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 1uw6_1_G DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.401 176.600 -0.331 0.000 1.382 0 E CA 0.000 56.263 56.400 -0.229 0.000 0.976 0 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 1 F N 2.266 122.249 119.950 0.055 0.000 2.399 1 F HA 0.393 4.920 4.527 -0.000 0.000 0.334 1 F C 0.942 176.736 175.800 -0.011 0.000 1.097 1 F CA -0.681 57.318 58.000 -0.001 0.000 1.076 1 F CB 0.780 39.746 39.000 -0.057 0.000 1.162 1 F HN 0.300 nan 8.300 nan 0.000 0.495 2 D N 0.662 121.155 120.400 0.154 0.000 2.478 2 D HA 0.330 4.970 4.640 -0.000 0.000 0.263 2 D C 0.936 177.244 176.300 0.013 0.000 1.153 2 D CA -0.686 53.357 54.000 0.071 0.000 1.038 2 D CB 0.590 41.412 40.800 0.037 0.000 1.120 2 D HN 0.417 nan 8.370 nan 0.000 0.564 3 R N -0.460 120.033 120.500 -0.012 0.000 2.091 3 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 3 R C 2.137 178.390 176.300 -0.078 0.000 1.136 3 R CA 1.868 57.931 56.100 -0.062 0.000 0.959 3 R CB -0.632 29.648 30.300 -0.033 0.000 0.856 3 R HN 0.598 nan 8.270 nan 0.000 0.437 4 A N 1.360 124.156 122.820 -0.040 0.000 1.908 4 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 4 A C 1.546 179.117 177.584 -0.022 0.000 1.181 4 A CA 1.982 53.999 52.037 -0.032 0.000 0.627 4 A CB -0.451 18.529 19.000 -0.033 0.000 0.818 4 A HN 0.218 nan 8.150 nan 0.000 0.445 5 D N 0.010 120.400 120.400 -0.017 0.000 2.097 5 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 5 D C 1.896 178.122 176.300 -0.123 0.000 0.989 5 D CA 1.329 55.334 54.000 0.008 0.000 0.827 5 D CB -0.423 40.446 40.800 0.116 0.000 0.966 5 D HN 0.531 nan 8.370 nan 0.000 0.456 6 I N 0.583 120.977 120.570 -0.293 0.000 2.163 6 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 6 I C 2.436 178.319 176.117 -0.389 0.000 1.085 6 I CA 0.878 61.821 61.300 -0.596 0.000 1.347 6 I CB -0.197 37.235 38.000 -0.947 0.000 1.044 6 I HN -0.047 nan 8.210 nan 0.000 0.408 7 L N -0.952 120.133 121.223 -0.230 0.000 2.093 7 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 7 L C 2.609 179.446 176.870 -0.055 0.000 1.085 7 L CA 1.192 55.952 54.840 -0.133 0.000 0.755 7 L CB -0.703 41.308 42.059 -0.081 0.000 0.904 7 L HN 0.222 nan 8.230 nan 0.000 0.435 8 Y N 1.346 121.566 120.300 -0.134 0.000 2.097 8 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 8 Y C 2.478 178.314 175.900 -0.108 0.000 1.152 8 Y CA 1.830 59.871 58.100 -0.099 0.000 1.136 8 Y CB -0.266 38.147 38.460 -0.079 0.000 0.975 8 Y HN 0.214 nan 8.280 nan 0.000 0.498 9 N N 0.514 119.116 118.700 -0.165 0.000 2.166 9 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 9 N C 1.979 177.353 175.510 -0.226 0.000 1.019 9 N CA 1.910 54.810 53.050 -0.249 0.000 0.856 9 N CB -0.497 37.853 38.487 -0.227 0.000 0.993 9 N HN 0.469 nan 8.380 nan 0.000 0.426 10 I N 0.674 121.130 120.570 -0.189 0.000 2.179 10 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 10 I C 2.571 178.618 176.117 -0.116 0.000 1.088 10 I CA 0.881 62.109 61.300 -0.121 0.000 1.357 10 I CB -0.140 37.802 38.000 -0.097 0.000 1.051 10 I HN 0.071 nan 8.210 nan 0.000 0.409 11 R N 0.517 120.932 120.500 -0.141 0.000 2.091 11 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 11 R C 2.312 178.510 176.300 -0.169 0.000 1.136 11 R CA 1.431 57.453 56.100 -0.130 0.000 0.959 11 R CB -0.017 30.216 30.300 -0.111 0.000 0.856 11 R HN 0.312 nan 8.270 nan 0.000 0.437 12 Q N -0.858 118.773 119.800 -0.283 0.000 2.245 12 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 12 Q C 1.626 177.529 176.000 -0.162 0.000 0.955 12 Q CA 1.909 57.545 55.803 -0.279 0.000 0.870 12 Q CB 0.547 29.000 28.738 -0.475 0.000 0.945 12 Q HN 0.585 nan 8.270 nan 0.000 0.461 13 T N -3.295 111.179 114.554 -0.133 0.000 2.975 13 T HA 0.100 4.450 4.350 -0.000 0.000 0.257 13 T C 0.792 175.467 174.700 -0.042 0.000 1.003 13 T CA 0.203 62.256 62.100 -0.079 0.000 0.932 13 T CB -0.002 68.822 68.868 -0.073 0.000 1.087 13 T HN 0.144 nan 8.240 nan 0.000 0.512 14 S N 2.472 118.149 115.700 -0.039 0.000 2.599 14 S HA 0.097 4.567 4.470 -0.000 0.000 0.303 14 S C 0.050 174.659 174.600 0.016 0.000 1.267 14 S CA -0.400 57.803 58.200 0.004 0.000 1.055 14 S CB 0.094 63.295 63.200 0.003 0.000 0.790 14 S HN 0.330 nan 8.310 nan 0.000 0.500 15 R N 3.551 124.077 120.500 0.044 0.000 2.494 15 R HA 0.290 4.630 4.340 -0.000 0.000 0.284 15 R C -2.290 174.073 176.300 0.105 0.000 1.525 15 R CA -2.097 54.032 56.100 0.048 0.000 1.460 15 R CB 1.027 31.340 30.300 0.022 0.000 1.134 15 R HN 0.530 nan 8.270 nan 0.000 0.592 16 P HA -0.044 nan 4.420 nan 0.000 0.223 16 P C 0.186 177.640 177.300 0.257 0.000 1.151 16 P CA 0.889 64.095 63.100 0.176 0.000 0.787 16 P CB 0.490 32.240 31.700 0.084 0.000 0.788 17 D N -1.080 119.433 120.400 0.188 0.000 2.339 17 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 17 D C 0.172 176.601 176.300 0.215 0.000 1.050 17 D CA 0.359 54.483 54.000 0.207 0.000 0.856 17 D CB 0.336 41.205 40.800 0.115 0.000 0.922 17 D HN 0.060 nan 8.370 nan 0.000 0.518 18 V N 2.531 122.527 119.914 0.137 0.000 2.328 18 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 18 V C 0.531 176.373 176.094 -0.420 0.000 1.021 18 V CA -0.992 61.275 62.300 -0.056 0.000 0.838 18 V CB 1.862 33.653 31.823 -0.054 0.000 0.999 18 V HN 0.053 nan 8.190 nan 0.000 0.447 19 I N 8.237 128.423 120.570 -0.640 0.000 2.668 19 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 19 I C -1.379 174.216 176.117 -0.870 0.000 1.168 19 I CA -1.242 59.252 61.300 -1.343 0.000 1.424 19 I CB 1.422 38.867 38.000 -0.925 0.000 1.377 19 I HN 0.481 nan 8.210 nan 0.000 0.560 20 P HA 0.069 nan 4.420 nan 0.000 0.225 20 P C -0.197 176.916 177.300 -0.312 0.000 1.768 20 P CA -0.166 62.682 63.100 -0.420 0.000 0.943 20 P CB -0.458 31.096 31.700 -0.243 0.000 1.936 21 T N 1.677 116.044 114.554 -0.312 0.000 2.916 21 T HA 0.136 4.486 4.350 -0.000 0.000 0.303 21 T C 0.086 174.709 174.700 -0.129 0.000 1.025 21 T CA 0.507 62.482 62.100 -0.208 0.000 1.142 21 T CB 0.227 68.977 68.868 -0.195 0.000 0.947 21 T HN 0.284 nan 8.240 nan 0.000 0.544 22 Q N 2.135 121.881 119.800 -0.088 0.000 2.323 22 Q HA 0.552 4.892 4.340 -0.000 0.000 0.271 22 Q C -0.131 175.844 176.000 -0.042 0.000 1.048 22 Q CA -0.957 54.811 55.803 -0.058 0.000 0.792 22 Q CB 1.646 30.358 28.738 -0.044 0.000 1.280 22 Q HN 0.524 nan 8.270 nan 0.000 0.441 23 R N 2.225 122.704 120.500 -0.035 0.000 3.531 23 R HA -0.237 4.103 4.340 -0.000 0.000 0.280 23 R C -0.562 175.724 176.300 -0.023 0.000 1.130 23 R CA 1.338 57.423 56.100 -0.025 0.000 0.757 23 R CB -2.241 28.048 30.300 -0.018 0.000 1.218 23 R HN 1.113 nan 8.270 nan 0.000 0.454 24 D N -3.083 117.299 120.400 -0.030 0.000 3.059 24 D HA -0.270 4.370 4.640 -0.000 0.000 0.213 24 D C -0.466 175.820 176.300 -0.023 0.000 1.144 24 D CA 2.076 56.061 54.000 -0.025 0.000 0.975 24 D CB -0.694 40.099 40.800 -0.012 0.000 1.125 24 D HN 0.681 nan 8.370 nan 0.000 0.412 25 R N 0.627 121.109 120.500 -0.029 0.000 2.459 25 R HA 0.482 4.822 4.340 -0.000 0.000 0.281 25 R C -2.065 174.210 176.300 -0.041 0.000 1.050 25 R CA -1.433 54.652 56.100 -0.024 0.000 1.055 25 R CB 0.654 30.945 30.300 -0.016 0.000 1.045 25 R HN 0.197 nan 8.270 nan 0.000 0.495 26 P HA -0.014 nan 4.420 nan 0.000 0.269 26 P C -0.319 176.957 177.300 -0.040 0.000 1.209 26 P CA -0.122 62.952 63.100 -0.044 0.000 0.776 26 P CB 0.555 32.248 31.700 -0.012 0.000 0.876 27 V N 2.444 122.316 119.914 -0.071 0.000 2.479 27 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 27 V C 1.084 177.215 176.094 0.063 0.000 1.031 27 V CA -0.004 62.281 62.300 -0.025 0.000 1.038 27 V CB -0.099 31.657 31.823 -0.113 0.000 0.981 27 V HN 0.683 nan 8.190 nan 0.000 0.478 28 A N 6.257 129.137 122.820 0.100 0.000 2.310 28 A HA 0.584 4.904 4.320 -0.000 0.000 0.300 28 A C -0.308 177.390 177.584 0.190 0.000 1.269 28 A CA -0.284 51.824 52.037 0.119 0.000 0.909 28 A CB 0.190 19.247 19.000 0.094 0.000 1.144 28 A HN 0.652 nan 8.150 nan 0.000 0.540 29 V N 3.272 123.297 119.914 0.186 0.000 2.398 29 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 29 V C 0.326 176.533 176.094 0.189 0.000 1.026 29 V CA -0.340 62.103 62.300 0.238 0.000 0.868 29 V CB 1.566 33.503 31.823 0.190 0.000 0.982 29 V HN 0.862 nan 8.190 nan 0.000 0.443 30 S N 3.970 119.793 115.700 0.204 0.000 2.508 30 S HA 0.747 5.217 4.470 -0.000 0.000 0.284 30 S C -0.328 174.367 174.600 0.159 0.000 1.192 30 S CA -0.577 57.715 58.200 0.153 0.000 1.070 30 S CB 1.646 64.922 63.200 0.127 0.000 1.004 30 S HN 0.515 nan 8.310 nan 0.000 0.493 31 V N 1.620 121.606 119.914 0.119 0.000 2.789 31 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 31 V C -0.267 175.867 176.094 0.066 0.000 1.073 31 V CA -0.695 61.668 62.300 0.104 0.000 0.921 31 V CB 1.889 33.769 31.823 0.095 0.000 1.009 31 V HN 0.809 nan 8.190 nan 0.000 0.426 32 S N 3.629 119.361 115.700 0.054 0.000 2.543 32 S HA 0.722 5.192 4.470 -0.000 0.000 0.271 32 S C -1.524 173.066 174.600 -0.016 0.000 1.148 32 S CA -0.566 57.647 58.200 0.022 0.000 0.914 32 S CB 1.193 64.425 63.200 0.054 0.000 1.096 32 S HN 0.658 nan 8.310 nan 0.000 0.471 33 L N 4.685 125.826 121.223 -0.138 0.000 2.296 33 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 33 L C -0.256 176.404 176.870 -0.350 0.000 1.023 33 L CA -0.901 53.737 54.840 -0.336 0.000 0.812 33 L CB 1.484 43.035 42.059 -0.848 0.000 1.223 33 L HN 0.493 nan 8.230 nan 0.000 0.421 34 K N 4.288 124.583 120.400 -0.174 0.000 2.316 34 K HA 0.412 4.732 4.320 -0.000 0.000 0.267 34 K C -0.818 175.655 176.600 -0.212 0.000 1.025 34 K CA -0.421 55.800 56.287 -0.109 0.000 0.896 34 K CB 1.178 33.707 32.500 0.049 0.000 1.124 34 K HN 0.221 nan 8.250 nan 0.000 0.451 35 F N 3.015 122.994 119.950 0.049 0.000 2.467 35 F HA 0.099 4.626 4.527 -0.000 0.000 0.362 35 F C 1.686 177.589 175.800 0.172 0.000 1.090 35 F CA -0.361 57.718 58.000 0.131 0.000 1.202 35 F CB 0.511 39.557 39.000 0.077 0.000 1.113 35 F HN 0.351 nan 8.300 nan 0.000 0.541 36 I N 1.078 121.777 120.570 0.215 0.000 3.300 36 I HA 0.123 4.293 4.170 -0.000 0.000 0.279 36 I C 0.433 176.414 176.117 -0.227 0.000 1.172 36 I CA 0.672 61.925 61.300 -0.078 0.000 1.431 36 I CB -0.432 37.410 38.000 -0.265 0.000 1.240 36 I HN 0.470 nan 8.210 nan 0.000 0.453 37 N N 0.209 118.913 118.700 0.007 0.000 2.598 37 N HA 0.462 5.202 4.740 -0.000 0.000 0.263 37 N C -1.515 174.128 175.510 0.220 0.000 1.254 37 N CA -0.340 52.654 53.050 -0.093 0.000 0.863 37 N CB 3.078 41.510 38.487 -0.093 0.000 1.586 37 N HN -0.146 nan 8.380 nan 0.000 0.491 38 I N 2.984 123.701 120.570 0.245 0.000 2.411 38 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 38 I C 1.070 177.287 176.117 0.166 0.000 1.012 38 I CA -0.288 61.071 61.300 0.099 0.000 1.119 38 I CB 1.639 39.534 38.000 -0.174 0.000 1.261 38 I HN 0.432 nan 8.210 nan 0.000 0.448 39 L N 4.392 125.683 121.223 0.114 0.000 2.408 39 L HA 0.366 4.706 4.340 -0.000 0.000 0.215 39 L C 0.648 177.625 176.870 0.178 0.000 1.081 39 L CA 0.495 55.426 54.840 0.153 0.000 0.840 39 L CB 0.290 42.407 42.059 0.097 0.000 1.002 39 L HN 0.579 nan 8.230 nan 0.000 0.468 40 E N -0.177 120.091 120.200 0.114 0.000 2.354 40 E HA 0.470 4.820 4.350 -0.000 0.000 0.283 40 E C -1.843 174.791 176.600 0.057 0.000 0.938 40 E CA -0.347 56.130 56.400 0.129 0.000 0.777 40 E CB 2.956 32.715 29.700 0.097 0.000 1.222 40 E HN -0.262 nan 8.360 nan 0.000 0.423 41 V N 3.762 123.743 119.914 0.111 0.000 2.760 41 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 41 V C -0.925 175.244 176.094 0.124 0.000 1.077 41 V CA -0.855 61.495 62.300 0.082 0.000 0.910 41 V CB 2.133 33.976 31.823 0.034 0.000 1.008 41 V HN 0.626 nan 8.190 nan 0.000 0.424 42 N N 2.972 121.729 118.700 0.096 0.000 2.540 42 N HA 0.277 5.017 4.740 -0.000 0.000 0.275 42 N C 0.488 176.041 175.510 0.071 0.000 1.053 42 N CA -0.289 52.810 53.050 0.083 0.000 0.876 42 N CB 2.258 40.785 38.487 0.067 0.000 1.284 42 N HN 0.821 nan 8.380 nan 0.000 0.518 43 E N 3.299 123.539 120.200 0.066 0.000 2.208 43 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 43 E C 1.383 178.005 176.600 0.037 0.000 0.988 43 E CA 0.608 57.036 56.400 0.046 0.000 0.828 43 E CB 0.356 30.078 29.700 0.038 0.000 0.763 43 E HN 0.575 nan 8.360 nan 0.000 0.478 44 I N 0.873 121.466 120.570 0.039 0.000 2.233 44 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 44 I C 2.625 178.762 176.117 0.033 0.000 1.093 44 I CA 1.678 62.997 61.300 0.032 0.000 1.380 44 I CB -1.593 36.425 38.000 0.030 0.000 1.067 44 I HN 0.209 nan 8.210 nan 0.000 0.413 45 T N -2.484 112.093 114.554 0.038 0.000 3.100 45 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 45 T C 0.766 175.493 174.700 0.045 0.000 1.118 45 T CA -0.109 62.014 62.100 0.038 0.000 1.058 45 T CB -0.310 68.581 68.868 0.038 0.000 0.953 45 T HN 0.231 nan 8.240 nan 0.000 0.515 46 N N 2.109 120.838 118.700 0.049 0.000 2.727 46 N HA -0.125 4.615 4.740 -0.000 0.000 0.251 46 N C -1.006 174.549 175.510 0.074 0.000 1.040 46 N CA 0.824 53.908 53.050 0.058 0.000 0.712 46 N CB -1.146 37.371 38.487 0.050 0.000 0.912 46 N HN 0.767 nan 8.380 nan 0.000 0.545 47 E N -0.711 119.535 120.200 0.077 0.000 2.293 47 E HA 0.658 5.008 4.350 -0.000 0.000 0.270 47 E C -0.355 176.299 176.600 0.090 0.000 0.879 47 E CA -1.020 55.430 56.400 0.084 0.000 0.756 47 E CB 2.445 32.181 29.700 0.061 0.000 1.208 47 E HN 0.126 nan 8.360 nan 0.000 0.428 48 V N -0.828 119.152 119.914 0.110 0.000 2.841 48 V HA 0.572 4.692 4.120 -0.000 0.000 0.310 48 V C -1.096 175.066 176.094 0.113 0.000 1.090 48 V CA -0.912 61.439 62.300 0.085 0.000 0.930 48 V CB 2.085 33.933 31.823 0.041 0.000 1.014 48 V HN 0.594 nan 8.190 nan 0.000 0.425 49 D N 2.542 122.982 120.400 0.067 0.000 2.303 49 D HA 0.711 5.351 4.640 -0.000 0.000 0.236 49 D C -0.801 175.570 176.300 0.118 0.000 1.068 49 D CA 0.034 54.082 54.000 0.080 0.000 0.830 49 D CB 1.840 42.670 40.800 0.050 0.000 1.109 49 D HN 0.613 nan 8.370 nan 0.000 0.496 50 V N 3.061 123.115 119.914 0.233 0.000 2.962 50 V HA 0.500 4.620 4.120 -0.000 0.000 0.313 50 V C -0.286 176.005 176.094 0.329 0.000 1.099 50 V CA -0.886 61.609 62.300 0.325 0.000 0.971 50 V CB 2.388 34.524 31.823 0.522 0.000 1.028 50 V HN 0.329 nan 8.190 nan 0.000 0.430 51 V N 4.263 124.346 119.914 0.281 0.000 2.448 51 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 51 V C -0.764 175.444 176.094 0.190 0.000 1.025 51 V CA -0.455 61.910 62.300 0.107 0.000 0.859 51 V CB 1.248 33.097 31.823 0.043 0.000 0.988 51 V HN 0.811 nan 8.190 nan 0.000 0.431 52 F N 1.592 121.575 119.950 0.056 0.000 2.645 52 F HA 0.796 5.323 4.527 -0.000 0.000 0.310 52 F C -1.622 174.223 175.800 0.076 0.000 1.102 52 F CA -1.541 56.394 58.000 -0.109 0.000 0.952 52 F CB 1.255 40.026 39.000 -0.381 0.000 1.326 52 F HN 0.311 nan 8.300 nan 0.000 0.456 53 W N 2.312 123.629 121.300 0.027 0.000 2.331 53 W HA 0.431 5.091 4.660 -0.000 0.000 0.306 53 W C -0.183 176.384 176.519 0.080 0.000 1.162 53 W CA -0.937 56.383 57.345 -0.041 0.000 1.232 53 W CB 1.118 30.536 29.460 -0.070 0.000 1.235 53 W HN 0.704 nan 8.180 nan 0.000 0.479 54 Q N 3.019 122.976 119.800 0.263 0.000 2.571 54 Q HA 0.076 4.416 4.340 -0.000 0.000 0.222 54 Q C 0.127 176.180 176.000 0.088 0.000 1.167 54 Q CA -0.199 55.742 55.803 0.230 0.000 0.966 54 Q CB 0.452 29.348 28.738 0.265 0.000 1.274 54 Q HN 0.468 nan 8.270 nan 0.000 0.552 55 Q N 2.566 122.433 119.800 0.111 0.000 2.286 55 Q HA 0.102 4.442 4.340 -0.000 0.000 0.265 55 Q C -1.132 174.936 176.000 0.115 0.000 1.080 55 Q CA 0.446 56.301 55.803 0.086 0.000 0.906 55 Q CB 0.596 29.396 28.738 0.105 0.000 1.227 55 Q HN 0.441 nan 8.270 nan 0.000 0.409 56 T N 3.327 117.971 114.554 0.150 0.000 2.824 56 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 56 T C -0.756 174.153 174.700 0.349 0.000 0.993 56 T CA -0.539 61.733 62.100 0.286 0.000 0.967 56 T CB 1.868 70.966 68.868 0.382 0.000 0.960 56 T HN 0.422 nan 8.240 nan 0.000 0.441 57 T N 3.381 118.167 114.554 0.387 0.000 2.916 57 T HA 0.725 5.075 4.350 -0.000 0.000 0.298 57 T C -1.756 173.206 174.700 0.437 0.000 1.031 57 T CA -0.713 61.523 62.100 0.226 0.000 0.993 57 T CB 0.855 69.793 68.868 0.115 0.000 1.045 57 T HN 0.767 nan 8.240 nan 0.000 0.454 58 W N 1.633 123.001 121.300 0.113 0.000 2.982 58 W HA 0.712 5.372 4.660 -0.000 0.000 0.344 58 W C -1.479 175.103 176.519 0.104 0.000 1.215 58 W CA -0.956 56.465 57.345 0.126 0.000 1.182 58 W CB 0.448 30.033 29.460 0.209 0.000 1.437 58 W HN 0.586 nan 8.180 nan 0.000 0.570 59 S N 1.497 117.349 115.700 0.254 0.000 2.454 59 S HA 0.487 4.957 4.470 -0.000 0.000 0.306 59 S C -1.567 173.168 174.600 0.225 0.000 1.100 59 S CA -0.352 57.909 58.200 0.103 0.000 1.087 59 S CB 1.178 64.419 63.200 0.068 0.000 1.019 59 S HN 0.551 nan 8.310 nan 0.000 0.480 60 D N 2.892 123.371 120.400 0.131 0.000 2.421 60 D HA 0.376 5.016 4.640 -0.000 0.000 0.254 60 D C 0.747 177.084 176.300 0.063 0.000 1.238 60 D CA -0.543 53.548 54.000 0.152 0.000 0.919 60 D CB 0.920 41.893 40.800 0.289 0.000 1.152 60 D HN 0.397 nan 8.370 nan 0.000 0.552 61 R N 0.866 121.383 120.500 0.029 0.000 2.235 61 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 61 R C 1.801 178.110 176.300 0.015 0.000 1.059 61 R CA 1.070 57.173 56.100 0.006 0.000 0.997 61 R CB -0.936 29.359 30.300 -0.007 0.000 0.884 61 R HN 0.568 nan 8.270 nan 0.000 0.462 62 T N -2.013 112.556 114.554 0.024 0.000 3.051 62 T HA 0.012 4.362 4.350 -0.000 0.000 0.269 62 T C 1.803 176.535 174.700 0.054 0.000 1.127 62 T CA 0.655 62.772 62.100 0.027 0.000 1.107 62 T CB -0.142 68.735 68.868 0.015 0.000 0.898 62 T HN 0.146 nan 8.240 nan 0.000 0.517 63 L N 0.506 121.778 121.223 0.081 0.000 2.446 63 L HA 0.404 4.744 4.340 -0.000 0.000 0.219 63 L C 1.802 178.804 176.870 0.221 0.000 1.116 63 L CA -0.233 54.690 54.840 0.137 0.000 0.844 63 L CB -0.632 41.517 42.059 0.149 0.000 0.970 63 L HN 0.294 nan 8.230 nan 0.000 0.457 64 A N 0.691 123.574 122.820 0.106 0.000 2.483 64 A HA 0.235 4.555 4.320 -0.000 0.000 0.238 64 A C -0.754 176.932 177.584 0.170 0.000 1.070 64 A CA 0.013 52.064 52.037 0.023 0.000 0.770 64 A CB -0.144 18.822 19.000 -0.057 0.000 1.008 64 A HN 0.411 nan 8.150 nan 0.000 0.497 65 W N 1.230 122.505 121.300 -0.041 0.000 3.062 65 W HA 0.565 5.225 4.660 -0.000 0.000 0.336 65 W C -0.721 175.832 176.519 0.056 0.000 1.224 65 W CA -1.119 56.199 57.345 -0.044 0.000 1.159 65 W CB 0.950 30.306 29.460 -0.173 0.000 1.454 65 W HN 0.526 nan 8.180 nan 0.000 0.569 66 N N 1.532 120.439 118.700 0.345 0.000 2.405 66 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 66 N C 0.259 175.999 175.510 0.384 0.000 1.152 66 N CA 0.538 53.740 53.050 0.253 0.000 0.948 66 N CB 1.164 39.809 38.487 0.263 0.000 1.111 66 N HN 0.586 nan 8.380 nan 0.000 0.485 67 S N 1.180 116.966 115.700 0.144 0.000 2.561 67 S HA 0.033 4.503 4.470 -0.000 0.000 0.245 67 S C 1.361 176.057 174.600 0.159 0.000 1.001 67 S CA -0.079 58.260 58.200 0.231 0.000 1.002 67 S CB -0.401 62.853 63.200 0.089 0.000 0.805 67 S HN 0.459 nan 8.310 nan 0.000 0.458 68 S N 1.068 116.828 115.700 0.100 0.000 2.383 68 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 68 S C 0.649 175.445 174.600 0.326 0.000 1.026 68 S CA 0.721 58.979 58.200 0.096 0.000 0.981 68 S CB -0.650 62.519 63.200 -0.051 0.000 0.818 68 S HN 0.713 nan 8.310 nan 0.000 0.472 69 H N 0.870 119.965 119.070 0.042 0.000 2.534 69 H HA 0.690 5.246 4.556 -0.000 0.000 0.250 69 H C -0.628 174.736 175.328 0.060 0.000 1.256 69 H CA -0.952 55.111 56.048 0.025 0.000 1.000 69 H CB -0.037 29.710 29.762 -0.024 0.000 1.801 69 H HN 0.232 nan 8.280 nan 0.000 0.569 70 S N 0.487 116.336 115.700 0.248 0.000 2.570 70 S HA 0.417 4.887 4.470 -0.000 0.000 0.270 70 S C -2.754 172.020 174.600 0.290 0.000 1.149 70 S CA -1.288 57.081 58.200 0.281 0.000 0.837 70 S CB 2.401 65.873 63.200 0.453 0.000 1.124 70 S HN -0.011 nan 8.310 nan 0.000 0.465 71 P HA 0.060 nan 4.420 nan 0.000 0.263 71 P C 0.016 177.570 177.300 0.422 0.000 1.175 71 P CA 0.287 63.540 63.100 0.256 0.000 0.761 71 P CB 0.300 32.113 31.700 0.189 0.000 0.794 72 D N 1.966 122.538 120.400 0.286 0.000 2.349 72 D HA -0.017 4.623 4.640 -0.000 0.000 0.214 72 D C -0.040 176.392 176.300 0.221 0.000 1.063 72 D CA 0.536 54.662 54.000 0.209 0.000 0.847 72 D CB 0.466 41.286 40.800 0.033 0.000 0.933 72 D HN 0.420 nan 8.370 nan 0.000 0.513 73 Q N -0.058 119.931 119.800 0.316 0.000 2.379 73 Q HA 0.549 4.889 4.340 -0.000 0.000 0.278 73 Q C -1.116 175.036 176.000 0.253 0.000 1.068 73 Q CA -1.083 54.885 55.803 0.275 0.000 0.816 73 Q CB 3.355 32.164 28.738 0.118 0.000 1.387 73 Q HN 0.087 nan 8.270 nan 0.000 0.413 74 V N -2.080 117.963 119.914 0.215 0.000 3.114 74 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 74 V C -0.638 175.488 176.094 0.054 0.000 1.168 74 V CA -0.848 61.502 62.300 0.084 0.000 1.015 74 V CB 2.125 33.939 31.823 -0.015 0.000 1.050 74 V HN 0.682 nan 8.190 nan 0.000 0.433 75 S N 1.396 117.107 115.700 0.019 0.000 2.499 75 S HA 0.776 5.246 4.470 -0.000 0.000 0.279 75 S C -0.365 174.233 174.600 -0.004 0.000 1.219 75 S CA -0.471 57.734 58.200 0.009 0.000 1.062 75 S CB 1.227 64.427 63.200 0.002 0.000 0.978 75 S HN 0.851 nan 8.310 nan 0.000 0.489 76 V N 5.190 125.102 119.914 -0.005 0.000 2.638 76 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 76 V C -2.533 173.544 176.094 -0.027 0.000 1.052 76 V CA -2.387 59.903 62.300 -0.017 0.000 0.885 76 V CB 1.691 33.509 31.823 -0.008 0.000 0.999 76 V HN 0.583 nan 8.190 nan 0.000 0.424 77 P HA 0.121 nan 4.420 nan 0.000 0.264 77 P C 1.165 178.420 177.300 -0.076 0.000 1.183 77 P CA 0.106 63.178 63.100 -0.046 0.000 0.763 77 P CB 0.422 32.101 31.700 -0.035 0.000 0.807 78 I N 1.000 121.486 120.570 -0.140 0.000 2.756 78 I HA -0.190 3.980 4.170 -0.000 0.000 0.262 78 I C 1.585 177.628 176.117 -0.124 0.000 1.225 78 I CA 1.571 62.747 61.300 -0.206 0.000 1.472 78 I CB -0.789 36.934 38.000 -0.461 0.000 1.094 78 I HN 0.217 nan 8.210 nan 0.000 0.454 79 S N 0.221 115.869 115.700 -0.086 0.000 2.474 79 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 79 S C 1.713 176.295 174.600 -0.030 0.000 0.997 79 S CA 1.082 59.249 58.200 -0.054 0.000 0.949 79 S CB -0.560 62.615 63.200 -0.043 0.000 0.766 79 S HN 0.521 nan 8.310 nan 0.000 0.517 80 S N 0.757 116.443 115.700 -0.025 0.000 2.577 80 S HA 0.475 4.945 4.470 -0.000 0.000 0.219 80 S C 0.052 174.669 174.600 0.028 0.000 0.962 80 S CA -0.360 57.836 58.200 -0.006 0.000 0.921 80 S CB -0.141 63.048 63.200 -0.018 0.000 0.789 80 S HN 0.431 nan 8.310 nan 0.000 0.497 81 L N 0.120 121.370 121.223 0.044 0.000 2.388 81 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 81 L C -0.853 176.115 176.870 0.165 0.000 0.998 81 L CA -0.953 53.965 54.840 0.131 0.000 0.817 81 L CB 1.567 43.716 42.059 0.149 0.000 1.338 81 L HN 0.326 nan 8.230 nan 0.000 0.414 82 W N 3.250 124.592 121.300 0.071 0.000 2.210 82 W HA 0.458 5.118 4.660 0.000 0.000 0.330 82 W C -1.054 175.465 176.519 0.000 0.000 1.334 82 W CA 0.123 57.478 57.345 0.018 0.000 1.227 82 W CB 0.732 30.190 29.460 -0.002 0.000 1.178 82 W HN 0.098 nan 8.180 nan 0.000 0.560 83 V N 8.715 128.020 119.914 -1.016 0.000 2.709 83 V HA 0.346 4.466 4.120 -0.000 0.000 0.308 83 V C -1.838 173.125 176.094 -1.885 0.000 1.062 83 V CA -2.188 59.386 62.300 -1.209 0.000 0.901 83 V CB 1.993 33.481 31.823 -0.557 0.000 1.003 83 V HN 0.451 nan 8.190 nan 0.000 0.425 84 P HA 0.095 nan 4.420 nan 0.000 0.264 84 P C -0.419 176.572 177.300 -0.515 0.000 1.193 84 P CA -0.069 62.340 63.100 -1.151 0.000 0.763 84 P CB 0.313 31.615 31.700 -0.663 0.000 0.810 85 D N 3.967 124.238 120.400 -0.214 0.000 2.885 85 D HA 0.014 4.654 4.640 -0.000 0.000 0.234 85 D C -0.027 176.320 176.300 0.078 0.000 1.129 85 D CA 0.017 53.999 54.000 -0.029 0.000 0.991 85 D CB -0.660 40.205 40.800 0.109 0.000 1.137 85 D HN 0.275 nan 8.370 nan 0.000 0.459 86 L N 0.470 121.712 121.223 0.032 0.000 2.416 86 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 86 L C 0.627 177.563 176.870 0.110 0.000 1.161 86 L CA -0.351 54.558 54.840 0.116 0.000 0.845 86 L CB 0.817 42.936 42.059 0.100 0.000 1.119 86 L HN 0.295 nan 8.230 nan 0.000 0.464 87 A N 2.563 125.494 122.820 0.184 0.000 2.449 87 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 87 A C -0.546 177.176 177.584 0.231 0.000 1.048 87 A CA -0.586 51.504 52.037 0.088 0.000 0.708 87 A CB 1.621 20.522 19.000 -0.164 0.000 1.274 87 A HN 0.737 nan 8.150 nan 0.000 0.410 88 A N 1.051 123.997 122.820 0.209 0.000 2.350 88 A HA 0.516 4.836 4.320 -0.000 0.000 0.293 88 A C 0.081 177.856 177.584 0.319 0.000 1.231 88 A CA -0.235 52.004 52.037 0.336 0.000 0.883 88 A CB -0.459 18.830 19.000 0.482 0.000 1.133 88 A HN 0.823 nan 8.150 nan 0.000 0.533 89 Y N 2.013 122.440 120.300 0.211 0.000 2.421 89 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 89 Y C 1.989 177.995 175.900 0.176 0.000 1.136 89 Y CA 1.914 60.146 58.100 0.221 0.000 1.255 89 Y CB -0.001 38.590 38.460 0.218 0.000 0.991 89 Y HN 0.834 nan 8.280 nan 0.000 0.552 90 N N -0.143 118.771 118.700 0.357 0.000 2.238 90 N HA 0.212 4.952 4.740 -0.000 0.000 0.222 90 N C 0.080 175.767 175.510 0.295 0.000 1.133 90 N CA 0.310 53.531 53.050 0.286 0.000 0.854 90 N CB -0.170 38.467 38.487 0.251 0.000 1.041 90 N HN 0.037 nan 8.380 nan 0.000 0.510 91 A N 1.286 124.248 122.820 0.237 0.000 2.477 91 A HA 0.395 4.715 4.320 -0.000 0.000 0.246 91 A C 1.145 178.691 177.584 -0.064 0.000 1.078 91 A CA -0.522 51.502 52.037 -0.021 0.000 0.770 91 A CB -0.117 18.821 19.000 -0.104 0.000 1.011 91 A HN 0.505 nan 8.150 nan 0.000 0.494 92 I N 0.118 120.612 120.570 -0.126 0.000 4.081 92 I HA 0.292 4.462 4.170 -0.000 0.000 0.333 92 I C 0.356 176.406 176.117 -0.111 0.000 1.413 92 I CA 0.214 61.465 61.300 -0.082 0.000 1.110 92 I CB -0.037 37.942 38.000 -0.035 0.000 1.082 92 I HN 0.447 nan 8.210 nan 0.000 0.402 93 S N 0.895 116.495 115.700 -0.166 0.000 2.588 93 S HA 0.543 5.013 4.470 -0.000 0.000 0.275 93 S C -0.498 174.007 174.600 -0.157 0.000 1.130 93 S CA -0.885 57.228 58.200 -0.144 0.000 0.855 93 S CB 1.979 65.096 63.200 -0.138 0.000 1.116 93 S HN 0.385 nan 8.310 nan 0.000 0.472 94 K N 0.258 120.582 120.400 -0.127 0.000 2.202 94 K HA 0.512 4.832 4.320 -0.000 0.000 0.264 94 K C -2.773 173.760 176.600 -0.111 0.000 1.010 94 K CA -1.350 54.863 56.287 -0.124 0.000 0.940 94 K CB -0.532 31.901 32.500 -0.111 0.000 0.983 94 K HN 0.306 nan 8.250 nan 0.000 0.475 95 P HA -0.020 nan 4.420 nan 0.000 0.267 95 P C -1.229 176.027 177.300 -0.074 0.000 1.209 95 P CA 0.113 63.172 63.100 -0.069 0.000 0.763 95 P CB 0.625 32.308 31.700 -0.028 0.000 0.816 96 E N 3.031 123.179 120.200 -0.086 0.000 2.081 96 E HA 0.240 4.590 4.350 -0.000 0.000 0.281 96 E C -0.849 175.702 176.600 -0.082 0.000 0.986 96 E CA -0.701 55.655 56.400 -0.074 0.000 0.796 96 E CB 0.540 30.199 29.700 -0.068 0.000 1.085 96 E HN 0.129 nan 8.360 nan 0.000 0.398 97 V N 7.064 126.942 119.914 -0.061 0.000 2.432 97 V HA 0.051 4.171 4.120 -0.000 0.000 0.271 97 V C 1.132 177.194 176.094 -0.052 0.000 1.046 97 V CA -0.001 62.264 62.300 -0.060 0.000 0.945 97 V CB 1.015 32.828 31.823 -0.017 0.000 0.992 97 V HN 0.799 nan 8.190 nan 0.000 0.471 98 L N 3.888 125.072 121.223 -0.065 0.000 2.567 98 L HA 0.161 4.501 4.340 -0.000 0.000 0.225 98 L C 1.011 177.853 176.870 -0.047 0.000 1.119 98 L CA 0.315 55.126 54.840 -0.047 0.000 0.871 98 L CB -0.057 41.980 42.059 -0.036 0.000 1.036 98 L HN 0.822 nan 8.230 nan 0.000 0.459 99 T N -3.467 111.050 114.554 -0.061 0.000 2.930 99 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 99 T C -2.663 172.017 174.700 -0.033 0.000 1.052 99 T CA -2.146 59.912 62.100 -0.070 0.000 1.017 99 T CB 1.389 70.175 68.868 -0.136 0.000 1.137 99 T HN -0.288 nan 8.240 nan 0.000 0.511 100 P HA 0.126 nan 4.420 nan 0.000 0.262 100 P C -0.445 176.884 177.300 0.048 0.000 1.182 100 P CA -0.010 63.089 63.100 -0.001 0.000 0.761 100 P CB 0.138 31.829 31.700 -0.015 0.000 0.795 101 Q N 2.418 122.257 119.800 0.063 0.000 3.184 101 Q HA 0.239 4.579 4.340 -0.000 0.000 0.288 101 Q C -0.473 175.565 176.000 0.065 0.000 1.412 101 Q CA 0.012 55.891 55.803 0.127 0.000 0.991 101 Q CB -0.334 28.446 28.738 0.069 0.000 1.688 101 Q HN 0.410 nan 8.270 nan 0.000 0.554 102 L N 0.328 121.624 121.223 0.122 0.000 2.365 102 L HA 0.811 5.151 4.340 -0.000 0.000 0.273 102 L C -0.357 176.595 176.870 0.136 0.000 1.000 102 L CA -1.051 53.824 54.840 0.058 0.000 0.819 102 L CB 1.739 43.815 42.059 0.029 0.000 1.284 102 L HN 0.233 nan 8.230 nan 0.000 0.418 103 A N 2.198 125.049 122.820 0.051 0.000 2.320 103 A HA 0.833 5.153 4.320 -0.000 0.000 0.334 103 A C -0.734 176.866 177.584 0.027 0.000 1.147 103 A CA -0.600 51.488 52.037 0.085 0.000 0.820 103 A CB 1.493 20.492 19.000 -0.003 0.000 1.218 103 A HN 0.690 nan 8.150 nan 0.000 0.482 104 R N 0.573 121.078 120.500 0.008 0.000 2.294 104 R HA 0.588 4.928 4.340 -0.000 0.000 0.319 104 R C -1.550 174.731 176.300 -0.031 0.000 0.984 104 R CA -0.065 56.033 56.100 -0.004 0.000 0.861 104 R CB 1.120 31.413 30.300 -0.012 0.000 1.104 104 R HN 0.443 nan 8.270 nan 0.000 0.451 105 V N 5.451 125.383 119.914 0.029 0.000 2.487 105 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 105 V C -0.420 175.746 176.094 0.120 0.000 1.028 105 V CA -0.879 61.452 62.300 0.052 0.000 0.860 105 V CB 1.854 33.759 31.823 0.137 0.000 0.991 105 V HN 0.526 nan 8.190 nan 0.000 0.427 106 V N 3.660 123.554 119.914 -0.034 0.000 2.716 106 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 106 V C 1.536 177.338 176.094 -0.487 0.000 1.053 106 V CA 0.365 62.575 62.300 -0.150 0.000 0.984 106 V CB 1.864 33.600 31.823 -0.144 0.000 1.021 106 V HN 1.057 nan 8.190 nan 0.000 0.467 107 S N 1.219 116.369 115.700 -0.917 0.000 2.465 107 S HA -0.175 4.295 4.470 -0.000 0.000 0.241 107 S C 1.084 175.180 174.600 -0.840 0.000 1.000 107 S CA 1.307 58.468 58.200 -1.732 0.000 0.964 107 S CB -0.488 61.735 63.200 -1.628 0.000 0.763 107 S HN 0.971 nan 8.310 nan 0.000 0.512 108 D N -0.106 120.019 120.400 -0.459 0.000 2.339 108 D HA 0.283 4.923 4.640 -0.000 0.000 0.217 108 D C 1.390 177.581 176.300 -0.182 0.000 1.050 108 D CA 0.557 54.399 54.000 -0.264 0.000 0.856 108 D CB -0.507 40.186 40.800 -0.179 0.000 0.922 108 D HN 0.576 nan 8.370 nan 0.000 0.518 109 G N -0.256 108.428 108.800 -0.193 0.000 2.176 109 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 109 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 109 G C -0.082 174.752 174.900 -0.111 0.000 0.986 109 G CA -0.277 44.766 45.100 -0.094 0.000 0.643 109 G HN 0.284 nan 8.290 nan 0.000 0.522 110 E N 0.429 120.542 120.200 -0.145 0.000 2.384 110 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 110 E C 0.329 176.775 176.600 -0.256 0.000 1.012 110 E CA 0.028 56.321 56.400 -0.179 0.000 0.901 110 E CB 1.791 31.410 29.700 -0.134 0.000 0.967 110 E HN 0.346 nan 8.360 nan 0.000 0.435 111 V N 3.750 123.382 119.914 -0.470 0.000 2.604 111 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 111 V C -0.457 175.289 176.094 -0.580 0.000 1.043 111 V CA -1.034 60.893 62.300 -0.622 0.000 0.888 111 V CB 1.823 32.945 31.823 -1.169 0.000 0.995 111 V HN 0.427 nan 8.190 nan 0.000 0.429 112 L N 4.828 125.859 121.223 -0.319 0.000 2.349 112 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 112 L C -1.480 175.388 176.870 -0.003 0.000 0.996 112 L CA -0.368 54.383 54.840 -0.148 0.000 0.825 112 L CB 1.339 43.354 42.059 -0.072 0.000 1.243 112 L HN 0.668 nan 8.230 nan 0.000 0.412 113 Y N 6.083 126.350 120.300 -0.054 0.000 2.331 113 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 113 Y C -0.917 175.018 175.900 0.059 0.000 0.960 113 Y CA -1.349 56.779 58.100 0.047 0.000 1.130 113 Y CB 1.826 40.414 38.460 0.214 0.000 1.164 113 Y HN 0.733 nan 8.280 nan 0.000 0.458 114 M N 10.403 129.793 119.600 -0.352 0.000 2.400 114 M HA 0.378 4.858 4.480 -0.000 0.000 0.241 114 M C -2.960 173.056 176.300 -0.474 0.000 1.158 114 M CA -1.629 53.467 55.300 -0.340 0.000 0.613 114 M CB 0.820 33.306 32.600 -0.189 0.000 1.615 114 M HN 0.357 nan 8.290 nan 0.000 0.371 115 P HA 0.160 nan 4.420 nan 0.000 0.274 115 P C -0.659 176.480 177.300 -0.269 0.000 1.231 115 P CA -0.111 62.716 63.100 -0.455 0.000 0.790 115 P CB 1.412 32.822 31.700 -0.483 0.000 0.951 116 S N 1.728 117.301 115.700 -0.211 0.000 2.489 116 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 116 S C -0.148 174.350 174.600 -0.171 0.000 1.230 116 S CA -0.607 57.562 58.200 -0.050 0.000 1.053 116 S CB -0.654 62.574 63.200 0.047 0.000 0.955 116 S HN 0.256 nan 8.310 nan 0.000 0.488 117 I N 4.646 124.994 120.570 -0.369 0.000 2.498 117 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 117 I C 0.050 175.881 176.117 -0.477 0.000 1.032 117 I CA -0.723 60.293 61.300 -0.473 0.000 1.073 117 I CB 1.998 39.625 38.000 -0.622 0.000 1.251 117 I HN 0.517 nan 8.210 nan 0.000 0.426 118 R N 5.921 126.282 120.500 -0.231 0.000 2.338 118 R HA 0.590 4.930 4.340 -0.000 0.000 0.317 118 R C -1.172 175.072 176.300 -0.093 0.000 0.968 118 R CA -0.329 55.697 56.100 -0.123 0.000 0.849 118 R CB 1.669 31.932 30.300 -0.062 0.000 1.128 118 R HN 0.729 nan 8.270 nan 0.000 0.448 119 Q N 2.966 122.748 119.800 -0.031 0.000 2.472 119 Q HA 0.358 4.698 4.340 -0.000 0.000 0.281 119 Q C -1.501 174.304 176.000 -0.325 0.000 0.997 119 Q CA -0.859 54.830 55.803 -0.190 0.000 0.828 119 Q CB 2.140 30.747 28.738 -0.219 0.000 1.443 119 Q HN 0.583 nan 8.270 nan 0.000 0.390 120 R N 1.735 121.954 120.500 -0.468 0.000 2.514 120 R HA 0.571 4.911 4.340 -0.000 0.000 0.301 120 R C -1.167 174.805 176.300 -0.546 0.000 0.962 120 R CA -0.327 55.574 56.100 -0.331 0.000 0.882 120 R CB 1.128 31.343 30.300 -0.140 0.000 1.143 120 R HN 0.336 nan 8.270 nan 0.000 0.452 121 F N -0.245 119.739 119.950 0.057 0.000 2.561 121 F HA 0.343 4.870 4.527 -0.000 0.000 0.321 121 F C 0.615 176.442 175.800 0.044 0.000 1.065 121 F CA -0.964 57.069 58.000 0.055 0.000 0.934 121 F CB 2.124 41.160 39.000 0.058 0.000 1.215 121 F HN 0.295 nan 8.300 nan 0.000 0.471 122 S N 2.247 118.085 115.700 0.229 0.000 2.438 122 S HA 0.753 5.223 4.470 -0.000 0.000 0.293 122 S C -0.628 174.064 174.600 0.154 0.000 1.141 122 S CA -0.318 57.973 58.200 0.151 0.000 1.080 122 S CB -0.275 62.993 63.200 0.113 0.000 0.978 122 S HN 0.906 nan 8.310 nan 0.000 0.479 123 c N 2.449 121.121 118.600 0.120 0.000 3.249 123 c HA 0.563 5.133 4.570 -0.000 0.000 0.350 123 c C -0.893 173.239 174.090 0.070 0.000 1.431 123 c CA -1.024 55.358 56.329 0.088 0.000 1.209 123 c CB 0.419 42.976 42.510 0.077 0.000 1.546 123 c HN 0.644 nan 8.230 nan 0.000 0.450 124 D N 0.784 121.213 120.400 0.048 0.000 2.348 124 D HA 0.353 4.993 4.640 -0.000 0.000 0.259 124 D C 0.861 177.176 176.300 0.025 0.000 1.296 124 D CA 0.206 54.222 54.000 0.028 0.000 0.931 124 D CB 1.003 41.807 40.800 0.007 0.000 1.067 124 D HN 0.460 nan 8.370 nan 0.000 0.503 125 V N 2.653 122.582 119.914 0.026 0.000 3.650 125 V HA -0.028 4.092 4.120 -0.000 0.000 0.271 125 V C 1.045 177.106 176.094 -0.056 0.000 1.281 125 V CA 0.292 62.595 62.300 0.006 0.000 1.120 125 V CB -0.630 31.227 31.823 0.057 0.000 0.856 125 V HN 0.611 nan 8.190 nan 0.000 0.443 126 S N 1.149 116.824 115.700 -0.041 0.000 2.558 126 S HA 0.381 4.851 4.470 -0.000 0.000 0.288 126 S C 1.363 175.910 174.600 -0.088 0.000 1.318 126 S CA 0.458 58.629 58.200 -0.048 0.000 1.056 126 S CB 0.756 63.938 63.200 -0.029 0.000 0.853 126 S HN 1.286 nan 8.310 nan 0.000 0.505 127 G N 1.102 109.854 108.800 -0.081 0.000 2.179 127 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 127 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 127 G C 0.638 175.450 174.900 -0.147 0.000 0.977 127 G CA 0.219 45.260 45.100 -0.099 0.000 0.641 127 G HN 1.388 nan 8.290 nan 0.000 0.533 128 V N 0.567 120.371 119.914 -0.183 0.000 2.453 128 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 128 V C 2.035 178.071 176.094 -0.097 0.000 1.068 128 V CA 3.227 65.375 62.300 -0.253 0.000 1.070 128 V CB 0.011 31.702 31.823 -0.220 0.000 0.664 128 V HN 0.538 nan 8.190 nan 0.000 0.461 129 D N -0.761 119.613 120.400 -0.042 0.000 2.340 129 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 129 D C 0.871 177.155 176.300 -0.028 0.000 1.081 129 D CA 0.674 54.667 54.000 -0.011 0.000 0.842 129 D CB 0.018 40.824 40.800 0.009 0.000 0.934 129 D HN 0.692 nan 8.370 nan 0.000 0.511 130 T N -3.323 111.203 114.554 -0.048 0.000 2.880 130 T HA 0.288 4.638 4.350 -0.000 0.000 0.279 130 T C 1.224 175.895 174.700 -0.049 0.000 0.990 130 T CA -0.620 61.453 62.100 -0.044 0.000 0.938 130 T CB 1.400 70.239 68.868 -0.048 0.000 1.206 130 T HN -0.159 nan 8.240 nan 0.000 0.573 131 E N 0.170 120.345 120.200 -0.041 0.000 2.047 131 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 131 E C 2.305 178.875 176.600 -0.050 0.000 0.987 131 E CA 1.325 57.702 56.400 -0.039 0.000 0.799 131 E CB -0.418 29.264 29.700 -0.030 0.000 0.752 131 E HN 0.626 nan 8.360 nan 0.000 0.449 132 S N -0.208 115.459 115.700 -0.056 0.000 2.447 132 S HA 0.099 4.569 4.470 -0.000 0.000 0.233 132 S C 0.908 175.453 174.600 -0.091 0.000 1.006 132 S CA 0.531 58.693 58.200 -0.063 0.000 0.957 132 S CB -0.457 62.709 63.200 -0.057 0.000 0.773 132 S HN 0.613 nan 8.310 nan 0.000 0.507 133 G N 0.924 109.653 108.800 -0.117 0.000 2.796 133 G HA2 0.097 4.057 3.960 -0.000 0.000 0.226 133 G HA3 0.097 4.057 3.960 -0.000 0.000 0.226 133 G C -0.276 174.474 174.900 -0.250 0.000 1.381 133 G CA -0.691 44.290 45.100 -0.197 0.000 0.867 133 G HN 0.847 nan 8.290 nan 0.000 0.552 134 A N -1.044 121.507 122.820 -0.449 0.000 2.269 134 A HA 0.907 5.227 4.320 -0.000 0.000 0.319 134 A C 0.392 177.811 177.584 -0.274 0.000 1.110 134 A CA 0.612 52.407 52.037 -0.404 0.000 0.847 134 A CB 1.280 19.927 19.000 -0.588 0.000 1.161 134 A HN 1.663 nan 8.150 nan 0.000 0.497 135 T N 0.932 115.415 114.554 -0.119 0.000 2.892 135 T HA 0.333 4.683 4.350 -0.000 0.000 0.311 135 T C -0.777 173.931 174.700 0.013 0.000 1.033 135 T CA -0.223 61.858 62.100 -0.031 0.000 0.991 135 T CB 0.441 69.282 68.868 -0.044 0.000 0.981 135 T HN 0.768 nan 8.240 nan 0.000 0.457 136 c N 4.916 123.559 118.600 0.072 0.000 2.325 136 c HA 0.666 5.236 4.570 -0.000 0.000 0.347 136 c C 0.587 174.639 174.090 -0.065 0.000 1.263 136 c CA -0.728 55.617 56.329 0.026 0.000 1.806 136 c CB -0.668 41.864 42.510 0.037 0.000 2.405 136 c HN 0.969 nan 8.230 nan 0.000 0.537 137 R N 5.538 126.006 120.500 -0.053 0.000 2.294 137 R HA 0.713 5.053 4.340 -0.000 0.000 0.319 137 R C -1.181 175.058 176.300 -0.103 0.000 0.984 137 R CA -0.414 55.645 56.100 -0.068 0.000 0.861 137 R CB 0.604 30.885 30.300 -0.032 0.000 1.104 137 R HN 0.827 nan 8.270 nan 0.000 0.451 138 I N 4.373 124.848 120.570 -0.158 0.000 2.389 138 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 138 I C -0.394 175.670 176.117 -0.089 0.000 0.999 138 I CA -0.682 60.482 61.300 -0.227 0.000 1.129 138 I CB 1.863 39.542 38.000 -0.534 0.000 1.288 138 I HN 0.516 nan 8.210 nan 0.000 0.444 139 K N 7.869 128.277 120.400 0.015 0.000 2.265 139 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 139 K C -1.391 175.303 176.600 0.157 0.000 0.994 139 K CA -0.376 55.936 56.287 0.042 0.000 0.860 139 K CB 1.106 33.606 32.500 0.000 0.000 1.099 139 K HN 0.589 nan 8.250 nan 0.000 0.448 140 I N 3.335 123.981 120.570 0.127 0.000 2.466 140 I HA 0.512 4.682 4.170 -0.000 0.000 0.289 140 I C -0.032 176.224 176.117 0.231 0.000 1.026 140 I CA -0.589 60.843 61.300 0.219 0.000 1.078 140 I CB 2.276 40.355 38.000 0.133 0.000 1.249 140 I HN 0.871 nan 8.210 nan 0.000 0.429 141 G N 2.634 111.662 108.800 0.381 0.000 2.649 141 G HA2 0.375 4.335 3.960 -0.000 0.000 0.290 141 G HA3 0.375 4.335 3.960 -0.000 0.000 0.290 141 G C -1.396 173.742 174.900 0.397 0.000 1.426 141 G CA -0.559 44.754 45.100 0.355 0.000 0.794 141 G HN 0.446 nan 8.290 nan 0.000 0.483 142 S N -0.239 115.670 115.700 0.347 0.000 2.537 142 S HA 0.042 4.512 4.470 -0.000 0.000 0.286 142 S C 1.120 175.933 174.600 0.356 0.000 1.299 142 S CA -0.174 58.235 58.200 0.347 0.000 1.067 142 S CB 0.131 63.554 63.200 0.371 0.000 0.864 142 S HN 0.562 nan 8.310 nan 0.000 0.494 143 W N 3.844 125.178 121.300 0.057 0.000 2.358 143 W HA -0.129 4.531 4.660 0.000 0.000 0.303 143 W C 1.709 178.157 176.519 -0.118 0.000 1.208 143 W CA 1.704 58.987 57.345 -0.103 0.000 1.274 143 W CB -0.249 29.125 29.460 -0.145 0.000 1.138 143 W HN 0.905 nan 8.180 nan 0.000 0.515 144 T N -4.083 110.475 114.554 0.006 0.000 3.058 144 T HA 0.172 4.522 4.350 -0.000 0.000 0.278 144 T C -0.068 174.613 174.700 -0.033 0.000 0.974 144 T CA -0.239 61.802 62.100 -0.099 0.000 0.893 144 T CB -0.421 68.357 68.868 -0.150 0.000 1.138 144 T HN -0.059 nan 8.240 nan 0.000 0.529 145 H N 2.876 122.116 119.070 0.282 0.000 2.541 145 H HA 0.381 4.937 4.556 -0.000 0.000 0.316 145 H C 0.267 175.648 175.328 0.089 0.000 1.043 145 H CA -0.579 55.548 56.048 0.131 0.000 1.232 145 H CB 0.960 30.765 29.762 0.072 0.000 1.406 145 H HN 0.631 nan 8.280 nan 0.000 0.469 146 H N -0.032 119.002 119.070 -0.059 0.000 2.408 146 H HA 0.051 4.607 4.556 -0.000 0.000 0.352 146 H C 1.449 176.681 175.328 -0.159 0.000 1.607 146 H CA -0.055 55.679 56.048 -0.524 0.000 1.445 146 H CB 0.456 29.753 29.762 -0.775 0.000 1.664 146 H HN 0.456 nan 8.280 nan 0.000 0.605 147 S N -0.549 115.187 115.700 0.059 0.000 2.419 147 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 147 S C 1.618 176.263 174.600 0.075 0.000 1.016 147 S CA 0.947 59.186 58.200 0.065 0.000 0.974 147 S CB -0.380 62.844 63.200 0.041 0.000 0.786 147 S HN 0.672 nan 8.310 nan 0.000 0.492 148 R N 0.655 121.264 120.500 0.182 0.000 2.299 148 R HA 0.213 4.553 4.340 -0.000 0.000 0.197 148 R C 1.756 178.018 176.300 -0.062 0.000 0.971 148 R CA 0.970 57.121 56.100 0.086 0.000 1.030 148 R CB -0.011 30.404 30.300 0.192 0.000 0.932 148 R HN 0.655 nan 8.270 nan 0.000 0.477 149 E N -0.152 119.930 120.200 -0.196 0.000 2.288 149 E HA 0.206 4.556 4.350 -0.000 0.000 0.200 149 E C 0.149 176.668 176.600 -0.134 0.000 0.880 149 E CA 0.316 56.595 56.400 -0.202 0.000 0.971 149 E CB 0.819 30.368 29.700 -0.252 0.000 0.954 149 E HN 0.066 nan 8.360 nan 0.000 0.489 150 I N 1.847 122.389 120.570 -0.046 0.000 2.466 150 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 150 I C -0.630 175.527 176.117 0.066 0.000 1.026 150 I CA -0.719 60.600 61.300 0.031 0.000 1.078 150 I CB 2.059 40.124 38.000 0.109 0.000 1.249 150 I HN -0.025 nan 8.210 nan 0.000 0.429 151 S N 5.614 121.354 115.700 0.067 0.000 2.565 151 S HA 0.781 5.251 4.470 -0.000 0.000 0.290 151 S C -0.399 174.260 174.600 0.099 0.000 1.150 151 S CA -0.758 57.489 58.200 0.078 0.000 1.058 151 S CB 2.064 65.299 63.200 0.059 0.000 1.032 151 S HN 0.479 nan 8.310 nan 0.000 0.510 152 V N -1.034 118.940 119.914 0.100 0.000 2.540 152 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 152 V C -1.318 174.827 176.094 0.085 0.000 1.035 152 V CA -0.611 61.752 62.300 0.105 0.000 0.873 152 V CB 1.567 33.462 31.823 0.119 0.000 0.992 152 V HN 0.914 nan 8.190 nan 0.000 0.428 153 D N 4.470 124.921 120.400 0.086 0.000 2.671 153 D HA 0.496 5.136 4.640 -0.000 0.000 0.232 153 D C -3.041 173.299 176.300 0.067 0.000 1.114 153 D CA -1.271 52.771 54.000 0.069 0.000 0.858 153 D CB 2.974 43.814 40.800 0.067 0.000 1.544 153 D HN 0.405 nan 8.370 nan 0.000 0.471 154 P HA 0.047 nan 4.420 nan 0.000 0.267 154 P C -0.241 177.091 177.300 0.054 0.000 1.205 154 P CA 0.063 63.191 63.100 0.047 0.000 0.765 154 P CB 0.218 31.939 31.700 0.035 0.000 0.828 155 T N 2.709 117.299 114.554 0.060 0.000 2.905 155 T HA 0.099 4.449 4.350 -0.000 0.000 0.299 155 T C 0.439 175.170 174.700 0.051 0.000 1.024 155 T CA 0.298 62.435 62.100 0.062 0.000 1.151 155 T CB -0.616 68.293 68.868 0.068 0.000 0.987 155 T HN 0.425 nan 8.240 nan 0.000 0.535 156 T N 2.745 117.327 114.554 0.048 0.000 2.723 156 T HA 0.568 4.918 4.350 -0.000 0.000 0.297 156 T C -0.250 174.474 174.700 0.040 0.000 0.925 156 T CA -0.798 61.325 62.100 0.039 0.000 1.030 156 T CB 0.549 69.438 68.868 0.035 0.000 0.905 156 T HN 0.717 nan 8.240 nan 0.000 0.502 157 E N 2.584 122.807 120.200 0.038 0.000 2.401 157 E HA 0.167 4.517 4.350 -0.000 0.000 0.283 157 E C -1.304 175.318 176.600 0.037 0.000 1.053 157 E CA -0.819 55.606 56.400 0.043 0.000 0.842 157 E CB 1.211 30.945 29.700 0.055 0.000 1.222 157 E HN 0.854 nan 8.360 nan 0.000 0.429 158 N N 1.582 120.303 118.700 0.035 0.000 2.723 158 N HA 0.188 4.928 4.740 -0.000 0.000 0.290 158 N C -1.008 174.518 175.510 0.025 0.000 1.882 158 N CA -0.458 52.608 53.050 0.027 0.000 0.851 158 N CB 1.139 39.638 38.487 0.019 0.000 1.234 158 N HN 0.224 nan 8.380 nan 0.000 0.491 159 S N -0.615 115.104 115.700 0.033 0.000 2.578 159 S HA 0.299 4.769 4.470 -0.000 0.000 0.301 159 S C -0.300 174.301 174.600 0.000 0.000 1.091 159 S CA -0.720 57.493 58.200 0.022 0.000 1.032 159 S CB 2.148 65.380 63.200 0.052 0.000 1.064 159 S HN 0.206 nan 8.310 nan 0.000 0.508 160 D N 0.267 120.645 120.400 -0.037 0.000 2.406 160 D HA 0.092 4.732 4.640 -0.000 0.000 0.234 160 D C 0.419 176.694 176.300 -0.042 0.000 1.196 160 D CA 0.401 54.370 54.000 -0.051 0.000 0.881 160 D CB 0.489 41.240 40.800 -0.082 0.000 1.205 160 D HN 0.519 nan 8.370 nan 0.000 0.453 161 D N -0.249 120.131 120.400 -0.032 0.000 2.149 161 D HA -0.054 4.586 4.640 -0.000 0.000 0.206 161 D C 1.411 177.696 176.300 -0.024 0.000 0.967 161 D CA 0.708 54.699 54.000 -0.015 0.000 0.848 161 D CB -0.220 40.562 40.800 -0.031 0.000 0.998 161 D HN 0.153 nan 8.370 nan 0.000 0.474 162 S N 0.518 116.189 115.700 -0.047 0.000 2.720 162 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 162 S C 1.460 176.045 174.600 -0.025 0.000 0.958 162 S CA 0.021 58.217 58.200 -0.006 0.000 0.943 162 S CB 0.023 63.219 63.200 -0.008 0.000 0.779 162 S HN 0.206 nan 8.310 nan 0.000 0.526 163 E N 0.299 120.416 120.200 -0.140 0.000 2.012 163 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 163 E C 0.201 176.488 176.600 -0.521 0.000 1.007 163 E CA 1.485 57.637 56.400 -0.414 0.000 0.816 163 E CB -0.009 29.314 29.700 -0.629 0.000 0.762 163 E HN 0.665 nan 8.360 nan 0.000 0.451 164 Y N -1.362 118.918 120.300 -0.033 0.000 2.636 164 Y HA 0.219 4.769 4.550 -0.000 0.000 0.260 164 Y C -0.304 175.528 175.900 -0.113 0.000 1.177 164 Y CA -0.746 57.275 58.100 -0.132 0.000 1.209 164 Y CB 0.085 38.312 38.460 -0.388 0.000 1.166 164 Y HN -0.016 nan 8.280 nan 0.000 0.531 165 F N 1.480 121.398 119.950 -0.053 0.000 2.495 165 F HA 0.253 4.780 4.527 -0.000 0.000 0.365 165 F C 0.982 176.765 175.800 -0.029 0.000 1.090 165 F CA -0.657 57.326 58.000 -0.028 0.000 1.235 165 F CB 0.694 39.691 39.000 -0.006 0.000 1.119 165 F HN -0.098 nan 8.300 nan 0.000 0.562 166 S N 5.129 120.427 115.700 -0.671 0.000 2.525 166 S HA -0.013 4.457 4.470 -0.000 0.000 0.285 166 S C 1.119 175.512 174.600 -0.344 0.000 1.283 166 S CA -0.152 57.795 58.200 -0.422 0.000 1.072 166 S CB 0.381 63.364 63.200 -0.362 0.000 0.867 166 S HN 0.843 nan 8.310 nan 0.000 0.492 167 Q N 3.854 123.447 119.800 -0.345 0.000 2.500 167 Q HA -0.096 4.244 4.340 -0.000 0.000 0.213 167 Q C 0.090 175.841 176.000 -0.415 0.000 0.974 167 Q CA 1.354 56.928 55.803 -0.381 0.000 0.918 167 Q CB -0.273 28.158 28.738 -0.512 0.000 0.980 167 Q HN 0.920 nan 8.270 nan 0.000 0.505 168 Y N 0.379 120.651 120.300 -0.047 0.000 2.449 168 Y HA 0.289 4.839 4.550 -0.000 0.000 0.254 168 Y C 1.083 176.963 175.900 -0.033 0.000 1.140 168 Y CA -0.565 57.516 58.100 -0.032 0.000 1.272 168 Y CB 0.442 38.883 38.460 -0.032 0.000 1.114 168 Y HN 0.035 nan 8.280 nan 0.000 0.525 169 S N 0.665 116.389 115.700 0.041 0.000 2.566 169 S HA -0.001 4.469 4.470 -0.000 0.000 0.280 169 S C 1.568 176.221 174.600 0.088 0.000 1.343 169 S CA -0.248 57.997 58.200 0.076 0.000 1.036 169 S CB 0.734 63.963 63.200 0.047 0.000 0.866 169 S HN 0.456 nan 8.310 nan 0.000 0.526 170 R N 1.121 121.629 120.500 0.013 0.000 2.240 170 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 170 R C -0.374 175.654 176.300 -0.453 0.000 1.011 170 R CA 0.573 56.512 56.100 -0.269 0.000 1.007 170 R CB 0.072 30.072 30.300 -0.500 0.000 0.911 170 R HN 0.555 nan 8.270 nan 0.000 0.468 171 F N 0.295 120.384 119.950 0.232 0.000 2.497 171 F HA 0.279 4.806 4.527 -0.000 0.000 0.331 171 F C 0.181 176.159 175.800 0.296 0.000 1.060 171 F CA -1.073 57.089 58.000 0.270 0.000 0.989 171 F CB 1.144 40.362 39.000 0.364 0.000 1.245 171 F HN -0.088 nan 8.300 nan 0.000 0.486 172 E N 0.431 120.831 120.200 0.333 0.000 2.317 172 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 172 E C -1.552 175.016 176.600 -0.054 0.000 0.885 172 E CA -0.804 55.671 56.400 0.125 0.000 0.760 172 E CB 2.478 32.231 29.700 0.089 0.000 1.227 172 E HN 0.492 nan 8.360 nan 0.000 0.434 173 I N 3.176 123.564 120.570 -0.304 0.000 2.342 173 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 173 I C 0.852 176.882 176.117 -0.144 0.000 1.010 173 I CA -0.433 60.685 61.300 -0.302 0.000 1.308 173 I CB 0.931 38.616 38.000 -0.526 0.000 1.400 173 I HN 0.584 nan 8.210 nan 0.000 0.488 174 L N 4.018 125.185 121.223 -0.092 0.000 2.253 174 L HA 0.261 4.601 4.340 -0.000 0.000 0.205 174 L C 0.161 176.991 176.870 -0.066 0.000 1.078 174 L CA 0.737 55.538 54.840 -0.066 0.000 0.805 174 L CB 0.019 42.047 42.059 -0.053 0.000 0.963 174 L HN 0.605 nan 8.230 nan 0.000 0.459 175 D N -1.550 118.804 120.400 -0.077 0.000 2.706 175 D HA 0.351 4.991 4.640 -0.000 0.000 0.227 175 D C -1.544 174.714 176.300 -0.070 0.000 1.233 175 D CA -0.121 53.842 54.000 -0.061 0.000 0.768 175 D CB 2.805 43.578 40.800 -0.045 0.000 1.490 175 D HN -0.342 nan 8.370 nan 0.000 0.458 176 V N 2.035 121.926 119.914 -0.038 0.000 2.483 176 V HA 0.658 4.778 4.120 -0.000 0.000 0.297 176 V C 0.008 176.105 176.094 0.006 0.000 1.027 176 V CA -0.621 61.673 62.300 -0.010 0.000 0.855 176 V CB 1.627 33.489 31.823 0.065 0.000 0.995 176 V HN 0.705 nan 8.190 nan 0.000 0.424 177 T N 1.973 116.527 114.554 -0.000 0.000 2.863 177 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 177 T C -0.829 173.875 174.700 0.007 0.000 1.009 177 T CA -0.906 61.195 62.100 0.003 0.000 0.989 177 T CB 2.134 70.997 68.868 -0.008 0.000 1.004 177 T HN 0.555 nan 8.240 nan 0.000 0.455 178 Q N 1.427 121.233 119.800 0.010 0.000 2.306 178 Q HA 0.584 4.924 4.340 -0.000 0.000 0.265 178 Q C -0.988 175.015 176.000 0.005 0.000 1.022 178 Q CA -1.032 54.776 55.803 0.009 0.000 0.853 178 Q CB 2.783 31.531 28.738 0.017 0.000 1.327 178 Q HN 0.702 nan 8.270 nan 0.000 0.449 179 K N 1.867 122.268 120.400 0.002 0.000 2.588 179 K HA 0.211 4.531 4.320 -0.000 0.000 0.250 179 K C -1.421 175.181 176.600 0.003 0.000 0.972 179 K CA -0.460 55.827 56.287 0.001 0.000 0.821 179 K CB 1.526 34.022 32.500 -0.006 0.000 1.249 179 K HN 0.582 nan 8.250 nan 0.000 0.442 180 K N 2.886 123.291 120.400 0.008 0.000 2.172 180 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 180 K C -0.384 176.218 176.600 0.004 0.000 1.013 180 K CA -0.729 55.566 56.287 0.013 0.000 0.913 180 K CB 1.089 33.603 32.500 0.024 0.000 1.055 180 K HN 0.408 nan 8.250 nan 0.000 0.461 181 N N 0.671 119.372 118.700 0.001 0.000 2.577 181 N HA 0.251 4.991 4.740 -0.000 0.000 0.285 181 N C -1.334 174.178 175.510 0.003 0.000 1.309 181 N CA -0.931 52.113 53.050 -0.010 0.000 0.798 181 N CB 2.113 40.582 38.487 -0.030 0.000 1.463 181 N HN 0.561 nan 8.380 nan 0.000 0.518 182 S N 0.671 116.365 115.700 -0.009 0.000 2.776 182 S HA 0.474 4.944 4.470 -0.000 0.000 0.284 182 S C -1.325 173.255 174.600 -0.034 0.000 1.160 182 S CA -0.529 57.674 58.200 0.005 0.000 1.051 182 S CB 0.182 63.383 63.200 0.002 0.000 1.037 182 S HN 0.284 nan 8.310 nan 0.000 0.485 183 V N 3.751 123.643 119.914 -0.037 0.000 2.769 183 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 183 V C -0.054 175.902 176.094 -0.230 0.000 1.061 183 V CA -0.797 61.380 62.300 -0.204 0.000 0.931 183 V CB 2.185 33.769 31.823 -0.398 0.000 1.010 183 V HN 0.799 nan 8.190 nan 0.000 0.433 184 T N 3.285 117.660 114.554 -0.299 0.000 2.758 184 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 184 T C -0.876 173.600 174.700 -0.373 0.000 0.981 184 T CA -0.190 61.790 62.100 -0.201 0.000 0.965 184 T CB 0.443 69.265 68.868 -0.075 0.000 0.927 184 T HN 0.415 nan 8.240 nan 0.000 0.448 185 Y N 0.808 121.158 120.300 0.083 0.000 2.352 185 Y HA 0.296 4.846 4.550 -0.000 0.000 0.326 185 Y C 1.918 177.830 175.900 0.020 0.000 1.166 185 Y CA -0.754 57.361 58.100 0.025 0.000 1.182 185 Y CB 1.078 39.511 38.460 -0.044 0.000 1.216 185 Y HN 0.592 nan 8.280 nan 0.000 0.474 186 S N 0.523 116.309 115.700 0.144 0.000 2.440 186 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 186 S C 2.013 176.658 174.600 0.075 0.000 1.010 186 S CA 1.484 59.732 58.200 0.080 0.000 0.972 186 S CB -0.559 62.679 63.200 0.062 0.000 0.774 186 S HN 0.971 nan 8.310 nan 0.000 0.501 187 C N 0.284 119.638 119.300 0.089 0.000 2.422 187 C HA 0.138 4.598 4.460 -0.000 0.000 0.279 187 C C 1.074 176.100 174.990 0.059 0.000 1.305 187 C CA -1.015 58.032 59.018 0.047 0.000 1.757 187 C CB -1.733 26.002 27.740 -0.008 0.000 1.962 187 C HN 0.554 nan 8.230 nan 0.000 0.499 188 C N -0.749 118.615 119.300 0.107 0.000 3.086 188 C HA 0.534 4.994 4.460 -0.000 0.000 0.311 188 C C -1.509 173.547 174.990 0.109 0.000 1.260 188 C CA -0.545 58.548 59.018 0.124 0.000 1.426 188 C CB 1.279 29.147 27.740 0.214 0.000 1.826 188 C HN 0.252 nan 8.230 nan 0.000 0.474 189 P HA 0.040 nan 4.420 nan 0.000 0.226 189 P C 0.144 177.415 177.300 -0.049 0.000 1.161 189 P CA 1.209 64.307 63.100 -0.004 0.000 0.804 189 P CB 0.355 32.036 31.700 -0.032 0.000 0.829 190 E N 0.322 120.459 120.200 -0.104 0.000 2.314 190 E HA 0.471 4.821 4.350 -0.000 0.000 0.262 190 E C -0.010 176.492 176.600 -0.163 0.000 1.093 190 E CA -0.675 55.573 56.400 -0.253 0.000 0.908 190 E CB 0.994 30.314 29.700 -0.634 0.000 1.091 190 E HN -0.003 nan 8.360 nan 0.000 0.425 191 A N 1.522 124.232 122.820 -0.183 0.000 2.310 191 A HA 0.463 4.783 4.320 -0.000 0.000 0.299 191 A C -1.207 176.281 177.584 -0.160 0.000 1.147 191 A CA -0.354 51.639 52.037 -0.074 0.000 0.818 191 A CB 0.145 19.117 19.000 -0.047 0.000 1.096 191 A HN 0.483 nan 8.150 nan 0.000 0.495 192 Y N 0.695 121.079 120.300 0.139 0.000 2.352 192 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 192 Y C 0.532 176.513 175.900 0.135 0.000 0.992 192 Y CA -0.415 57.802 58.100 0.194 0.000 1.100 192 Y CB 1.591 40.232 38.460 0.302 0.000 1.192 192 Y HN 0.689 nan 8.280 nan 0.000 0.458 193 E N 2.381 122.728 120.200 0.245 0.000 2.301 193 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 193 E C -1.218 175.476 176.600 0.157 0.000 1.030 193 E CA -0.572 55.921 56.400 0.155 0.000 0.852 193 E CB 1.105 30.874 29.700 0.115 0.000 1.060 193 E HN 0.682 nan 8.360 nan 0.000 0.401 194 D N -0.765 119.685 120.400 0.083 0.000 2.581 194 D HA 0.407 5.047 4.640 -0.000 0.000 0.232 194 D C -1.285 175.036 176.300 0.036 0.000 1.143 194 D CA -0.776 53.256 54.000 0.053 0.000 0.881 194 D CB 1.210 41.974 40.800 -0.059 0.000 1.500 194 D HN 0.100 nan 8.370 nan 0.000 0.458 195 V N 0.584 120.523 119.914 0.041 0.000 2.435 195 V HA 0.359 4.479 4.120 -0.000 0.000 0.290 195 V C -0.206 175.888 176.094 0.001 0.000 1.030 195 V CA -0.716 61.598 62.300 0.023 0.000 0.881 195 V CB 1.362 33.205 31.823 0.034 0.000 0.983 195 V HN 0.550 nan 8.190 nan 0.000 0.445 196 E N 3.035 123.228 120.200 -0.011 0.000 2.115 196 E HA 0.452 4.802 4.350 -0.000 0.000 0.282 196 E C -1.175 175.410 176.600 -0.024 0.000 0.987 196 E CA -0.383 56.002 56.400 -0.024 0.000 0.797 196 E CB 1.947 31.631 29.700 -0.026 0.000 1.086 196 E HN 0.470 nan 8.360 nan 0.000 0.397 197 V N 3.268 123.158 119.914 -0.041 0.000 2.347 197 V HA 0.164 4.284 4.120 -0.000 0.000 0.280 197 V C -0.146 175.925 176.094 -0.037 0.000 1.021 197 V CA -0.556 61.731 62.300 -0.023 0.000 0.847 197 V CB 1.463 33.273 31.823 -0.020 0.000 0.990 197 V HN 0.578 nan 8.190 nan 0.000 0.444 198 S N 5.823 121.504 115.700 -0.031 0.000 2.410 198 S HA 0.483 4.953 4.470 -0.000 0.000 0.304 198 S C -0.391 174.157 174.600 -0.087 0.000 1.095 198 S CA -0.329 57.838 58.200 -0.055 0.000 1.089 198 S CB 0.825 64.002 63.200 -0.038 0.000 0.968 198 S HN 0.574 nan 8.310 nan 0.000 0.480 199 L N 5.211 126.334 121.223 -0.166 0.000 2.255 199 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 199 L C -0.024 176.805 176.870 -0.068 0.000 1.046 199 L CA -0.023 54.640 54.840 -0.294 0.000 0.816 199 L CB 0.340 41.960 42.059 -0.731 0.000 1.197 199 L HN 0.605 nan 8.230 nan 0.000 0.427 200 N N 5.504 124.169 118.700 -0.058 0.000 2.439 200 N HA 0.435 5.175 4.740 -0.000 0.000 0.249 200 N C -1.447 174.085 175.510 0.037 0.000 1.003 200 N CA -0.428 52.614 53.050 -0.013 0.000 0.942 200 N CB 0.556 39.010 38.487 -0.054 0.000 1.115 200 N HN 0.503 nan 8.380 nan 0.000 0.505 201 F N 1.815 121.657 119.950 -0.180 0.000 2.626 201 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 201 F C -1.139 174.633 175.800 -0.047 0.000 1.088 201 F CA -1.238 56.667 58.000 -0.158 0.000 0.949 201 F CB 1.057 39.911 39.000 -0.243 0.000 1.322 201 F HN 0.376 nan 8.300 nan 0.000 0.461 202 R N 1.480 121.981 120.500 0.003 0.000 2.799 202 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 202 R C -1.640 174.800 176.300 0.233 0.000 1.010 202 R CA -1.194 54.887 56.100 -0.032 0.000 0.916 202 R CB 2.021 32.289 30.300 -0.054 0.000 1.228 202 R HN 0.810 nan 8.270 nan 0.000 0.469 203 K N 2.053 122.567 120.400 0.189 0.000 2.322 203 K HA 0.123 4.443 4.320 -0.000 0.000 0.283 203 K C -0.562 176.026 176.600 -0.020 0.000 1.042 203 K CA -0.263 56.059 56.287 0.058 0.000 0.958 203 K CB 0.782 33.289 32.500 0.012 0.000 0.984 203 K HN 0.470 nan 8.250 nan 0.000 0.473 204 K N 1.898 122.255 120.400 -0.072 0.000 2.489 204 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 204 K C 0.515 177.088 176.600 -0.044 0.000 1.000 204 K CA -0.036 56.227 56.287 -0.039 0.000 1.012 204 K CB 0.648 33.127 32.500 -0.036 0.000 0.903 204 K HN 0.755 nan 8.250 nan 0.000 0.485 205 G N 0.000 108.785 108.800 -0.024 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925