137 4.320 -0.000 0.000 0.307 125 K C -0.293 176.386 176.600 0.131 0.000 1.304 125 K CA 1.134 57.427 56.287 0.010 0.000 0.904 125 K CB -2.148 30.417 32.500 0.108 0.000 1.293 125 K HN 0.853 nan 8.250 nan 0.000 0.470 126 F N -2.366 117.639 119.950 0.093 0.000 2.665 126 F HA 0.601 5.128 4.527 -0.000 0.000 0.308 126 F C -3.029 172.812 175.800 0.068 0.000 1.112 126 F CA -2.778 55.263 58.000 0.068 0.000 0.972 126 F CB 0.802 39.836 39.000 0.058 0.000 1.295 126 F HN -0.318 nan 8.300 nan 0.000 0.440 127 P HA 0.428 nan 4.420 nan 0.000 0.272 127 P C -0.799 176.664 177.300 0.272 0.000 1.223 127 P CA 0.015 63.232 63.100 0.195 0.000 0.784 127 P CB 1.892 33.677 31.700 0.141 0.000 0.923 128 I N 1.464 122.137 120.570 0.171 0.000 2.608 128 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 128 I C 0.819 176.991 176.117 0.092 0.000 1.049 128 I CA -1.024 60.379 61.300 0.172 0.000 1.063 128 I CB 2.369 40.438 38.000 0.115 0.000 1.248 128 I HN 0.097 nan 8.210 nan 0.000 0.424 129 R N 5.102 125.669 120.500 0.113 0.000 2.419 129 R HA 0.321 4.661 4.340 -0.000 0.000 0.305 129 R C 0.824 177.100 176.300 -0.040 0.000 1.242 129 R CA -0.240 55.899 56.100 0.065 0.000 1.105 129 R CB 0.358 30.735 30.300 0.128 0.000 1.116 129 R HN 0.659 nan 8.270 nan 0.000 0.523 130 L N 1.183 122.314 121.223 -0.153 0.000 2.083 130 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 130 L C 1.968 178.649 176.870 -0.315 0.000 1.083 130 L CA 1.125 55.724 54.840 -0.402 0.000 0.752 130 L CB -0.174 41.368 42.059 -0.861 0.000 0.899 130 L HN 0.514 nan 8.230 nan 0.000 0.433 131 E N 0.416 120.583 120.200 -0.055 0.000 2.150 131 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 131 E C 2.199 178.819 176.600 0.034 0.000 0.985 131 E CA 1.233 57.719 56.400 0.143 0.000 0.814 131 E CB -0.265 29.520 29.700 0.141 0.000 0.752 131 E HN 0.515 nan 8.360 nan 0.000 0.466 132 G N 1.472 110.226 108.800 -0.076 0.000 2.421 132 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 132 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 132 G C 1.640 176.265 174.900 -0.460 0.000 1.171 132 G CA 0.782 45.836 45.100 -0.076 0.000 0.775 132 G HN 0.246 nan 8.290 nan 0.000 0.543 133 L N 1.541 122.252 121.223 -0.852 0.000 1.989 133 L HA 0.053 4.392 4.340 -0.000 0.000 0.211 133 L C 3.108 179.848 176.870 -0.217 0.000 1.071 133 L CA 2.397 56.652 54.840 -0.975 0.000 0.749 133 L CB -0.897 40.787 42.059 -0.626 0.000 0.890 133 L HN 0.251 nan 8.230 nan 0.000 0.431 134 A N -1.348 121.445 122.820 -0.046 0.000 1.892 134 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 134 A C 2.186 179.875 177.584 0.176 0.000 1.188 134 A CA 2.207 54.321 52.037 0.128 0.000 0.631 134 A CB -1.254 17.886 19.000 0.233 0.000 0.822 134 A HN 0.570 nan 8.150 nan 0.000 0.447 135 Y N 0.870 121.180 120.300 0.016 0.000 2.145 135 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 135 Y C 3.076 179.004 175.900 0.047 0.000 1.145 135 Y CA 1.569 59.691 58.100 0.038 0.000 1.148 135 Y CB -0.665 37.824 38.460 0.048 0.000 0.981 135 Y HN 0.300 nan 8.280 nan 0.000 0.507 136 S N -1.525 114.318 115.700 0.239 0.000 2.423 136 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 136 S C 0.623 175.208 174.600 -0.026 0.000 1.014 136 S CA 1.062 59.369 58.200 0.179 0.000 0.965 136 S CB -0.309 63.135 63.200 0.405 0.000 0.785 136 S HN 0.525 nan 8.310 nan 0.000 0.495 137 H N -0.188 118.967 119.070 0.142 0.000 2.534 137 H HA 0.467 5.023 4.556 -0.000 0.000 0.250 137 H C 1.217 176.608 175.328 0.104 0.000 1.256 137 H CA 0.063 56.251 56.048 0.234 0.000 1.000 137 H CB 0.177 30.158 29.762 0.365 0.000 1.801 137 H HN 0.320 nan 8.280 nan 0.000 0.569 138 A N 1.032 123.878 122.820 0.042 0.000 1.978 138 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 138 A C 2.451 179.945 177.584 -0.150 0.000 1.170 138 A CA 1.632 53.630 52.037 -0.064 0.000 0.636 138 A CB -0.239 18.692 19.000 -0.114 0.000 0.810 138 A HN 0.509 nan 8.150 nan 0.000 0.448 139 A N -1.798 120.856 122.820 -0.277 0.000 2.066 139 A HA 0.211 4.531 4.320 -0.000 0.000 0.218 139 A C 1.599 178.779 177.584 -0.674 0.000 1.157 139 A CA 1.252 52.971 52.037 -0.530 0.000 0.670 139 A CB -0.482 18.061 19.000 -0.761 0.000 0.804 139 A HN 0.533 nan 8.150 nan 0.000 0.453 140 F N -0.998 118.829 119.950 -0.205 0.000 2.712 140 F HA 0.251 4.778 4.527 -0.000 0.000 0.297 140 F C 1.062 176.579 175.800 -0.473 0.000 1.114 140 F CA -0.058 57.692 58.000 -0.416 0.000 1.305 140 F CB -0.028 38.480 39.000 -0.820 0.000 1.086 140 F HN -0.117 nan 8.300 nan 0.000 0.599 141 S N -0.263 115.363 115.700 -0.124 0.000 2.672 141 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 141 S C -0.112 174.484 174.600 -0.006 0.000 1.207 141 S CA -0.588 57.581 58.200 -0.052 0.000 1.002 141 S CB 1.615 64.847 63.200 0.053 0.000 0.998 141 S HN 0.040 nan 8.310 nan 0.000 0.542 142 S N 1.439 117.173 115.700 0.057 0.000 2.680 142 S HA 0.460 4.930 4.470 -0.000 0.000 0.262 142 S C -2.138 172.576 174.600 0.191 0.000 1.138 142 S CA -0.508 57.739 58.200 0.079 0.000 1.072 142 S CB 0.442 63.670 63.200 0.046 0.000 1.097 142 S HN 0.636 nan 8.310 nan 0.000 0.468 143 Y N 4.086 124.399 120.300 0.023 0.000 2.373 143 Y HA 0.550 5.100 4.550 -0.000 0.000 0.327 143 Y C -1.126 174.802 175.900 0.047 0.000 1.036 143 Y CA -0.987 57.138 58.100 0.041 0.000 1.265 143 Y CB 1.195 39.681 38.460 0.042 0.000 1.108 143 Y HN 0.567 nan 8.280 nan 0.000 0.471 144 E N 8.246 128.315 120.200 -0.218 0.000 2.795 144 E HA 0.239 4.589 4.350 -0.000 0.000 0.226 144 E C -2.293 174.141 176.600 -0.277 0.000 1.088 144 E CA -1.914 54.330 56.400 -0.260 0.000 0.812 144 E CB 1.363 31.016 29.700 -0.079 0.000 1.328 144 E HN 0.468 nan 8.360 nan 0.000 0.410 145 P HA -0.164 nan 4.420 nan 0.000 0.222 145 P C 0.707 177.949 177.300 -0.098 0.000 1.142 145 P CA 1.085 64.021 63.100 -0.274 0.000 0.788 145 P CB 0.583 32.098 31.700 -0.309 0.000 0.767 146 E N -0.731 119.414 120.200 -0.090 0.000 2.285 146 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 146 E C 2.040 178.646 176.600 0.010 0.000 0.997 146 E CA 0.512 56.893 56.400 -0.031 0.000 0.845 146 E CB -0.216 29.465 29.700 -0.032 0.000 0.782 146 E HN 0.317 nan 8.360 nan 0.000 0.491 147 L N -0.919 120.321 121.223 0.028 0.000 2.269 147 L HA 0.204 4.544 4.340 -0.000 0.000 0.200 147 L C 0.361 177.356 176.870 0.208 0.000 1.069 147 L CA 0.166 55.060 54.840 0.089 0.000 0.804 147 L CB 0.360 42.462 42.059 0.072 0.000 0.987 147 L HN 0.001 nan 8.230 nan 0.000 0.468 148 F N 0.762 120.730 119.950 0.030 0.000 2.588 148 F HA 0.399 4.926 4.527 -0.000 0.000 0.314 148 F C -2.146 173.729 175.800 0.125 0.000 1.134 148 F CA -2.288 55.764 58.000 0.086 0.000 0.961 148 F CB 1.621 40.676 39.000 0.092 0.000 1.239 148 F HN -0.274 nan 8.300 nan 0.000 0.448 149 P HA 0.043 nan 4.420 nan 0.000 0.225 149 P C 0.466 177.722 177.300 -0.072 0.000 1.148 149 P CA 0.855 63.858 63.100 -0.160 0.000 0.779 149 P CB 0.206 31.819 31.700 -0.146 0.000 0.780 150 G N 0.089 108.661 108.800 -0.380 0.000 2.434 150 G HA2 0.493 4.453 3.960 -0.000 0.000 0.330 150 G HA3 0.493 4.453 3.960 -0.000 0.000 0.330 150 G C -1.291 173.607 174.900 -0.005 0.000 1.155 150 G CA -0.698 44.122 45.100 -0.466 0.000 0.917 150 G HN 0.202 nan 8.290 nan 0.000 0.493 151 L N 1.136 122.243 121.223 -0.193 0.000 2.290 151 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 151 L C -0.725 176.158 176.870 0.022 0.000 1.078 151 L CA -0.794 54.031 54.840 -0.025 0.000 0.815 151 L CB 0.748 42.648 42.059 -0.265 0.000 1.162 151 L HN 0.280 nan 8.230 nan 0.000 0.435 152 I N 5.894 126.534 120.570 0.117 0.000 2.312 152 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 152 I C -0.810 175.379 176.117 0.120 0.000 1.031 152 I CA 0.195 61.558 61.300 0.105 0.000 1.293 152 I CB 0.765 38.813 38.000 0.081 0.000 1.403 152 I HN 0.402 nan 8.210 nan 0.000 0.484 153 Y N 6.418 126.734 120.300 0.026 0.000 2.402 153 Y HA 0.490 5.040 4.550 -0.000 0.000 0.332 153 Y C 0.059 176.000 175.900 0.069 0.000 0.960 153 Y CA -0.770 57.358 58.100 0.046 0.000 1.228 153 Y CB 0.666 39.119 38.460 -0.013 0.000 1.120 153 Y HN 0.445 nan 8.280 nan 0.000 0.491 154 R N 6.705 127.202 120.500 -0.005 0.000 2.408 154 R HA 0.243 4.583 4.340 -0.000 0.000 0.308 154 R C -0.225 176.164 176.300 0.148 0.000 1.210 154 R CA -0.346 55.803 56.100 0.083 0.000 1.115 154 R CB 0.451 30.774 30.300 0.037 0.000 1.127 154 R HN 0.699 nan 8.270 nan 0.000 0.523 155 M N 2.658 122.411 119.600 0.256 0.000 2.228 155 M HA 0.028 4.508 4.480 -0.000 0.000 0.351 155 M C 0.549 176.959 176.300 0.182 0.000 1.233 155 M CA 0.665 56.115 55.300 0.250 0.000 1.129 155 M CB 0.742 33.475 32.600 0.222 0.000 1.604 155 M HN 0.405 nan 8.290 nan 0.000 0.457 156 K N 2.701 123.218 120.400 0.196 0.000 2.242 156 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 156 K C -0.475 176.189 176.600 0.107 0.000 1.050 156 K CA 0.539 56.921 56.287 0.159 0.000 0.981 156 K CB 0.562 33.184 32.500 0.204 0.000 0.795 156 K HN 0.521 nan 8.250 nan 0.000 0.477 157 V N 4.384 124.355 119.914 0.095 0.000 2.398 157 V HA 0.209 4.329 4.120 -0.000 0.000 0.282 157 V C -2.431 173.696 176.094 0.055 0.000 1.014 157 V CA -1.756 60.584 62.300 0.067 0.000 0.838 157 V CB 1.398 33.258 31.823 0.062 0.000 1.018 157 V HN 0.097 nan 8.190 nan 0.000 0.432 158 P HA 0.218 nan 4.420 nan 0.000 0.276 158 P C -0.528 176.810 177.300 0.065 0.000 1.252 158 P CA -0.700 62.432 63.100 0.053 0.000 0.802 158 P CB 1.310 33.037 31.700 0.046 0.000 1.035 159 K N 2.072 122.507 120.400 0.057 0.000 2.095 159 K HA 0.186 4.506 4.320 -0.000 0.000 0.258 159 K C -0.552 176.085 176.600 0.062 0.000 1.120 159 K CA -0.000 56.325 56.287 0.063 0.000 1.026 159 K CB -0.549 31.980 32.500 0.047 0.000 1.256 159 K HN 0.344 nan 8.250 nan 0.000 0.360 160 I N 3.339 123.958 120.570 0.082 0.000 2.647 160 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 160 I C -0.290 175.893 176.117 0.109 0.000 1.078 160 I CA -1.016 60.333 61.300 0.082 0.000 1.048 160 I CB 2.053 40.100 38.000 0.080 0.000 1.239 160 I HN 0.029 nan 8.210 nan 0.000 0.421 161 V N 6.262 126.234 119.914 0.096 0.000 2.394 161 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 161 V C -0.210 175.958 176.094 0.124 0.000 1.031 161 V CA -0.553 61.815 62.300 0.113 0.000 0.881 161 V CB 1.720 33.590 31.823 0.077 0.000 0.982 161 V HN 0.381 nan 8.190 nan 0.000 0.451 162 L N 5.999 127.318 121.223 0.159 0.000 2.329 162 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 162 L C -0.420 176.519 176.870 0.115 0.000 1.014 162 L CA -0.136 54.784 54.840 0.134 0.000 0.814 162 L CB 1.629 43.746 42.059 0.096 0.000 1.257 162 L HN 0.420 nan 8.230 nan 0.000 0.424 163 L N 4.760 126.045 121.223 0.103 0.000 2.276 163 L HA 0.553 4.893 4.340 -0.000 0.000 0.286 163 L C -0.654 176.108 176.870 -0.181 0.000 1.024 163 L CA -0.261 54.581 54.840 0.004 0.000 0.826 163 L CB 0.991 43.181 42.059 0.219 0.000 1.211 163 L HN 0.488 nan 8.230 nan 0.000 0.422 164 I N 3.164 123.508 120.570 -0.375 0.000 2.354 164 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 164 I C -0.589 175.153 176.117 -0.624 0.000 0.989 164 I CA -0.316 60.789 61.300 -0.325 0.000 1.188 164 I CB 1.253 39.152 38.000 -0.168 0.000 1.342 164 I HN 0.304 nan 8.210 nan 0.000 0.457 165 F N 4.185 124.126 119.950 -0.014 0.000 2.507 165 F HA 0.342 4.869 4.527 -0.000 0.000 0.327 165 F C 1.176 176.951 175.800 -0.043 0.000 1.068 165 F CA -0.766 57.211 58.000 -0.038 0.000 0.965 165 F CB 1.153 40.131 39.000 -0.035 0.000 1.192 165 F HN 0.092 nan 8.300 nan 0.000 0.476 166 V N 0.727 120.709 119.914 0.114 0.000 2.453 166 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 166 V C 2.122 178.270 176.094 0.090 0.000 1.068 166 V CA 2.392 64.736 62.300 0.073 0.000 1.070 166 V CB -0.955 30.912 31.823 0.075 0.000 0.664 166 V HN 0.924 nan 8.190 nan 0.000 0.461 167 S N -0.025 115.741 115.700 0.110 0.000 2.419 167 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 167 S C 1.762 176.387 174.600 0.042 0.000 1.016 167 S CA 1.280 59.521 58.200 0.068 0.000 0.974 167 S CB 0.059 63.285 63.200 0.043 0.000 0.786 167 S HN 1.244 nan 8.310 nan 0.000 0.492 168 G N 0.371 109.199 108.800 0.047 0.000 2.184 168 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.206 168 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.206 168 G C -0.075 174.822 174.900 -0.006 0.000 0.995 168 G CA -0.143 44.926 45.100 -0.051 0.000 0.651 168 G HN 0.455 nan 8.290 nan 0.000 0.511 169 K N 0.469 120.917 120.400 0.079 0.000 2.185 169 K HA 0.706 5.026 4.320 -0.000 0.000 0.271 169 K C 0.241 176.989 176.600 0.246 0.000 1.013 169 K CA -0.129 56.211 56.287 0.088 0.000 0.943 169 K CB 1.468 33.972 32.500 0.006 0.000 0.998 169 K HN 0.389 nan 8.250 nan 0.000 0.468 170 I N 1.407 122.089 120.570 0.185 0.000 2.619 170 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 170 I C -0.652 175.588 176.117 0.204 0.000 1.100 170 I CA -1.238 60.204 61.300 0.236 0.000 1.043 170 I CB 2.259 40.374 38.000 0.191 0.000 1.239 170 I HN 0.050 nan 8.210 nan 0.000 0.420 171 V N 6.646 126.724 119.914 0.274 0.000 2.459 171 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 171 V C -0.160 176.029 176.094 0.158 0.000 1.029 171 V CA -0.443 61.979 62.300 0.203 0.000 0.874 171 V CB 1.976 33.959 31.823 0.265 0.000 0.985 171 V HN 0.452 nan 8.190 nan 0.000 0.438 172 I N 3.904 124.543 120.570 0.114 0.000 2.389 172 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 172 I C -0.060 176.103 176.117 0.076 0.000 0.999 172 I CA -0.025 61.337 61.300 0.104 0.000 1.129 172 I CB 2.013 40.078 38.000 0.108 0.000 1.288 172 I HN 0.625 nan 8.210 nan 0.000 0.444 173 T N 3.156 117.753 114.554 0.072 0.000 2.896 173 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 173 T C 0.457 175.182 174.700 0.041 0.000 1.108 173 T CA 0.368 62.498 62.100 0.050 0.000 1.004 173 T CB 1.737 70.635 68.868 0.049 0.000 1.159 173 T HN 0.950 nan 8.240 nan 0.000 0.499 174 G N 1.008 109.823 108.800 0.025 0.000 2.184 174 G HA2 0.081 4.041 3.960 -0.000 0.000 0.206 174 G HA3 0.081 4.041 3.960 -0.000 0.000 0.206 174 G C 0.320 175.226 174.900 0.010 0.000 0.995 174 G CA 0.107 45.218 45.100 0.018 0.000 0.651 174 G HN 1.250 nan 8.290 nan 0.000 0.511 175 A N 0.151 122.974 122.820 0.004 0.000 2.388 175 A HA 0.711 5.031 4.320 -0.000 0.000 0.257 175 A C 1.089 178.661 177.584 -0.019 0.000 1.095 175 A CA 0.680 52.712 52.037 -0.010 0.000 0.791 175 A CB 0.446 19.429 19.000 -0.028 0.000 1.029 175 A HN 0.287 nan 8.150 nan 0.000 0.489 176 K N 0.818 121.205 120.400 -0.021 0.000 2.355 176 K HA 0.229 4.549 4.320 -0.000 0.000 0.198 176 K C -0.488 176.097 176.600 -0.025 0.000 1.039 176 K CA 0.270 56.541 56.287 -0.025 0.000 1.075 176 K CB 0.279 32.763 32.500 -0.027 0.000 0.870 176 K HN 0.628 nan 8.250 nan 0.000 0.540 177 M N 0.536 120.116 119.600 -0.033 0.000 2.393 177 M HA 0.237 4.717 4.480 -0.000 0.000 0.299 177 M C 0.775 177.018 176.300 -0.096 0.000 1.103 177 M CA -0.423 54.852 55.300 -0.041 0.000 0.910 177 M CB 1.866 34.452 32.600 -0.024 0.000 1.659 177 M HN -0.006 nan 8.290 nan 0.000 0.445 178 R N 0.049 120.461 120.500 -0.146 0.000 2.148 178 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 178 R C 0.333 176.323 176.300 -0.517 0.000 1.103 178 R CA 1.479 57.367 56.100 -0.353 0.000 0.983 178 R CB -0.130 29.944 30.300 -0.376 0.000 0.874 178 R HN 0.458 nan 8.270 nan 0.000 0.451 179 D N 1.327 121.600 120.400 -0.213 0.000 2.218 179 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 179 D C 1.521 177.818 176.300 -0.006 0.000 0.976 179 D CA 1.230 55.207 54.000 -0.038 0.000 0.853 179 D CB -0.048 40.783 40.800 0.051 0.000 0.939 179 D HN 0.528 nan 8.370 nan 0.000 0.481 180 E N -0.184 119.990 120.200 -0.044 0.000 2.107 180 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 180 E C 1.964 178.575 176.600 0.019 0.000 0.982 180 E CA 1.005 57.407 56.400 0.004 0.000 0.809 180 E CB -0.005 29.693 29.700 -0.003 0.000 0.756 180 E HN 0.166 nan 8.360 nan 0.000 0.459 181 T N 0.662 115.180 114.554 -0.060 0.000 2.746 181 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 181 T C 1.474 176.267 174.700 0.155 0.000 1.039 181 T CA 1.171 63.261 62.100 -0.018 0.000 1.142 181 T CB -0.306 68.465 68.868 -0.162 0.000 0.866 181 T HN 0.166 nan 8.240 nan 0.000 0.444 182 Y N 1.432 121.805 120.300 0.122 0.000 2.163 182 Y HA 0.050 4.600 4.550 -0.000 0.000 0.288 182 Y C 2.488 178.484 175.900 0.160 0.000 1.136 182 Y CA 0.447 58.651 58.100 0.173 0.000 1.147 182 Y CB -0.823 37.732 38.460 0.159 0.000 0.987 182 Y HN 0.066 nan 8.280 nan 0.000 0.509 183 K N 0.578 121.130 120.400 0.254 0.000 2.057 183 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 183 K C 2.244 178.916 176.600 0.121 0.000 1.050 183 K CA 1.308 57.683 56.287 0.146 0.000 0.935 183 K CB -0.621 31.935 32.500 0.094 0.000 0.715 183 K HN 0.149 nan 8.250 nan 0.000 0.439 184 A N 0.098 122.996 122.820 0.130 0.000 1.883 184 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 184 A C 2.210 179.859 177.584 0.109 0.000 1.186 184 A CA 1.766 53.863 52.037 0.100 0.000 0.624 184 A CB -0.995 18.071 19.000 0.110 0.000 0.822 184 A HN 0.475 nan 8.150 nan 0.000 0.444 185 F N 0.927 120.915 119.950 0.063 0.000 2.102 185 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 185 F C 2.240 178.081 175.800 0.068 0.000 1.105 185 F CA 2.066 60.099 58.000 0.056 0.000 1.239 185 F CB -0.150 38.894 39.000 0.073 0.000 0.991 185 F HN 0.227 nan 8.300 nan 0.000 0.474 186 E N 0.427 120.625 120.200 -0.003 0.000 2.153 186 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 186 E C 1.867 178.404 176.600 -0.105 0.000 0.988 186 E CA 0.986 57.335 56.400 -0.086 0.000 0.811 186 E CB -0.590 29.145 29.700 0.057 0.000 0.746 186 E HN 0.466 nan 8.360 nan 0.000 0.466 187 N N 0.815 119.468 118.700 -0.078 0.000 2.106 187 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 187 N C 1.869 177.280 175.510 -0.165 0.000 1.029 187 N CA 0.553 53.550 53.050 -0.088 0.000 0.848 187 N CB -0.308 38.142 38.487 -0.063 0.000 1.007 187 N HN 0.111 nan 8.380 nan 0.000 0.423 188 I N 0.177 120.605 120.570 -0.237 0.000 2.439 188 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 188 I C 1.885 177.841 176.117 -0.268 0.000 1.139 188 I CA 0.616 61.724 61.300 -0.321 0.000 1.438 188 I CB -0.409 37.375 38.000 -0.359 0.000 1.085 188 I HN 0.083 nan 8.210 nan 0.000 0.427 189 Y N 2.988 122.973 120.300 -0.525 0.000 2.069 189 Y HA -0.217 4.333 4.550 -0.000 0.000 0.278 189 Y C -0.633 175.165 175.900 -0.171 0.000 1.175 189 Y CA 2.187 60.013 58.100 -0.456 0.000 1.134 189 Y CB -2.010 36.042 38.460 -0.680 0.000 0.965 189 Y HN 0.234 nan 8.280 nan 0.000 0.498 190 P HA -0.120 nan 4.420 nan 0.000 0.220 190 P C 1.805 178.998 177.300 -0.179 0.000 1.148 190 P CA 1.687 64.643 63.100 -0.239 0.000 0.803 190 P CB -0.035 31.592 31.700 -0.122 0.000 0.782 191 V N 0.747 120.580 119.914 -0.136 0.000 2.283 191 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 191 V C 2.814 178.937 176.094 0.049 0.000 1.039 191 V CA 1.430 63.702 62.300 -0.047 0.000 1.016 191 V CB -1.329 30.400 31.823 -0.156 0.000 0.650 191 V HN -0.010 nan 8.190 nan 0.000 0.449 192 L N 1.287 122.514 121.223 0.007 0.000 2.081 192 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 192 L C 2.663 179.662 176.870 0.216 0.000 1.080 192 L CA 1.993 56.934 54.840 0.167 0.000 0.754 192 L CB -0.982 41.167 42.059 0.150 0.000 0.893 192 L HN 0.579 nan 8.230 nan 0.000 0.433 193 S N -0.795 114.886 115.700 -0.031 0.000 2.447 193 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 193 S C 1.577 175.984 174.600 -0.321 0.000 1.006 193 S CA 0.856 58.863 58.200 -0.322 0.000 0.957 193 S CB -0.298 62.637 63.200 -0.442 0.000 0.773 193 S HN 0.503 nan 8.310 nan 0.000 0.507 194 E N 0.136 120.158 120.200 -0.298 0.000 2.347 194 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 194 E C -0.123 175.992 176.600 -0.808 0.000 1.008 194 E CA 0.679 56.749 56.400 -0.550 0.000 0.852 194 E CB -0.098 29.202 29.700 -0.666 0.000 0.783 194 E HN 0.697 nan 8.360 nan 0.000 0.505 195 F N 0.311 120.233 119.950 -0.047 0.000 2.850 195 F HA 0.230 4.757 4.527 -0.000 0.000 0.329 195 F C 0.529 176.335 175.800 0.009 0.000 1.182 195 F CA -0.694 57.299 58.000 -0.011 0.000 1.270 195 F CB 0.323 39.331 39.000 0.014 0.000 0.979 195 F HN -0.242 nan 8.300 nan 0.000 0.506 196 R N 2.196 122.704 120.500 0.014 0.000 2.570 196 R HA 0.071 4.411 4.340 -0.000 0.000 0.277 196 R C 0.275 176.606 176.300 0.052 0.000 1.039 196 R CA -0.161 55.944 56.100 0.008 0.000 1.065 196 R CB 0.544 30.648 30.300 -0.327 0.000 0.964 196 R HN 0.111 nan 8.270 nan 0.000 0.428 197 K N 6.051 126.519 120.400 0.114 0.000 2.250 197 K HA 0.122 4.442 4.320 -0.000 0.000 0.285 197 K C -0.123 176.507 176.600 0.051 0.000 1.097 197 K CA -0.248 56.088 56.287 0.082 0.000 0.913 197 K CB 0.245 32.803 32.500 0.096 0.000 1.179 197 K HN 0.489 nan 8.250 nan 0.000 0.462 198 I N 0.000 120.581 120.570 0.018 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.301 61.300 0.002 0.000 1.566 198 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494