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 1z2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPWGDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.706 32.600 0.177 0.000 1.302 2 L N 3.885 125.165 121.223 0.095 0.000 2.282 2 L HA 0.863 5.203 4.340 0.001 0.000 0.288 2 L C -1.219 175.715 176.870 0.107 0.000 1.033 2 L CA -0.387 54.501 54.840 0.081 0.000 0.807 2 L CB 1.661 43.743 42.059 0.040 0.000 1.209 2 L HN 0.596 nan 8.230 nan 0.000 0.423 3 V N 6.073 126.053 119.914 0.109 0.000 2.407 3 V HA 0.362 4.482 4.120 0.001 0.000 0.291 3 V C -0.337 175.819 176.094 0.104 0.000 1.018 3 V CA -0.749 61.624 62.300 0.122 0.000 0.842 3 V CB 1.480 33.365 31.823 0.103 0.000 0.996 3 V HN 0.630 nan 8.190 nan 0.000 0.426 4 L N 7.008 128.278 121.223 0.078 0.000 2.331 4 L HA 0.618 4.959 4.340 0.001 0.000 0.278 4 L C -0.349 176.574 176.870 0.087 0.000 1.106 4 L CA 0.463 55.344 54.840 0.069 0.000 0.824 4 L CB 1.367 43.407 42.059 -0.032 0.000 1.142 4 L HN 0.462 nan 8.230 nan 0.000 0.443 5 V N 7.158 127.152 119.914 0.134 0.000 2.407 5 V HA 0.608 4.729 4.120 0.001 0.000 0.291 5 V C -0.166 176.020 176.094 0.152 0.000 1.018 5 V CA -0.485 61.892 62.300 0.128 0.000 0.842 5 V CB 1.118 33.019 31.823 0.130 0.000 0.996 5 V HN 0.863 nan 8.190 nan 0.000 0.426 6 L N 3.047 124.334 121.223 0.107 0.000 2.765 6 L HA 1.145 5.486 4.340 0.001 0.000 0.263 6 L C -0.323 176.601 176.870 0.090 0.000 1.068 6 L CA -0.432 54.475 54.840 0.113 0.000 0.903 6 L CB 2.064 44.160 42.059 0.062 0.000 1.512 6 L HN 0.795 nan 8.230 nan 0.000 0.404 7 G N -1.193 107.662 108.800 0.092 0.000 2.340 7 G HA2 0.394 4.355 3.960 0.001 0.000 0.299 7 G HA3 0.394 4.355 3.960 0.001 0.000 0.299 7 G C -1.439 173.490 174.900 0.048 0.000 1.291 7 G CA 0.084 45.229 45.100 0.075 0.000 0.841 7 G HN 0.908 nan 8.290 nan 0.000 0.500 8 D N -0.496 119.912 120.400 0.014 0.000 2.800 8 D HA -0.143 4.498 4.640 0.001 0.000 0.232 8 D C 1.851 178.088 176.300 -0.106 0.000 1.137 8 D CA 1.030 54.990 54.000 -0.066 0.000 0.718 8 D CB -0.837 39.943 40.800 -0.033 0.000 1.084 8 D HN 0.391 nan 8.370 nan 0.000 0.432 9 L N -0.455 120.716 121.223 -0.087 0.000 2.109 9 L HA -0.074 4.266 4.340 0.001 0.000 0.207 9 L C 1.062 177.960 176.870 0.046 0.000 1.086 9 L CA 0.778 55.607 54.840 -0.018 0.000 0.760 9 L CB -0.429 41.627 42.059 -0.004 0.000 0.910 9 L HN 0.343 nan 8.230 nan 0.000 0.437 10 H N 0.351 119.411 119.070 -0.018 0.000 2.626 10 H HA -0.119 4.437 4.556 0.001 0.000 0.317 10 H C 0.017 175.378 175.328 0.055 0.000 1.140 10 H CA 0.432 56.489 56.048 0.014 0.000 1.134 10 H CB -1.786 27.951 29.762 -0.042 0.000 1.486 10 H HN 0.333 nan 8.280 nan 0.000 0.417 11 I N 2.307 122.943 120.570 0.110 0.000 2.353 11 I HA 0.119 4.289 4.170 0.001 0.000 0.293 11 I C -1.295 174.881 176.117 0.097 0.000 0.992 11 I CA -1.748 59.600 61.300 0.080 0.000 1.268 11 I CB 1.701 39.717 38.000 0.026 0.000 1.387 11 I HN -0.056 nan 8.210 nan 0.000 0.478 12 P HA 0.099 nan 4.420 nan 0.000 0.274 12 P C 0.873 178.147 177.300 -0.042 0.000 1.352 12 P CA 0.438 63.513 63.100 -0.042 0.000 0.947 12 P CB 0.114 31.755 31.700 -0.097 0.000 1.437 13 H N 0.758 119.855 119.070 0.046 0.000 2.353 13 H HA 0.026 4.583 4.556 0.001 0.000 0.300 13 H C 1.688 177.049 175.328 0.055 0.000 1.090 13 H CA 1.387 57.465 56.048 0.051 0.000 1.327 13 H CB 0.188 29.988 29.762 0.062 0.000 1.383 13 H HN 0.243 nan 8.280 nan 0.000 0.508 14 R N -0.772 119.830 120.500 0.169 0.000 2.221 14 R HA 0.195 4.536 4.340 0.001 0.000 0.195 14 R C 0.294 176.640 176.300 0.076 0.000 0.956 14 R CA 0.310 56.464 56.100 0.090 0.000 1.064 14 R CB 0.949 31.190 30.300 -0.099 0.000 1.049 14 R HN 0.039 nan 8.270 nan 0.000 0.534 15 C N 1.419 120.757 119.300 0.063 0.000 2.698 15 C HA 0.224 4.685 4.460 0.001 0.000 0.309 15 C C 0.893 175.895 174.990 0.019 0.000 1.186 15 C CA -1.200 57.841 59.018 0.038 0.000 1.474 15 C CB 1.864 29.623 27.740 0.031 0.000 2.020 15 C HN 0.530 nan 8.230 nan 0.000 0.474 16 N N 0.697 119.398 118.700 0.001 0.000 2.422 16 N HA -0.013 4.727 4.740 0.001 0.000 0.181 16 N C 0.127 175.619 175.510 -0.031 0.000 1.080 16 N CA 0.755 53.795 53.050 -0.017 0.000 0.893 16 N CB 0.465 38.939 38.487 -0.022 0.000 0.973 16 N HN 0.839 nan 8.380 nan 0.000 0.456 17 S N -0.721 114.960 115.700 -0.032 0.000 2.597 17 S HA 0.337 4.807 4.470 0.001 0.000 0.274 17 S C -1.227 173.344 174.600 -0.048 0.000 1.132 17 S CA -0.993 57.172 58.200 -0.057 0.000 0.835 17 S CB 0.424 63.580 63.200 -0.073 0.000 1.092 17 S HN -0.054 nan 8.310 nan 0.000 0.457 18 L N 2.502 123.685 121.223 -0.067 0.000 2.483 18 L HA 0.429 4.769 4.340 0.001 0.000 0.276 18 L C -1.903 174.942 176.870 -0.041 0.000 1.213 18 L CA -0.931 53.893 54.840 -0.026 0.000 0.843 18 L CB -0.580 41.458 42.059 -0.036 0.000 1.107 18 L HN 0.623 nan 8.230 nan 0.000 0.487 19 P HA 0.042 nan 4.420 nan 0.000 0.265 19 P C 0.033 177.296 177.300 -0.061 0.000 1.193 19 P CA -0.031 62.998 63.100 -0.119 0.000 0.765 19 P CB 0.404 31.924 31.700 -0.299 0.000 0.823 20 A N 4.446 127.234 122.820 -0.053 0.000 1.940 20 A HA -0.236 4.084 4.320 0.001 0.000 0.219 20 A C 1.861 179.455 177.584 0.017 0.000 1.176 20 A CA 1.595 53.620 52.037 -0.020 0.000 0.631 20 A CB -0.961 18.024 19.000 -0.024 0.000 0.814 20 A HN 0.544 nan 8.150 nan 0.000 0.446 21 K N -1.548 118.849 120.400 -0.004 0.000 2.362 21 K HA 0.009 4.329 4.320 0.001 0.000 0.200 21 K C 1.391 178.140 176.600 0.248 0.000 1.046 21 K CA 1.021 57.345 56.287 0.062 0.000 0.952 21 K CB -0.213 32.293 32.500 0.010 0.000 0.753 21 K HN 0.701 nan 8.250 nan 0.000 0.466 22 F N 0.294 120.280 119.950 0.061 0.000 2.383 22 F HA 0.013 4.540 4.527 0.000 0.000 0.287 22 F C 2.420 178.192 175.800 -0.046 0.000 1.069 22 F CA -0.073 57.979 58.000 0.087 0.000 1.402 22 F CB 0.255 39.326 39.000 0.118 0.000 1.116 22 F HN -0.116 nan 8.300 nan 0.000 0.549 23 K N 1.337 121.824 120.400 0.146 0.000 2.097 23 K HA -0.182 4.138 4.320 0.001 0.000 0.206 23 K C 1.805 178.426 176.600 0.036 0.000 1.049 23 K CA 1.198 57.509 56.287 0.039 0.000 0.933 23 K CB -0.004 32.477 32.500 -0.033 0.000 0.717 23 K HN 0.112 nan 8.250 nan 0.000 0.442 24 K N 0.461 120.890 120.400 0.047 0.000 2.127 24 K HA -0.174 4.147 4.320 0.001 0.000 0.208 24 K C 1.861 178.477 176.600 0.027 0.000 1.047 24 K CA 1.513 57.823 56.287 0.038 0.000 0.927 24 K CB -0.157 32.376 32.500 0.055 0.000 0.716 24 K HN 0.210 nan 8.250 nan 0.000 0.450 25 L N 0.813 122.054 121.223 0.029 0.000 2.478 25 L HA 0.023 4.363 4.340 0.001 0.000 0.223 25 L C 0.499 177.326 176.870 -0.073 0.000 1.140 25 L CA 0.147 54.982 54.840 -0.008 0.000 0.842 25 L CB -0.096 41.965 42.059 0.004 0.000 0.953 25 L HN 0.081 nan 8.230 nan 0.000 0.452 26 L N 0.239 121.415 121.223 -0.079 0.000 2.313 26 L HA 0.603 4.943 4.340 0.001 0.000 0.283 26 L C -0.729 176.106 176.870 -0.058 0.000 1.013 26 L CA -0.406 54.368 54.840 -0.110 0.000 0.816 26 L CB 2.364 44.337 42.059 -0.144 0.000 1.236 26 L HN -0.277 nan 8.230 nan 0.000 0.419 27 V N 4.584 124.449 119.914 -0.082 0.000 2.969 27 V HA 0.493 4.614 4.120 0.001 0.000 0.304 27 V C -2.401 173.637 176.094 -0.095 0.000 1.192 27 V CA -1.704 60.556 62.300 -0.066 0.000 0.962 27 V CB 3.239 35.038 31.823 -0.041 0.000 1.045 27 V HN 0.519 nan 8.190 nan 0.000 0.428 28 P HA 0.390 nan 4.420 nan 0.000 0.264 28 P C 0.575 177.827 177.300 -0.082 0.000 1.183 28 P CA 1.619 64.656 63.100 -0.104 0.000 0.763 28 P CB 0.734 32.381 31.700 -0.089 0.000 0.807 29 G N 2.148 110.896 108.800 -0.087 0.000 2.168 29 G HA2 -0.171 3.789 3.960 0.001 0.000 0.197 29 G HA3 -0.171 3.789 3.960 0.001 0.000 0.197 29 G C 0.922 175.784 174.900 -0.063 0.000 0.997 29 G CA -0.225 44.834 45.100 -0.070 0.000 0.658 29 G HN 0.478 nan 8.290 nan 0.000 0.513 30 K N -0.522 119.835 120.400 -0.071 0.000 2.424 30 K HA 0.416 4.736 4.320 0.001 0.000 0.198 30 K C 0.973 177.538 176.600 -0.058 0.000 1.190 30 K CA 0.251 56.503 56.287 -0.058 0.000 0.935 30 K CB 0.937 33.403 32.500 -0.057 0.000 1.087 30 K HN 0.458 nan 8.250 nan 0.000 0.524 31 I N 1.866 122.389 120.570 -0.079 0.000 2.392 31 I HA 0.107 4.278 4.170 0.001 0.000 0.295 31 I C 0.891 176.946 176.117 -0.104 0.000 0.985 31 I CA -0.279 60.978 61.300 -0.071 0.000 1.221 31 I CB 1.875 39.823 38.000 -0.086 0.000 1.366 31 I HN -0.113 nan 8.210 nan 0.000 0.467 32 Q N 3.212 122.950 119.800 -0.103 0.000 2.259 32 Q HA 0.194 4.534 4.340 0.001 0.000 0.201 32 Q C -0.360 175.338 176.000 -0.503 0.000 0.938 32 Q CA 1.185 56.824 55.803 -0.274 0.000 0.872 32 Q CB 0.366 28.979 28.738 -0.209 0.000 0.971 32 Q HN 0.473 nan 8.270 nan 0.000 0.494 33 H N -1.178 117.899 119.070 0.010 0.000 2.894 33 H HA 0.445 5.002 4.556 0.001 0.000 0.367 33 H C -0.906 174.439 175.328 0.028 0.000 1.144 33 H CA -0.685 55.388 56.048 0.043 0.000 1.180 33 H CB 1.595 31.420 29.762 0.104 0.000 1.758 33 H HN -0.014 nan 8.280 nan 0.000 0.541 34 I N 3.586 124.231 120.570 0.126 0.000 2.433 34 I HA 0.244 4.415 4.170 0.001 0.000 0.292 34 I C -0.395 175.811 176.117 0.148 0.000 1.001 34 I CA -0.605 60.740 61.300 0.076 0.000 1.119 34 I CB 1.886 39.865 38.000 -0.035 0.000 1.289 34 I HN 0.186 nan 8.210 nan 0.000 0.438 35 L N 6.303 127.602 121.223 0.128 0.000 2.316 35 L HA 0.473 4.814 4.340 0.001 0.000 0.280 35 L C -0.748 176.176 176.870 0.091 0.000 1.006 35 L CA -0.444 54.474 54.840 0.131 0.000 0.836 35 L CB 1.629 43.746 42.059 0.096 0.000 1.221 35 L HN 0.602 nan 8.230 nan 0.000 0.418 36 C N 2.253 121.604 119.300 0.085 0.000 2.322 36 C HA 0.425 4.886 4.460 0.001 0.000 0.324 36 C C 1.702 176.735 174.990 0.072 0.000 1.284 36 C CA -0.150 58.904 59.018 0.060 0.000 1.606 36 C CB 1.073 28.828 27.740 0.025 0.000 2.251 36 C HN 0.970 nan 8.230 nan 0.000 0.502 37 T N 2.068 116.683 114.554 0.101 0.000 3.148 37 T HA 0.445 4.796 4.350 0.001 0.000 0.253 37 T C 0.979 175.832 174.700 0.254 0.000 1.134 37 T CA 0.829 63.029 62.100 0.167 0.000 1.051 37 T CB -0.420 68.551 68.868 0.172 0.000 0.959 37 T HN 2.125 nan 8.240 nan 0.000 0.525 38 G N 1.631 110.491 108.800 0.099 0.000 2.631 38 G HA2 -0.119 3.842 3.960 0.001 0.000 0.504 38 G HA3 -0.119 3.842 3.960 0.001 0.000 0.504 38 G C -0.272 174.567 174.900 -0.101 0.000 1.306 38 G CA -0.548 44.531 45.100 -0.035 0.000 0.897 38 G HN 0.478 nan 8.290 nan 0.000 0.520 39 N N -1.006 117.516 118.700 -0.297 0.000 2.738 39 N HA -0.181 4.560 4.740 0.001 0.000 0.249 39 N C 1.535 176.840 175.510 -0.341 0.000 1.047 39 N CA 0.550 53.367 53.050 -0.388 0.000 0.707 39 N CB -0.672 37.543 38.487 -0.453 0.000 0.937 39 N HN 0.592 nan 8.380 nan 0.000 0.545 40 L N -0.678 120.435 121.223 -0.183 0.000 2.109 40 L HA -0.093 4.248 4.340 0.001 0.000 0.207 40 L C 1.590 178.427 176.870 -0.054 0.000 1.086 40 L CA 1.469 56.252 54.840 -0.095 0.000 0.760 40 L CB -0.435 41.606 42.059 -0.030 0.000 0.910 40 L HN 0.737 nan 8.230 nan 0.000 0.437 41 C N -2.904 116.373 119.300 -0.038 0.000 0.168 41 C HA -0.222 4.239 4.460 0.001 0.000 0.017 41 C C 1.108 176.155 174.990 0.095 0.000 0.171 41 C CA -0.778 58.287 59.018 0.078 0.000 0.499 41 C CB -2.085 25.771 27.740 0.194 0.000 3.212 41 C HN 0.564 nan 8.230 nan 0.000 1.118 42 T N -0.307 114.324 114.554 0.128 0.000 2.856 42 T HA 0.291 4.642 4.350 0.001 0.000 0.306 42 T C 0.684 175.444 174.700 0.100 0.000 1.062 42 T CA 0.522 62.685 62.100 0.107 0.000 1.083 42 T CB 0.763 69.677 68.868 0.077 0.000 0.984 42 T HN 1.028 nan 8.240 nan 0.000 0.542 43 K N 0.617 121.081 120.400 0.108 0.000 2.228 43 K HA -0.205 4.115 4.320 0.001 0.000 0.205 43 K C 2.099 178.801 176.600 0.169 0.000 1.045 43 K CA 1.639 58.017 56.287 0.152 0.000 0.931 43 K CB -0.118 32.459 32.500 0.129 0.000 0.727 43 K HN 0.681 nan 8.250 nan 0.000 0.458 44 E N 0.067 120.333 120.200 0.110 0.000 2.114 44 E HA -0.216 4.134 4.350 0.001 0.000 0.199 44 E C 2.030 178.697 176.600 0.112 0.000 1.008 44 E CA 1.496 57.949 56.400 0.088 0.000 0.810 44 E CB -0.225 29.502 29.700 0.044 0.000 0.739 44 E HN 0.271 nan 8.360 nan 0.000 0.456 45 S N 0.123 115.893 115.700 0.116 0.000 2.387 45 S HA -0.117 4.354 4.470 0.001 0.000 0.226 45 S C 1.711 176.416 174.600 0.176 0.000 1.026 45 S CA 0.672 58.954 58.200 0.137 0.000 0.972 45 S CB -0.303 62.952 63.200 0.091 0.000 0.814 45 S HN 0.343 nan 8.310 nan 0.000 0.477 46 Y N 2.772 123.098 120.300 0.042 0.000 2.200 46 Y HA -0.159 4.392 4.550 0.001 0.000 0.290 46 Y C 1.790 177.709 175.900 0.030 0.000 1.137 46 Y CA 1.569 59.678 58.100 0.015 0.000 1.163 46 Y CB -0.434 38.044 38.460 0.030 0.000 0.988 46 Y HN 0.160 nan 8.280 nan 0.000 0.518 47 D N -0.817 119.620 120.400 0.061 0.000 2.117 47 D HA -0.239 4.401 4.640 0.001 0.000 0.197 47 D C 1.934 178.197 176.300 -0.062 0.000 0.987 47 D CA 1.667 55.646 54.000 -0.035 0.000 0.829 47 D CB -0.847 39.992 40.800 0.065 0.000 0.961 47 D HN 0.503 nan 8.370 nan 0.000 0.460 48 Y N 1.801 122.042 120.300 -0.099 0.000 2.097 48 Y HA -0.188 4.362 4.550 0.001 0.000 0.282 48 Y C 2.202 178.011 175.900 -0.151 0.000 1.152 48 Y CA 1.359 59.396 58.100 -0.104 0.000 1.136 48 Y CB -0.602 37.813 38.460 -0.075 0.000 0.975 48 Y HN -0.097 nan 8.280 nan 0.000 0.498 49 L N 0.212 121.230 121.223 -0.341 0.000 2.079 49 L HA -0.268 4.072 4.340 0.001 0.000 0.210 49 L C 2.356 178.961 176.870 -0.442 0.000 1.081 49 L CA 1.871 56.438 54.840 -0.456 0.000 0.752 49 L CB -0.623 41.264 42.059 -0.287 0.000 0.896 49 L HN 0.180 nan 8.230 nan 0.000 0.433 50 K N -0.362 119.767 120.400 -0.452 0.000 2.362 50 K HA -0.119 4.202 4.320 0.001 0.000 0.200 50 K C 2.066 178.501 176.600 -0.275 0.000 1.046 50 K CA 1.606 57.663 56.287 -0.384 0.000 0.952 50 K CB -0.194 32.051 32.500 -0.425 0.000 0.753 50 K HN 0.488 nan 8.250 nan 0.000 0.466 51 T N -1.132 113.256 114.554 -0.278 0.000 2.995 51 T HA -0.024 4.326 4.350 0.001 0.000 0.269 51 T C 1.692 176.246 174.700 -0.243 0.000 1.091 51 T CA 0.714 62.683 62.100 -0.219 0.000 1.128 51 T CB -0.078 68.685 68.868 -0.174 0.000 0.891 51 T HN 0.090 nan 8.240 nan 0.000 0.492 52 L N 0.172 121.200 121.223 -0.326 0.000 2.354 52 L HA 0.565 4.905 4.340 0.001 0.000 0.212 52 L C 1.253 177.989 176.870 -0.223 0.000 1.091 52 L CA 0.150 54.813 54.840 -0.295 0.000 0.828 52 L CB -0.080 41.745 42.059 -0.390 0.000 0.973 52 L HN 0.417 nan 8.230 nan 0.000 0.461 53 A N -1.204 121.483 122.820 -0.221 0.000 2.587 53 A HA 0.609 4.929 4.320 0.001 0.000 0.293 53 A C 0.485 177.959 177.584 -0.183 0.000 1.087 53 A CA 0.086 52.010 52.037 -0.188 0.000 0.692 53 A CB 0.924 19.818 19.000 -0.177 0.000 1.291 53 A HN 0.040 nan 8.150 nan 0.000 0.407 54 G N -0.743 107.954 108.800 -0.171 0.000 2.712 54 G HA2 0.281 4.242 3.960 0.001 0.000 0.212 54 G HA3 0.281 4.242 3.960 0.001 0.000 0.212 54 G C -0.111 174.702 174.900 -0.146 0.000 1.142 54 G CA 1.133 46.145 45.100 -0.146 0.000 0.789 54 G HN 0.680 nan 8.290 nan 0.000 0.535 55 D N 0.271 120.565 120.400 -0.176 0.000 2.375 55 D HA 0.401 5.042 4.640 0.001 0.000 0.259 55 D C -0.910 175.274 176.300 -0.194 0.000 1.235 55 D CA -0.380 53.527 54.000 -0.154 0.000 0.924 55 D CB 1.438 42.218 40.800 -0.033 0.000 1.143 55 D HN -0.136 nan 8.370 nan 0.000 0.529 56 V N 4.963 124.709 119.914 -0.280 0.000 2.357 56 V HA 0.360 4.480 4.120 0.001 0.000 0.284 56 V C -0.271 175.658 176.094 -0.274 0.000 1.018 56 V CA -0.693 61.481 62.300 -0.210 0.000 0.841 56 V CB 1.345 33.059 31.823 -0.182 0.000 0.991 56 V HN 0.531 nan 8.190 nan 0.000 0.437 57 H N 5.659 124.786 119.070 0.095 0.000 2.551 57 H HA 0.593 5.149 4.556 0.001 0.000 0.321 57 H C -0.556 174.810 175.328 0.064 0.000 1.028 57 H CA -0.293 55.815 56.048 0.100 0.000 1.215 57 H CB 2.612 32.422 29.762 0.081 0.000 1.414 57 H HN 0.618 nan 8.280 nan 0.000 0.480 58 I N 3.440 124.086 120.570 0.127 0.000 2.689 58 I HA 0.428 4.599 4.170 0.001 0.000 0.299 58 I C -0.663 175.450 176.117 -0.008 0.000 1.059 58 I CA -0.990 60.295 61.300 -0.023 0.000 1.055 58 I CB 1.747 39.591 38.000 -0.261 0.000 1.243 58 I HN 0.322 nan 8.210 nan 0.000 0.425 59 V N 3.505 123.421 119.914 0.005 0.000 2.994 59 V HA 0.632 4.752 4.120 0.001 0.000 0.318 59 V C -0.279 175.822 176.094 0.011 0.000 1.085 59 V CA -0.965 61.369 62.300 0.058 0.000 0.998 59 V CB 1.601 33.484 31.823 0.100 0.000 1.063 59 V HN 0.910 nan 8.190 nan 0.000 0.447 60 R N 1.327 121.861 120.500 0.057 0.000 2.202 60 R HA 0.610 4.951 4.340 0.001 0.000 0.334 60 R C 0.301 176.571 176.300 -0.050 0.000 1.036 60 R CA 0.325 56.429 56.100 0.007 0.000 0.878 60 R CB 0.600 30.937 30.300 0.062 0.000 1.067 60 R HN 1.194 nan 8.270 nan 0.000 0.457 61 G N 2.219 110.834 108.800 -0.307 0.000 2.531 61 G HA2 0.094 4.054 3.960 0.001 0.000 0.313 61 G HA3 0.094 4.054 3.960 0.001 0.000 0.313 61 G C -0.892 173.536 174.900 -0.787 0.000 1.238 61 G CA -0.782 43.869 45.100 -0.749 0.000 0.994 61 G HN 0.829 nan 8.290 nan 0.000 0.493 62 D N -1.303 118.389 120.400 -1.180 0.000 2.531 62 D HA -0.044 4.597 4.640 0.001 0.000 0.239 62 D C 0.159 176.266 176.300 -0.323 0.000 1.144 62 D CA -0.027 53.482 54.000 -0.819 0.000 0.869 62 D CB 0.132 40.586 40.800 -0.576 0.000 1.160 62 D HN 0.481 nan 8.370 nan 0.000 0.484 63 F N -1.325 118.529 119.950 -0.159 0.000 2.914 63 F HA -0.242 4.286 4.527 0.001 0.000 0.304 63 F C 0.047 175.770 175.800 -0.129 0.000 0.712 63 F CA 0.714 58.650 58.000 -0.106 0.000 1.211 63 F CB -1.551 37.404 39.000 -0.075 0.000 1.515 63 F HN 0.291 nan 8.300 nan 0.000 0.350 64 D N 1.191 121.543 120.400 -0.081 0.000 2.351 64 D HA 0.266 4.907 4.640 0.001 0.000 0.251 64 D C 1.339 177.624 176.300 -0.025 0.000 1.137 64 D CA 0.292 54.252 54.000 -0.067 0.000 0.879 64 D CB 1.072 41.803 40.800 -0.116 0.000 1.181 64 D HN 0.619 nan 8.370 nan 0.000 0.448 65 E N 1.008 121.213 120.200 0.008 0.000 2.400 65 E HA -0.095 4.256 4.350 0.001 0.000 0.195 65 E C 0.365 176.972 176.600 0.012 0.000 1.012 65 E CA -0.142 56.268 56.400 0.017 0.000 0.875 65 E CB 0.089 29.808 29.700 0.031 0.000 0.859 65 E HN 0.064 nan 8.360 nan 0.000 0.498 66 N N 1.684 120.404 118.700 0.034 0.000 2.439 66 N HA 0.070 4.811 4.740 0.001 0.000 0.243 66 N C 0.194 175.695 175.510 -0.015 0.000 1.088 66 N CA -0.098 52.956 53.050 0.007 0.000 0.940 66 N CB 0.695 39.216 38.487 0.057 0.000 1.180 66 N HN 0.236 nan 8.380 nan 0.000 0.505 67 L N 2.465 123.653 121.223 -0.059 0.000 2.610 67 L HA 0.029 4.369 4.340 0.001 0.000 0.232 67 L C 1.125 177.930 176.870 -0.108 0.000 1.149 67 L CA 0.356 55.163 54.840 -0.054 0.000 0.872 67 L CB -0.248 41.786 42.059 -0.042 0.000 0.992 67 L HN 0.456 nan 8.230 nan 0.000 0.447 68 N N -1.060 117.498 118.700 -0.237 0.000 2.550 68 N HA -0.060 4.681 4.740 0.001 0.000 0.186 68 N C -0.209 175.094 175.510 -0.344 0.000 1.110 68 N CA 0.239 53.098 53.050 -0.319 0.000 0.912 68 N CB 0.069 38.295 38.487 -0.434 0.000 0.968 68 N HN 0.278 nan 8.380 nan 0.000 0.448 69 Y N 1.359 121.617 120.300 -0.070 0.000 2.336 69 Y HA 0.229 4.780 4.550 0.001 0.000 0.335 69 Y C -1.838 174.051 175.900 -0.019 0.000 1.046 69 Y CA -2.648 55.420 58.100 -0.053 0.000 1.198 69 Y CB 0.714 39.123 38.460 -0.084 0.000 1.182 69 Y HN 0.006 nan 8.280 nan 0.000 0.502 70 P HA 0.001 nan 4.420 nan 0.000 0.272 70 P C 0.000 177.360 177.300 0.099 0.000 1.223 70 P CA -0.085 63.074 63.100 0.099 0.000 0.784 70 P CB 1.213 32.970 31.700 0.094 0.000 0.923 71 E N 0.382 120.626 120.200 0.073 0.000 2.106 71 E HA -0.120 4.230 4.350 0.001 0.000 0.192 71 E C 0.815 177.460 176.600 0.074 0.000 0.984 71 E CA 1.255 57.702 56.400 0.079 0.000 0.806 71 E CB 0.303 30.033 29.700 0.049 0.000 0.750 71 E HN 0.585 nan 8.360 nan 0.000 0.458 72 Q N 0.161 119.993 119.800 0.053 0.000 2.435 72 Q HA 0.447 4.787 4.340 0.001 0.000 0.282 72 Q C -1.277 174.743 176.000 0.033 0.000 1.020 72 Q CA -0.866 54.959 55.803 0.036 0.000 0.820 72 Q CB 2.196 30.942 28.738 0.012 0.000 1.436 72 Q HN 0.002 nan 8.270 nan 0.000 0.395 73 K N -0.786 119.625 120.400 0.019 0.000 2.555 73 K HA 0.757 5.077 4.320 0.001 0.000 0.279 73 K C -1.458 175.126 176.600 -0.027 0.000 0.986 73 K CA -0.929 55.362 56.287 0.007 0.000 0.880 73 K CB 2.072 34.590 32.500 0.030 0.000 1.474 73 K HN 0.294 nan 8.250 nan 0.000 0.433 74 V N 1.668 121.561 119.914 -0.035 0.000 2.409 74 V HA 0.457 4.578 4.120 0.001 0.000 0.291 74 V C -0.886 175.158 176.094 -0.084 0.000 1.020 74 V CA -0.747 61.519 62.300 -0.055 0.000 0.848 74 V CB 1.509 33.312 31.823 -0.033 0.000 0.990 74 V HN 0.594 nan 8.190 nan 0.000 0.430 75 V N 3.288 123.121 119.914 -0.135 0.000 2.628 75 V HA 0.544 4.665 4.120 0.001 0.000 0.306 75 V C 0.144 176.156 176.094 -0.137 0.000 1.045 75 V CA -0.466 61.704 62.300 -0.217 0.000 0.905 75 V CB 2.319 33.888 31.823 -0.423 0.000 0.997 75 V HN 0.866 nan 8.190 nan 0.000 0.436 76 T N 3.702 118.189 114.554 -0.113 0.000 2.758 76 T HA 0.582 4.932 4.350 0.001 0.000 0.285 76 T C -0.447 174.188 174.700 -0.110 0.000 0.981 76 T CA -0.313 61.745 62.100 -0.070 0.000 0.965 76 T CB 1.296 70.141 68.868 -0.039 0.000 0.927 76 T HN 0.394 nan 8.240 nan 0.000 0.448 77 V N 3.678 123.540 119.914 -0.086 0.000 2.376 77 V HA 0.680 4.801 4.120 0.001 0.000 0.287 77 V C 1.032 177.147 176.094 0.035 0.000 1.015 77 V CA -0.035 62.183 62.300 -0.137 0.000 0.834 77 V CB 0.589 32.277 31.823 -0.226 0.000 1.001 77 V HN 1.209 nan 8.190 nan 0.000 0.428 78 G N 4.948 113.767 108.800 0.031 0.000 2.622 78 G HA2 -0.347 3.613 3.960 0.001 0.000 0.307 78 G HA3 -0.347 3.613 3.960 0.001 0.000 0.307 78 G C 0.665 175.565 174.900 0.000 0.000 1.226 78 G CA 0.975 46.110 45.100 0.060 0.000 0.997 78 G HN 0.642 nan 8.290 nan 0.000 0.551 79 Q N -0.067 119.695 119.800 -0.063 0.000 2.482 79 Q HA 0.303 4.643 4.340 0.001 0.000 0.209 79 Q C 0.098 175.810 176.000 -0.481 0.000 0.961 79 Q CA 0.289 55.913 55.803 -0.298 0.000 0.945 79 Q CB 0.144 28.621 28.738 -0.435 0.000 1.012 79 Q HN 0.367 nan 8.270 nan 0.000 0.515 80 F N 0.515 120.448 119.950 -0.029 0.000 2.443 80 F HA 0.349 4.877 4.527 0.001 0.000 0.335 80 F C 0.271 176.049 175.800 -0.036 0.000 1.104 80 F CA -0.909 57.082 58.000 -0.015 0.000 1.013 80 F CB 1.191 40.194 39.000 0.005 0.000 1.136 80 F HN -0.360 nan 8.300 nan 0.000 0.470 81 K N 3.926 124.398 120.400 0.121 0.000 2.211 81 K HA 0.619 4.939 4.320 0.001 0.000 0.275 81 K C -1.074 175.555 176.600 0.050 0.000 1.024 81 K CA -0.303 56.013 56.287 0.048 0.000 0.887 81 K CB 0.860 33.372 32.500 0.020 0.000 1.084 81 K HN 0.556 nan 8.250 nan 0.000 0.463 82 I N 2.353 122.919 120.570 -0.007 0.000 2.436 82 I HA 0.325 4.496 4.170 0.001 0.000 0.289 82 I C 0.387 176.461 176.117 -0.071 0.000 1.010 82 I CA -0.910 60.366 61.300 -0.039 0.000 1.098 82 I CB 2.108 40.080 38.000 -0.047 0.000 1.266 82 I HN 0.605 nan 8.210 nan 0.000 0.434 83 G N 5.698 114.442 108.800 -0.093 0.000 2.389 83 G HA2 0.694 4.655 3.960 0.001 0.000 0.328 83 G HA3 0.694 4.655 3.960 0.001 0.000 0.328 83 G C -1.508 173.338 174.900 -0.089 0.000 1.133 83 G CA -0.373 44.669 45.100 -0.097 0.000 0.891 83 G HN 0.417 nan 8.290 nan 0.000 0.485 84 L N 1.848 123.037 121.223 -0.058 0.000 2.470 84 L HA 0.844 5.185 4.340 0.001 0.000 0.268 84 L C -1.137 175.734 176.870 0.002 0.000 0.964 84 L CA -0.771 54.055 54.840 -0.023 0.000 0.839 84 L CB 1.805 43.864 42.059 0.000 0.000 1.276 84 L HN 0.585 nan 8.230 nan 0.000 0.403 85 I N 2.358 122.938 120.570 0.018 0.000 2.828 85 I HA 0.264 4.434 4.170 0.001 0.000 0.295 85 I C 0.020 176.195 176.117 0.096 0.000 1.459 85 I CA -0.461 60.869 61.300 0.050 0.000 1.015 85 I CB 2.094 40.092 38.000 -0.004 0.000 1.345 85 I HN 0.907 nan 8.210 nan 0.000 0.449 86 H N 5.108 124.234 119.070 0.094 0.000 2.270 86 H HA 0.121 4.677 4.556 0.001 0.000 0.299 86 H C 1.282 176.714 175.328 0.173 0.000 1.077 86 H CA 2.782 58.921 56.048 0.152 0.000 1.294 86 H CB 0.214 30.097 29.762 0.201 0.000 1.371 86 H HN 0.803 nan 8.280 nan 0.000 0.491 87 G N -1.306 107.492 108.800 -0.003 0.000 2.205 87 G HA2 -0.227 3.733 3.960 0.001 0.000 0.180 87 G HA3 -0.227 3.733 3.960 0.001 0.000 0.180 87 G C 0.927 175.698 174.900 -0.216 0.000 1.004 87 G CA 0.353 45.395 45.100 -0.098 0.000 0.670 87 G HN 0.741 nan 8.290 nan 0.000 0.496 88 H N 0.389 119.232 119.070 -0.379 0.000 2.553 88 H HA 0.296 4.853 4.556 0.001 0.000 0.265 88 H C 0.810 176.004 175.328 -0.224 0.000 0.964 88 H CA 0.653 56.341 56.048 -0.599 0.000 1.156 88 H CB 0.056 29.553 29.762 -0.442 0.000 1.411 88 H HN 0.382 nan 8.280 nan 0.000 0.558 89 Q N 1.488 120.835 119.800 -0.755 0.000 2.308 89 Q HA 0.117 4.458 4.340 0.001 0.000 0.313 89 Q C -0.373 175.508 176.000 -0.199 0.000 1.075 89 Q CA 0.339 55.863 55.803 -0.466 0.000 0.995 89 Q CB 0.967 29.517 28.738 -0.314 0.000 1.107 89 Q HN 0.171 nan 8.270 nan 0.000 0.380 90 V N 5.441 125.276 119.914 -0.130 0.000 2.235 90 V HA 0.283 4.404 4.120 0.001 0.000 0.266 90 V C -0.753 175.321 176.094 -0.033 0.000 1.055 90 V CA -0.430 61.842 62.300 -0.046 0.000 0.844 90 V CB 0.134 31.949 31.823 -0.013 0.000 1.097 90 V HN 0.604 nan 8.190 nan 0.000 0.453 91 I N 5.491 126.046 120.570 -0.024 0.000 2.406 91 I HA 0.494 4.665 4.170 0.001 0.000 0.290 91 I C -1.711 174.422 176.117 0.027 0.000 0.999 91 I CA -2.094 59.199 61.300 -0.011 0.000 1.124 91 I CB 1.924 39.904 38.000 -0.034 0.000 1.289 91 I HN 0.384 nan 8.210 nan 0.000 0.441 92 P HA 0.029 nan 4.420 nan 0.000 0.275 92 P C 0.738 178.099 177.300 0.102 0.000 1.228 92 P CA -0.342 62.810 63.100 0.085 0.000 0.786 92 P CB 1.427 33.168 31.700 0.067 0.000 0.927 93 W N 3.167 124.458 121.300 -0.014 0.000 2.374 93 W HA -0.073 4.588 4.660 0.001 0.000 0.288 93 W C 1.511 178.014 176.519 -0.026 0.000 1.218 93 W CA 1.855 59.185 57.345 -0.025 0.000 1.245 93 W CB -0.878 28.564 29.460 -0.031 0.000 1.126 93 W HN 0.568 nan 8.180 nan 0.000 0.545 94 G N 0.284 109.204 108.800 0.200 0.000 2.559 94 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 94 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 94 G C 0.322 175.233 174.900 0.018 0.000 1.126 94 G CA 0.398 45.572 45.100 0.122 0.000 0.778 94 G HN 0.144 nan 8.290 nan 0.000 0.543 95 D N 0.849 121.232 120.400 -0.029 0.000 2.435 95 D HA 0.129 4.770 4.640 0.001 0.000 0.230 95 D C 1.770 178.004 176.300 -0.111 0.000 1.215 95 D CA -0.419 53.548 54.000 -0.055 0.000 0.947 95 D CB 0.293 41.062 40.800 -0.051 0.000 1.048 95 D HN -0.089 nan 8.370 nan 0.000 0.512 96 M N 2.711 122.257 119.600 -0.091 0.000 2.229 96 M HA -0.054 4.426 4.480 0.001 0.000 0.264 96 M C 2.031 178.257 176.300 -0.124 0.000 1.063 96 M CA 0.723 55.950 55.300 -0.122 0.000 1.114 96 M CB -1.434 31.126 32.600 -0.066 0.000 1.387 96 M HN 0.468 nan 8.290 nan 0.000 0.420 97 A N 0.188 122.956 122.820 -0.087 0.000 1.883 97 A HA -0.132 4.189 4.320 0.001 0.000 0.217 97 A C 2.549 180.078 177.584 -0.092 0.000 1.186 97 A CA 2.256 54.248 52.037 -0.075 0.000 0.624 97 A CB -0.893 18.075 19.000 -0.052 0.000 0.822 97 A HN 0.485 nan 8.150 nan 0.000 0.444 98 S N -0.590 115.049 115.700 -0.102 0.000 2.382 98 S HA -0.123 4.348 4.470 0.001 0.000 0.228 98 S C 1.836 176.338 174.600 -0.163 0.000 1.027 98 S CA 1.349 59.484 58.200 -0.108 0.000 0.991 98 S CB -0.413 62.727 63.200 -0.099 0.000 0.823 98 S HN 0.429 nan 8.310 nan 0.000 0.469 99 L N 2.055 123.126 121.223 -0.253 0.000 2.012 99 L HA -0.059 4.281 4.340 0.001 0.000 0.210 99 L C 2.444 179.151 176.870 -0.271 0.000 1.073 99 L CA 1.894 56.497 54.840 -0.395 0.000 0.748 99 L CB -1.149 40.565 42.059 -0.576 0.000 0.891 99 L HN 0.269 nan 8.230 nan 0.000 0.431 100 A N -0.785 121.922 122.820 -0.188 0.000 1.917 100 A HA -0.219 4.101 4.320 0.001 0.000 0.219 100 A C 2.284 179.820 177.584 -0.080 0.000 1.182 100 A CA 2.134 54.100 52.037 -0.118 0.000 0.633 100 A CB -0.900 18.048 19.000 -0.085 0.000 0.819 100 A HN 0.501 nan 8.150 nan 0.000 0.448 101 L N -1.181 119.998 121.223 -0.073 0.000 2.156 101 L HA -0.107 4.234 4.340 0.001 0.000 0.208 101 L C 2.158 179.019 176.870 -0.014 0.000 1.095 101 L CA 0.352 55.170 54.840 -0.038 0.000 0.770 101 L CB -0.389 41.649 42.059 -0.035 0.000 0.914 101 L HN 0.273 nan 8.230 nan 0.000 0.439 102 L N -0.287 120.921 121.223 -0.024 0.000 2.362 102 L HA -0.156 4.184 4.340 0.001 0.000 0.219 102 L C 2.608 179.576 176.870 0.163 0.000 1.134 102 L CA 1.367 56.251 54.840 0.073 0.000 0.807 102 L CB -1.026 41.054 42.059 0.034 0.000 0.927 102 L HN 0.310 nan 8.230 nan 0.000 0.447 103 Q N -0.371 119.457 119.800 0.046 0.000 2.112 103 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 103 Q C 2.301 178.379 176.000 0.129 0.000 0.987 103 Q CA 1.500 57.346 55.803 0.073 0.000 0.858 103 Q CB -0.246 28.496 28.738 0.007 0.000 0.905 103 Q HN 0.504 nan 8.270 nan 0.000 0.420 104 R N 0.158 120.706 120.500 0.079 0.000 2.105 104 R HA -0.133 4.208 4.340 0.001 0.000 0.239 104 R C 2.249 178.588 176.300 0.065 0.000 1.135 104 R CA 0.983 57.118 56.100 0.058 0.000 0.967 104 R CB -0.019 30.299 30.300 0.030 0.000 0.861 104 R HN 0.279 nan 8.270 nan 0.000 0.442 105 Q N -0.743 119.110 119.800 0.090 0.000 2.230 105 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 105 Q C 1.625 177.586 176.000 -0.066 0.000 0.963 105 Q CA 1.193 57.002 55.803 0.009 0.000 0.866 105 Q CB 0.107 28.830 28.738 -0.026 0.000 0.931 105 Q HN 0.322 nan 8.270 nan 0.000 0.452 106 F N 0.443 120.396 119.950 0.005 0.000 2.569 106 F HA -0.005 4.523 4.527 0.001 0.000 0.295 106 F C 0.941 176.756 175.800 0.025 0.000 1.115 106 F CA 0.225 58.243 58.000 0.030 0.000 1.450 106 F CB 0.328 39.368 39.000 0.067 0.000 1.107 106 F HN -0.079 nan 8.300 nan 0.000 0.563 107 D N 1.110 121.611 120.400 0.168 0.000 2.741 107 D HA 0.283 4.923 4.640 0.001 0.000 0.233 107 D C -0.662 175.668 176.300 0.052 0.000 1.160 107 D CA 0.343 54.408 54.000 0.108 0.000 1.003 107 D CB -0.022 40.833 40.800 0.092 0.000 1.064 107 D HN -0.163 nan 8.370 nan 0.000 0.503 108 V N 1.281 121.211 119.914 0.026 0.000 3.130 108 V HA 0.198 4.319 4.120 0.001 0.000 0.310 108 V C 0.548 176.651 176.094 0.016 0.000 1.158 108 V CA -0.735 61.565 62.300 0.001 0.000 1.029 108 V CB 2.413 34.204 31.823 -0.053 0.000 1.057 108 V HN 0.138 nan 8.190 nan 0.000 0.436 109 D N 1.237 121.682 120.400 0.074 0.000 2.137 109 D HA 0.154 4.795 4.640 0.001 0.000 0.202 109 D C 0.272 176.616 176.300 0.073 0.000 0.970 109 D CA 1.536 55.643 54.000 0.178 0.000 0.837 109 D CB 0.578 41.615 40.800 0.394 0.000 0.981 109 D HN 0.335 nan 8.370 nan 0.000 0.475 110 I N 1.208 121.777 120.570 -0.003 0.000 2.466 110 I HA 0.232 4.403 4.170 0.001 0.000 0.289 110 I C -1.053 174.934 176.117 -0.217 0.000 1.026 110 I CA -0.763 60.462 61.300 -0.124 0.000 1.078 110 I CB 2.233 40.207 38.000 -0.044 0.000 1.249 110 I HN -0.303 nan 8.210 nan 0.000 0.429 111 L N 7.349 128.338 121.223 -0.391 0.000 2.313 111 L HA 0.571 4.911 4.340 0.001 0.000 0.283 111 L C -0.437 176.288 176.870 -0.243 0.000 1.013 111 L CA -0.064 54.558 54.840 -0.365 0.000 0.816 111 L CB 1.467 43.189 42.059 -0.562 0.000 1.236 111 L HN 0.397 nan 8.230 nan 0.000 0.419 112 I N 2.359 122.842 120.570 -0.145 0.000 2.465 112 I HA 0.685 4.856 4.170 0.001 0.000 0.291 112 I C -0.150 175.937 176.117 -0.050 0.000 1.014 112 I CA -0.254 61.002 61.300 -0.073 0.000 1.093 112 I CB 2.023 40.007 38.000 -0.028 0.000 1.267 112 I HN 0.714 nan 8.210 nan 0.000 0.431 113 S N 3.469 119.153 115.700 -0.025 0.000 2.705 113 S HA 0.929 5.400 4.470 0.001 0.000 0.280 113 S C -0.490 174.116 174.600 0.010 0.000 1.174 113 S CA -0.319 57.873 58.200 -0.013 0.000 0.823 113 S CB 2.188 65.367 63.200 -0.035 0.000 1.162 113 S HN 0.780 nan 8.310 nan 0.000 0.487 114 G N -0.934 107.847 108.800 -0.032 0.000 3.253 114 G HA2 0.552 4.512 3.960 0.001 0.000 0.175 114 G HA3 0.552 4.512 3.960 0.001 0.000 0.175 114 G C 0.169 175.049 174.900 -0.033 0.000 1.098 114 G CA 0.790 45.889 45.100 -0.002 0.000 0.790 114 G HN 1.621 nan 8.290 nan 0.000 0.648 115 H N -1.758 117.194 119.070 -0.198 0.000 4.784 115 H HA -0.342 4.215 4.556 0.001 0.000 0.074 115 H C 2.087 177.423 175.328 0.014 0.000 0.597 115 H CA 3.995 59.969 56.048 -0.123 0.000 0.998 115 H CB -1.547 28.057 29.762 -0.264 0.000 0.434 115 H HN 0.873 nan 8.280 nan 0.000 0.784 116 T N -1.635 112.883 114.554 -0.060 0.000 2.962 116 T HA -0.109 4.242 4.350 0.001 0.000 0.270 116 T C 0.933 175.587 174.700 -0.077 0.000 1.088 116 T CA 1.585 63.612 62.100 -0.123 0.000 1.127 116 T CB -0.689 68.184 68.868 0.008 0.000 0.883 116 T HN 0.907 nan 8.240 nan 0.000 0.493 117 H N 0.726 119.817 119.070 0.034 0.000 2.822 117 H HA -0.106 4.451 4.556 0.001 0.000 0.295 117 H C -0.546 174.845 175.328 0.105 0.000 1.151 117 H CA 0.370 56.468 56.048 0.083 0.000 1.151 117 H CB -1.509 28.297 29.762 0.072 0.000 1.343 117 H HN 0.439 nan 8.280 nan 0.000 0.382 118 K N 1.275 121.792 120.400 0.195 0.000 2.394 118 K HA 0.217 4.538 4.320 0.001 0.000 0.260 118 K C 0.008 176.705 176.600 0.162 0.000 0.967 118 K CA -0.795 55.589 56.287 0.162 0.000 0.855 118 K CB 1.491 34.036 32.500 0.076 0.000 1.101 118 K HN 0.107 nan 8.250 nan 0.000 0.433 119 F N 2.325 122.331 119.950 0.093 0.000 2.506 119 F HA 0.138 4.666 4.527 0.002 0.000 0.351 119 F C -0.310 175.531 175.800 0.067 0.000 1.136 119 F CA 0.317 58.364 58.000 0.079 0.000 1.298 119 F CB 0.678 39.725 39.000 0.078 0.000 1.145 119 F HN 0.502 nan 8.300 nan 0.000 0.593 120 E N 2.697 122.632 120.200 -0.442 0.000 2.413 120 E HA 0.726 5.076 4.350 0.001 0.000 0.277 120 E C -1.752 174.705 176.600 -0.238 0.000 0.958 120 E CA -1.383 54.669 56.400 -0.582 0.000 0.779 120 E CB 2.022 31.607 29.700 -0.192 0.000 1.278 120 E HN 0.848 nan 8.360 nan 0.000 0.456 121 A N 2.073 124.781 122.820 -0.187 0.000 2.541 121 A HA 0.625 4.945 4.320 0.001 0.000 0.285 121 A C -1.533 175.881 177.584 -0.284 0.000 1.058 121 A CA -0.700 51.231 52.037 -0.176 0.000 0.886 121 A CB 0.051 19.187 19.000 0.226 0.000 1.411 121 A HN 0.556 nan 8.150 nan 0.000 0.403 122 F N -0.222 119.277 119.950 -0.752 0.000 2.668 122 F HA 0.806 5.334 4.527 0.001 0.000 0.309 122 F C -0.702 174.614 175.800 -0.807 0.000 1.117 122 F CA -0.944 56.700 58.000 -0.592 0.000 0.951 122 F CB 1.074 39.887 39.000 -0.312 0.000 1.323 122 F HN 0.510 nan 8.300 nan 0.000 0.451 123 E N 1.369 121.569 120.200 0.000 0.000 2.266 123 E HA 0.287 4.637 4.350 0.001 0.000 0.277 123 E C -1.640 175.203 176.600 0.405 0.000 1.018 123 E CA -0.545 55.974 56.400 0.199 0.000 0.840 123 E CB 0.822 30.746 29.700 0.373 0.000 1.082 123 E HN 0.784 nan 8.360 nan 0.000 0.395 124 H N 4.207 123.450 119.070 0.289 0.000 3.083 124 H HA 0.059 4.615 4.556 0.001 0.000 0.339 124 H C -0.911 174.573 175.328 0.260 0.000 1.020 124 H CA -0.368 55.820 56.048 0.234 0.000 1.360 124 H CB 0.880 30.740 29.762 0.163 0.000 1.811 124 H HN 0.704 nan 8.280 nan 0.000 0.493 125 E N 3.495 123.611 120.200 -0.141 0.000 2.228 125 E HA -0.309 4.042 4.350 0.001 0.000 0.213 125 E C 0.340 177.011 176.600 0.120 0.000 1.282 125 E CA 1.108 57.459 56.400 -0.081 0.000 0.707 125 E CB -1.277 28.293 29.700 -0.216 0.000 1.150 125 E HN 0.874 nan 8.360 nan 0.000 0.362 126 N N -1.035 117.788 118.700 0.205 0.000 2.878 126 N HA -0.195 4.545 4.740 0.001 0.000 0.247 126 N C -0.837 174.919 175.510 0.410 0.000 1.021 126 N CA 1.970 55.207 53.050 0.312 0.000 0.873 126 N CB -0.287 38.322 38.487 0.205 0.000 1.128 126 N HN 0.469 nan 8.380 nan 0.000 0.571 127 K N -0.500 120.081 120.400 0.301 0.000 2.328 127 K HA 0.507 4.827 4.320 0.001 0.000 0.246 127 K C -0.931 175.622 176.600 -0.079 0.000 0.955 127 K CA -0.658 55.710 56.287 0.135 0.000 0.817 127 K CB 1.540 34.100 32.500 0.100 0.000 1.208 127 K HN 0.011 nan 8.250 nan 0.000 0.432 128 F N 1.431 121.010 119.950 -0.619 0.000 2.508 128 F HA 0.422 4.950 4.527 0.001 0.000 0.325 128 F C -1.279 174.161 175.800 -0.599 0.000 1.090 128 F CA -0.553 57.056 58.000 -0.652 0.000 0.945 128 F CB 1.104 39.475 39.000 -1.049 0.000 1.156 128 F HN 0.353 nan 8.300 nan 0.000 0.463 129 Y N 5.586 125.251 120.300 -1.059 0.000 2.361 129 Y HA 0.653 5.203 4.550 0.001 0.000 0.337 129 Y C -0.652 174.777 175.900 -0.786 0.000 0.965 129 Y CA -1.098 56.475 58.100 -0.878 0.000 1.091 129 Y CB 1.634 39.284 38.460 -1.349 0.000 1.182 129 Y HN 0.301 nan 8.280 nan 0.000 0.450 130 I N 3.493 123.908 120.570 -0.259 0.000 2.499 130 I HA 0.310 4.480 4.170 0.001 0.000 0.288 130 I C -0.849 175.252 176.117 -0.027 0.000 1.048 130 I CA -0.818 60.428 61.300 -0.091 0.000 1.062 130 I CB 1.839 39.876 38.000 0.063 0.000 1.238 130 I HN 0.525 nan 8.210 nan 0.000 0.426 131 N N 8.130 126.840 118.700 0.017 0.000 2.417 131 N HA 0.381 5.121 4.740 0.001 0.000 0.274 131 N C -2.122 173.497 175.510 0.181 0.000 0.987 131 N CA -2.153 50.943 53.050 0.077 0.000 0.912 131 N CB 2.485 41.005 38.487 0.055 0.000 1.177 131 N HN 0.277 nan 8.380 nan 0.000 0.490 132 P HA 0.116 nan 4.420 nan 0.000 0.245 132 P C 0.778 178.226 177.300 0.247 0.000 1.212 132 P CA 0.425 63.658 63.100 0.222 0.000 0.774 132 P CB 0.084 31.894 31.700 0.183 0.000 0.999 133 G N 0.751 109.704 108.800 0.255 0.000 2.598 133 G HA2 -0.243 3.718 3.960 0.001 0.000 0.269 133 G HA3 -0.243 3.718 3.960 0.001 0.000 0.269 133 G C -0.403 174.605 174.900 0.181 0.000 1.289 133 G CA 0.058 45.306 45.100 0.247 0.000 0.926 133 G HN 0.513 nan 8.290 nan 0.000 0.567 134 S N -0.211 115.571 115.700 0.136 0.000 2.437 134 S HA 0.673 5.143 4.470 0.001 0.000 0.305 134 S C 1.213 175.898 174.600 0.142 0.000 1.109 134 S CA 0.508 58.717 58.200 0.016 0.000 1.099 134 S CB 1.333 64.384 63.200 -0.248 0.000 1.004 134 S HN 2.067 nan 8.310 nan 0.000 0.475 135 A N 3.526 126.448 122.820 0.170 0.000 2.119 135 A HA 0.069 4.389 4.320 0.001 0.000 0.217 135 A C 1.887 179.651 177.584 0.301 0.000 1.153 135 A CA 1.472 53.705 52.037 0.327 0.000 0.692 135 A CB -0.788 18.361 19.000 0.247 0.000 0.799 135 A HN 1.002 nan 8.150 nan 0.000 0.458 136 T N -4.622 110.011 114.554 0.132 0.000 3.086 136 T HA 0.397 4.748 4.350 0.001 0.000 0.250 136 T C 1.298 176.021 174.700 0.039 0.000 1.074 136 T CA 0.878 63.017 62.100 0.064 0.000 0.988 136 T CB -0.003 68.885 68.868 0.032 0.000 0.988 136 T HN 1.526 nan 8.240 nan 0.000 0.530 137 G N 1.868 110.705 108.800 0.061 0.000 2.249 137 G HA2 -0.049 3.911 3.960 0.001 0.000 0.273 137 G HA3 -0.049 3.911 3.960 0.001 0.000 0.273 137 G C 0.311 175.241 174.900 0.051 0.000 1.036 137 G CA -0.077 45.060 45.100 0.063 0.000 0.824 137 G HN 1.190 nan 8.290 nan 0.000 0.504 138 A N -0.222 122.589 122.820 -0.016 0.000 2.531 138 A HA 0.540 4.860 4.320 0.001 0.000 0.236 138 A C 0.699 178.326 177.584 0.073 0.000 1.062 138 A CA 0.276 52.276 52.037 -0.060 0.000 0.760 138 A CB 0.043 18.941 19.000 -0.171 0.000 0.995 138 A HN 1.735 nan 8.150 nan 0.000 0.501 139 Y N 1.912 122.275 120.300 0.104 0.000 2.550 139 Y HA 0.383 4.934 4.550 0.001 0.000 0.343 139 Y C 0.421 176.372 175.900 0.085 0.000 1.245 139 Y CA -0.713 57.441 58.100 0.089 0.000 1.462 139 Y CB 0.180 38.650 38.460 0.015 0.000 1.340 139 Y HN 0.832 nan 8.280 nan 0.000 0.604 140 N N 1.416 120.198 118.700 0.136 0.000 2.938 140 N HA 0.555 5.295 4.740 0.001 0.000 0.335 140 N C 0.736 176.272 175.510 0.042 0.000 1.358 140 N CA -0.326 52.633 53.050 -0.151 0.000 0.812 140 N CB 0.203 38.496 38.487 -0.323 0.000 1.233 140 N HN 0.825 nan 8.380 nan 0.000 0.593 141 A N 0.089 122.886 122.820 -0.038 0.000 1.842 141 A HA -0.080 4.240 4.320 0.001 0.000 0.217 141 A C 2.161 179.756 177.584 0.019 0.000 1.206 141 A CA 2.033 54.078 52.037 0.014 0.000 0.630 141 A CB -1.478 17.526 19.000 0.006 0.000 0.839 141 A HN 0.576 nan 8.150 nan 0.000 0.447 142 L N -1.011 120.217 121.223 0.010 0.000 2.072 142 L HA -0.020 4.320 4.340 0.001 0.000 0.205 142 L C 0.600 177.480 176.870 0.015 0.000 1.079 142 L CA 0.813 55.659 54.840 0.010 0.000 0.752 142 L CB -0.585 41.480 42.059 0.010 0.000 0.906 142 L HN 0.490 nan 8.230 nan 0.000 0.436 143 E N -1.111 119.111 120.200 0.037 0.000 2.277 143 E HA 0.308 4.659 4.350 0.001 0.000 0.266 143 E C -0.145 176.510 176.600 0.091 0.000 0.901 143 E CA -0.277 56.154 56.400 0.051 0.000 0.782 143 E CB 1.601 31.335 29.700 0.056 0.000 1.228 143 E HN -0.080 nan 8.360 nan 0.000 0.424 144 T N -1.485 113.112 114.554 0.072 0.000 2.971 144 T HA 0.083 4.434 4.350 0.001 0.000 0.252 144 T C 0.603 175.358 174.700 0.092 0.000 1.022 144 T CA -0.210 61.943 62.100 0.088 0.000 0.980 144 T CB -0.004 68.881 68.868 0.028 0.000 1.044 144 T HN 0.151 nan 8.240 nan 0.000 0.501 145 N N 1.769 120.514 118.700 0.076 0.000 2.839 145 N HA 0.323 5.063 4.740 0.001 0.000 0.314 145 N C -0.839 174.721 175.510 0.084 0.000 1.449 145 N CA -0.312 52.779 53.050 0.069 0.000 1.050 145 N CB -0.129 38.386 38.487 0.048 0.000 1.364 145 N HN 0.305 nan 8.380 nan 0.000 0.512 146 I N 1.157 121.792 120.570 0.108 0.000 2.588 146 I HA 0.106 4.276 4.170 0.001 0.000 0.283 146 I C 0.840 177.025 176.117 0.113 0.000 1.119 146 I CA -0.299 61.078 61.300 0.129 0.000 1.419 146 I CB 0.472 38.572 38.000 0.167 0.000 1.394 146 I HN 0.090 nan 8.210 nan 0.000 0.562 147 I N 8.369 129.015 120.570 0.126 0.000 2.337 147 I HA 0.146 4.316 4.170 0.001 0.000 0.291 147 I C -1.946 174.259 176.117 0.147 0.000 1.046 147 I CA -1.617 59.751 61.300 0.114 0.000 1.324 147 I CB 0.711 38.782 38.000 0.119 0.000 1.409 147 I HN 0.268 nan 8.210 nan 0.000 0.494 148 P HA 0.042 nan 4.420 nan 0.000 0.265 148 P C -0.824 176.744 177.300 0.447 0.000 1.193 148 P CA 0.088 63.329 63.100 0.236 0.000 0.765 148 P CB 0.589 32.313 31.700 0.040 0.000 0.823 149 S N 2.003 117.976 115.700 0.455 0.000 2.596 149 S HA 0.882 5.353 4.470 0.001 0.000 0.270 149 S C -1.008 173.708 174.600 0.193 0.000 1.155 149 S CA -0.778 57.586 58.200 0.272 0.000 0.827 149 S CB 1.451 64.678 63.200 0.045 0.000 1.130 149 S HN 0.435 nan 8.310 nan 0.000 0.467 150 F N -1.280 118.570 119.950 -0.167 0.000 2.789 150 F HA 0.918 5.446 4.527 0.000 0.000 0.319 150 F C -2.076 173.710 175.800 -0.023 0.000 1.168 150 F CA -1.243 56.680 58.000 -0.128 0.000 0.934 150 F CB 0.868 39.715 39.000 -0.255 0.000 1.375 150 F HN 0.546 nan 8.300 nan 0.000 0.480 151 V N 2.175 122.199 119.914 0.184 0.000 2.789 151 V HA 0.563 4.684 4.120 0.001 0.000 0.311 151 V C -0.892 175.381 176.094 0.298 0.000 1.073 151 V CA -0.756 61.632 62.300 0.147 0.000 0.921 151 V CB 2.004 33.922 31.823 0.158 0.000 1.009 151 V HN 0.763 nan 8.190 nan 0.000 0.426 152 L N 4.896 126.304 121.223 0.308 0.000 2.341 152 L HA 0.653 4.994 4.340 0.001 0.000 0.278 152 L C -0.528 176.501 176.870 0.264 0.000 1.005 152 L CA -0.394 54.623 54.840 0.295 0.000 0.818 152 L CB 1.918 44.163 42.059 0.309 0.000 1.259 152 L HN 0.485 nan 8.230 nan 0.000 0.418 153 M N 2.773 122.474 119.600 0.168 0.000 2.294 153 M HA 0.318 4.799 4.480 0.001 0.000 0.335 153 M C -1.152 175.210 176.300 0.102 0.000 1.079 153 M CA -0.565 54.793 55.300 0.098 0.000 0.982 153 M CB 2.010 34.608 32.600 -0.003 0.000 1.651 153 M HN 0.341 nan 8.290 nan 0.000 0.437 154 D N 4.420 124.889 120.400 0.116 0.000 2.427 154 D HA 0.470 5.111 4.640 0.001 0.000 0.226 154 D C -1.187 175.128 176.300 0.024 0.000 1.076 154 D CA -0.170 53.895 54.000 0.107 0.000 0.849 154 D CB 0.661 41.591 40.800 0.217 0.000 1.052 154 D HN 0.508 nan 8.370 nan 0.000 0.515 155 I N 3.024 123.605 120.570 0.018 0.000 2.354 155 I HA 0.308 4.478 4.170 0.001 0.000 0.292 155 I C 0.015 176.168 176.117 0.059 0.000 0.989 155 I CA -0.590 60.707 61.300 -0.004 0.000 1.188 155 I CB 1.619 39.618 38.000 -0.002 0.000 1.342 155 I HN 0.185 nan 8.210 nan 0.000 0.457 156 Q N 5.137 124.980 119.800 0.073 0.000 2.309 156 Q HA 0.495 4.836 4.340 0.001 0.000 0.254 156 Q C -0.048 176.008 176.000 0.094 0.000 0.938 156 Q CA 0.056 55.905 55.803 0.077 0.000 0.789 156 Q CB 2.085 30.851 28.738 0.047 0.000 1.313 156 Q HN 0.942 nan 8.270 nan 0.000 0.438 157 A N 2.156 125.030 122.820 0.089 0.000 5.218 157 A HA -0.287 4.034 4.320 0.001 0.000 0.318 157 A C 0.635 178.268 177.584 0.081 0.000 1.887 157 A CA 1.707 53.775 52.037 0.051 0.000 0.712 157 A CB -1.878 17.133 19.000 0.018 0.000 1.343 157 A HN 0.706 nan 8.150 nan 0.000 0.377 158 S N 0.627 116.351 115.700 0.041 0.000 2.597 158 S HA 0.416 4.887 4.470 0.001 0.000 0.224 158 S C 0.154 174.848 174.600 0.157 0.000 0.955 158 S CA 0.857 59.084 58.200 0.045 0.000 0.933 158 S CB 0.017 63.176 63.200 -0.068 0.000 0.788 158 S HN 0.853 nan 8.310 nan 0.000 0.488 159 T N 1.952 116.580 114.554 0.123 0.000 2.824 159 T HA 0.539 4.889 4.350 0.001 0.000 0.282 159 T C -0.598 174.035 174.700 -0.112 0.000 0.993 159 T CA -0.374 61.703 62.100 -0.038 0.000 0.967 159 T CB 1.897 70.743 68.868 -0.038 0.000 0.960 159 T HN -0.118 nan 8.240 nan 0.000 0.441 160 V N 3.687 123.441 119.914 -0.267 0.000 2.448 160 V HA 0.492 4.613 4.120 0.001 0.000 0.295 160 V C -0.346 175.597 176.094 -0.253 0.000 1.025 160 V CA -0.791 61.317 62.300 -0.319 0.000 0.859 160 V CB 1.917 33.462 31.823 -0.463 0.000 0.988 160 V HN 0.702 nan 8.190 nan 0.000 0.431 161 V N 3.692 123.491 119.914 -0.192 0.000 2.328 161 V HA 0.355 4.476 4.120 0.001 0.000 0.278 161 V C 0.376 176.308 176.094 -0.270 0.000 1.021 161 V CA -0.293 61.857 62.300 -0.250 0.000 0.838 161 V CB 1.636 33.340 31.823 -0.198 0.000 0.999 161 V HN 0.928 nan 8.190 nan 0.000 0.447 162 T N 5.512 119.863 114.554 -0.340 0.000 2.771 162 T HA 0.496 4.847 4.350 0.001 0.000 0.291 162 T C -0.711 173.823 174.700 -0.276 0.000 0.954 162 T CA 0.121 62.107 62.100 -0.190 0.000 1.045 162 T CB 0.125 68.920 68.868 -0.121 0.000 0.917 162 T HN 0.431 nan 8.240 nan 0.000 0.484 163 Y N 1.982 122.254 120.300 -0.047 0.000 2.331 163 Y HA 0.461 5.012 4.550 0.002 0.000 0.338 163 Y C 0.095 175.867 175.900 -0.214 0.000 0.976 163 Y CA -1.037 56.963 58.100 -0.167 0.000 1.137 163 Y CB 1.004 39.357 38.460 -0.178 0.000 1.172 163 Y HN 0.293 nan 8.280 nan 0.000 0.478 164 V N 4.935 124.727 119.914 -0.204 0.000 2.383 164 V HA 0.231 4.352 4.120 0.001 0.000 0.275 164 V C -0.798 174.982 176.094 -0.524 0.000 1.036 164 V CA -1.085 61.023 62.300 -0.320 0.000 0.889 164 V CB -0.010 31.584 31.823 -0.382 0.000 0.985 164 V HN 0.526 nan 8.190 nan 0.000 0.459 165 Y N 3.637 123.568 120.300 -0.615 0.000 2.328 165 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 165 Y C 0.514 176.175 175.900 -0.398 0.000 1.008 165 Y CA -0.391 57.338 58.100 -0.619 0.000 1.129 165 Y CB 1.259 38.971 38.460 -1.246 0.000 1.185 165 Y HN 0.584 nan 8.280 nan 0.000 0.476 166 Q N 2.888 122.701 119.800 0.021 0.000 2.397 166 Q HA 0.510 4.851 4.340 0.001 0.000 0.275 166 Q C -1.338 174.826 176.000 0.274 0.000 1.090 166 Q CA -1.000 54.905 55.803 0.171 0.000 0.809 166 Q CB 3.084 31.807 28.738 -0.025 0.000 1.362 166 Q HN 0.610 nan 8.270 nan 0.000 0.431 167 L N 3.797 125.151 121.223 0.219 0.000 2.272 167 L HA 0.500 4.841 4.340 0.001 0.000 0.284 167 L C -1.227 175.650 176.870 0.012 0.000 1.045 167 L CA -0.319 54.529 54.840 0.012 0.000 0.842 167 L CB 0.442 42.327 42.059 -0.290 0.000 1.224 167 L HN 0.565 nan 8.230 nan 0.000 0.430 168 I N 4.310 124.896 120.570 0.026 0.000 2.420 168 I HA 0.416 4.587 4.170 0.001 0.000 0.282 168 I C 0.889 177.014 176.117 0.014 0.000 1.019 168 I CA -0.222 61.092 61.300 0.022 0.000 1.130 168 I CB 1.464 39.483 38.000 0.031 0.000 1.262 168 I HN 0.781 nan 8.210 nan 0.000 0.454 169 G N 5.577 114.380 108.800 0.005 0.000 2.543 169 G HA2 -0.293 3.668 3.960 0.001 0.000 0.286 169 G HA3 -0.293 3.668 3.960 0.001 0.000 0.286 169 G C 0.536 175.434 174.900 -0.004 0.000 1.153 169 G CA 0.469 45.571 45.100 0.003 0.000 0.968 169 G HN 0.525 nan 8.290 nan 0.000 0.544 170 D N 1.839 122.240 120.400 0.003 0.000 2.289 170 D HA 0.183 4.824 4.640 0.001 0.000 0.207 170 D C 0.356 176.662 176.300 0.009 0.000 0.966 170 D CA 1.137 55.139 54.000 0.002 0.000 0.868 170 D CB 0.067 40.871 40.800 0.007 0.000 0.943 170 D HN 0.398 nan 8.370 nan 0.000 0.514 171 D N -0.400 120.012 120.400 0.020 0.000 2.433 171 D HA 0.247 4.888 4.640 0.001 0.000 0.236 171 D C -0.294 176.044 176.300 0.063 0.000 1.026 171 D CA -0.670 53.353 54.000 0.039 0.000 0.884 171 D CB 2.864 43.685 40.800 0.035 0.000 1.384 171 D HN -0.312 nan 8.370 nan 0.000 0.477 172 V N 2.129 122.108 119.914 0.107 0.000 2.455 172 V HA 0.162 4.283 4.120 0.001 0.000 0.273 172 V C 0.480 176.635 176.094 0.102 0.000 1.045 172 V CA -0.106 62.301 62.300 0.179 0.000 0.976 172 V CB 0.452 32.447 31.823 0.288 0.000 0.993 172 V HN 0.226 nan 8.190 nan 0.000 0.475 173 K N 4.050 124.488 120.400 0.063 0.000 2.221 173 K HA 0.682 5.003 4.320 0.001 0.000 0.258 173 K C -1.215 175.324 176.600 -0.102 0.000 0.944 173 K CA -0.673 55.608 56.287 -0.009 0.000 0.823 173 K CB 2.443 34.938 32.500 -0.007 0.000 1.113 173 K HN 0.419 nan 8.250 nan 0.000 0.431 174 V N 2.143 121.965 119.914 -0.154 0.000 2.448 174 V HA 0.278 4.398 4.120 0.001 0.000 0.295 174 V C -0.114 175.869 176.094 -0.186 0.000 1.025 174 V CA -0.821 61.301 62.300 -0.297 0.000 0.859 174 V CB 1.625 33.236 31.823 -0.353 0.000 0.988 174 V HN 0.743 nan 8.190 nan 0.000 0.431 175 E N 3.853 123.932 120.200 -0.200 0.000 2.191 175 E HA 0.532 4.882 4.350 0.001 0.000 0.274 175 E C -0.785 175.722 176.600 -0.155 0.000 0.948 175 E CA -0.891 55.438 56.400 -0.117 0.000 0.802 175 E CB 1.719 31.384 29.700 -0.058 0.000 1.137 175 E HN 0.577 nan 8.360 nan 0.000 0.397 176 R N 5.354 125.759 120.500 -0.159 0.000 2.409 176 R HA 0.415 4.756 4.340 0.001 0.000 0.313 176 R C -1.036 175.142 176.300 -0.203 0.000 0.953 176 R CA -0.460 55.447 56.100 -0.321 0.000 0.849 176 R CB 0.641 30.756 30.300 -0.308 0.000 1.171 176 R HN 0.519 nan 8.270 nan 0.000 0.458 177 I N 3.154 123.605 120.570 -0.199 0.000 2.418 177 I HA 0.286 4.456 4.170 0.001 0.000 0.287 177 I C -0.291 175.751 176.117 -0.126 0.000 1.008 177 I CA -0.759 60.514 61.300 -0.043 0.000 1.104 177 I CB 2.100 40.199 38.000 0.165 0.000 1.264 177 I HN 0.547 nan 8.210 nan 0.000 0.438 178 E N 5.642 125.802 120.200 -0.066 0.000 2.216 178 E HA 0.320 4.671 4.350 0.001 0.000 0.279 178 E C -1.831 174.779 176.600 0.017 0.000 0.997 178 E CA -0.580 55.772 56.400 -0.080 0.000 0.817 178 E CB 1.632 31.301 29.700 -0.052 0.000 1.096 178 E HN 0.475 nan 8.360 nan 0.000 0.393 179 Y N 3.805 123.976 120.300 -0.215 0.000 2.331 179 Y HA 0.390 4.941 4.550 0.001 0.000 0.326 179 Y C -1.602 174.255 175.900 -0.073 0.000 1.020 179 Y CA -1.122 56.886 58.100 -0.154 0.000 1.136 179 Y CB 1.106 39.307 38.460 -0.431 0.000 1.157 179 Y HN 0.401 nan 8.280 nan 0.000 0.444 180 K N 5.706 125.940 120.400 -0.277 0.000 2.274 180 K HA 0.396 4.716 4.320 0.001 0.000 0.262 180 K C -1.165 175.188 176.600 -0.411 0.000 0.961 180 K CA -0.758 55.325 56.287 -0.339 0.000 0.833 180 K CB 1.158 33.587 32.500 -0.118 0.000 1.102 180 K HN 0.651 nan 8.250 nan 0.000 0.436 181 K N 2.997 123.139 120.400 -0.430 0.000 2.297 181 K HA 0.181 4.501 4.320 0.001 0.000 0.286 181 K C -0.609 175.940 176.600 -0.084 0.000 1.053 181 K CA -0.231 55.936 56.287 -0.200 0.000 0.940 181 K CB 0.792 33.232 32.500 -0.100 0.000 1.019 181 K HN 0.756 nan 8.250 nan 0.000 0.475 182 S N 0.000 115.691 115.700 -0.014 0.000 2.498 182 S HA 0.000 4.471 4.470 0.001 0.000 0.327 182 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 182 S CB 0.000 63.212 63.200 0.020 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517