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 3gnm_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVLMTQTPLS LPVNLGDQAS IScRSSQTIV YSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEADDLGV YYcFQGSHVP DATA SEQUENCE FTFGSGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNGWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.578 176.600 -0.037 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 V N 2.281 122.166 119.914 -0.048 0.000 2.455 2 V HA 0.139 4.257 4.120 -0.003 0.000 0.273 2 V C 0.010 176.089 176.094 -0.025 0.000 1.045 2 V CA -0.204 62.059 62.300 -0.062 0.000 0.976 2 V CB 0.402 32.177 31.823 -0.080 0.000 0.993 2 V HN 0.447 nan 8.190 nan 0.000 0.475 3 L N 6.783 128.000 121.223 -0.011 0.000 2.319 3 L HA 0.399 4.737 4.340 -0.003 0.000 0.280 3 L C 0.109 176.992 176.870 0.021 0.000 1.099 3 L CA 0.373 55.222 54.840 0.014 0.000 0.828 3 L CB 0.922 42.994 42.059 0.021 0.000 1.150 3 L HN 0.507 nan 8.230 nan 0.000 0.442 4 M N 3.994 123.615 119.600 0.035 0.000 2.036 4 M HA 0.298 4.776 4.480 -0.003 0.000 0.337 4 M C -0.478 175.869 176.300 0.079 0.000 1.012 4 M CA -0.268 55.056 55.300 0.039 0.000 0.962 4 M CB 0.725 33.333 32.600 0.013 0.000 1.423 4 M HN 0.435 nan 8.290 nan 0.000 0.405 5 T N 3.607 118.211 114.554 0.083 0.000 2.749 5 T HA 0.493 4.841 4.350 -0.003 0.000 0.287 5 T C 0.142 174.915 174.700 0.122 0.000 0.970 5 T CA -0.457 61.700 62.100 0.096 0.000 0.980 5 T CB 1.326 70.242 68.868 0.079 0.000 0.924 5 T HN 0.486 nan 8.240 nan 0.000 0.456 6 Q N 1.756 121.637 119.800 0.135 0.000 2.306 6 Q HA 0.685 5.023 4.340 -0.003 0.000 0.265 6 Q C -0.353 175.727 176.000 0.133 0.000 1.022 6 Q CA -0.914 54.991 55.803 0.170 0.000 0.853 6 Q CB 2.087 30.946 28.738 0.201 0.000 1.327 6 Q HN 0.815 nan 8.270 nan 0.000 0.449 7 T N -1.442 113.192 114.554 0.135 0.000 2.900 7 T HA 0.618 4.966 4.350 -0.003 0.000 0.303 7 T C -2.777 171.976 174.700 0.088 0.000 1.142 7 T CA -1.790 60.366 62.100 0.094 0.000 1.007 7 T CB 1.824 70.737 68.868 0.076 0.000 1.156 7 T HN 0.290 nan 8.240 nan 0.000 0.490 8 P HA 0.254 nan 4.420 nan 0.000 0.277 8 P C 0.726 178.062 177.300 0.059 0.000 1.271 8 P CA -0.741 62.390 63.100 0.052 0.000 0.795 8 P CB 0.935 32.656 31.700 0.035 0.000 1.101 9 L N -0.253 121.001 121.223 0.051 0.000 2.156 9 L HA 0.109 4.447 4.340 -0.003 0.000 0.208 9 L C 0.861 177.758 176.870 0.045 0.000 1.095 9 L CA 1.669 56.538 54.840 0.049 0.000 0.770 9 L CB -0.408 41.676 42.059 0.041 0.000 0.914 9 L HN 0.424 nan 8.230 nan 0.000 0.439 10 S N -0.633 115.093 115.700 0.043 0.000 2.541 10 S HA 0.587 5.055 4.470 -0.003 0.000 0.280 10 S C -1.598 173.029 174.600 0.044 0.000 1.112 10 S CA -0.721 57.507 58.200 0.047 0.000 0.925 10 S CB 1.221 64.445 63.200 0.040 0.000 1.067 10 S HN 0.114 nan 8.310 nan 0.000 0.479 11 L N 5.826 127.079 121.223 0.049 0.000 2.454 11 L HA 0.675 5.014 4.340 -0.003 0.000 0.258 11 L C -2.984 173.910 176.870 0.040 0.000 1.025 11 L CA -2.048 52.811 54.840 0.032 0.000 0.901 11 L CB 1.086 43.149 42.059 0.007 0.000 1.210 11 L HN 0.360 nan 8.230 nan 0.000 0.457 12 P HA 0.437 nan 4.420 nan 0.000 0.285 12 P C -1.276 176.044 177.300 0.033 0.000 1.259 12 P CA -0.246 62.890 63.100 0.061 0.000 0.794 12 P CB 1.901 33.646 31.700 0.076 0.000 0.940 13 V N 3.892 123.822 119.914 0.027 0.000 2.851 13 V HA 0.339 4.457 4.120 -0.003 0.000 0.307 13 V C -1.013 175.074 176.094 -0.011 0.000 1.129 13 V CA -0.860 61.438 62.300 -0.003 0.000 0.932 13 V CB 2.106 33.913 31.823 -0.027 0.000 1.024 13 V HN 0.405 nan 8.190 nan 0.000 0.426 14 N N 4.561 123.248 118.700 -0.022 0.000 2.503 14 N HA 0.373 5.111 4.740 -0.003 0.000 0.267 14 N C -0.258 175.226 175.510 -0.042 0.000 1.214 14 N CA -0.233 52.796 53.050 -0.036 0.000 0.959 14 N CB 1.272 39.739 38.487 -0.033 0.000 1.142 14 N HN 0.632 nan 8.380 nan 0.000 0.455 15 L N 0.776 121.970 121.223 -0.048 0.000 2.525 15 L HA -0.010 4.329 4.340 -0.003 0.000 0.278 15 L C 1.660 178.502 176.870 -0.045 0.000 1.218 15 L CA 0.578 55.391 54.840 -0.045 0.000 0.878 15 L CB -0.079 41.952 42.059 -0.046 0.000 1.127 15 L HN 0.915 nan 8.230 nan 0.000 0.492 16 G N 1.652 110.422 108.800 -0.050 0.000 2.241 16 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.244 16 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.244 16 G C 0.128 174.992 174.900 -0.060 0.000 0.998 16 G CA -0.049 45.020 45.100 -0.052 0.000 0.621 16 G HN 0.607 nan 8.290 nan 0.000 0.519 17 D N 0.218 120.582 120.400 -0.061 0.000 2.411 17 D HA 0.515 5.153 4.640 -0.003 0.000 0.251 17 D C 0.548 176.795 176.300 -0.088 0.000 1.201 17 D CA -0.072 53.889 54.000 -0.064 0.000 0.996 17 D CB 0.552 41.321 40.800 -0.052 0.000 1.101 17 D HN 0.400 nan 8.370 nan 0.000 0.504 18 Q N -0.182 119.564 119.800 -0.090 0.000 2.256 18 Q HA 0.607 4.945 4.340 -0.003 0.000 0.257 18 Q C -1.554 174.373 176.000 -0.121 0.000 0.936 18 Q CA -0.825 54.907 55.803 -0.118 0.000 0.903 18 Q CB 1.375 30.049 28.738 -0.107 0.000 1.263 18 Q HN 0.471 nan 8.270 nan 0.000 0.440 19 A N 2.522 125.243 122.820 -0.164 0.000 2.350 19 A HA 0.644 4.962 4.320 -0.003 0.000 0.324 19 A C -1.058 176.409 177.584 -0.195 0.000 1.118 19 A CA -0.541 51.397 52.037 -0.165 0.000 0.783 19 A CB 1.982 20.867 19.000 -0.190 0.000 1.236 19 A HN 0.585 nan 8.150 nan 0.000 0.457 20 S N 1.687 117.294 115.700 -0.155 0.000 2.532 20 S HA 0.737 5.205 4.470 -0.003 0.000 0.299 20 S C -0.994 173.527 174.600 -0.131 0.000 1.105 20 S CA -0.474 57.636 58.200 -0.150 0.000 1.018 20 S CB 0.261 63.406 63.200 -0.092 0.000 1.021 20 S HN 0.532 nan 8.310 nan 0.000 0.483 21 I N 3.770 124.239 120.570 -0.169 0.000 2.466 21 I HA 0.386 4.554 4.170 -0.003 0.000 0.289 21 I C -0.045 176.114 176.117 0.071 0.000 1.026 21 I CA -0.591 60.663 61.300 -0.077 0.000 1.078 21 I CB 2.232 40.128 38.000 -0.174 0.000 1.249 21 I HN 0.670 nan 8.210 nan 0.000 0.429 22 S N 5.559 121.370 115.700 0.184 0.000 2.549 22 S HA 0.633 5.101 4.470 -0.003 0.000 0.297 22 S C -0.858 173.972 174.600 0.384 0.000 1.115 22 S CA -0.495 57.863 58.200 0.263 0.000 1.059 22 S CB 1.862 65.149 63.200 0.145 0.000 1.046 22 S HN 0.776 nan 8.310 nan 0.000 0.506 23 c N 2.761 121.612 118.600 0.418 0.000 2.481 23 c HA 0.909 5.478 4.570 -0.003 0.000 0.324 23 c C 0.034 174.290 174.090 0.278 0.000 1.170 23 c CA -0.051 56.462 56.329 0.307 0.000 1.361 23 c CB 0.193 42.810 42.510 0.179 0.000 1.977 23 c HN 1.275 nan 8.230 nan 0.000 0.459 24 R N 3.626 124.239 120.500 0.187 0.000 2.393 24 R HA 0.819 5.157 4.340 -0.003 0.000 0.315 24 R C 0.069 176.452 176.300 0.138 0.000 0.952 24 R CA 0.235 56.428 56.100 0.155 0.000 0.842 24 R CB 0.955 31.314 30.300 0.098 0.000 1.163 24 R HN 1.343 nan 8.270 nan 0.000 0.450 25 S N 0.335 116.136 115.700 0.169 0.000 2.616 25 S HA 0.285 4.753 4.470 -0.003 0.000 0.277 25 S C 1.251 175.889 174.600 0.062 0.000 1.234 25 S CA 0.048 58.312 58.200 0.107 0.000 1.028 25 S CB 1.785 65.063 63.200 0.129 0.000 0.988 25 S HN 1.201 nan 8.310 nan 0.000 0.522 26 S N 0.433 116.148 115.700 0.026 0.000 2.481 26 S HA 0.030 4.498 4.470 -0.003 0.000 0.231 26 S C 0.544 175.142 174.600 -0.003 0.000 0.996 26 S CA 0.174 58.380 58.200 0.009 0.000 0.942 26 S CB -0.812 62.385 63.200 -0.005 0.000 0.768 26 S HN 0.954 nan 8.310 nan 0.000 0.520 27 Q N -0.043 119.753 119.800 -0.007 0.000 2.590 27 Q HA 0.467 4.805 4.340 -0.003 0.000 0.295 27 Q C -0.944 175.077 176.000 0.036 0.000 0.973 27 Q CA -1.066 54.730 55.803 -0.011 0.000 0.768 27 Q CB 0.564 29.255 28.738 -0.077 0.000 1.479 27 Q HN 0.166 nan 8.270 nan 0.000 0.419 28 T N -1.067 113.523 114.554 0.061 0.000 2.903 28 T HA 0.381 4.729 4.350 -0.003 0.000 0.314 28 T C 0.876 175.684 174.700 0.180 0.000 1.078 28 T CA -0.251 61.924 62.100 0.124 0.000 1.114 28 T CB 0.000 68.933 68.868 0.108 0.000 0.987 28 T HN 0.680 nan 8.240 nan 0.000 0.548 29 I N -0.986 119.716 120.570 0.219 0.000 3.426 29 I HA 0.391 4.559 4.170 -0.003 0.000 0.329 29 I C -0.501 175.732 176.117 0.193 0.000 1.553 29 I CA -1.025 60.425 61.300 0.250 0.000 1.019 29 I CB 0.368 38.444 38.000 0.127 0.000 1.376 29 I HN 0.278 nan 8.210 nan 0.000 0.525 30 V N 2.144 122.165 119.914 0.177 0.000 2.521 30 V HA 0.049 4.167 4.120 -0.003 0.000 0.286 30 V C 0.067 176.250 176.094 0.148 0.000 1.034 30 V CA 0.145 62.522 62.300 0.128 0.000 1.045 30 V CB 0.286 32.164 31.823 0.091 0.000 0.974 30 V HN 0.352 nan 8.190 nan 0.000 0.480 31 Y N 3.949 124.262 120.300 0.021 0.000 2.298 31 Y HA 0.161 4.709 4.550 -0.002 0.000 0.329 31 Y C 1.888 177.802 175.900 0.024 0.000 1.293 31 Y CA 0.051 58.169 58.100 0.031 0.000 1.388 31 Y CB 1.286 39.867 38.460 0.202 0.000 1.309 31 Y HN 0.776 nan 8.280 nan 0.000 0.544 32 S N 0.943 116.156 115.700 -0.812 0.000 2.462 32 S HA -0.270 4.199 4.470 -0.003 0.000 0.243 32 S C 0.961 175.423 174.600 -0.230 0.000 1.003 32 S CA 1.472 59.371 58.200 -0.503 0.000 0.970 32 S CB -0.733 62.126 63.200 -0.568 0.000 0.762 32 S HN 0.794 nan 8.310 nan 0.000 0.510 33 N N 0.873 119.536 118.700 -0.061 0.000 2.336 33 N HA 0.276 5.015 4.740 -0.003 0.000 0.189 33 N C 1.209 176.761 175.510 0.070 0.000 1.113 33 N CA 0.573 53.676 53.050 0.090 0.000 0.858 33 N CB -0.329 38.302 38.487 0.240 0.000 0.970 33 N HN 0.537 nan 8.380 nan 0.000 0.471 34 G N -0.567 108.260 108.800 0.045 0.000 2.225 34 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.254 34 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.254 34 G C -0.217 174.683 174.900 -0.001 0.000 0.988 34 G CA -0.004 45.110 45.100 0.022 0.000 0.625 34 G HN 0.476 nan 8.290 nan 0.000 0.527 35 N N 0.772 119.452 118.700 -0.033 0.000 2.513 35 N HA 0.523 5.261 4.740 -0.003 0.000 0.274 35 N C -0.235 175.125 175.510 -0.250 0.000 1.189 35 N CA 0.396 53.310 53.050 -0.226 0.000 0.975 35 N CB 1.020 39.182 38.487 -0.543 0.000 1.157 35 N HN 0.111 nan 8.380 nan 0.000 0.465 36 T N 2.401 116.801 114.554 -0.257 0.000 2.853 36 T HA 0.213 4.561 4.350 -0.003 0.000 0.317 36 T C -0.230 174.298 174.700 -0.288 0.000 1.059 36 T CA -0.280 61.724 62.100 -0.160 0.000 0.954 36 T CB -0.380 68.499 68.868 0.019 0.000 0.994 36 T HN 0.230 nan 8.240 nan 0.000 0.479 37 Y N 3.445 123.691 120.300 -0.090 0.000 2.603 37 Y HA 0.350 4.898 4.550 -0.003 0.000 0.341 37 Y C 0.205 175.953 175.900 -0.255 0.000 1.272 37 Y CA -0.828 57.177 58.100 -0.159 0.000 1.891 37 Y CB -0.393 37.921 38.460 -0.244 0.000 1.910 37 Y HN 0.465 nan 8.280 nan 0.000 0.432 38 L N 2.101 123.219 121.223 -0.176 0.000 2.298 38 L HA 0.493 4.831 4.340 -0.003 0.000 0.284 38 L C -0.610 176.161 176.870 -0.165 0.000 1.013 38 L CA -0.264 54.365 54.840 -0.351 0.000 0.824 38 L CB 1.019 42.621 42.059 -0.761 0.000 1.221 38 L HN 0.319 nan 8.230 nan 0.000 0.418 39 E N 3.306 123.453 120.200 -0.088 0.000 2.263 39 E HA 0.439 4.787 4.350 -0.003 0.000 0.264 39 E C -1.823 174.707 176.600 -0.117 0.000 0.923 39 E CA -0.482 55.921 56.400 0.006 0.000 0.802 39 E CB 1.613 31.411 29.700 0.164 0.000 1.228 39 E HN 0.476 nan 8.360 nan 0.000 0.417 40 W N 1.109 122.393 121.300 -0.026 0.000 2.702 40 W HA 0.428 5.086 4.660 -0.004 0.000 0.331 40 W C -1.024 175.394 176.519 -0.169 0.000 1.049 40 W CA -0.406 56.994 57.345 0.091 0.000 1.230 40 W CB 1.012 30.562 29.460 0.149 0.000 1.408 40 W HN 0.438 nan 8.180 nan 0.000 0.492 41 Y N 2.702 123.272 120.300 0.449 0.000 2.524 41 Y HA 0.647 5.194 4.550 -0.004 0.000 0.344 41 Y C -0.518 175.520 175.900 0.229 0.000 1.012 41 Y CA -1.366 56.898 58.100 0.275 0.000 1.068 41 Y CB 1.750 40.353 38.460 0.237 0.000 1.249 41 Y HN 0.171 nan 8.280 nan 0.000 0.468 42 L N 2.798 124.110 121.223 0.149 0.000 2.356 42 L HA 0.524 4.862 4.340 -0.003 0.000 0.277 42 L C -1.055 175.793 176.870 -0.036 0.000 0.996 42 L CA -0.606 54.126 54.840 -0.181 0.000 0.822 42 L CB 1.844 43.651 42.059 -0.420 0.000 1.256 42 L HN 0.723 nan 8.230 nan 0.000 0.413 43 Q N 4.491 124.280 119.800 -0.019 0.000 2.357 43 Q HA 0.411 4.749 4.340 -0.003 0.000 0.266 43 Q C -1.057 174.933 176.000 -0.018 0.000 1.021 43 Q CA -0.635 55.186 55.803 0.031 0.000 0.784 43 Q CB 1.122 29.943 28.738 0.138 0.000 1.243 43 Q HN 0.657 nan 8.270 nan 0.000 0.465 44 K N 3.810 124.197 120.400 -0.022 0.000 2.126 44 K HA 0.349 4.667 4.320 -0.003 0.000 0.257 44 K C -2.394 174.214 176.600 0.013 0.000 1.007 44 K CA -1.804 54.478 56.287 -0.009 0.000 0.928 44 K CB 0.407 32.904 32.500 -0.005 0.000 1.013 44 K HN 0.453 nan 8.250 nan 0.000 0.473 45 P HA -0.070 nan 4.420 nan 0.000 0.261 45 P C 0.381 177.696 177.300 0.026 0.000 1.183 45 P CA 0.849 63.969 63.100 0.034 0.000 0.761 45 P CB 0.258 31.986 31.700 0.046 0.000 0.785 46 G N 1.737 110.550 108.800 0.023 0.000 2.168 46 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 46 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 46 G C -0.024 174.877 174.900 0.003 0.000 0.997 46 G CA -0.107 45.001 45.100 0.013 0.000 0.708 46 G HN 0.592 nan 8.290 nan 0.000 0.520 47 Q N -0.410 119.390 119.800 -0.000 0.000 2.416 47 Q HA 0.623 4.961 4.340 -0.003 0.000 0.279 47 Q C -0.001 175.987 176.000 -0.020 0.000 1.101 47 Q CA -0.662 55.137 55.803 -0.007 0.000 0.830 47 Q CB 1.722 30.459 28.738 -0.002 0.000 1.402 47 Q HN 0.225 nan 8.270 nan 0.000 0.445 48 S N 2.140 117.824 115.700 -0.027 0.000 2.573 48 S HA 0.181 4.649 4.470 -0.003 0.000 0.277 48 S C -2.240 172.341 174.600 -0.032 0.000 1.346 48 S CA -0.804 57.368 58.200 -0.046 0.000 1.034 48 S CB -0.040 63.134 63.200 -0.043 0.000 0.879 48 S HN 0.339 nan 8.310 nan 0.000 0.528 49 P HA 0.188 nan 4.420 nan 0.000 0.269 49 P C -0.603 176.747 177.300 0.083 0.000 1.215 49 P CA -0.123 62.985 63.100 0.013 0.000 0.780 49 P CB 0.440 32.087 31.700 -0.088 0.000 0.898 50 K N 1.554 122.042 120.400 0.147 0.000 2.371 50 K HA 0.407 4.725 4.320 -0.003 0.000 0.251 50 K C -0.800 175.848 176.600 0.080 0.000 0.934 50 K CA -1.108 55.239 56.287 0.100 0.000 0.798 50 K CB 2.126 34.647 32.500 0.035 0.000 1.204 50 K HN 0.289 nan 8.250 nan 0.000 0.427 51 L N 3.389 124.550 121.223 -0.104 0.000 2.380 51 L HA 0.165 4.503 4.340 -0.003 0.000 0.273 51 L C 0.389 177.122 176.870 -0.228 0.000 1.138 51 L CA 0.496 55.047 54.840 -0.482 0.000 0.832 51 L CB 0.240 41.837 42.059 -0.770 0.000 1.124 51 L HN 0.736 nan 8.230 nan 0.000 0.454 52 L N 4.688 125.798 121.223 -0.188 0.000 2.519 52 L HA 0.348 4.686 4.340 -0.003 0.000 0.194 52 L C -0.090 176.848 176.870 0.113 0.000 1.072 52 L CA -0.027 54.800 54.840 -0.021 0.000 0.845 52 L CB 0.189 42.235 42.059 -0.021 0.000 1.138 52 L HN 0.427 nan 8.230 nan 0.000 0.487 53 I N -0.336 120.312 120.570 0.130 0.000 2.686 53 I HA 0.310 4.478 4.170 -0.003 0.000 0.295 53 I C -1.244 174.996 176.117 0.206 0.000 1.114 53 I CA -0.612 60.806 61.300 0.195 0.000 1.038 53 I CB 2.028 40.201 38.000 0.288 0.000 1.238 53 I HN 0.039 nan 8.210 nan 0.000 0.420 54 Y N 2.197 122.547 120.300 0.082 0.000 2.581 54 Y HA 0.550 5.099 4.550 -0.003 0.000 0.345 54 Y C 0.170 176.102 175.900 0.052 0.000 1.036 54 Y CA -1.563 56.562 58.100 0.041 0.000 1.042 54 Y CB 1.153 39.630 38.460 0.028 0.000 1.289 54 Y HN 0.551 nan 8.280 nan 0.000 0.471 55 K N 2.230 122.721 120.400 0.150 0.000 3.177 55 K HA -0.243 4.075 4.320 -0.003 0.000 0.266 55 K C 0.194 176.773 176.600 -0.034 0.000 0.937 55 K CA 0.992 57.274 56.287 -0.008 0.000 0.702 55 K CB -1.373 31.119 32.500 -0.013 0.000 1.365 55 K HN 0.879 nan 8.250 nan 0.000 0.466 56 V N -3.642 116.281 119.914 0.015 0.000 0.473 56 V HA -0.443 3.676 4.120 -0.003 0.000 0.092 56 V C 1.056 177.248 176.094 0.164 0.000 2.433 56 V CA 2.485 64.861 62.300 0.127 0.000 3.661 56 V CB -1.373 30.567 31.823 0.195 0.000 0.941 56 V HN 0.811 nan 8.190 nan 0.000 0.987 57 S N -1.031 114.692 115.700 0.038 0.000 2.893 57 S HA 0.339 4.807 4.470 -0.003 0.000 0.258 57 S C -0.135 174.412 174.600 -0.088 0.000 1.034 57 S CA 0.287 58.498 58.200 0.017 0.000 1.167 57 S CB 0.037 63.251 63.200 0.023 0.000 1.137 57 S HN 0.769 nan 8.310 nan 0.000 0.650 58 N N 2.009 120.553 118.700 -0.261 0.000 2.434 58 N HA 0.368 5.106 4.740 -0.003 0.000 0.272 58 N C -0.585 174.719 175.510 -0.343 0.000 1.040 58 N CA -0.517 52.250 53.050 -0.472 0.000 0.956 58 N CB 0.767 38.612 38.487 -1.069 0.000 1.108 58 N HN 0.175 nan 8.380 nan 0.000 0.481 59 R N 1.742 122.182 120.500 -0.101 0.000 2.340 59 R HA 0.178 4.516 4.340 -0.003 0.000 0.300 59 R C -0.361 176.089 176.300 0.250 0.000 1.069 59 R CA -0.457 55.690 56.100 0.078 0.000 0.984 59 R CB 0.468 30.815 30.300 0.078 0.000 1.003 59 R HN 0.449 nan 8.270 nan 0.000 0.459 60 F N 1.511 121.578 119.950 0.194 0.000 2.444 60 F HA 0.019 4.544 4.527 -0.004 0.000 0.331 60 F C 0.781 176.651 175.800 0.116 0.000 1.167 60 F CA -0.019 58.124 58.000 0.239 0.000 1.262 60 F CB 0.969 40.039 39.000 0.117 0.000 1.196 60 F HN 0.347 nan 8.300 nan 0.000 0.583 61 S N 2.488 117.697 115.700 -0.818 0.000 2.563 61 S HA 0.360 4.828 4.470 -0.003 0.000 0.294 61 S C 0.975 175.342 174.600 -0.387 0.000 1.279 61 S CA 0.854 58.717 58.200 -0.562 0.000 1.069 61 S CB -0.503 62.318 63.200 -0.631 0.000 0.828 61 S HN 1.585 nan 8.310 nan 0.000 0.497 62 G N 3.017 111.717 108.800 -0.167 0.000 2.217 62 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.246 62 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.246 62 G C 0.164 175.053 174.900 -0.019 0.000 0.990 62 G CA 0.039 45.092 45.100 -0.079 0.000 0.627 62 G HN 0.997 nan 8.290 nan 0.000 0.522 63 V N 3.485 123.398 119.914 -0.002 0.000 2.521 63 V HA 0.373 4.491 4.120 -0.003 0.000 0.286 63 V C -1.048 175.102 176.094 0.094 0.000 1.034 63 V CA -0.837 61.474 62.300 0.018 0.000 1.045 63 V CB 0.988 32.822 31.823 0.019 0.000 0.974 63 V HN 0.236 nan 8.190 nan 0.000 0.480 64 P HA 0.206 nan 4.420 nan 0.000 0.269 64 P C 0.819 178.267 177.300 0.247 0.000 1.215 64 P CA 0.462 63.692 63.100 0.216 0.000 0.780 64 P CB 0.423 32.286 31.700 0.271 0.000 0.898 65 D N 2.172 122.650 120.400 0.130 0.000 2.265 65 D HA -0.208 4.430 4.640 -0.003 0.000 0.208 65 D C 1.566 177.898 176.300 0.053 0.000 0.977 65 D CA 1.377 55.425 54.000 0.080 0.000 0.871 65 D CB -0.614 40.209 40.800 0.037 0.000 0.925 65 D HN 0.592 nan 8.370 nan 0.000 0.485 66 R N -1.120 119.396 120.500 0.027 0.000 2.276 66 R HA 0.151 4.489 4.340 -0.003 0.000 0.203 66 R C -0.200 175.922 176.300 -0.296 0.000 1.017 66 R CA -0.034 55.984 56.100 -0.135 0.000 1.010 66 R CB -0.407 29.771 30.300 -0.203 0.000 0.900 66 R HN 0.355 nan 8.270 nan 0.000 0.469 67 F N 2.697 122.632 119.950 -0.025 0.000 2.421 67 F HA 0.211 4.737 4.527 -0.003 0.000 0.358 67 F C 0.406 176.172 175.800 -0.057 0.000 1.115 67 F CA -0.282 57.691 58.000 -0.045 0.000 1.160 67 F CB 1.282 40.284 39.000 0.004 0.000 1.123 67 F HN 0.053 nan 8.300 nan 0.000 0.508 68 S N 1.671 117.383 115.700 0.020 0.000 2.549 68 S HA 0.924 5.392 4.470 -0.003 0.000 0.280 68 S C -0.542 174.023 174.600 -0.058 0.000 1.109 68 S CA -0.913 57.286 58.200 -0.001 0.000 0.905 68 S CB 1.840 65.030 63.200 -0.017 0.000 1.081 68 S HN 0.814 nan 8.310 nan 0.000 0.477 69 G N 0.431 109.229 108.800 -0.003 0.000 2.482 69 G HA2 0.748 4.706 3.960 -0.003 0.000 0.317 69 G HA3 0.748 4.706 3.960 -0.003 0.000 0.317 69 G C -0.670 174.295 174.900 0.108 0.000 1.241 69 G CA -0.498 44.629 45.100 0.044 0.000 0.967 69 G HN 1.541 nan 8.290 nan 0.000 0.482 70 S N -0.512 115.292 115.700 0.173 0.000 2.656 70 S HA 0.965 5.433 4.470 -0.003 0.000 0.273 70 S C -0.099 174.638 174.600 0.228 0.000 1.168 70 S CA 0.065 58.358 58.200 0.154 0.000 0.817 70 S CB 1.660 64.897 63.200 0.062 0.000 1.146 70 S HN 2.615 nan 8.310 nan 0.000 0.475 71 G N -0.084 108.778 108.800 0.103 0.000 2.355 71 G HA2 0.486 4.444 3.960 -0.003 0.000 0.619 71 G HA3 0.486 4.444 3.960 -0.003 0.000 0.619 71 G C -0.676 174.098 174.900 -0.209 0.000 1.337 71 G CA 0.097 45.128 45.100 -0.116 0.000 0.993 71 G HN 2.324 nan 8.290 nan 0.000 0.599 72 S N -1.484 113.894 115.700 -0.536 0.000 2.611 72 S HA 0.991 5.459 4.470 -0.003 0.000 0.268 72 S C 0.936 175.247 174.600 -0.482 0.000 1.156 72 S CA 0.673 58.666 58.200 -0.346 0.000 0.817 72 S CB 1.264 64.399 63.200 -0.110 0.000 1.122 72 S HN 3.073 nan 8.310 nan 0.000 0.466 73 G N 1.354 110.056 108.800 -0.163 0.000 2.559 73 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.282 73 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.282 73 G C 0.727 175.605 174.900 -0.037 0.000 1.177 73 G CA 1.305 46.361 45.100 -0.073 0.000 0.960 73 G HN 2.292 nan 8.290 nan 0.000 0.540 74 T N -1.957 112.544 114.554 -0.089 0.000 3.129 74 T HA 0.525 4.873 4.350 -0.003 0.000 0.267 74 T C 0.012 174.669 174.700 -0.072 0.000 1.018 74 T CA 1.064 63.178 62.100 0.025 0.000 0.903 74 T CB 0.559 69.449 68.868 0.037 0.000 1.067 74 T HN 0.502 nan 8.240 nan 0.000 0.549 75 D N 0.438 120.575 120.400 -0.439 0.000 2.505 75 D HA 0.578 5.217 4.640 -0.003 0.000 0.250 75 D C -1.402 174.537 176.300 -0.602 0.000 1.164 75 D CA -0.454 53.342 54.000 -0.340 0.000 0.870 75 D CB 0.987 41.669 40.800 -0.196 0.000 1.160 75 D HN 0.188 nan 8.370 nan 0.000 0.549 76 F N 0.900 120.935 119.950 0.142 0.000 2.577 76 F HA 0.616 5.141 4.527 -0.003 0.000 0.318 76 F C 0.191 176.204 175.800 0.356 0.000 1.065 76 F CA -0.710 57.430 58.000 0.234 0.000 0.929 76 F CB 2.580 41.727 39.000 0.244 0.000 1.237 76 F HN -0.019 nan 8.300 nan 0.000 0.468 77 T N 3.049 117.899 114.554 0.494 0.000 2.921 77 T HA 0.482 4.830 4.350 -0.003 0.000 0.297 77 T C -1.580 173.102 174.700 -0.031 0.000 1.013 77 T CA -0.446 61.793 62.100 0.231 0.000 0.990 77 T CB 1.676 70.593 68.868 0.081 0.000 1.023 77 T HN 0.405 nan 8.240 nan 0.000 0.447 78 L N 3.753 124.646 121.223 -0.550 0.000 2.295 78 L HA 0.590 4.929 4.340 -0.003 0.000 0.285 78 L C -0.564 176.027 176.870 -0.465 0.000 1.035 78 L CA -0.141 54.194 54.840 -0.842 0.000 0.806 78 L CB 0.544 41.603 42.059 -1.667 0.000 1.214 78 L HN 0.403 nan 8.230 nan 0.000 0.426 79 K N 6.605 126.814 120.400 -0.319 0.000 2.270 79 K HA 0.542 4.860 4.320 -0.003 0.000 0.255 79 K C -1.239 175.179 176.600 -0.303 0.000 0.936 79 K CA -0.523 55.607 56.287 -0.262 0.000 0.809 79 K CB 2.256 34.651 32.500 -0.176 0.000 1.131 79 K HN 0.551 nan 8.250 nan 0.000 0.427 80 I N 1.815 122.168 120.570 -0.362 0.000 2.420 80 I HA 0.136 4.304 4.170 -0.003 0.000 0.282 80 I C 0.004 175.900 176.117 -0.368 0.000 1.019 80 I CA -0.444 60.544 61.300 -0.520 0.000 1.130 80 I CB 1.757 39.398 38.000 -0.597 0.000 1.262 80 I HN 0.366 nan 8.210 nan 0.000 0.454 81 S N 4.734 120.240 115.700 -0.322 0.000 2.601 81 S HA 0.386 4.855 4.470 -0.003 0.000 0.271 81 S C 0.444 174.917 174.600 -0.212 0.000 1.305 81 S CA -0.516 57.554 58.200 -0.217 0.000 1.022 81 S CB 0.626 63.729 63.200 -0.162 0.000 0.940 81 S HN 0.636 nan 8.310 nan 0.000 0.525 82 R N 0.016 120.429 120.500 -0.145 0.000 3.188 82 R HA -0.133 4.205 4.340 -0.003 0.000 0.247 82 R C -0.610 175.616 176.300 -0.123 0.000 0.918 82 R CA -0.157 55.875 56.100 -0.113 0.000 0.629 82 R CB -2.115 28.130 30.300 -0.091 0.000 1.087 82 R HN 0.361 nan 8.270 nan 0.000 0.462 83 V N 1.214 121.052 119.914 -0.127 0.000 2.720 83 V HA -0.121 3.997 4.120 -0.003 0.000 0.307 83 V C 1.204 177.267 176.094 -0.052 0.000 1.071 83 V CA 1.062 63.298 62.300 -0.106 0.000 1.199 83 V CB 0.716 32.489 31.823 -0.084 0.000 0.900 83 V HN 0.335 nan 8.190 nan 0.000 0.494 84 E N 2.247 122.438 120.200 -0.016 0.000 2.299 84 E HA 0.618 4.967 4.350 -0.003 0.000 0.260 84 E C 0.922 177.538 176.600 0.026 0.000 0.944 84 E CA -0.303 56.101 56.400 0.008 0.000 0.815 84 E CB 1.670 31.388 29.700 0.030 0.000 1.252 84 E HN 0.627 nan 8.360 nan 0.000 0.418 85 A N 0.884 123.712 122.820 0.014 0.000 1.978 85 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 85 A C 1.535 179.138 177.584 0.032 0.000 1.170 85 A CA 2.040 54.082 52.037 0.008 0.000 0.636 85 A CB -0.313 18.680 19.000 -0.012 0.000 0.810 85 A HN 0.605 nan 8.150 nan 0.000 0.448 86 D N -0.718 119.714 120.400 0.053 0.000 2.328 86 D HA 0.029 4.668 4.640 -0.003 0.000 0.226 86 D C 0.360 176.731 176.300 0.118 0.000 1.066 86 D CA 0.182 54.223 54.000 0.068 0.000 0.861 86 D CB -0.107 40.728 40.800 0.059 0.000 0.912 86 D HN 0.263 nan 8.370 nan 0.000 0.521 87 D N -0.101 120.394 120.400 0.159 0.000 2.349 87 D HA 0.045 4.683 4.640 -0.003 0.000 0.224 87 D C 0.708 177.176 176.300 0.280 0.000 1.029 87 D CA 0.039 54.208 54.000 0.283 0.000 0.879 87 D CB -0.072 40.901 40.800 0.287 0.000 0.906 87 D HN 0.367 nan 8.370 nan 0.000 0.528 88 L N -1.081 120.241 121.223 0.164 0.000 2.452 88 L HA 0.596 4.935 4.340 -0.003 0.000 0.267 88 L C 0.716 177.647 176.870 0.101 0.000 1.188 88 L CA 0.190 55.121 54.840 0.152 0.000 0.821 88 L CB 0.825 42.936 42.059 0.087 0.000 1.102 88 L HN 0.034 nan 8.230 nan 0.000 0.470 89 G N 0.931 109.791 108.800 0.100 0.000 2.320 89 G HA2 0.266 4.225 3.960 -0.003 0.000 0.274 89 G HA3 0.266 4.225 3.960 -0.003 0.000 0.274 89 G C -1.587 173.315 174.900 0.003 0.000 1.324 89 G CA -0.462 44.645 45.100 0.012 0.000 0.957 89 G HN 0.751 nan 8.290 nan 0.000 0.481 90 V N 0.948 120.818 119.914 -0.074 0.000 2.370 90 V HA 0.536 4.654 4.120 -0.003 0.000 0.279 90 V C -0.753 175.202 176.094 -0.231 0.000 1.029 90 V CA -0.577 61.654 62.300 -0.115 0.000 0.870 90 V CB 0.752 32.480 31.823 -0.160 0.000 0.984 90 V HN 0.539 nan 8.190 nan 0.000 0.451 91 Y N 4.362 124.628 120.300 -0.056 0.000 2.313 91 Y HA 0.561 5.110 4.550 -0.002 0.000 0.332 91 Y C -0.300 175.627 175.900 0.044 0.000 1.071 91 Y CA -0.330 57.844 58.100 0.124 0.000 1.169 91 Y CB 0.938 39.522 38.460 0.207 0.000 1.192 91 Y HN 0.531 nan 8.280 nan 0.000 0.487 92 Y N 1.842 122.451 120.300 0.515 0.000 2.376 92 Y HA 0.454 5.002 4.550 -0.003 0.000 0.340 92 Y C 0.290 176.448 175.900 0.429 0.000 0.965 92 Y CA -1.484 56.882 58.100 0.444 0.000 1.078 92 Y CB 1.084 39.775 38.460 0.385 0.000 1.193 92 Y HN 0.762 nan 8.280 nan 0.000 0.452 93 c N 1.499 120.206 118.600 0.178 0.000 2.470 93 c HA 0.790 5.358 4.570 -0.003 0.000 0.350 93 c C -0.499 173.623 174.090 0.054 0.000 1.341 93 c CA -0.995 55.083 56.329 -0.419 0.000 2.440 93 c CB 0.354 42.227 42.510 -1.063 0.000 2.295 93 c HN 0.806 nan 8.230 nan 0.000 0.645 94 F N 1.378 121.143 119.950 -0.309 0.000 2.635 94 F HA 0.544 5.070 4.527 -0.002 0.000 0.314 94 F C -1.305 174.272 175.800 -0.372 0.000 1.119 94 F CA -0.486 57.296 58.000 -0.364 0.000 1.000 94 F CB 1.399 40.153 39.000 -0.411 0.000 1.278 94 F HN 0.866 nan 8.300 nan 0.000 0.446 95 Q N 3.496 122.538 119.800 -1.262 0.000 2.333 95 Q HA 0.684 5.022 4.340 -0.003 0.000 0.267 95 Q C -0.517 174.621 176.000 -1.437 0.000 1.012 95 Q CA -0.604 54.614 55.803 -0.975 0.000 0.824 95 Q CB 1.880 30.335 28.738 -0.473 0.000 1.290 95 Q HN 0.923 nan 8.270 nan 0.000 0.449 96 G N 1.376 109.563 108.800 -1.022 0.000 4.044 96 G HA2 0.222 4.180 3.960 -0.003 0.000 0.297 96 G HA3 0.222 4.180 3.960 -0.003 0.000 0.297 96 G C 0.063 174.554 174.900 -0.682 0.000 1.101 96 G CA -0.248 44.122 45.100 -1.217 0.000 0.884 96 G HN 0.583 nan 8.290 nan 0.000 0.538 97 S N -0.304 115.263 115.700 -0.221 0.000 2.427 97 S HA 0.161 4.629 4.470 -0.003 0.000 0.224 97 S C 0.529 175.167 174.600 0.063 0.000 1.047 97 S CA 0.288 58.488 58.200 -0.000 0.000 0.953 97 S CB 0.118 63.403 63.200 0.141 0.000 0.824 97 S HN 0.469 nan 8.310 nan 0.000 0.502 98 H N 0.626 119.813 119.070 0.194 0.000 2.529 98 H HA 0.418 4.972 4.556 -0.003 0.000 0.348 98 H C -0.938 174.480 175.328 0.151 0.000 1.079 98 H CA -0.484 55.671 56.048 0.178 0.000 1.198 98 H CB 1.579 31.396 29.762 0.092 0.000 1.521 98 H HN -0.027 nan 8.280 nan 0.000 0.514 99 V N 6.096 126.083 119.914 0.121 0.000 2.555 99 V HA 0.085 4.203 4.120 -0.003 0.000 0.286 99 V C -1.496 174.574 176.094 -0.041 0.000 1.044 99 V CA -1.083 61.125 62.300 -0.153 0.000 1.026 99 V CB 0.787 32.461 31.823 -0.249 0.000 0.981 99 V HN 0.650 nan 8.190 nan 0.000 0.480 100 P HA 0.322 nan 4.420 nan 0.000 0.279 100 P C -0.750 176.537 177.300 -0.020 0.000 1.239 100 P CA -0.509 62.504 63.100 -0.145 0.000 0.789 100 P CB 0.534 32.191 31.700 -0.072 0.000 0.933 101 F N 1.246 121.164 119.950 -0.054 0.000 2.563 101 F HA 0.236 4.761 4.527 -0.003 0.000 0.363 101 F C 1.549 177.272 175.800 -0.129 0.000 1.123 101 F CA 0.030 57.925 58.000 -0.175 0.000 1.307 101 F CB -0.455 38.516 39.000 -0.048 0.000 1.115 101 F HN 0.278 nan 8.300 nan 0.000 0.592 102 T N 0.114 114.593 114.554 -0.125 0.000 2.900 102 T HA 0.747 5.096 4.350 -0.003 0.000 0.295 102 T C -0.890 173.716 174.700 -0.156 0.000 1.044 102 T CA -0.844 61.240 62.100 -0.027 0.000 0.995 102 T CB 1.479 70.347 68.868 -0.001 0.000 1.072 102 T HN 0.161 nan 8.240 nan 0.000 0.473 103 F N 0.463 120.486 119.950 0.121 0.000 2.497 103 F HA 0.700 5.225 4.527 -0.003 0.000 0.331 103 F C 1.395 177.270 175.800 0.125 0.000 1.060 103 F CA -0.466 57.628 58.000 0.157 0.000 0.989 103 F CB 1.225 40.277 39.000 0.087 0.000 1.245 103 F HN 0.992 nan 8.300 nan 0.000 0.486 104 G N -0.248 108.789 108.800 0.395 0.000 2.667 104 G HA2 0.285 4.243 3.960 -0.003 0.000 0.250 104 G HA3 0.285 4.243 3.960 -0.003 0.000 0.250 104 G C 0.655 175.779 174.900 0.374 0.000 1.212 104 G CA -0.015 45.260 45.100 0.292 0.000 0.874 104 G HN 0.749 nan 8.290 nan 0.000 0.561 105 S N -1.020 114.829 115.700 0.248 0.000 2.561 105 S HA 0.384 4.852 4.470 -0.003 0.000 0.225 105 S C 1.200 175.906 174.600 0.177 0.000 0.977 105 S CA 0.602 58.930 58.200 0.213 0.000 0.926 105 S CB -0.490 62.794 63.200 0.139 0.000 0.769 105 S HN 2.382 nan 8.310 nan 0.000 0.533 106 G N -0.315 108.549 108.800 0.106 0.000 2.907 106 G HA2 0.052 4.010 3.960 -0.003 0.000 0.686 106 G HA3 0.052 4.010 3.960 -0.003 0.000 0.686 106 G C -0.677 174.171 174.900 -0.087 0.000 1.115 106 G CA -0.557 44.384 45.100 -0.266 0.000 0.760 106 G HN 0.415 nan 8.290 nan 0.000 0.620 107 T N 2.209 116.728 114.554 -0.058 0.000 2.847 107 T HA 0.480 4.828 4.350 -0.003 0.000 0.291 107 T C 0.247 175.002 174.700 0.091 0.000 0.998 107 T CA -0.616 61.521 62.100 0.061 0.000 0.967 107 T CB 1.527 70.476 68.868 0.134 0.000 0.954 107 T HN 0.710 nan 8.240 nan 0.000 0.441 108 K N 4.399 124.841 120.400 0.070 0.000 2.273 108 K HA 0.375 4.694 4.320 -0.003 0.000 0.287 108 K C -0.233 176.449 176.600 0.136 0.000 1.089 108 K CA -0.549 55.796 56.287 0.098 0.000 0.909 108 K CB 0.289 32.829 32.500 0.066 0.000 1.123 108 K HN 0.536 nan 8.250 nan 0.000 0.473 109 L N 4.257 125.611 121.223 0.218 0.000 2.360 109 L HA 0.176 4.514 4.340 -0.003 0.000 0.276 109 L C -0.703 176.256 176.870 0.148 0.000 1.121 109 L CA 0.327 55.274 54.840 0.179 0.000 0.845 109 L CB 0.533 42.753 42.059 0.267 0.000 1.143 109 L HN 0.707 nan 8.230 nan 0.000 0.452 110 E N 5.131 125.399 120.200 0.115 0.000 2.266 110 E HA 0.434 4.783 4.350 -0.003 0.000 0.268 110 E C -1.124 175.538 176.600 0.103 0.000 0.879 110 E CA -0.909 55.567 56.400 0.127 0.000 0.762 110 E CB 2.344 32.136 29.700 0.153 0.000 1.199 110 E HN 0.421 nan 8.360 nan 0.000 0.422 111 I N 2.402 123.025 120.570 0.090 0.000 2.365 111 I HA 0.213 4.382 4.170 -0.003 0.000 0.291 111 I C 0.240 176.380 176.117 0.039 0.000 1.004 111 I CA -0.386 60.935 61.300 0.034 0.000 1.311 111 I CB 0.655 38.642 38.000 -0.023 0.000 1.401 111 I HN 0.342 nan 8.210 nan 0.000 0.491 112 K N 7.101 127.501 120.400 -0.000 0.000 2.172 112 K HA 0.593 4.912 4.320 -0.003 0.000 0.276 112 K C -0.172 176.292 176.600 -0.228 0.000 1.013 112 K CA -0.557 55.704 56.287 -0.045 0.000 0.913 112 K CB 1.714 34.237 32.500 0.038 0.000 1.055 112 K HN 0.669 nan 8.250 nan 0.000 0.461 113 R N 0.028 120.222 120.500 -0.510 0.000 2.766 113 R HA 0.616 4.954 4.340 -0.003 0.000 0.270 113 R C -1.192 174.894 176.300 -0.357 0.000 1.035 113 R CA -1.109 54.736 56.100 -0.425 0.000 0.911 113 R CB 0.658 30.676 30.300 -0.470 0.000 1.243 113 R HN 0.491 nan 8.270 nan 0.000 0.460 114 A N 0.915 123.634 122.820 -0.168 0.000 2.425 114 A HA 0.210 4.529 4.320 -0.003 0.000 0.242 114 A C -0.550 177.074 177.584 0.066 0.000 1.077 114 A CA -0.146 51.874 52.037 -0.029 0.000 0.781 114 A CB -0.150 18.846 19.000 -0.006 0.000 1.020 114 A HN 0.660 nan 8.150 nan 0.000 0.494 115 D N 0.119 120.635 120.400 0.194 0.000 2.419 115 D HA 0.447 5.085 4.640 -0.003 0.000 0.236 115 D C 0.115 176.570 176.300 0.259 0.000 1.165 115 D CA 1.539 55.732 54.000 0.322 0.000 0.882 115 D CB 0.801 41.746 40.800 0.242 0.000 1.201 115 D HN 0.785 nan 8.370 nan 0.000 0.443 116 A N 0.631 123.657 122.820 0.344 0.000 2.427 116 A HA 0.687 5.006 4.320 -0.003 0.000 0.298 116 A C -0.706 177.026 177.584 0.246 0.000 1.036 116 A CA -0.669 51.512 52.037 0.241 0.000 0.701 116 A CB 1.494 20.613 19.000 0.198 0.000 1.250 116 A HN 0.540 nan 8.150 nan 0.000 0.412 117 A N 3.506 126.418 122.820 0.154 0.000 2.316 117 A HA 0.811 5.130 4.320 -0.003 0.000 0.284 117 A C -2.372 175.224 177.584 0.020 0.000 1.115 117 A CA -1.581 50.508 52.037 0.085 0.000 0.812 117 A CB -0.136 18.906 19.000 0.070 0.000 1.064 117 A HN 0.597 nan 8.150 nan 0.000 0.489 118 P HA 0.171 nan 4.420 nan 0.000 0.271 118 P C -0.427 176.834 177.300 -0.065 0.000 1.216 118 P CA 0.160 63.219 63.100 -0.068 0.000 0.776 118 P CB 0.542 32.067 31.700 -0.291 0.000 0.881 119 T N 2.222 116.745 114.554 -0.052 0.000 2.743 119 T HA 0.289 4.637 4.350 -0.003 0.000 0.293 119 T C 0.153 174.791 174.700 -0.103 0.000 0.945 119 T CA -0.293 61.773 62.100 -0.056 0.000 1.030 119 T CB 0.329 69.188 68.868 -0.014 0.000 0.912 119 T HN 0.088 nan 8.240 nan 0.000 0.483 120 V N 3.752 123.607 119.914 -0.099 0.000 2.427 120 V HA 0.511 4.630 4.120 -0.003 0.000 0.286 120 V C 0.161 176.202 176.094 -0.089 0.000 1.034 120 V CA -0.637 61.591 62.300 -0.120 0.000 0.893 120 V CB 1.651 33.387 31.823 -0.145 0.000 0.982 120 V HN 0.920 nan 8.190 nan 0.000 0.452 121 S N 4.903 120.561 115.700 -0.070 0.000 2.500 121 S HA 0.697 5.165 4.470 -0.003 0.000 0.301 121 S C -0.573 173.828 174.600 -0.331 0.000 1.092 121 S CA -0.429 57.634 58.200 -0.229 0.000 1.030 121 S CB 1.912 64.953 63.200 -0.265 0.000 1.031 121 S HN 0.686 nan 8.310 nan 0.000 0.483 122 I N 2.617 122.941 120.570 -0.410 0.000 2.441 122 I HA 0.607 4.776 4.170 -0.003 0.000 0.295 122 I C -1.871 173.994 176.117 -0.419 0.000 0.994 122 I CA -1.044 60.134 61.300 -0.202 0.000 1.144 122 I CB 0.818 38.865 38.000 0.078 0.000 1.314 122 I HN 0.534 nan 8.210 nan 0.000 0.445 123 F N 7.400 127.412 119.950 0.102 0.000 2.496 123 F HA 0.513 5.039 4.527 -0.002 0.000 0.341 123 F C -2.278 173.429 175.800 -0.156 0.000 1.134 123 F CA -2.275 55.693 58.000 -0.052 0.000 0.968 123 F CB 1.180 40.159 39.000 -0.034 0.000 1.205 123 F HN 0.260 nan 8.300 nan 0.000 0.436 124 P HA 0.119 nan 4.420 nan 0.000 0.269 124 P C -2.458 174.695 177.300 -0.245 0.000 1.215 124 P CA -0.857 61.909 63.100 -0.557 0.000 0.780 124 P CB 0.054 31.238 31.700 -0.860 0.000 0.898 125 P HA -0.011 nan 4.420 nan 0.000 0.267 125 P C -0.051 177.124 177.300 -0.208 0.000 1.200 125 P CA 0.262 63.168 63.100 -0.325 0.000 0.772 125 P CB 0.275 31.608 31.700 -0.611 0.000 0.855 126 S N 0.952 116.560 115.700 -0.153 0.000 2.565 126 S HA 0.110 4.578 4.470 -0.003 0.000 0.276 126 S C 1.583 176.131 174.600 -0.087 0.000 1.326 126 S CA 0.109 58.248 58.200 -0.102 0.000 1.045 126 S CB -0.007 63.137 63.200 -0.093 0.000 0.918 126 S HN 0.496 nan 8.310 nan 0.000 0.505 127 S N 3.356 119.028 115.700 -0.047 0.000 2.419 127 S HA -0.148 4.320 4.470 -0.003 0.000 0.235 127 S C 1.270 175.851 174.600 -0.032 0.000 1.019 127 S CA 1.353 59.539 58.200 -0.023 0.000 0.982 127 S CB -0.652 62.547 63.200 -0.001 0.000 0.789 127 S HN 0.871 nan 8.310 nan 0.000 0.490 128 E N 0.836 121.010 120.200 -0.042 0.000 2.267 128 E HA -0.202 4.146 4.350 -0.003 0.000 0.197 128 E C 2.113 178.684 176.600 -0.048 0.000 0.998 128 E CA 1.126 57.501 56.400 -0.042 0.000 0.830 128 E CB -0.177 29.495 29.700 -0.047 0.000 0.751 128 E HN 0.777 nan 8.360 nan 0.000 0.491 129 Q N 0.397 120.158 119.800 -0.065 0.000 2.424 129 Q HA -0.011 4.327 4.340 -0.003 0.000 0.204 129 Q C 1.929 177.895 176.000 -0.056 0.000 0.933 129 Q CA 0.034 55.794 55.803 -0.071 0.000 0.929 129 Q CB 0.264 28.939 28.738 -0.104 0.000 1.037 129 Q HN 0.303 nan 8.270 nan 0.000 0.511 130 L N 0.362 121.559 121.223 -0.042 0.000 2.131 130 L HA -0.128 4.211 4.340 -0.003 0.000 0.210 130 L C 2.476 179.341 176.870 -0.008 0.000 1.092 130 L CA 1.652 56.480 54.840 -0.019 0.000 0.759 130 L CB -0.741 41.323 42.059 0.008 0.000 0.903 130 L HN 0.355 nan 8.230 nan 0.000 0.435 131 T N -3.683 110.865 114.554 -0.011 0.000 3.072 131 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 131 T C 1.959 176.653 174.700 -0.010 0.000 1.127 131 T CA 0.842 62.939 62.100 -0.006 0.000 1.107 131 T CB -0.349 68.515 68.868 -0.007 0.000 0.910 131 T HN 0.427 nan 8.240 nan 0.000 0.513 132 S N 1.103 116.792 115.700 -0.018 0.000 2.469 132 S HA 0.209 4.677 4.470 -0.003 0.000 0.238 132 S C 2.165 176.757 174.600 -0.013 0.000 0.998 132 S CA 0.845 59.034 58.200 -0.019 0.000 0.957 132 S CB -1.131 62.052 63.200 -0.029 0.000 0.764 132 S HN 1.301 nan 8.310 nan 0.000 0.514 133 G N -0.109 108.687 108.800 -0.008 0.000 2.176 133 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.253 133 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.253 133 G C 0.319 175.219 174.900 -0.000 0.000 0.979 133 G CA 0.004 45.105 45.100 0.002 0.000 0.641 133 G HN 1.243 nan 8.290 nan 0.000 0.530 134 G N -0.871 107.918 108.800 -0.019 0.000 2.473 134 G HA2 0.895 4.853 3.960 -0.003 0.000 0.321 134 G HA3 0.895 4.853 3.960 -0.003 0.000 0.321 134 G C -0.498 174.359 174.900 -0.072 0.000 1.200 134 G CA -0.030 45.049 45.100 -0.034 0.000 0.963 134 G HN 1.655 nan 8.290 nan 0.000 0.483 135 A N 0.493 123.248 122.820 -0.109 0.000 2.442 135 A HA 0.703 5.021 4.320 -0.003 0.000 0.284 135 A C -0.340 177.093 177.584 -0.251 0.000 1.058 135 A CA -0.497 51.395 52.037 -0.241 0.000 0.738 135 A CB 1.351 20.131 19.000 -0.367 0.000 1.242 135 A HN 0.767 nan 8.150 nan 0.000 0.421 136 S N 1.150 116.707 115.700 -0.238 0.000 2.442 136 S HA 0.553 5.021 4.470 -0.003 0.000 0.297 136 S C -0.124 174.366 174.600 -0.183 0.000 1.131 136 S CA -0.506 57.584 58.200 -0.184 0.000 1.092 136 S CB 1.302 64.431 63.200 -0.118 0.000 0.998 136 S HN 0.657 nan 8.310 nan 0.000 0.478 137 V N 3.997 123.816 119.914 -0.158 0.000 2.370 137 V HA 0.426 4.544 4.120 -0.003 0.000 0.283 137 V C -0.187 176.024 176.094 0.195 0.000 1.023 137 V CA -0.699 61.608 62.300 0.011 0.000 0.857 137 V CB 1.362 33.213 31.823 0.047 0.000 0.985 137 V HN 0.649 nan 8.190 nan 0.000 0.443 138 V N 4.154 124.278 119.914 0.351 0.000 2.398 138 V HA 0.321 4.439 4.120 -0.003 0.000 0.286 138 V C -0.027 176.409 176.094 0.570 0.000 1.026 138 V CA -0.448 62.114 62.300 0.437 0.000 0.868 138 V CB 1.686 33.693 31.823 0.305 0.000 0.982 138 V HN 1.024 nan 8.190 nan 0.000 0.443 139 c N 7.079 126.008 118.600 0.548 0.000 2.255 139 c HA 0.648 5.216 4.570 -0.003 0.000 0.326 139 c C -0.474 173.788 174.090 0.286 0.000 1.258 139 c CA -0.706 55.774 56.329 0.252 0.000 1.676 139 c CB -0.547 41.892 42.510 -0.117 0.000 2.314 139 c HN 0.747 nan 8.230 nan 0.000 0.509 140 F N 7.018 127.042 119.950 0.124 0.000 2.444 140 F HA 0.762 5.287 4.527 -0.002 0.000 0.342 140 F C -1.104 174.727 175.800 0.052 0.000 1.121 140 F CA -1.143 56.936 58.000 0.133 0.000 0.997 140 F CB 1.009 40.193 39.000 0.307 0.000 1.130 140 F HN 0.362 nan 8.300 nan 0.000 0.454 141 L N 6.123 127.021 121.223 -0.542 0.000 2.316 141 L HA 0.392 4.731 4.340 -0.003 0.000 0.280 141 L C -0.704 175.843 176.870 -0.538 0.000 1.006 141 L CA -0.548 54.034 54.840 -0.431 0.000 0.836 141 L CB 1.029 42.897 42.059 -0.318 0.000 1.221 141 L HN 0.559 nan 8.230 nan 0.000 0.418 142 N N 2.866 121.263 118.700 -0.504 0.000 2.400 142 N HA 0.385 5.123 4.740 -0.003 0.000 0.288 142 N C -0.501 174.973 175.510 -0.059 0.000 1.024 142 N CA -0.341 52.451 53.050 -0.430 0.000 0.894 142 N CB 0.784 39.064 38.487 -0.345 0.000 1.173 142 N HN 0.544 nan 8.380 nan 0.000 0.487 143 N N 1.297 119.956 118.700 -0.069 0.000 2.806 143 N HA -0.195 4.543 4.740 -0.003 0.000 0.248 143 N C -1.413 174.127 175.510 0.051 0.000 1.081 143 N CA 0.372 53.399 53.050 -0.038 0.000 0.680 143 N CB -1.455 37.036 38.487 0.006 0.000 0.941 143 N HN 0.434 nan 8.380 nan 0.000 0.554 144 F N -1.164 118.794 119.950 0.014 0.000 2.556 144 F HA 0.837 5.362 4.527 -0.003 0.000 0.327 144 F C -0.435 175.510 175.800 0.242 0.000 1.059 144 F CA -1.261 56.737 58.000 -0.003 0.000 0.953 144 F CB 1.152 39.960 39.000 -0.319 0.000 1.227 144 F HN 0.017 nan 8.300 nan 0.000 0.478 145 Y N 2.333 122.878 120.300 0.408 0.000 2.436 145 Y HA 0.486 5.034 4.550 -0.003 0.000 0.327 145 Y C -2.976 173.242 175.900 0.530 0.000 1.138 145 Y CA -2.145 56.213 58.100 0.430 0.000 1.042 145 Y CB 2.423 41.026 38.460 0.239 0.000 1.302 145 Y HN 0.507 nan 8.280 nan 0.000 0.439 146 P HA 0.166 nan 4.420 nan 0.000 0.289 146 P C -0.101 177.248 177.300 0.080 0.000 1.299 146 P CA -0.205 62.530 63.100 -0.608 0.000 0.766 146 P CB 1.385 32.790 31.700 -0.492 0.000 1.226 147 K N -0.699 119.557 120.400 -0.241 0.000 2.148 147 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 147 K C -0.030 176.719 176.600 0.250 0.000 1.050 147 K CA 0.978 57.121 56.287 -0.239 0.000 0.942 147 K CB -0.409 31.491 32.500 -0.998 0.000 0.724 147 K HN 0.388 nan 8.250 nan 0.000 0.446 148 D N 0.684 121.127 120.400 0.072 0.000 2.417 148 D HA 0.168 4.806 4.640 -0.003 0.000 0.250 148 D C -0.745 175.686 176.300 0.217 0.000 1.166 148 D CA 0.509 54.568 54.000 0.097 0.000 0.881 148 D CB 0.635 41.418 40.800 -0.028 0.000 1.164 148 D HN 0.141 nan 8.370 nan 0.000 0.467 149 I N 2.213 122.914 120.570 0.219 0.000 2.827 149 I HA 0.295 4.463 4.170 -0.003 0.000 0.298 149 I C -1.288 174.867 176.117 0.064 0.000 1.235 149 I CA -0.837 60.516 61.300 0.088 0.000 1.021 149 I CB 1.781 39.616 38.000 -0.274 0.000 1.259 149 I HN 0.154 nan 8.210 nan 0.000 0.427 150 N N 4.326 123.024 118.700 -0.005 0.000 2.399 150 N HA 0.628 5.366 4.740 -0.003 0.000 0.295 150 N C -1.511 173.956 175.510 -0.071 0.000 1.048 150 N CA -0.371 52.673 53.050 -0.009 0.000 0.886 150 N CB 2.271 40.752 38.487 -0.010 0.000 1.185 150 N HN 0.174 nan 8.380 nan 0.000 0.487 151 V N 2.107 121.987 119.914 -0.057 0.000 2.487 151 V HA 0.412 4.531 4.120 -0.003 0.000 0.298 151 V C -0.315 175.723 176.094 -0.094 0.000 1.028 151 V CA -0.737 61.482 62.300 -0.134 0.000 0.860 151 V CB 1.568 33.296 31.823 -0.158 0.000 0.991 151 V HN 0.552 nan 8.190 nan 0.000 0.427 152 K N 3.455 123.758 120.400 -0.162 0.000 2.221 152 K HA 0.504 4.822 4.320 -0.003 0.000 0.258 152 K C -1.536 174.959 176.600 -0.174 0.000 0.944 152 K CA -0.470 55.771 56.287 -0.076 0.000 0.823 152 K CB 2.173 34.638 32.500 -0.058 0.000 1.113 152 K HN 0.564 nan 8.250 nan 0.000 0.431 153 W N 2.241 123.542 121.300 0.002 0.000 2.520 153 W HA 0.382 5.040 4.660 -0.004 0.000 0.323 153 W C 0.012 176.518 176.519 -0.022 0.000 1.062 153 W CA -0.478 56.871 57.345 0.007 0.000 1.215 153 W CB 1.338 30.817 29.460 0.032 0.000 1.340 153 W HN 0.177 nan 8.180 nan 0.000 0.516 154 K N 3.620 124.151 120.400 0.219 0.000 2.371 154 K HA 0.631 4.949 4.320 -0.003 0.000 0.251 154 K C -1.039 175.562 176.600 0.002 0.000 0.934 154 K CA -0.906 55.423 56.287 0.070 0.000 0.798 154 K CB 2.214 34.710 32.500 -0.008 0.000 1.204 154 K HN 0.355 nan 8.250 nan 0.000 0.427 155 I N 2.610 123.090 120.570 -0.151 0.000 2.439 155 I HA 0.107 4.275 4.170 -0.003 0.000 0.283 155 I C -0.645 175.246 176.117 -0.377 0.000 1.023 155 I CA -0.495 60.555 61.300 -0.417 0.000 1.100 155 I CB 1.651 39.322 38.000 -0.548 0.000 1.238 155 I HN 0.677 nan 8.210 nan 0.000 0.445 156 D N 5.437 125.619 120.400 -0.363 0.000 2.708 156 D HA -0.206 4.432 4.640 -0.003 0.000 0.236 156 D C 1.223 177.441 176.300 -0.136 0.000 1.146 156 D CA 1.668 55.543 54.000 -0.208 0.000 0.662 156 D CB -0.734 39.986 40.800 -0.134 0.000 1.059 156 D HN 1.160 nan 8.370 nan 0.000 0.428 157 G N -1.510 107.215 108.800 -0.125 0.000 2.267 157 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.257 157 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.257 157 G C 0.564 175.424 174.900 -0.065 0.000 0.998 157 G CA 0.914 45.966 45.100 -0.080 0.000 0.620 157 G HN 1.247 nan 8.290 nan 0.000 0.529 158 S N 0.552 116.203 115.700 -0.081 0.000 2.513 158 S HA 0.671 5.139 4.470 -0.003 0.000 0.276 158 S C 0.201 174.775 174.600 -0.045 0.000 1.254 158 S CA 0.222 58.386 58.200 -0.059 0.000 1.053 158 S CB 0.744 63.905 63.200 -0.064 0.000 0.958 158 S HN 0.531 nan 8.310 nan 0.000 0.491 159 E N 0.993 121.184 120.200 -0.014 0.000 2.383 159 E HA 0.214 4.562 4.350 -0.003 0.000 0.264 159 E C -0.314 176.302 176.600 0.027 0.000 1.050 159 E CA -0.101 56.310 56.400 0.019 0.000 0.896 159 E CB 0.553 30.267 29.700 0.023 0.000 0.982 159 E HN 0.610 nan 8.360 nan 0.000 0.424 160 R N 1.727 122.271 120.500 0.072 0.000 2.621 160 R HA 0.257 4.595 4.340 -0.003 0.000 0.292 160 R C 0.243 176.589 176.300 0.077 0.000 0.969 160 R CA 0.249 56.381 56.100 0.053 0.000 0.887 160 R CB 1.522 31.837 30.300 0.024 0.000 1.180 160 R HN 0.661 nan 8.270 nan 0.000 0.450 161 Q N 2.151 121.978 119.800 0.046 0.000 2.462 161 Q HA 0.110 4.449 4.340 -0.003 0.000 0.224 161 Q C 0.211 176.228 176.000 0.028 0.000 0.911 161 Q CA 0.746 56.580 55.803 0.052 0.000 0.925 161 Q CB -0.448 28.317 28.738 0.046 0.000 1.063 161 Q HN 0.735 nan 8.270 nan 0.000 0.572 162 N N 0.360 119.066 118.700 0.010 0.000 2.479 162 N HA 0.438 5.176 4.740 -0.003 0.000 0.257 162 N C 0.946 176.438 175.510 -0.031 0.000 1.232 162 N CA 1.050 54.099 53.050 -0.002 0.000 0.920 162 N CB 0.815 39.303 38.487 0.002 0.000 1.105 162 N HN 0.698 nan 8.380 nan 0.000 0.444 163 G N -1.140 107.641 108.800 -0.031 0.000 2.160 163 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.251 163 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.251 163 G C -0.528 174.311 174.900 -0.101 0.000 1.008 163 G CA 0.255 45.319 45.100 -0.059 0.000 0.724 163 G HN 0.465 nan 8.290 nan 0.000 0.514 164 V N 0.944 120.820 119.914 -0.064 0.000 2.417 164 V HA 0.769 4.888 4.120 -0.003 0.000 0.291 164 V C 0.414 176.530 176.094 0.036 0.000 1.024 164 V CA -0.614 61.656 62.300 -0.050 0.000 0.861 164 V CB 1.675 33.510 31.823 0.019 0.000 0.985 164 V HN 0.323 nan 8.190 nan 0.000 0.436 165 L N 4.865 126.119 121.223 0.052 0.000 2.388 165 L HA 0.682 5.020 4.340 -0.003 0.000 0.264 165 L C -0.633 176.305 176.870 0.113 0.000 0.998 165 L CA -0.658 54.233 54.840 0.085 0.000 0.817 165 L CB 2.542 44.637 42.059 0.060 0.000 1.338 165 L HN 0.533 nan 8.230 nan 0.000 0.414 166 N N 0.957 119.740 118.700 0.138 0.000 2.269 166 N HA 0.721 5.459 4.740 -0.003 0.000 0.304 166 N C -0.726 174.877 175.510 0.156 0.000 1.072 166 N CA -0.441 52.675 53.050 0.109 0.000 0.802 166 N CB 2.749 41.324 38.487 0.147 0.000 1.348 166 N HN 0.772 nan 8.380 nan 0.000 0.484 167 G N 0.075 108.913 108.800 0.062 0.000 2.620 167 G HA2 0.569 4.527 3.960 -0.003 0.000 0.301 167 G HA3 0.569 4.527 3.960 -0.003 0.000 0.301 167 G C -1.627 173.333 174.900 0.101 0.000 1.347 167 G CA -0.516 44.691 45.100 0.178 0.000 0.971 167 G HN 0.311 nan 8.290 nan 0.000 0.488 168 W N 1.051 122.436 121.300 0.143 0.000 2.781 168 W HA 0.498 5.156 4.660 -0.003 0.000 0.345 168 W C 0.538 177.148 176.519 0.151 0.000 1.085 168 W CA -0.462 56.980 57.345 0.161 0.000 1.198 168 W CB 2.539 32.077 29.460 0.129 0.000 1.423 168 W HN 0.752 nan 8.180 nan 0.000 0.532 169 T N -0.967 113.805 114.554 0.363 0.000 2.874 169 T HA 0.204 4.553 4.350 -0.003 0.000 0.281 169 T C 0.108 174.998 174.700 0.317 0.000 0.994 169 T CA -0.655 61.607 62.100 0.270 0.000 1.015 169 T CB 1.346 70.326 68.868 0.188 0.000 1.028 169 T HN 0.220 nan 8.240 nan 0.000 0.523 170 D N 0.821 121.344 120.400 0.205 0.000 2.361 170 D HA 0.041 4.680 4.640 -0.003 0.000 0.239 170 D C 0.444 176.779 176.300 0.058 0.000 1.200 170 D CA -0.088 54.017 54.000 0.174 0.000 0.915 170 D CB 0.442 41.306 40.800 0.107 0.000 1.170 170 D HN 0.642 nan 8.370 nan 0.000 0.444 171 Q N 0.795 120.543 119.800 -0.087 0.000 2.283 171 Q HA -0.085 4.253 4.340 -0.003 0.000 0.301 171 Q C -0.532 175.348 176.000 -0.201 0.000 1.063 171 Q CA 0.148 55.688 55.803 -0.439 0.000 0.952 171 Q CB 0.417 28.901 28.738 -0.424 0.000 1.166 171 Q HN 0.275 nan 8.270 nan 0.000 0.381 172 D N 1.472 121.746 120.400 -0.210 0.000 2.488 172 D HA -0.043 4.595 4.640 -0.003 0.000 0.238 172 D C 0.545 176.803 176.300 -0.071 0.000 1.138 172 D CA 0.510 54.450 54.000 -0.100 0.000 0.873 172 D CB 0.863 41.611 40.800 -0.087 0.000 1.183 172 D HN 0.485 nan 8.370 nan 0.000 0.458 173 S N 2.390 118.071 115.700 -0.032 0.000 2.419 173 S HA -0.142 4.326 4.470 -0.003 0.000 0.235 173 S C 1.480 176.072 174.600 -0.013 0.000 1.019 173 S CA 1.020 59.213 58.200 -0.012 0.000 0.982 173 S CB 0.050 63.252 63.200 0.003 0.000 0.789 173 S HN 0.461 nan 8.310 nan 0.000 0.490 174 K N 0.112 120.500 120.400 -0.021 0.000 2.266 174 K HA 0.039 4.357 4.320 -0.003 0.000 0.209 174 K C 1.209 177.791 176.600 -0.030 0.000 1.065 174 K CA 1.125 57.402 56.287 -0.017 0.000 0.946 174 K CB -0.065 32.430 32.500 -0.008 0.000 1.069 174 K HN 0.321 nan 8.250 nan 0.000 0.472 175 D N -0.366 120.010 120.400 -0.040 0.000 2.349 175 D HA 0.028 4.666 4.640 -0.003 0.000 0.214 175 D C 0.004 176.253 176.300 -0.084 0.000 1.063 175 D CA 0.166 54.136 54.000 -0.050 0.000 0.847 175 D CB 0.397 41.177 40.800 -0.032 0.000 0.933 175 D HN -0.064 nan 8.370 nan 0.000 0.513 176 S N -0.953 114.684 115.700 -0.106 0.000 3.521 176 S HA -0.191 4.277 4.470 -0.003 0.000 0.328 176 S C 0.536 175.022 174.600 -0.191 0.000 1.165 176 S CA 1.028 59.136 58.200 -0.154 0.000 0.941 176 S CB -2.767 60.345 63.200 -0.147 0.000 0.951 176 S HN 0.825 nan 8.310 nan 0.000 0.539 177 T N -1.393 113.054 114.554 -0.177 0.000 2.912 177 T HA 0.742 5.091 4.350 -0.003 0.000 0.280 177 T C -0.211 174.255 174.700 -0.391 0.000 0.989 177 T CA -0.658 61.345 62.100 -0.161 0.000 0.995 177 T CB 0.986 69.813 68.868 -0.069 0.000 1.077 177 T HN 0.182 nan 8.240 nan 0.000 0.531 178 Y N -0.592 119.527 120.300 -0.302 0.000 2.567 178 Y HA 0.656 5.205 4.550 -0.002 0.000 0.333 178 Y C 0.690 176.153 175.900 -0.729 0.000 1.106 178 Y CA -0.698 57.138 58.100 -0.440 0.000 1.157 178 Y CB 2.470 40.623 38.460 -0.513 0.000 1.277 178 Y HN 0.765 nan 8.280 nan 0.000 0.490 179 S N 1.619 117.187 115.700 -0.219 0.000 2.627 179 S HA 0.817 5.285 4.470 -0.003 0.000 0.283 179 S C -1.355 173.227 174.600 -0.030 0.000 1.127 179 S CA -0.848 57.250 58.200 -0.170 0.000 0.863 179 S CB 1.942 65.144 63.200 0.005 0.000 1.121 179 S HN 0.562 nan 8.310 nan 0.000 0.479 180 M N -0.378 119.200 119.600 -0.037 0.000 2.471 180 M HA 0.700 5.178 4.480 -0.003 0.000 0.284 180 M C -1.365 174.906 176.300 -0.049 0.000 1.203 180 M CA -0.360 54.772 55.300 -0.280 0.000 0.915 180 M CB 1.583 33.522 32.600 -1.102 0.000 1.734 180 M HN 0.254 nan 8.290 nan 0.000 0.485 181 S N 1.054 116.759 115.700 0.010 0.000 2.475 181 S HA 0.788 5.256 4.470 -0.003 0.000 0.298 181 S C -1.079 173.547 174.600 0.045 0.000 1.119 181 S CA -0.670 57.619 58.200 0.149 0.000 1.085 181 S CB 1.538 64.842 63.200 0.173 0.000 1.028 181 S HN 0.745 nan 8.310 nan 0.000 0.489 182 S N 2.416 118.205 115.700 0.150 0.000 2.498 182 S HA 0.592 5.060 4.470 -0.003 0.000 0.317 182 S C -0.836 174.030 174.600 0.443 0.000 1.090 182 S CA -0.452 57.908 58.200 0.268 0.000 1.089 182 S CB 0.578 63.952 63.200 0.290 0.000 0.997 182 S HN 0.638 nan 8.310 nan 0.000 0.470 183 T N 5.438 120.147 114.554 0.258 0.000 2.815 183 T HA 0.384 4.732 4.350 -0.003 0.000 0.289 183 T C -0.871 173.753 174.700 -0.127 0.000 1.000 183 T CA -0.410 61.761 62.100 0.118 0.000 0.958 183 T CB 0.968 69.870 68.868 0.056 0.000 0.944 183 T HN 0.544 nan 8.240 nan 0.000 0.442 184 L N 4.629 125.565 121.223 -0.479 0.000 2.261 184 L HA 0.528 4.866 4.340 -0.003 0.000 0.289 184 L C -0.184 176.478 176.870 -0.347 0.000 1.059 184 L CA 0.281 54.719 54.840 -0.669 0.000 0.816 184 L CB 0.454 41.687 42.059 -1.377 0.000 1.191 184 L HN 0.537 nan 8.230 nan 0.000 0.431 185 T N 6.537 120.965 114.554 -0.210 0.000 2.771 185 T HA 0.648 4.996 4.350 -0.003 0.000 0.281 185 T C -0.129 174.517 174.700 -0.089 0.000 0.982 185 T CA -0.298 61.722 62.100 -0.134 0.000 0.978 185 T CB 0.919 69.734 68.868 -0.089 0.000 0.930 185 T HN 0.461 nan 8.240 nan 0.000 0.447 186 L N 1.883 123.073 121.223 -0.055 0.000 2.279 186 L HA 0.635 4.973 4.340 -0.003 0.000 0.262 186 L C 0.969 177.854 176.870 0.025 0.000 1.019 186 L CA -1.313 53.538 54.840 0.018 0.000 0.823 186 L CB 1.737 43.861 42.059 0.108 0.000 1.358 186 L HN 0.663 nan 8.230 nan 0.000 0.432 187 T N -2.812 111.774 114.554 0.053 0.000 2.898 187 T HA 0.092 4.441 4.350 -0.003 0.000 0.301 187 T C 0.893 175.647 174.700 0.090 0.000 1.049 187 T CA -0.353 61.777 62.100 0.051 0.000 1.095 187 T CB 1.032 69.929 68.868 0.048 0.000 0.976 187 T HN 0.734 nan 8.240 nan 0.000 0.539 188 K N 1.222 121.666 120.400 0.073 0.000 2.127 188 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 188 K C 1.405 178.095 176.600 0.149 0.000 1.047 188 K CA 2.193 58.549 56.287 0.115 0.000 0.927 188 K CB -0.381 32.160 32.500 0.069 0.000 0.716 188 K HN 0.639 nan 8.250 nan 0.000 0.450 189 D N 0.716 121.174 120.400 0.097 0.000 2.097 189 D HA -0.139 4.500 4.640 -0.003 0.000 0.195 189 D C 1.827 178.176 176.300 0.083 0.000 0.989 189 D CA 1.551 55.594 54.000 0.071 0.000 0.827 189 D CB -0.201 40.624 40.800 0.042 0.000 0.966 189 D HN 0.473 nan 8.370 nan 0.000 0.456 190 E N -0.226 120.045 120.200 0.118 0.000 2.058 190 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 190 E C 2.089 178.852 176.600 0.273 0.000 0.997 190 E CA 0.796 57.300 56.400 0.173 0.000 0.801 190 E CB -0.336 29.490 29.700 0.209 0.000 0.746 190 E HN 0.321 nan 8.360 nan 0.000 0.450 191 Y N 2.216 122.617 120.300 0.169 0.000 2.081 191 Y HA -0.261 4.288 4.550 -0.002 0.000 0.280 191 Y C 1.839 177.885 175.900 0.244 0.000 1.163 191 Y CA 1.938 60.162 58.100 0.207 0.000 1.135 191 Y CB -0.073 38.415 38.460 0.047 0.000 0.970 191 Y HN -0.006 nan 8.280 nan 0.000 0.498 192 E N -0.440 119.769 120.200 0.014 0.000 2.418 192 E HA -0.126 4.222 4.350 -0.003 0.000 0.197 192 E C 2.084 178.629 176.600 -0.092 0.000 1.026 192 E CA 0.338 56.696 56.400 -0.070 0.000 0.862 192 E CB -0.099 29.625 29.700 0.039 0.000 0.799 192 E HN 0.510 nan 8.360 nan 0.000 0.518 193 R N -0.059 120.368 120.500 -0.121 0.000 2.275 193 R HA 0.052 4.390 4.340 -0.003 0.000 0.199 193 R C 0.175 176.231 176.300 -0.408 0.000 0.989 193 R CA 0.471 56.402 56.100 -0.282 0.000 1.016 193 R CB 0.217 30.267 30.300 -0.417 0.000 0.918 193 R HN 0.221 nan 8.270 nan 0.000 0.473 194 H N -2.247 116.782 119.070 -0.068 0.000 2.771 194 H HA 0.180 4.734 4.556 -0.003 0.000 0.367 194 H C 0.241 175.478 175.328 -0.151 0.000 1.172 194 H CA -0.776 55.186 56.048 -0.143 0.000 1.186 194 H CB 1.852 31.468 29.762 -0.244 0.000 1.790 194 H HN -0.191 nan 8.280 nan 0.000 0.556 195 N N -0.218 118.441 118.700 -0.068 0.000 2.607 195 N HA -0.009 4.730 4.740 -0.003 0.000 0.207 195 N C -0.416 175.015 175.510 -0.132 0.000 1.040 195 N CA 0.475 53.489 53.050 -0.061 0.000 0.947 195 N CB 0.517 38.981 38.487 -0.038 0.000 1.293 195 N HN 0.512 nan 8.380 nan 0.000 0.446 196 S N -0.662 114.870 115.700 -0.280 0.000 2.541 196 S HA 0.493 4.962 4.470 -0.003 0.000 0.283 196 S C -1.202 173.039 174.600 -0.599 0.000 1.196 196 S CA -0.600 57.404 58.200 -0.327 0.000 1.062 196 S CB 1.004 64.083 63.200 -0.202 0.000 1.009 196 S HN 0.219 nan 8.310 nan 0.000 0.502 197 Y N 0.384 120.405 120.300 -0.464 0.000 2.346 197 Y HA 0.515 5.064 4.550 -0.002 0.000 0.332 197 Y C 0.173 175.961 175.900 -0.187 0.000 0.985 197 Y CA -0.566 57.356 58.100 -0.297 0.000 1.112 197 Y CB 2.578 40.791 38.460 -0.411 0.000 1.170 197 Y HN 0.727 nan 8.280 nan 0.000 0.447 198 T N 2.910 117.519 114.554 0.092 0.000 2.861 198 T HA 0.507 4.855 4.350 -0.003 0.000 0.287 198 T C -0.877 173.753 174.700 -0.116 0.000 1.003 198 T CA -0.694 61.402 62.100 -0.008 0.000 0.977 198 T CB 0.574 69.409 68.868 -0.056 0.000 0.996 198 T HN 0.752 nan 8.240 nan 0.000 0.448 199 c N 2.136 120.510 118.600 -0.375 0.000 2.417 199 c HA 0.837 5.405 4.570 -0.003 0.000 0.324 199 c C -0.451 173.400 174.090 -0.399 0.000 1.240 199 c CA -0.885 55.008 56.329 -0.727 0.000 1.632 199 c CB 0.405 42.138 42.510 -1.295 0.000 2.241 199 c HN 0.912 nan 8.230 nan 0.000 0.499 200 E N 1.761 121.752 120.200 -0.349 0.000 2.199 200 E HA 0.615 4.963 4.350 -0.003 0.000 0.265 200 E C -0.716 175.750 176.600 -0.223 0.000 0.882 200 E CA -0.390 55.876 56.400 -0.223 0.000 0.759 200 E CB 2.179 31.789 29.700 -0.149 0.000 1.148 200 E HN 0.976 nan 8.360 nan 0.000 0.412 201 A N 2.633 125.334 122.820 -0.198 0.000 2.288 201 A HA 0.601 4.920 4.320 -0.003 0.000 0.320 201 A C -0.411 177.094 177.584 -0.131 0.000 1.217 201 A CA -0.479 51.441 52.037 -0.195 0.000 0.840 201 A CB 1.191 20.044 19.000 -0.245 0.000 1.179 201 A HN 0.471 nan 8.150 nan 0.000 0.504 202 T N 1.884 116.379 114.554 -0.100 0.000 2.824 202 T HA 0.617 4.965 4.350 -0.003 0.000 0.282 202 T C -1.034 173.668 174.700 0.003 0.000 0.993 202 T CA -0.050 62.022 62.100 -0.046 0.000 0.967 202 T CB 0.818 69.661 68.868 -0.043 0.000 0.960 202 T HN 0.820 nan 8.240 nan 0.000 0.441 203 H N 0.947 119.954 119.070 -0.105 0.000 3.012 203 H HA 0.350 4.905 4.556 -0.003 0.000 0.367 203 H C 0.998 176.300 175.328 -0.045 0.000 1.211 203 H CA -0.913 55.077 56.048 -0.097 0.000 1.139 203 H CB 1.483 31.161 29.762 -0.140 0.000 1.838 203 H HN 0.516 nan 8.280 nan 0.000 0.550 204 K N 0.790 120.943 120.400 -0.412 0.000 2.286 204 K HA -0.161 4.157 4.320 -0.003 0.000 0.203 204 K C 0.811 177.342 176.600 -0.115 0.000 1.045 204 K CA 2.056 58.193 56.287 -0.250 0.000 0.935 204 K CB -0.268 32.061 32.500 -0.285 0.000 0.737 204 K HN 0.627 nan 8.250 nan 0.000 0.460 205 T N -2.146 112.391 114.554 -0.029 0.000 2.977 205 T HA -0.041 4.307 4.350 -0.003 0.000 0.271 205 T C 0.849 175.588 174.700 0.066 0.000 1.105 205 T CA 0.565 62.727 62.100 0.104 0.000 1.116 205 T CB 0.004 69.031 68.868 0.266 0.000 0.878 205 T HN 0.209 nan 8.240 nan 0.000 0.509 206 S N -0.029 115.696 115.700 0.042 0.000 2.535 206 S HA 0.429 4.897 4.470 -0.003 0.000 0.272 206 S C 0.949 175.550 174.600 0.002 0.000 1.149 206 S CA -0.123 58.089 58.200 0.020 0.000 0.888 206 S CB 1.579 64.792 63.200 0.021 0.000 1.110 206 S HN 0.365 nan 8.310 nan 0.000 0.463 207 T N 0.642 115.193 114.554 -0.004 0.000 3.007 207 T HA 0.107 4.455 4.350 -0.003 0.000 0.270 207 T C 0.730 175.422 174.700 -0.013 0.000 1.107 207 T CA 0.615 62.708 62.100 -0.011 0.000 1.118 207 T CB -0.207 68.655 68.868 -0.010 0.000 0.889 207 T HN 0.347 nan 8.240 nan 0.000 0.506 208 S N 3.455 119.149 115.700 -0.011 0.000 2.513 208 S HA 0.468 4.936 4.470 -0.003 0.000 0.276 208 S C -2.401 172.184 174.600 -0.024 0.000 1.254 208 S CA -1.148 57.041 58.200 -0.017 0.000 1.053 208 S CB 1.010 64.201 63.200 -0.015 0.000 0.958 208 S HN 0.316 nan 8.310 nan 0.000 0.491 209 P HA 0.221 nan 4.420 nan 0.000 0.269 209 P C -0.803 176.462 177.300 -0.059 0.000 1.209 209 P CA -0.197 62.872 63.100 -0.052 0.000 0.776 209 P CB 0.295 31.959 31.700 -0.059 0.000 0.876 210 I N 1.867 122.390 120.570 -0.079 0.000 2.304 210 I HA 0.190 4.358 4.170 -0.003 0.000 0.291 210 I C -0.281 175.772 176.117 -0.106 0.000 1.018 210 I CA -0.644 60.606 61.300 -0.085 0.000 1.260 210 I CB 1.096 39.037 38.000 -0.097 0.000 1.390 210 I HN -0.039 nan 8.210 nan 0.000 0.475 211 V N 6.635 126.496 119.914 -0.089 0.000 2.370 211 V HA 0.445 4.563 4.120 -0.003 0.000 0.283 211 V C -0.017 176.027 176.094 -0.084 0.000 1.023 211 V CA -0.669 61.574 62.300 -0.095 0.000 0.857 211 V CB 1.415 33.195 31.823 -0.072 0.000 0.985 211 V HN 0.494 nan 8.190 nan 0.000 0.443 212 K N 2.370 122.708 120.400 -0.103 0.000 2.324 212 K HA 0.823 5.141 4.320 -0.003 0.000 0.253 212 K C -0.731 175.853 176.600 -0.028 0.000 0.932 212 K CA -0.256 55.993 56.287 -0.064 0.000 0.799 212 K CB 2.043 34.490 32.500 -0.088 0.000 1.154 212 K HN 0.694 nan 8.250 nan 0.000 0.425 213 S N 2.293 118.015 115.700 0.036 0.000 2.537 213 S HA 0.807 5.276 4.470 -0.003 0.000 0.270 213 S C -1.767 172.937 174.600 0.172 0.000 1.142 213 S CA -0.747 57.482 58.200 0.049 0.000 0.870 213 S CB 0.304 63.498 63.200 -0.009 0.000 1.112 213 S HN 0.416 nan 8.310 nan 0.000 0.466 214 F N 1.408 121.430 119.950 0.121 0.000 2.629 214 F HA 0.754 5.279 4.527 -0.002 0.000 0.316 214 F C -0.890 175.005 175.800 0.158 0.000 1.081 214 F CA -1.010 57.063 58.000 0.122 0.000 0.954 214 F CB 1.111 40.188 39.000 0.129 0.000 1.337 214 F HN 0.352 nan 8.300 nan 0.000 0.474 215 N N 1.140 120.012 118.700 0.286 0.000 2.314 215 N HA 0.303 5.041 4.740 -0.003 0.000 0.294 215 N C -1.339 174.390 175.510 0.366 0.000 1.029 215 N CA -0.873 52.297 53.050 0.201 0.000 0.845 215 N CB 2.307 40.855 38.487 0.101 0.000 1.321 215 N HN 0.649 nan 8.380 nan 0.000 0.481 216 R N 1.723 122.438 120.500 0.357 0.000 2.435 216 R HA 0.089 4.427 4.340 -0.003 0.000 0.325 216 R C 0.130 176.523 176.300 0.155 0.000 1.149 216 R CA -0.326 55.941 56.100 0.278 0.000 0.995 216 R CB -0.707 29.715 30.300 0.203 0.000 1.008 216 R HN 0.457 nan 8.270 nan 0.000 0.470 217 N N 0.000 118.785 118.700 0.142 0.000 1.763 217 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 217 N CA 0.000 53.110 53.050 0.100 0.000 0.885 217 N CB 0.000 38.534 38.487 0.078 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667