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 3qjg_1_F DATA FIRST_RESID 3 DATA SEQUENCE ENVLICLCGS VNSINISHYI IELKSKFDEV NVIASTNGRK FINGEILKQF DATA SEQUENCE CDNYYDEFED PFLNHVDIAN KHDKIIILPA TSNTINKIAN GICDNLLLTI DATA SEQUENCE CHTAFEKLSI FPNMNLRMWE NPVTQNNIRL LKDYGVSIYP ANISESYELA DATA SEQUENCE SKTFKKNVVA PEPYKVLEFI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.807 176.600 0.345 0.000 1.382 3 E CA 0.000 56.524 56.400 0.206 0.000 0.976 3 E CB 0.000 29.786 29.700 0.143 0.000 0.812 4 N N 1.666 120.533 118.700 0.278 0.000 2.321 4 N HA 0.549 5.289 4.740 -0.000 0.000 0.299 4 N C -1.443 174.157 175.510 0.151 0.000 1.048 4 N CA -0.580 52.596 53.050 0.210 0.000 0.836 4 N CB 2.455 40.956 38.487 0.024 0.000 1.269 4 N HN 0.227 nan 8.380 nan 0.000 0.486 5 V N 2.337 122.249 119.914 -0.004 0.000 2.495 5 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 5 V C -1.102 174.974 176.094 -0.030 0.000 1.031 5 V CA -0.804 61.365 62.300 -0.217 0.000 0.871 5 V CB 1.684 33.004 31.823 -0.839 0.000 0.988 5 V HN 0.506 nan 8.190 nan 0.000 0.432 6 L N 7.746 128.844 121.223 -0.209 0.000 2.296 6 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 6 L C -0.479 176.310 176.870 -0.135 0.000 1.023 6 L CA 0.115 54.774 54.840 -0.301 0.000 0.812 6 L CB 1.321 42.992 42.059 -0.646 0.000 1.223 6 L HN 0.622 nan 8.230 nan 0.000 0.421 7 I N 4.752 125.282 120.570 -0.068 0.000 2.315 7 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 7 I C -0.627 175.481 176.117 -0.015 0.000 1.006 7 I CA -0.347 60.924 61.300 -0.048 0.000 1.265 7 I CB 0.963 38.934 38.000 -0.049 0.000 1.387 7 I HN 0.541 nan 8.210 nan 0.000 0.475 8 C N 7.439 126.730 119.300 -0.016 0.000 2.264 8 C HA 0.531 4.991 4.460 -0.000 0.000 0.324 8 C C 0.231 175.211 174.990 -0.016 0.000 1.267 8 C CA -0.731 58.291 59.018 0.006 0.000 1.618 8 C CB -0.189 27.557 27.740 0.010 0.000 2.278 8 C HN 0.572 nan 8.230 nan 0.000 0.499 9 L N 2.869 124.091 121.223 -0.002 0.000 2.309 9 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 9 L C 0.107 176.955 176.870 -0.036 0.000 1.036 9 L CA 0.020 54.836 54.840 -0.041 0.000 0.806 9 L CB 0.809 42.856 42.059 -0.020 0.000 1.220 9 L HN 0.767 nan 8.230 nan 0.000 0.429 10 C N 0.858 120.102 119.300 -0.094 0.000 2.656 10 C HA 0.581 5.041 4.460 -0.000 0.000 0.404 10 C C 1.100 175.949 174.990 -0.235 0.000 1.423 10 C CA -0.826 58.131 59.018 -0.102 0.000 1.784 10 C CB 1.316 29.003 27.740 -0.088 0.000 2.093 10 C HN 0.913 nan 8.230 nan 0.000 0.492 11 G N 1.133 109.788 108.800 -0.241 0.000 3.209 11 G HA2 0.436 4.396 3.960 -0.000 0.000 0.274 11 G HA3 0.436 4.396 3.960 -0.000 0.000 0.274 11 G C -0.173 174.132 174.900 -0.992 0.000 0.850 11 G CA 0.403 45.210 45.100 -0.489 0.000 1.907 11 G HN 0.641 nan 8.290 nan 0.000 0.591 12 S N 0.562 115.484 115.700 -1.296 0.000 2.548 12 S HA 0.338 4.808 4.470 -0.000 0.000 0.286 12 S C 1.197 175.303 174.600 -0.824 0.000 1.098 12 S CA -0.640 57.046 58.200 -0.856 0.000 0.930 12 S CB 1.926 64.882 63.200 -0.405 0.000 1.070 12 S HN 0.075 nan 8.310 nan 0.000 0.480 13 V N 4.029 123.790 119.914 -0.255 0.000 2.594 13 V HA -0.086 4.034 4.120 -0.000 0.000 0.253 13 V C 1.979 178.055 176.094 -0.031 0.000 1.069 13 V CA 1.574 63.905 62.300 0.051 0.000 1.082 13 V CB -0.783 31.113 31.823 0.122 0.000 0.680 13 V HN 0.760 nan 8.190 nan 0.000 0.469 14 N N 0.187 118.821 118.700 -0.109 0.000 2.520 14 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 14 N C 1.997 177.442 175.510 -0.108 0.000 1.068 14 N CA 1.157 54.151 53.050 -0.095 0.000 0.911 14 N CB -0.223 38.190 38.487 -0.123 0.000 0.961 14 N HN 0.392 nan 8.380 nan 0.000 0.446 15 S N 1.003 116.613 115.700 -0.150 0.000 2.419 15 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 15 S C 1.868 176.457 174.600 -0.019 0.000 1.019 15 S CA 0.697 58.832 58.200 -0.109 0.000 0.982 15 S CB -0.345 62.779 63.200 -0.127 0.000 0.789 15 S HN 0.613 nan 8.310 nan 0.000 0.490 16 I N -0.482 120.103 120.570 0.025 0.000 3.010 16 I HA -0.026 4.144 4.170 -0.000 0.000 0.271 16 I C 0.863 177.015 176.117 0.060 0.000 1.293 16 I CA 1.301 62.631 61.300 0.051 0.000 1.452 16 I CB -0.484 37.556 38.000 0.066 0.000 1.082 16 I HN 0.106 nan 8.210 nan 0.000 0.484 17 N N 0.344 119.092 118.700 0.080 0.000 2.214 17 N HA 0.204 4.944 4.740 -0.000 0.000 0.214 17 N C 1.387 177.052 175.510 0.258 0.000 1.132 17 N CA -0.191 52.968 53.050 0.183 0.000 0.856 17 N CB 0.400 38.987 38.487 0.167 0.000 1.020 17 N HN 0.222 nan 8.380 nan 0.000 0.509 18 I N 0.475 121.121 120.570 0.127 0.000 2.423 18 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 18 I C 2.283 178.436 176.117 0.060 0.000 1.151 18 I CA 0.955 62.326 61.300 0.118 0.000 1.421 18 I CB -0.275 37.719 38.000 -0.010 0.000 1.079 18 I HN 0.093 nan 8.210 nan 0.000 0.431 19 S N 0.110 115.741 115.700 -0.115 0.000 2.368 19 S HA -0.357 4.113 4.470 -0.000 0.000 0.226 19 S C 2.078 176.394 174.600 -0.473 0.000 1.044 19 S CA 2.318 60.231 58.200 -0.479 0.000 1.062 19 S CB -0.518 62.246 63.200 -0.727 0.000 0.931 19 S HN 0.696 nan 8.310 nan 0.000 0.440 20 H N -1.245 117.681 119.070 -0.240 0.000 2.421 20 H HA 0.006 4.562 4.556 -0.000 0.000 0.298 20 H C 1.793 176.940 175.328 -0.301 0.000 1.087 20 H CA 2.039 57.912 56.048 -0.291 0.000 1.330 20 H CB -0.309 29.246 29.762 -0.345 0.000 1.388 20 H HN 0.534 nan 8.280 nan 0.000 0.526 21 Y N -0.187 120.086 120.300 -0.046 0.000 2.243 21 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 21 Y C 2.338 178.209 175.900 -0.049 0.000 1.124 21 Y CA 0.736 58.796 58.100 -0.068 0.000 1.159 21 Y CB -0.198 38.190 38.460 -0.120 0.000 1.008 21 Y HN 0.117 nan 8.280 nan 0.000 0.527 22 I N -0.219 120.402 120.570 0.085 0.000 2.163 22 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 22 I C 2.091 178.236 176.117 0.048 0.000 1.085 22 I CA 1.534 62.869 61.300 0.060 0.000 1.347 22 I CB -0.468 37.562 38.000 0.050 0.000 1.044 22 I HN 0.187 nan 8.210 nan 0.000 0.408 23 I N 0.510 121.061 120.570 -0.032 0.000 2.163 23 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 23 I C 2.634 178.764 176.117 0.022 0.000 1.085 23 I CA 1.655 62.943 61.300 -0.020 0.000 1.347 23 I CB -0.352 37.580 38.000 -0.113 0.000 1.044 23 I HN 0.263 nan 8.210 nan 0.000 0.408 24 E N 1.443 121.648 120.200 0.008 0.000 2.051 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 24 E C 2.188 178.852 176.600 0.107 0.000 0.991 24 E CA 1.360 57.783 56.400 0.040 0.000 0.799 24 E CB -0.237 29.465 29.700 0.004 0.000 0.748 24 E HN 0.388 nan 8.360 nan 0.000 0.449 25 L N 0.387 121.696 121.223 0.144 0.000 2.191 25 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 25 L C 2.169 179.213 176.870 0.288 0.000 1.103 25 L CA 0.802 55.800 54.840 0.263 0.000 0.769 25 L CB -0.301 41.889 42.059 0.217 0.000 0.908 25 L HN 0.040 nan 8.230 nan 0.000 0.438 26 K N -0.024 120.484 120.400 0.180 0.000 2.442 26 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 26 K C 2.142 178.814 176.600 0.119 0.000 1.042 26 K CA 1.204 57.585 56.287 0.157 0.000 0.958 26 K CB -0.175 32.398 32.500 0.120 0.000 0.766 26 K HN 0.414 nan 8.250 nan 0.000 0.474 27 S N -0.607 115.153 115.700 0.100 0.000 2.527 27 S HA 0.053 4.523 4.470 -0.000 0.000 0.222 27 S C 1.719 176.330 174.600 0.018 0.000 0.985 27 S CA 0.510 58.742 58.200 0.054 0.000 0.921 27 S CB 0.310 63.536 63.200 0.043 0.000 0.772 27 S HN 0.206 nan 8.310 nan 0.000 0.529 28 K N -0.988 119.421 120.400 0.014 0.000 2.511 28 K HA 0.391 4.711 4.320 -0.000 0.000 0.206 28 K C -0.930 175.444 176.600 -0.377 0.000 1.333 28 K CA -0.076 56.097 56.287 -0.190 0.000 0.957 28 K CB 0.574 32.914 32.500 -0.268 0.000 1.172 28 K HN 0.316 nan 8.250 nan 0.000 0.547 29 F N 1.202 121.190 119.950 0.064 0.000 2.492 29 F HA 0.258 4.785 4.527 -0.000 0.000 0.327 29 F C 1.088 176.926 175.800 0.062 0.000 1.079 29 F CA -0.935 57.107 58.000 0.069 0.000 0.967 29 F CB 1.373 40.428 39.000 0.091 0.000 1.169 29 F HN -0.121 nan 8.300 nan 0.000 0.472 30 D N 0.875 121.414 120.400 0.232 0.000 2.127 30 D HA -0.120 4.520 4.640 -0.000 0.000 0.206 30 D C 0.008 176.403 176.300 0.159 0.000 0.989 30 D CA 1.414 55.504 54.000 0.149 0.000 0.877 30 D CB 0.018 40.885 40.800 0.111 0.000 1.042 30 D HN 0.579 nan 8.370 nan 0.000 0.455 31 E N 0.487 120.782 120.200 0.158 0.000 2.283 31 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 31 E C -0.803 175.899 176.600 0.170 0.000 1.027 31 E CA -0.342 56.144 56.400 0.144 0.000 0.843 31 E CB 2.486 32.255 29.700 0.115 0.000 1.062 31 E HN -0.103 nan 8.360 nan 0.000 0.401 32 V N 3.796 123.795 119.914 0.141 0.000 2.350 32 V HA 0.233 4.353 4.120 -0.000 0.000 0.285 32 V C -0.425 175.731 176.094 0.103 0.000 1.014 32 V CA -0.642 61.725 62.300 0.111 0.000 0.831 32 V CB 0.959 32.845 31.823 0.105 0.000 1.000 32 V HN 0.654 nan 8.190 nan 0.000 0.433 33 N N 2.705 121.475 118.700 0.117 0.000 2.432 33 N HA 0.853 5.593 4.740 -0.000 0.000 0.292 33 N C -1.348 174.203 175.510 0.068 0.000 1.193 33 N CA -0.728 52.376 53.050 0.090 0.000 0.878 33 N CB 2.624 41.259 38.487 0.247 0.000 1.252 33 N HN 0.388 nan 8.380 nan 0.000 0.520 34 V N 1.234 121.194 119.914 0.076 0.000 2.808 34 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 34 V C -0.860 175.382 176.094 0.247 0.000 1.099 34 V CA -0.683 61.714 62.300 0.161 0.000 0.920 34 V CB 1.960 33.904 31.823 0.201 0.000 1.014 34 V HN 0.573 nan 8.190 nan 0.000 0.425 35 I N 2.495 123.198 120.570 0.221 0.000 2.730 35 I HA 0.902 5.072 4.170 -0.000 0.000 0.298 35 I C -0.366 175.863 176.117 0.188 0.000 1.089 35 I CA -0.551 60.867 61.300 0.196 0.000 1.041 35 I CB 2.103 40.192 38.000 0.148 0.000 1.235 35 I HN 0.802 nan 8.210 nan 0.000 0.423 36 A N 4.327 127.273 122.820 0.211 0.000 2.356 36 A HA 0.734 5.054 4.320 -0.000 0.000 0.323 36 A C -0.235 177.416 177.584 0.112 0.000 1.119 36 A CA -0.354 51.785 52.037 0.170 0.000 0.790 36 A CB 1.384 20.529 19.000 0.240 0.000 1.273 36 A HN 0.788 nan 8.150 nan 0.000 0.452 37 S N 0.579 116.327 115.700 0.080 0.000 2.608 37 S HA 0.221 4.691 4.470 -0.000 0.000 0.261 37 S C 1.034 175.683 174.600 0.081 0.000 1.314 37 S CA 0.577 58.815 58.200 0.065 0.000 0.992 37 S CB 0.340 63.566 63.200 0.043 0.000 0.935 37 S HN 0.681 nan 8.310 nan 0.000 0.564 38 T N 1.909 116.501 114.554 0.065 0.000 2.746 38 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 38 T C 1.565 176.304 174.700 0.065 0.000 1.039 38 T CA 1.608 63.743 62.100 0.058 0.000 1.142 38 T CB -0.628 68.266 68.868 0.044 0.000 0.866 38 T HN 0.626 nan 8.240 nan 0.000 0.444 39 N N 0.906 119.654 118.700 0.081 0.000 2.396 39 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 39 N C 2.028 177.677 175.510 0.232 0.000 1.028 39 N CA 0.876 54.000 53.050 0.123 0.000 0.893 39 N CB -0.535 38.020 38.487 0.115 0.000 0.967 39 N HN 0.511 nan 8.380 nan 0.000 0.440 40 G N 0.475 109.388 108.800 0.187 0.000 2.623 40 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 40 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 40 G C 1.668 176.736 174.900 0.280 0.000 1.138 40 G CA -0.041 45.206 45.100 0.245 0.000 0.794 40 G HN 0.245 nan 8.290 nan 0.000 0.535 41 R N 0.794 121.399 120.500 0.176 0.000 2.105 41 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 41 R C 2.502 178.852 176.300 0.083 0.000 1.135 41 R CA 1.596 57.772 56.100 0.127 0.000 0.967 41 R CB -0.212 30.134 30.300 0.077 0.000 0.861 41 R HN 0.505 nan 8.270 nan 0.000 0.442 42 K N 0.041 120.469 120.400 0.046 0.000 2.362 42 K HA -0.092 4.228 4.320 -0.000 0.000 0.200 42 K C 0.997 177.505 176.600 -0.153 0.000 1.046 42 K CA 1.259 57.489 56.287 -0.095 0.000 0.952 42 K CB 0.000 32.381 32.500 -0.199 0.000 0.753 42 K HN 0.131 nan 8.250 nan 0.000 0.466 43 F N 1.344 121.282 119.950 -0.020 0.000 2.789 43 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 43 F C 0.737 176.521 175.800 -0.027 0.000 1.132 43 F CA -0.661 57.326 58.000 -0.022 0.000 1.404 43 F CB 0.178 39.165 39.000 -0.021 0.000 1.114 43 F HN 0.081 nan 8.300 nan 0.000 0.584 44 I N -3.769 116.875 120.570 0.123 0.000 3.239 44 I HA 0.460 4.630 4.170 -0.000 0.000 0.314 44 I C -0.961 175.147 176.117 -0.015 0.000 1.126 44 I CA -1.712 59.612 61.300 0.041 0.000 0.973 44 I CB 1.295 39.298 38.000 0.006 0.000 1.252 44 I HN -0.267 nan 8.210 nan 0.000 0.463 45 N N 1.184 119.852 118.700 -0.052 0.000 2.483 45 N HA 0.390 5.130 4.740 -0.000 0.000 0.267 45 N C 0.709 176.127 175.510 -0.152 0.000 0.998 45 N CA -0.018 52.992 53.050 -0.067 0.000 0.918 45 N CB 1.916 40.384 38.487 -0.032 0.000 1.215 45 N HN 1.015 nan 8.380 nan 0.000 0.500 46 G N 2.348 111.026 108.800 -0.203 0.000 2.422 46 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 46 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 46 G C 1.084 175.858 174.900 -0.211 0.000 1.146 46 G CA 0.583 45.441 45.100 -0.402 0.000 0.769 46 G HN 0.565 nan 8.290 nan 0.000 0.547 47 E N 0.476 120.622 120.200 -0.091 0.000 2.106 47 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 47 E C 2.658 179.212 176.600 -0.077 0.000 0.984 47 E CA 0.274 56.639 56.400 -0.059 0.000 0.806 47 E CB -0.163 29.518 29.700 -0.032 0.000 0.750 47 E HN 0.347 nan 8.360 nan 0.000 0.458 48 I N 0.974 121.507 120.570 -0.061 0.000 2.226 48 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 48 I C 2.499 178.628 176.117 0.021 0.000 1.100 48 I CA 0.835 62.124 61.300 -0.018 0.000 1.374 48 I CB -0.984 37.043 38.000 0.044 0.000 1.057 48 I HN 0.115 nan 8.210 nan 0.000 0.413 49 L N 0.474 121.669 121.223 -0.046 0.000 2.042 49 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 49 L C 2.384 179.255 176.870 0.002 0.000 1.076 49 L CA 1.484 56.308 54.840 -0.026 0.000 0.749 49 L CB -0.527 41.375 42.059 -0.262 0.000 0.893 49 L HN 0.233 nan 8.230 nan 0.000 0.432 50 K N -0.529 119.832 120.400 -0.065 0.000 2.439 50 K HA -0.109 4.211 4.320 -0.000 0.000 0.197 50 K C 1.912 178.434 176.600 -0.131 0.000 1.041 50 K CA 0.381 56.639 56.287 -0.048 0.000 0.970 50 K CB 0.069 32.556 32.500 -0.022 0.000 0.773 50 K HN 0.330 nan 8.250 nan 0.000 0.479 51 Q N -0.658 118.976 119.800 -0.276 0.000 2.364 51 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 51 Q C 1.042 176.595 176.000 -0.745 0.000 0.970 51 Q CA 1.305 56.749 55.803 -0.598 0.000 0.888 51 Q CB 0.139 28.302 28.738 -0.958 0.000 0.951 51 Q HN 0.369 nan 8.270 nan 0.000 0.469 52 F N -1.204 118.728 119.950 -0.030 0.000 2.577 52 F HA 0.075 4.602 4.527 0.000 0.000 0.282 52 F C 1.404 177.202 175.800 -0.004 0.000 0.957 52 F CA -0.582 57.405 58.000 -0.022 0.000 1.168 52 F CB -0.399 38.580 39.000 -0.036 0.000 0.958 52 F HN -0.037 nan 8.300 nan 0.000 0.702 53 C N 0.941 120.341 119.300 0.166 0.000 2.480 53 C HA 0.335 4.795 4.460 -0.000 0.000 0.358 53 C C 1.473 176.498 174.990 0.058 0.000 1.309 53 C CA -0.579 58.502 59.018 0.105 0.000 2.465 53 C CB 0.948 28.742 27.740 0.090 0.000 2.379 53 C HN 0.446 nan 8.230 nan 0.000 0.642 54 D N 0.158 120.586 120.400 0.047 0.000 2.216 54 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 54 D C -0.059 176.228 176.300 -0.021 0.000 0.960 54 D CA 1.195 55.210 54.000 0.025 0.000 0.861 54 D CB 0.037 40.865 40.800 0.047 0.000 0.985 54 D HN 0.636 nan 8.370 nan 0.000 0.493 55 N N -0.025 118.625 118.700 -0.083 0.000 2.336 55 N HA 0.079 4.819 4.740 -0.000 0.000 0.290 55 N C -1.660 173.679 175.510 -0.285 0.000 1.058 55 N CA -0.473 52.428 53.050 -0.247 0.000 0.865 55 N CB 2.470 40.656 38.487 -0.502 0.000 1.581 55 N HN -0.024 nan 8.380 nan 0.000 0.480 56 Y N 2.883 123.000 120.300 -0.305 0.000 2.417 56 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 56 Y C -1.198 174.590 175.900 -0.186 0.000 0.961 56 Y CA -0.882 57.095 58.100 -0.206 0.000 1.215 56 Y CB 0.026 38.448 38.460 -0.065 0.000 1.120 56 Y HN 0.373 nan 8.280 nan 0.000 0.499 57 Y N 4.554 124.608 120.300 -0.410 0.000 2.393 57 Y HA 0.280 4.830 4.550 -0.000 0.000 0.338 57 Y C 0.161 175.706 175.900 -0.591 0.000 1.029 57 Y CA -0.419 57.468 58.100 -0.355 0.000 1.239 57 Y CB 0.624 38.999 38.460 -0.141 0.000 1.170 57 Y HN 0.515 nan 8.280 nan 0.000 0.515 58 D N 3.211 123.460 120.400 -0.252 0.000 2.420 58 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 58 D C 0.766 177.074 176.300 0.014 0.000 1.185 58 D CA -0.303 53.575 54.000 -0.204 0.000 0.904 58 D CB 0.692 41.399 40.800 -0.155 0.000 1.102 58 D HN 0.753 nan 8.370 nan 0.000 0.534 59 E N 2.579 122.807 120.200 0.047 0.000 2.160 59 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 59 E C 1.082 177.754 176.600 0.121 0.000 0.991 59 E CA 0.830 57.275 56.400 0.073 0.000 0.810 59 E CB 0.079 29.818 29.700 0.066 0.000 0.742 59 E HN 0.515 nan 8.360 nan 0.000 0.466 60 F N 0.995 120.956 119.950 0.019 0.000 2.293 60 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 60 F C 2.191 178.016 175.800 0.042 0.000 1.089 60 F CA 1.396 59.416 58.000 0.033 0.000 1.377 60 F CB 0.192 39.216 39.000 0.040 0.000 1.051 60 F HN -0.020 nan 8.300 nan 0.000 0.511 61 E N 0.023 120.321 120.200 0.164 0.000 2.170 61 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 61 E C -0.320 176.295 176.600 0.025 0.000 0.981 61 E CA 0.951 57.397 56.400 0.076 0.000 0.830 61 E CB -0.037 29.737 29.700 0.123 0.000 0.775 61 E HN 0.246 nan 8.360 nan 0.000 0.470 62 D N 0.153 120.582 120.400 0.048 0.000 2.378 62 D HA 0.137 4.777 4.640 -0.000 0.000 0.265 62 D C -2.151 174.199 176.300 0.082 0.000 1.229 62 D CA -1.409 52.631 54.000 0.067 0.000 0.914 62 D CB 1.608 42.457 40.800 0.081 0.000 1.140 62 D HN 0.064 nan 8.370 nan 0.000 0.516 63 P HA 0.002 nan 4.420 nan 0.000 0.226 63 P C 0.696 178.002 177.300 0.009 0.000 1.153 63 P CA 0.498 63.627 63.100 0.048 0.000 0.777 63 P CB 0.069 31.796 31.700 0.046 0.000 0.794 64 F N -1.055 118.891 119.950 -0.007 0.000 2.639 64 F HA 0.206 4.733 4.527 0.000 0.000 0.300 64 F C 0.947 176.754 175.800 0.012 0.000 1.109 64 F CA -0.558 57.444 58.000 0.004 0.000 1.335 64 F CB -0.574 38.425 39.000 -0.001 0.000 1.014 64 F HN -0.234 nan 8.300 nan 0.000 0.537 65 L N 1.261 122.549 121.223 0.108 0.000 2.559 65 L HA -0.087 4.253 4.340 -0.000 0.000 0.282 65 L C 0.725 177.613 176.870 0.031 0.000 1.232 65 L CA 0.286 55.159 54.840 0.054 0.000 0.885 65 L CB 0.056 42.128 42.059 0.021 0.000 1.131 65 L HN 0.164 nan 8.230 nan 0.000 0.498 66 N N 2.597 121.304 118.700 0.011 0.000 2.438 66 N HA 0.033 4.773 4.740 -0.000 0.000 0.282 66 N C 0.986 176.473 175.510 -0.039 0.000 1.037 66 N CA -0.456 52.597 53.050 0.005 0.000 0.942 66 N CB 1.029 39.495 38.487 -0.035 0.000 1.136 66 N HN 0.616 nan 8.380 nan 0.000 0.481 67 H N 2.786 121.819 119.070 -0.062 0.000 2.395 67 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 67 H C 1.352 176.659 175.328 -0.036 0.000 1.070 67 H CA 1.045 57.058 56.048 -0.058 0.000 1.356 67 H CB -0.384 29.357 29.762 -0.036 0.000 1.401 67 H HN 0.257 nan 8.280 nan 0.000 0.524 68 V N 2.334 121.919 119.914 -0.547 0.000 2.307 68 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 68 V C 2.162 178.170 176.094 -0.142 0.000 1.045 68 V CA 2.048 64.169 62.300 -0.299 0.000 1.024 68 V CB -0.390 31.238 31.823 -0.324 0.000 0.651 68 V HN 0.321 nan 8.190 nan 0.000 0.449 69 D N 0.169 120.486 120.400 -0.139 0.000 2.117 69 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 69 D C 2.085 178.352 176.300 -0.055 0.000 0.987 69 D CA 1.389 55.343 54.000 -0.078 0.000 0.829 69 D CB -0.159 40.604 40.800 -0.062 0.000 0.961 69 D HN 0.406 nan 8.370 nan 0.000 0.460 70 I N 1.165 121.686 120.570 -0.082 0.000 2.252 70 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 70 I C 2.521 178.701 176.117 0.105 0.000 1.102 70 I CA 0.816 62.074 61.300 -0.070 0.000 1.385 70 I CB -0.153 37.663 38.000 -0.307 0.000 1.064 70 I HN -0.086 nan 8.210 nan 0.000 0.414 71 A N 0.979 123.829 122.820 0.049 0.000 1.865 71 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 71 A C 2.040 179.685 177.584 0.100 0.000 1.191 71 A CA 2.284 54.375 52.037 0.091 0.000 0.623 71 A CB -1.160 17.872 19.000 0.052 0.000 0.826 71 A HN 0.499 nan 8.150 nan 0.000 0.444 72 N N -0.693 118.029 118.700 0.037 0.000 2.149 72 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 72 N C 1.845 177.356 175.510 0.001 0.000 1.019 72 N CA 1.441 54.501 53.050 0.016 0.000 0.857 72 N CB -0.165 38.315 38.487 -0.013 0.000 0.997 72 N HN 0.625 nan 8.380 nan 0.000 0.426 73 K N 0.917 121.299 120.400 -0.030 0.000 2.209 73 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 73 K C -0.267 176.149 176.600 -0.306 0.000 1.048 73 K CA 1.052 57.236 56.287 -0.173 0.000 0.940 73 K CB 0.092 32.446 32.500 -0.244 0.000 0.729 73 K HN 0.288 nan 8.250 nan 0.000 0.451 74 H N -0.382 118.716 119.070 0.046 0.000 2.472 74 H HA 0.144 4.700 4.556 -0.000 0.000 0.338 74 H C -0.335 175.026 175.328 0.054 0.000 1.133 74 H CA -0.556 55.523 56.048 0.052 0.000 1.216 74 H CB 2.009 31.795 29.762 0.040 0.000 1.497 74 H HN 0.103 nan 8.280 nan 0.000 0.500 75 D N 0.853 121.356 120.400 0.172 0.000 2.249 75 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 75 D C -0.104 176.281 176.300 0.142 0.000 0.962 75 D CA 0.993 55.085 54.000 0.153 0.000 0.860 75 D CB 0.459 41.371 40.800 0.186 0.000 0.955 75 D HN 0.116 nan 8.370 nan 0.000 0.505 76 K N 0.183 120.651 120.400 0.114 0.000 2.482 76 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 76 K C -1.347 175.260 176.600 0.011 0.000 0.936 76 K CA -0.327 55.994 56.287 0.057 0.000 0.791 76 K CB 2.079 34.581 32.500 0.002 0.000 1.213 76 K HN -0.110 nan 8.250 nan 0.000 0.428 77 I N 5.118 125.704 120.570 0.027 0.000 2.466 77 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 77 I C -0.332 175.808 176.117 0.039 0.000 1.026 77 I CA -1.034 60.263 61.300 -0.005 0.000 1.078 77 I CB 1.393 39.396 38.000 0.005 0.000 1.249 77 I HN 0.549 nan 8.210 nan 0.000 0.429 78 I N 4.475 125.070 120.570 0.042 0.000 2.646 78 I HA 0.631 4.801 4.170 -0.000 0.000 0.299 78 I C -1.147 175.023 176.117 0.088 0.000 1.036 78 I CA -0.799 60.584 61.300 0.138 0.000 1.074 78 I CB 2.388 40.535 38.000 0.246 0.000 1.258 78 I HN 0.419 nan 8.210 nan 0.000 0.430 79 I N 6.498 127.147 120.570 0.133 0.000 2.359 79 I HA 0.486 4.656 4.170 -0.000 0.000 0.284 79 I C -0.914 175.252 176.117 0.082 0.000 1.018 79 I CA -0.455 60.882 61.300 0.062 0.000 1.173 79 I CB 1.621 39.641 38.000 0.034 0.000 1.326 79 I HN 0.496 nan 8.210 nan 0.000 0.462 80 L N 9.236 130.422 121.223 -0.062 0.000 2.580 80 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 80 L C -2.667 174.034 176.870 -0.282 0.000 0.955 80 L CA -1.414 53.293 54.840 -0.223 0.000 0.886 80 L CB 2.892 44.653 42.059 -0.497 0.000 1.263 80 L HN 0.244 nan 8.230 nan 0.000 0.406 81 P HA 0.224 nan 4.420 nan 0.000 0.275 81 P C -1.056 176.168 177.300 -0.128 0.000 1.227 81 P CA -0.305 62.674 63.100 -0.201 0.000 0.781 81 P CB 1.498 33.067 31.700 -0.219 0.000 0.906 82 A N 3.049 125.824 122.820 -0.075 0.000 2.276 82 A HA 0.516 4.836 4.320 -0.000 0.000 0.300 82 A C 0.735 178.292 177.584 -0.044 0.000 1.235 82 A CA -0.305 51.708 52.037 -0.041 0.000 0.867 82 A CB -0.317 18.680 19.000 -0.005 0.000 1.137 82 A HN 0.596 nan 8.150 nan 0.000 0.527 83 T N 0.572 115.100 114.554 -0.043 0.000 2.860 83 T HA 0.226 4.576 4.350 -0.000 0.000 0.299 83 T C 1.398 176.112 174.700 0.023 0.000 1.045 83 T CA 0.267 62.352 62.100 -0.026 0.000 1.071 83 T CB 1.204 70.051 68.868 -0.035 0.000 0.985 83 T HN 0.600 nan 8.240 nan 0.000 0.537 84 S N 1.161 116.889 115.700 0.047 0.000 2.374 84 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 84 S C 2.048 176.677 174.600 0.048 0.000 1.037 84 S CA 1.975 60.218 58.200 0.072 0.000 1.024 84 S CB -0.920 62.327 63.200 0.079 0.000 0.861 84 S HN 0.901 nan 8.310 nan 0.000 0.456 85 N N 0.116 118.836 118.700 0.033 0.000 2.036 85 N HA -0.114 4.626 4.740 -0.000 0.000 0.195 85 N C 1.694 177.222 175.510 0.030 0.000 1.037 85 N CA 2.533 55.600 53.050 0.028 0.000 0.855 85 N CB -0.749 37.753 38.487 0.024 0.000 1.033 85 N HN 0.343 nan 8.380 nan 0.000 0.423 86 T N 0.412 114.981 114.554 0.026 0.000 2.777 86 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 86 T C 1.901 176.624 174.700 0.039 0.000 1.040 86 T CA 1.095 63.212 62.100 0.028 0.000 1.141 86 T CB -0.249 68.629 68.868 0.017 0.000 0.868 86 T HN 0.215 nan 8.240 nan 0.000 0.444 87 I N 1.745 122.340 120.570 0.042 0.000 2.127 87 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 87 I C 2.400 178.548 176.117 0.051 0.000 1.075 87 I CA 1.140 62.469 61.300 0.049 0.000 1.334 87 I CB -0.368 37.677 38.000 0.075 0.000 1.040 87 I HN 0.212 nan 8.210 nan 0.000 0.405 88 N N 0.856 119.584 118.700 0.047 0.000 2.244 88 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 88 N C 1.739 177.280 175.510 0.051 0.000 1.016 88 N CA 1.071 54.147 53.050 0.043 0.000 0.866 88 N CB -0.169 38.336 38.487 0.031 0.000 0.980 88 N HN 0.410 nan 8.380 nan 0.000 0.430 89 K N 0.803 121.232 120.400 0.048 0.000 2.026 89 K HA 0.017 4.337 4.320 -0.000 0.000 0.208 89 K C 2.098 178.748 176.600 0.084 0.000 1.048 89 K CA 0.800 57.116 56.287 0.049 0.000 0.929 89 K CB -0.069 32.450 32.500 0.033 0.000 0.713 89 K HN 0.135 nan 8.250 nan 0.000 0.439 90 I N 0.988 121.622 120.570 0.107 0.000 2.202 90 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 90 I C 2.504 178.769 176.117 0.247 0.000 1.091 90 I CA 0.981 62.392 61.300 0.184 0.000 1.368 90 I CB -0.442 37.640 38.000 0.136 0.000 1.058 90 I HN 0.146 nan 8.210 nan 0.000 0.410 91 A N 0.864 123.780 122.820 0.161 0.000 1.948 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 91 A C 1.871 179.571 177.584 0.192 0.000 1.177 91 A CA 1.959 54.103 52.037 0.178 0.000 0.636 91 A CB -0.584 18.476 19.000 0.100 0.000 0.815 91 A HN 0.477 nan 8.150 nan 0.000 0.449 92 N N -1.292 117.491 118.700 0.139 0.000 2.280 92 N HA 0.174 4.914 4.740 -0.000 0.000 0.192 92 N C 1.046 176.612 175.510 0.093 0.000 1.109 92 N CA 0.941 54.053 53.050 0.104 0.000 0.855 92 N CB 0.564 39.087 38.487 0.060 0.000 0.974 92 N HN 0.652 nan 8.380 nan 0.000 0.482 93 G N 1.242 110.127 108.800 0.141 0.000 2.143 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 93 G C 0.071 174.902 174.900 -0.115 0.000 0.981 93 G CA -0.273 44.878 45.100 0.085 0.000 0.665 93 G HN 0.316 nan 8.290 nan 0.000 0.528 94 I N 1.080 121.625 120.570 -0.041 0.000 2.416 94 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 94 I C 1.022 177.079 176.117 -0.100 0.000 1.051 94 I CA -0.143 61.111 61.300 -0.077 0.000 1.375 94 I CB 0.861 38.845 38.000 -0.027 0.000 1.407 94 I HN 0.391 nan 8.210 nan 0.000 0.516 95 C N 2.094 121.298 119.300 -0.160 0.000 3.445 95 C HA 0.346 4.806 4.460 -0.000 0.000 0.213 95 C C 0.435 175.347 174.990 -0.129 0.000 1.319 95 C CA -0.869 58.061 59.018 -0.147 0.000 1.402 95 C CB -0.918 26.684 27.740 -0.230 0.000 1.819 95 C HN 0.794 nan 8.230 nan 0.000 0.491 96 D N 0.545 120.895 120.400 -0.082 0.000 2.340 96 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 96 D C 0.326 176.596 176.300 -0.051 0.000 1.081 96 D CA 0.266 54.225 54.000 -0.069 0.000 0.842 96 D CB 0.000 40.772 40.800 -0.048 0.000 0.934 96 D HN 0.723 nan 8.370 nan 0.000 0.511 97 N N -1.035 117.637 118.700 -0.047 0.000 2.774 97 N HA 0.193 4.933 4.740 -0.000 0.000 0.264 97 N C 0.218 175.702 175.510 -0.043 0.000 1.415 97 N CA -0.993 52.038 53.050 -0.032 0.000 0.815 97 N CB 0.994 39.482 38.487 0.001 0.000 1.514 97 N HN -0.123 nan 8.380 nan 0.000 0.523 98 L N 0.222 121.429 121.223 -0.028 0.000 2.017 98 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 98 L C 1.854 178.719 176.870 -0.009 0.000 1.073 98 L CA 1.405 56.227 54.840 -0.030 0.000 0.745 98 L CB -0.909 41.138 42.059 -0.020 0.000 0.894 98 L HN 0.751 nan 8.230 nan 0.000 0.432 99 L N -1.174 120.054 121.223 0.009 0.000 2.013 99 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 99 L C 2.373 179.261 176.870 0.030 0.000 1.073 99 L CA 1.790 56.643 54.840 0.022 0.000 0.753 99 L CB -0.227 41.852 42.059 0.032 0.000 0.890 99 L HN 0.333 nan 8.230 nan 0.000 0.432 100 L N -0.892 120.345 121.223 0.023 0.000 2.141 100 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 100 L C 2.407 179.307 176.870 0.048 0.000 1.094 100 L CA 1.465 56.328 54.840 0.039 0.000 0.763 100 L CB -0.766 41.301 42.059 0.014 0.000 0.908 100 L HN 0.278 nan 8.230 nan 0.000 0.437 101 T N -0.074 114.477 114.554 -0.005 0.000 2.857 101 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 101 T C 1.936 176.688 174.700 0.085 0.000 1.048 101 T CA 0.952 63.031 62.100 -0.035 0.000 1.139 101 T CB -0.089 68.651 68.868 -0.213 0.000 0.874 101 T HN 0.139 nan 8.240 nan 0.000 0.455 102 I N 1.120 121.742 120.570 0.086 0.000 2.099 102 I HA -0.240 3.930 4.170 -0.000 0.000 0.239 102 I C 2.651 178.845 176.117 0.128 0.000 1.066 102 I CA 1.110 62.474 61.300 0.107 0.000 1.324 102 I CB -0.497 37.524 38.000 0.035 0.000 1.037 102 I HN 0.312 nan 8.210 nan 0.000 0.401 103 C N -0.390 118.988 119.300 0.129 0.000 2.413 103 C HA -0.237 4.223 4.460 -0.000 0.000 0.277 103 C C 2.799 177.962 174.990 0.290 0.000 1.265 103 C CA 1.223 60.347 59.018 0.176 0.000 1.752 103 C CB -1.592 26.236 27.740 0.147 0.000 1.998 103 C HN 0.557 nan 8.230 nan 0.000 0.489 104 H N 0.897 120.063 119.070 0.159 0.000 2.457 104 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 104 H C 1.930 177.246 175.328 -0.020 0.000 1.092 104 H CA 2.016 58.117 56.048 0.088 0.000 1.309 104 H CB -0.128 29.636 29.762 0.004 0.000 1.382 104 H HN 0.380 nan 8.280 nan 0.000 0.535 105 T N -1.042 113.540 114.554 0.048 0.000 3.081 105 T HA 0.287 4.637 4.350 -0.000 0.000 0.255 105 T C 0.894 175.596 174.700 0.004 0.000 1.113 105 T CA 0.728 62.828 62.100 -0.001 0.000 1.082 105 T CB 0.172 69.113 68.868 0.122 0.000 0.939 105 T HN 0.453 nan 8.240 nan 0.000 0.506 106 A N -0.111 122.767 122.820 0.096 0.000 2.806 106 A HA 0.512 4.832 4.320 -0.000 0.000 0.266 106 A C 0.698 178.425 177.584 0.239 0.000 0.926 106 A CA -0.486 51.630 52.037 0.131 0.000 1.068 106 A CB -0.572 18.496 19.000 0.112 0.000 1.189 106 A HN 0.209 nan 8.150 nan 0.000 0.481 107 F N 1.480 121.418 119.950 -0.020 0.000 2.154 107 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 107 F C 2.026 177.838 175.800 0.020 0.000 1.087 107 F CA 2.248 60.249 58.000 0.002 0.000 1.274 107 F CB -0.433 38.560 39.000 -0.013 0.000 1.009 107 F HN 0.502 nan 8.300 nan 0.000 0.485 108 E N -0.200 120.115 120.200 0.192 0.000 2.265 108 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 108 E C 1.518 178.169 176.600 0.085 0.000 0.996 108 E CA 1.179 57.647 56.400 0.112 0.000 0.832 108 E CB -0.444 29.304 29.700 0.081 0.000 0.756 108 E HN 0.324 nan 8.360 nan 0.000 0.491 109 K N -0.215 120.241 120.400 0.093 0.000 2.358 109 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 109 K C -0.332 176.310 176.600 0.071 0.000 1.030 109 K CA -0.381 55.956 56.287 0.082 0.000 1.097 109 K CB 0.528 33.083 32.500 0.091 0.000 0.862 109 K HN 0.019 nan 8.250 nan 0.000 0.534 110 L N 1.165 122.421 121.223 0.056 0.000 2.275 110 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 110 L C -0.846 176.033 176.870 0.016 0.000 1.046 110 L CA 0.171 55.028 54.840 0.029 0.000 0.805 110 L CB 1.604 43.657 42.059 -0.011 0.000 1.193 110 L HN -0.157 nan 8.230 nan 0.000 0.426 111 S N 5.651 121.376 115.700 0.041 0.000 2.502 111 S HA 0.675 5.144 4.470 -0.000 0.000 0.304 111 S C -0.550 173.989 174.600 -0.102 0.000 1.097 111 S CA -0.450 57.765 58.200 0.024 0.000 1.045 111 S CB 1.236 64.532 63.200 0.159 0.000 1.019 111 S HN 0.463 nan 8.310 nan 0.000 0.481 112 I N 2.861 123.280 120.570 -0.253 0.000 2.433 112 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 112 I C -1.375 174.463 176.117 -0.465 0.000 1.001 112 I CA -0.599 60.567 61.300 -0.223 0.000 1.119 112 I CB 1.340 39.281 38.000 -0.098 0.000 1.289 112 I HN 0.531 nan 8.210 nan 0.000 0.438 113 F N 6.623 126.490 119.950 -0.139 0.000 2.359 113 F HA 0.410 4.937 4.527 -0.000 0.000 0.370 113 F C -2.276 173.399 175.800 -0.209 0.000 1.077 113 F CA -2.455 55.412 58.000 -0.221 0.000 1.136 113 F CB 0.650 39.452 39.000 -0.331 0.000 1.387 113 F HN 0.158 nan 8.300 nan 0.000 0.468 114 P HA 0.051 nan 4.420 nan 0.000 0.268 114 P C -0.753 176.425 177.300 -0.202 0.000 1.205 114 P CA -0.047 62.954 63.100 -0.165 0.000 0.771 114 P CB 0.555 32.013 31.700 -0.404 0.000 0.858 115 N N 2.444 121.056 118.700 -0.148 0.000 2.571 115 N HA 0.547 5.287 4.740 -0.000 0.000 0.286 115 N C -1.223 174.227 175.510 -0.099 0.000 1.138 115 N CA -0.470 52.491 53.050 -0.147 0.000 0.859 115 N CB 0.397 38.797 38.487 -0.146 0.000 1.414 115 N HN 0.328 nan 8.380 nan 0.000 0.529 116 M N 0.562 120.111 119.600 -0.085 0.000 2.790 116 M HA 0.379 4.859 4.480 -0.000 0.000 0.272 116 M C -1.607 174.695 176.300 0.003 0.000 1.168 116 M CA -1.007 54.283 55.300 -0.017 0.000 0.829 116 M CB 1.142 33.774 32.600 0.054 0.000 1.675 116 M HN 0.189 nan 8.290 nan 0.000 0.505 117 N N 1.116 119.833 118.700 0.028 0.000 2.353 117 N HA -0.003 4.737 4.740 -0.000 0.000 0.248 117 N C 0.522 176.092 175.510 0.099 0.000 1.240 117 N CA 0.038 53.116 53.050 0.047 0.000 0.862 117 N CB 0.972 39.484 38.487 0.041 0.000 1.086 117 N HN 0.776 nan 8.380 nan 0.000 0.453 118 L N 5.456 126.739 121.223 0.101 0.000 2.081 118 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 118 L C 2.337 179.297 176.870 0.150 0.000 1.080 118 L CA 1.721 56.656 54.840 0.159 0.000 0.754 118 L CB -0.319 41.810 42.059 0.118 0.000 0.893 118 L HN 0.600 nan 8.230 nan 0.000 0.433 119 R N -1.432 119.124 120.500 0.094 0.000 2.152 119 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 119 R C 2.073 178.412 176.300 0.066 0.000 1.117 119 R CA 1.761 57.900 56.100 0.065 0.000 0.981 119 R CB -0.363 29.963 30.300 0.045 0.000 0.870 119 R HN 0.451 nan 8.270 nan 0.000 0.451 120 M N -1.044 118.614 119.600 0.096 0.000 2.216 120 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 120 M C 2.149 178.535 176.300 0.144 0.000 1.080 120 M CA 1.269 56.628 55.300 0.099 0.000 1.153 120 M CB -0.362 32.298 32.600 0.101 0.000 1.356 120 M HN 0.297 nan 8.290 nan 0.000 0.432 121 W N 2.117 123.412 121.300 -0.008 0.000 2.338 121 W HA -0.220 4.440 4.660 -0.000 0.000 0.304 121 W C 1.285 177.798 176.519 -0.010 0.000 1.212 121 W CA 1.684 59.023 57.345 -0.010 0.000 1.264 121 W CB -0.054 29.400 29.460 -0.009 0.000 1.142 121 W HN 0.280 nan 8.180 nan 0.000 0.512 122 E N 0.150 120.340 120.200 -0.018 0.000 2.482 122 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 122 E C 0.766 177.297 176.600 -0.115 0.000 1.047 122 E CA -0.201 56.128 56.400 -0.118 0.000 0.869 122 E CB -0.393 29.296 29.700 -0.018 0.000 0.836 122 E HN 0.082 nan 8.360 nan 0.000 0.520 123 N N 2.103 120.754 118.700 -0.081 0.000 2.359 123 N HA -0.057 4.683 4.740 -0.000 0.000 0.261 123 N C -1.587 173.856 175.510 -0.112 0.000 1.267 123 N CA -0.867 52.141 53.050 -0.069 0.000 0.864 123 N CB 1.053 39.517 38.487 -0.037 0.000 1.063 123 N HN -0.070 nan 8.380 nan 0.000 0.474 124 P HA -0.125 nan 4.420 nan 0.000 0.218 124 P C 1.476 178.720 177.300 -0.094 0.000 1.149 124 P CA 0.783 63.825 63.100 -0.098 0.000 0.817 124 P CB 0.340 32.000 31.700 -0.066 0.000 0.785 125 V N 0.565 120.438 119.914 -0.069 0.000 2.261 125 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 125 V C 2.625 178.677 176.094 -0.071 0.000 1.047 125 V CA 2.744 65.012 62.300 -0.053 0.000 1.015 125 V CB -2.020 29.785 31.823 -0.030 0.000 0.642 125 V HN 0.169 nan 8.190 nan 0.000 0.446 126 T N -0.288 114.215 114.554 -0.085 0.000 2.635 126 T HA -0.320 4.030 4.350 -0.000 0.000 0.267 126 T C 1.932 176.508 174.700 -0.207 0.000 1.040 126 T CA 2.032 64.066 62.100 -0.110 0.000 1.156 126 T CB -0.378 68.423 68.868 -0.112 0.000 0.863 126 T HN 0.547 nan 8.240 nan 0.000 0.430 127 Q N 0.770 120.396 119.800 -0.290 0.000 2.077 127 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 127 Q C 2.455 178.333 176.000 -0.204 0.000 0.989 127 Q CA 1.319 56.917 55.803 -0.341 0.000 0.853 127 Q CB -0.268 28.279 28.738 -0.319 0.000 0.907 127 Q HN 0.446 nan 8.270 nan 0.000 0.418 128 N N 0.535 119.152 118.700 -0.138 0.000 2.166 128 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 128 N C 1.334 176.801 175.510 -0.072 0.000 1.019 128 N CA 0.996 53.991 53.050 -0.092 0.000 0.856 128 N CB -0.324 38.126 38.487 -0.062 0.000 0.993 128 N HN 0.267 nan 8.380 nan 0.000 0.426 129 N N 0.922 119.584 118.700 -0.063 0.000 2.216 129 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 129 N C 1.719 177.211 175.510 -0.031 0.000 1.017 129 N CA 0.237 53.273 53.050 -0.023 0.000 0.861 129 N CB -0.136 38.350 38.487 -0.002 0.000 0.986 129 N HN 0.167 nan 8.380 nan 0.000 0.428 130 I N 1.555 122.085 120.570 -0.067 0.000 2.194 130 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 130 I C 2.198 178.280 176.117 -0.058 0.000 1.093 130 I CA 1.175 62.443 61.300 -0.053 0.000 1.355 130 I CB -0.723 37.214 38.000 -0.105 0.000 1.046 130 I HN 0.163 nan 8.210 nan 0.000 0.413 131 R N -0.146 120.303 120.500 -0.084 0.000 2.075 131 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 131 R C 2.195 178.429 176.300 -0.111 0.000 1.126 131 R CA 0.945 56.992 56.100 -0.089 0.000 0.963 131 R CB -0.453 29.791 30.300 -0.095 0.000 0.858 131 R HN 0.202 nan 8.270 nan 0.000 0.435 132 L N 1.301 122.465 121.223 -0.098 0.000 2.017 132 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 132 L C 1.990 178.801 176.870 -0.097 0.000 1.073 132 L CA 1.641 56.404 54.840 -0.129 0.000 0.745 132 L CB -0.647 41.412 42.059 -0.001 0.000 0.894 132 L HN 0.153 nan 8.230 nan 0.000 0.432 133 L N -0.832 120.377 121.223 -0.023 0.000 2.083 133 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 133 L C 2.584 179.416 176.870 -0.063 0.000 1.083 133 L CA 1.408 56.222 54.840 -0.043 0.000 0.752 133 L CB -0.482 41.522 42.059 -0.091 0.000 0.899 133 L HN 0.292 nan 8.230 nan 0.000 0.433 134 K N -0.339 120.022 120.400 -0.065 0.000 2.062 134 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 134 K C 1.656 178.215 176.600 -0.067 0.000 1.051 134 K CA 1.306 57.562 56.287 -0.051 0.000 0.941 134 K CB -0.141 32.335 32.500 -0.040 0.000 0.719 134 K HN 0.214 nan 8.250 nan 0.000 0.440 135 D N 0.011 120.320 120.400 -0.153 0.000 2.182 135 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 135 D C 0.961 177.158 176.300 -0.172 0.000 0.986 135 D CA 1.242 55.099 54.000 -0.238 0.000 0.847 135 D CB -0.055 40.480 40.800 -0.442 0.000 0.942 135 D HN 0.212 nan 8.370 nan 0.000 0.467 136 Y N -0.625 119.711 120.300 0.061 0.000 2.532 136 Y HA 0.387 4.937 4.550 -0.000 0.000 0.283 136 Y C 1.748 177.722 175.900 0.123 0.000 1.181 136 Y CA -0.115 58.062 58.100 0.129 0.000 1.256 136 Y CB 0.382 39.002 38.460 0.266 0.000 1.112 136 Y HN 0.017 nan 8.280 nan 0.000 0.521 137 G N -0.519 108.373 108.800 0.154 0.000 2.159 137 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 137 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 137 G C -0.184 174.733 174.900 0.029 0.000 0.986 137 G CA 0.047 45.203 45.100 0.094 0.000 0.651 137 G HN 0.094 nan 8.290 nan 0.000 0.523 138 V N 1.774 121.659 119.914 -0.049 0.000 2.530 138 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 138 V C 0.874 176.941 176.094 -0.045 0.000 1.048 138 V CA 0.151 62.380 62.300 -0.119 0.000 0.997 138 V CB 1.600 33.239 31.823 -0.307 0.000 0.987 138 V HN 0.394 nan 8.190 nan 0.000 0.477 139 S N 6.082 121.779 115.700 -0.005 0.000 2.489 139 S HA 0.524 4.994 4.470 -0.000 0.000 0.277 139 S C -0.278 174.393 174.600 0.119 0.000 1.230 139 S CA -0.454 57.796 58.200 0.084 0.000 1.053 139 S CB 0.478 63.716 63.200 0.063 0.000 0.955 139 S HN 0.444 nan 8.310 nan 0.000 0.488 140 I N 3.485 124.124 120.570 0.115 0.000 2.362 140 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 140 I C -0.089 175.952 176.117 -0.127 0.000 0.994 140 I CA -0.886 60.400 61.300 -0.025 0.000 1.158 140 I CB 0.468 38.484 38.000 0.026 0.000 1.315 140 I HN 0.664 nan 8.210 nan 0.000 0.451 141 Y N 9.620 129.463 120.300 -0.761 0.000 2.717 141 Y HA 0.091 4.641 4.550 0.000 0.000 0.330 141 Y C -1.515 174.137 175.900 -0.413 0.000 1.217 141 Y CA -0.959 56.498 58.100 -1.071 0.000 1.506 141 Y CB 0.560 38.359 38.460 -1.102 0.000 1.268 141 Y HN 0.372 nan 8.280 nan 0.000 0.561 142 P HA 0.157 nan 4.420 nan 0.000 0.237 142 P C -0.927 176.074 177.300 -0.498 0.000 1.788 142 P CA 0.011 62.843 63.100 -0.447 0.000 1.061 142 P CB -0.527 30.980 31.700 -0.322 0.000 1.967 143 A N 2.782 125.447 122.820 -0.259 0.000 2.462 143 A HA 0.212 4.532 4.320 -0.000 0.000 0.243 143 A C 0.468 177.961 177.584 -0.150 0.000 1.076 143 A CA 0.054 52.047 52.037 -0.072 0.000 0.773 143 A CB -0.183 18.733 19.000 -0.141 0.000 1.010 143 A HN 0.352 nan 8.150 nan 0.000 0.493 144 N N 0.285 118.937 118.700 -0.081 0.000 2.459 144 N HA 0.557 5.297 4.740 -0.000 0.000 0.288 144 N C -0.551 174.914 175.510 -0.075 0.000 1.186 144 N CA -0.687 52.328 53.050 -0.059 0.000 0.917 144 N CB 0.756 39.232 38.487 -0.019 0.000 1.219 144 N HN 0.515 nan 8.380 nan 0.000 0.525 145 I N 0.825 121.375 120.570 -0.033 0.000 2.529 145 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 145 I C 0.151 176.265 176.117 -0.005 0.000 1.082 145 I CA -0.125 61.162 61.300 -0.021 0.000 1.406 145 I CB 0.768 38.790 38.000 0.035 0.000 1.405 145 I HN 0.428 nan 8.210 nan 0.000 0.548 146 S N 4.069 119.765 115.700 -0.006 0.000 2.548 146 S HA 0.545 5.015 4.470 -0.000 0.000 0.286 146 S C -0.867 173.754 174.600 0.034 0.000 1.098 146 S CA -0.966 57.242 58.200 0.014 0.000 0.930 146 S CB 2.240 65.442 63.200 0.004 0.000 1.070 146 S HN 0.683 nan 8.310 nan 0.000 0.480 147 E N 1.325 121.561 120.200 0.060 0.000 2.235 147 E HA 0.553 4.903 4.350 -0.000 0.000 0.252 147 E C -1.169 175.534 176.600 0.172 0.000 0.886 147 E CA -0.455 56.006 56.400 0.102 0.000 0.767 147 E CB 1.008 30.762 29.700 0.089 0.000 1.205 147 E HN 0.777 nan 8.360 nan 0.000 0.421 148 S N 2.788 118.599 115.700 0.185 0.000 2.599 148 S HA 0.298 4.768 4.470 -0.000 0.000 0.287 148 S C -0.780 173.926 174.600 0.177 0.000 1.105 148 S CA -0.867 57.472 58.200 0.233 0.000 0.899 148 S CB 0.683 63.956 63.200 0.121 0.000 1.100 148 S HN 0.527 nan 8.310 nan 0.000 0.482 149 Y N 1.816 122.055 120.300 -0.101 0.000 2.650 149 Y HA 0.141 4.691 4.550 -0.000 0.000 0.331 149 Y C 0.613 176.369 175.900 -0.240 0.000 1.165 149 Y CA 0.455 58.240 58.100 -0.525 0.000 1.473 149 Y CB 0.265 38.339 38.460 -0.644 0.000 1.224 149 Y HN 0.763 nan 8.280 nan 0.000 0.533 150 E N 6.594 126.448 120.200 -0.576 0.000 2.081 150 E HA 0.141 4.491 4.350 -0.000 0.000 0.281 150 E C 0.415 176.696 176.600 -0.532 0.000 0.986 150 E CA -0.273 55.899 56.400 -0.381 0.000 0.796 150 E CB 0.690 30.237 29.700 -0.254 0.000 1.085 150 E HN 0.951 nan 8.360 nan 0.000 0.398 151 L N 3.354 124.415 121.223 -0.270 0.000 2.131 151 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 151 L C 2.239 179.022 176.870 -0.146 0.000 1.092 151 L CA 1.268 56.014 54.840 -0.157 0.000 0.759 151 L CB -0.258 41.798 42.059 -0.005 0.000 0.903 151 L HN 0.615 nan 8.230 nan 0.000 0.435 152 A N -0.346 122.395 122.820 -0.132 0.000 1.930 152 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 152 A C 2.410 179.931 177.584 -0.105 0.000 1.175 152 A CA 1.851 53.834 52.037 -0.089 0.000 0.627 152 A CB -0.372 18.593 19.000 -0.058 0.000 0.815 152 A HN 0.507 nan 8.150 nan 0.000 0.443 153 S N -2.117 113.487 115.700 -0.161 0.000 2.511 153 S HA 0.177 4.647 4.470 -0.000 0.000 0.214 153 S C 0.665 175.150 174.600 -0.190 0.000 0.997 153 S CA 0.489 58.600 58.200 -0.147 0.000 0.908 153 S CB -0.139 62.978 63.200 -0.137 0.000 0.803 153 S HN 0.456 nan 8.310 nan 0.000 0.504 154 K N 1.789 121.997 120.400 -0.319 0.000 3.096 154 K HA -0.142 4.178 4.320 -0.000 0.000 0.266 154 K C -0.205 176.171 176.600 -0.374 0.000 1.043 154 K CA 1.022 57.096 56.287 -0.354 0.000 0.758 154 K CB -2.568 29.895 32.500 -0.063 0.000 1.260 154 K HN 0.833 nan 8.250 nan 0.000 0.481 155 T N -3.486 110.736 114.554 -0.553 0.000 2.843 155 T HA 0.658 5.008 4.350 -0.000 0.000 0.302 155 T C -0.295 174.149 174.700 -0.426 0.000 1.232 155 T CA -1.016 60.901 62.100 -0.305 0.000 1.009 155 T CB 1.164 69.980 68.868 -0.087 0.000 1.254 155 T HN 0.047 nan 8.240 nan 0.000 0.504 156 F N 1.461 121.391 119.950 -0.033 0.000 2.412 156 F HA 0.594 5.121 4.527 0.000 0.000 0.348 156 F C 1.159 176.950 175.800 -0.015 0.000 1.102 156 F CA -0.271 57.739 58.000 0.016 0.000 1.196 156 F CB 1.035 40.086 39.000 0.085 0.000 1.144 156 F HN 0.281 nan 8.300 nan 0.000 0.541 157 K N 2.886 123.369 120.400 0.138 0.000 2.469 157 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 157 K C -1.079 175.570 176.600 0.082 0.000 0.939 157 K CA -1.078 55.252 56.287 0.073 0.000 0.812 157 K CB 2.927 35.429 32.500 0.005 0.000 1.301 157 K HN 0.536 nan 8.250 nan 0.000 0.433 158 K N 2.234 122.673 120.400 0.065 0.000 2.185 158 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 158 K C -0.393 176.229 176.600 0.037 0.000 0.987 158 K CA -0.670 55.651 56.287 0.056 0.000 0.865 158 K CB 1.115 33.650 32.500 0.059 0.000 1.090 158 K HN 0.504 nan 8.250 nan 0.000 0.450 159 N N 0.688 119.397 118.700 0.014 0.000 2.647 159 N HA 0.295 5.035 4.740 -0.000 0.000 0.266 159 N C -1.155 174.314 175.510 -0.069 0.000 1.373 159 N CA -0.659 52.381 53.050 -0.017 0.000 0.807 159 N CB 2.140 40.607 38.487 -0.034 0.000 1.513 159 N HN 0.271 nan 8.380 nan 0.000 0.505 160 V N -1.245 118.575 119.914 -0.156 0.000 2.532 160 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 160 V C 0.318 176.279 176.094 -0.220 0.000 1.041 160 V CA -0.678 61.452 62.300 -0.283 0.000 0.926 160 V CB 0.983 32.402 31.823 -0.674 0.000 0.992 160 V HN 0.452 nan 8.190 nan 0.000 0.457 161 V N 1.358 121.167 119.914 -0.176 0.000 2.914 161 V HA 0.992 5.112 4.120 -0.000 0.000 0.314 161 V C 0.478 176.485 176.094 -0.145 0.000 1.084 161 V CA -0.532 61.685 62.300 -0.139 0.000 0.963 161 V CB 1.290 33.057 31.823 -0.094 0.000 1.025 161 V HN 1.783 nan 8.190 nan 0.000 0.432 162 A N 4.600 127.321 122.820 -0.166 0.000 2.540 162 A HA 0.582 4.902 4.320 -0.000 0.000 0.239 162 A C -1.707 175.741 177.584 -0.226 0.000 1.061 162 A CA -0.506 51.395 52.037 -0.227 0.000 0.758 162 A CB -0.668 18.145 19.000 -0.311 0.000 0.991 162 A HN 0.919 nan 8.150 nan 0.000 0.502 163 P HA 0.255 nan 4.420 nan 0.000 0.276 163 P C -0.498 176.658 177.300 -0.239 0.000 1.252 163 P CA -0.407 62.485 63.100 -0.347 0.000 0.802 163 P CB 0.528 31.801 31.700 -0.712 0.000 1.035 164 E N 1.509 121.568 120.200 -0.235 0.000 2.425 164 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 164 E C -1.613 174.810 176.600 -0.296 0.000 1.151 164 E CA -1.148 55.114 56.400 -0.230 0.000 0.958 164 E CB -0.787 28.811 29.700 -0.171 0.000 0.968 164 E HN 0.333 nan 8.360 nan 0.000 0.451 165 P HA -0.282 nan 4.420 nan 0.000 0.217 165 P C 1.103 178.347 177.300 -0.094 0.000 1.162 165 P CA 1.729 64.621 63.100 -0.347 0.000 0.901 165 P CB -0.164 31.286 31.700 -0.416 0.000 0.793 166 Y N -0.548 119.705 120.300 -0.078 0.000 2.200 166 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 166 Y C 1.901 177.832 175.900 0.052 0.000 1.137 166 Y CA 1.198 59.297 58.100 -0.002 0.000 1.163 166 Y CB -1.381 37.076 38.460 -0.004 0.000 0.988 166 Y HN -0.251 nan 8.280 nan 0.000 0.518 167 K N 0.984 120.920 120.400 -0.773 0.000 2.103 167 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 167 K C 2.191 178.758 176.600 -0.056 0.000 1.048 167 K CA 1.530 57.564 56.287 -0.421 0.000 0.930 167 K CB -0.796 31.405 32.500 -0.498 0.000 0.716 167 K HN 0.418 nan 8.250 nan 0.000 0.444 168 V N 1.532 121.363 119.914 -0.138 0.000 2.287 168 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 168 V C 2.430 178.654 176.094 0.218 0.000 1.053 168 V CA 1.436 63.718 62.300 -0.030 0.000 1.027 168 V CB -0.497 31.185 31.823 -0.235 0.000 0.646 168 V HN 0.091 nan 8.190 nan 0.000 0.447 169 L N -0.087 121.246 121.223 0.183 0.000 2.042 169 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 169 L C 2.482 179.502 176.870 0.251 0.000 1.076 169 L CA 1.843 56.829 54.840 0.244 0.000 0.749 169 L CB -0.900 41.280 42.059 0.202 0.000 0.893 169 L HN 0.383 nan 8.230 nan 0.000 0.432 170 E N -1.587 118.760 120.200 0.246 0.000 2.110 170 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 170 E C 2.133 178.905 176.600 0.286 0.000 0.988 170 E CA 1.308 57.855 56.400 0.245 0.000 0.804 170 E CB -0.188 29.666 29.700 0.257 0.000 0.745 170 E HN 0.454 nan 8.360 nan 0.000 0.458 171 F N 1.415 121.505 119.950 0.234 0.000 2.234 171 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 171 F C 1.349 177.275 175.800 0.210 0.000 1.089 171 F CA 0.320 58.477 58.000 0.261 0.000 1.343 171 F CB 0.299 39.551 39.000 0.421 0.000 1.040 171 F HN -0.127 nan 8.300 nan 0.000 0.498 172 I N 0.000 120.759 120.570 0.315 0.000 2.984 172 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 172 I CA 0.000 61.436 61.300 0.227 0.000 1.566 172 I CB 0.000 38.221 38.000 0.368 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494