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 2wpo_1_A DATA FIRST_RESID 4 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXL DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDDVEQ XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVMQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP FRSDSYGLLG NSVDAMYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.288 176.300 -0.020 0.000 2.045 4 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 4 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 5 E N 0.334 120.523 120.200 -0.018 0.000 2.364 5 E HA 0.002 nan 4.350 nan 0.000 0.196 5 E C 1.365 177.951 176.600 -0.023 0.000 0.990 5 E CA 1.049 57.438 56.400 -0.018 0.000 0.886 5 E CB -0.099 29.592 29.700 -0.014 0.000 0.866 5 E HN 0.206 8.557 8.360 -0.016 0.000 0.493 6 Q N 1.257 121.043 119.800 -0.023 0.000 2.135 6 Q HA -0.297 nan 4.340 nan 0.000 0.204 6 Q C 2.280 178.258 176.000 -0.036 0.000 0.981 6 Q CA 3.127 58.913 55.803 -0.027 0.000 0.856 6 Q CB -0.711 28.012 28.738 -0.025 0.000 0.902 6 Q HN 0.201 8.458 8.270 -0.021 0.000 0.425 7 Q N -1.077 118.700 119.800 -0.038 0.000 2.030 7 Q HA -0.283 nan 4.340 nan 0.000 0.204 7 Q C 2.248 178.218 176.000 -0.050 0.000 0.986 7 Q CA 3.198 58.972 55.803 -0.048 0.000 0.843 7 Q CB -0.697 28.015 28.738 -0.044 0.000 0.904 7 Q HN 0.220 8.461 8.270 -0.032 0.010 0.420 8 S N -1.444 114.233 115.700 -0.040 0.000 2.481 8 S HA -0.238 nan 4.470 nan 0.000 0.231 8 S C 1.606 176.184 174.600 -0.037 0.000 0.996 8 S CA 2.253 60.431 58.200 -0.037 0.000 0.942 8 S CB -0.333 62.851 63.200 -0.027 0.000 0.768 8 S HN -0.420 7.795 8.310 -0.033 0.076 0.520 9 Q N -0.046 119.732 119.800 -0.036 0.000 2.119 9 Q HA -0.155 nan 4.340 nan 0.000 0.201 9 Q C 2.185 178.156 176.000 -0.049 0.000 0.972 9 Q CA 2.747 58.529 55.803 -0.035 0.000 0.847 9 Q CB 0.380 29.099 28.738 -0.031 0.000 0.903 9 Q HN -0.080 7.980 8.270 -0.036 0.189 0.433 10 A N -0.619 122.165 122.820 -0.061 0.000 1.975 10 A HA -0.025 nan 4.320 nan 0.000 0.215 10 A C 2.211 179.740 177.584 -0.091 0.000 1.170 10 A CA 2.520 54.508 52.037 -0.081 0.000 0.656 10 A CB -0.181 18.765 19.000 -0.090 0.000 0.821 10 A HN -0.280 7.737 8.150 -0.057 0.098 0.449 11 V N -2.484 117.381 119.914 -0.082 0.000 3.541 11 V HA -0.175 nan 4.120 nan 0.000 0.272 11 V C -0.216 175.838 176.094 -0.067 0.000 1.215 11 V CA 0.107 62.357 62.300 -0.084 0.000 1.176 11 V CB -2.195 29.585 31.823 -0.072 0.000 0.854 11 V HN -0.364 7.702 8.190 -0.072 0.081 0.496 12 A N 0.592 123.377 122.820 -0.059 0.000 2.366 12 A HA 0.277 nan 4.320 nan 0.000 0.249 12 A C -2.321 175.226 177.584 -0.062 0.000 1.084 12 A CA -2.189 49.820 52.037 -0.046 0.000 0.794 12 A CB -0.415 18.567 19.000 -0.030 0.000 1.034 12 A HN -0.703 7.296 8.150 -0.063 0.113 0.491 13 P HA -0.131 nan 4.420 nan 0.000 0.266 13 P C -1.577 175.627 177.300 -0.161 0.000 1.195 13 P CA 0.354 63.363 63.100 -0.151 0.000 0.768 13 P CB 0.206 31.783 31.700 -0.205 0.000 0.838 14 V N 2.257 122.052 119.914 -0.198 0.000 2.495 14 V HA 0.551 nan 4.120 nan 0.000 0.298 14 V C -1.090 174.871 176.094 -0.221 0.000 1.031 14 V CA -0.715 61.533 62.300 -0.088 0.000 0.871 14 V CB 2.212 34.056 31.823 0.035 0.000 0.988 14 V HN -0.099 7.962 8.190 -0.215 0.000 0.432 15 Y N 5.409 125.691 120.300 -0.030 0.000 2.458 15 Y HA 0.713 nan 4.550 nan 0.000 0.322 15 Y C -1.476 174.346 175.900 -0.130 0.000 1.259 15 Y CA -0.521 57.509 58.100 -0.117 0.000 1.302 15 Y CB 2.547 40.921 38.460 -0.143 0.000 1.314 15 Y HN 0.704 9.115 8.280 0.220 0.000 0.509 16 V N -1.270 118.592 119.914 -0.086 0.000 3.000 16 V HA 0.647 nan 4.120 nan 0.000 0.300 16 V C -2.450 173.488 176.094 -0.260 0.000 1.251 16 V CA -1.034 61.066 62.300 -0.333 0.000 0.972 16 V CB 4.264 35.642 31.823 -0.743 0.000 1.065 16 V HN -0.041 8.118 8.190 -0.051 0.000 0.431 17 G N 4.120 112.777 108.800 -0.238 0.000 2.672 17 G HA2 0.901 nan 3.960 nan 0.000 0.292 17 G HA3 0.901 nan 3.960 nan 0.000 0.292 17 G C -2.917 171.611 174.900 -0.620 0.000 1.375 17 G CA -1.217 43.606 45.100 -0.461 0.000 0.890 17 G HN 0.575 8.770 8.290 -0.158 0.000 0.476 18 G N -2.420 105.533 108.800 -1.411 0.000 2.368 18 G HA2 0.063 nan 3.960 nan 0.000 0.303 18 G HA3 0.063 nan 3.960 nan 0.000 0.303 18 G C -2.150 172.141 174.900 -1.014 0.000 1.590 18 G CA 0.329 44.845 45.100 -0.973 0.000 0.938 18 G HN -0.503 6.470 8.290 -2.195 0.000 0.675 19 F N 0.438 120.126 119.950 -0.436 0.000 2.484 19 F HA 0.060 nan 4.527 nan 0.000 0.360 19 F C -0.228 175.465 175.800 -0.178 0.000 1.101 19 F CA 1.712 59.566 58.000 -0.244 0.000 1.251 19 F CB 0.849 39.799 39.000 -0.084 0.000 1.132 19 F HN 0.266 8.566 8.300 -0.000 0.000 0.570 20 L N 0.977 122.210 121.223 0.017 0.000 2.585 20 L HA 0.064 nan 4.340 nan 0.000 0.226 20 L C -1.400 175.525 176.870 0.091 0.000 1.113 20 L CA -0.036 54.819 54.840 0.026 0.000 0.876 20 L CB 0.455 42.512 42.059 -0.004 0.000 1.072 20 L HN 0.712 8.830 8.230 -0.003 0.110 0.468 21 A N -5.219 117.661 122.820 0.100 0.000 2.573 21 A HA 0.065 nan 4.320 nan 0.000 0.312 21 A C -2.272 175.262 177.584 -0.084 0.000 1.041 21 A CA 0.164 52.236 52.037 0.058 0.000 0.880 21 A CB 1.977 21.046 19.000 0.115 0.000 1.249 21 A HN -0.921 7.261 8.150 0.148 0.057 0.385 22 R N 3.163 123.603 120.500 -0.100 0.000 2.215 22 R HA 0.444 nan 4.340 nan 0.000 0.337 22 R C 0.371 176.612 176.300 -0.099 0.000 1.010 22 R CA -2.816 53.139 56.100 -0.243 0.000 0.871 22 R CB 0.128 30.285 30.300 -0.238 0.000 1.134 22 R HN 0.648 8.908 8.270 -0.017 0.000 0.477 23 Y N 1.543 121.841 120.300 -0.003 0.000 2.425 23 Y HA -0.359 nan 4.550 nan 0.000 0.285 23 Y C 0.687 176.584 175.900 -0.006 0.000 1.170 23 Y CA 1.030 59.130 58.100 0.001 0.000 1.304 23 Y CB -0.864 37.598 38.460 0.004 0.000 0.972 23 Y HN -0.021 7.820 8.280 -0.731 0.000 0.558 24 D N -3.748 116.704 120.400 0.086 0.000 2.722 24 D HA 0.027 nan 4.640 nan 0.000 0.239 24 D C 0.043 176.371 176.300 0.046 0.000 1.249 24 D CA -0.616 53.415 54.000 0.051 0.000 0.830 24 D CB -0.145 40.660 40.800 0.008 0.000 1.025 24 D HN -0.178 8.105 8.370 0.007 0.092 0.486 25 Q N -0.555 119.282 119.800 0.061 0.000 2.263 25 Q HA 0.187 nan 4.340 nan 0.000 0.266 25 Q C -1.045 174.989 176.000 0.056 0.000 1.002 25 Q CA -1.079 54.763 55.803 0.065 0.000 0.790 25 Q CB 2.478 31.261 28.738 0.074 0.000 1.272 25 Q HN -0.668 7.563 8.270 0.079 0.086 0.435 26 S N 4.504 120.228 115.700 0.040 0.000 2.505 26 S HA 0.289 nan 4.470 nan 0.000 0.276 26 S C -0.765 173.848 174.600 0.022 0.000 1.274 26 S CA -1.987 56.230 58.200 0.028 0.000 1.053 26 S CB 0.566 63.776 63.200 0.016 0.000 0.919 26 S HN 0.265 8.599 8.310 0.039 0.000 0.490 27 P HA 0.133 nan 4.420 nan 0.000 0.274 27 P C -1.123 176.183 177.300 0.011 0.000 1.246 27 P CA -0.540 62.576 63.100 0.026 0.000 0.795 27 P CB 0.560 32.281 31.700 0.036 0.000 1.006 28 D N 0.385 120.789 120.400 0.008 0.000 2.146 28 D HA -0.147 nan 4.640 nan 0.000 0.209 28 D C -0.024 176.280 176.300 0.008 0.000 0.973 28 D CA 1.973 55.973 54.000 0.000 0.000 0.860 28 D CB 0.015 40.813 40.800 -0.004 0.000 1.015 28 D HN 0.490 8.869 8.370 0.014 0.000 0.465 29 E N -0.086 120.123 120.200 0.014 0.000 2.227 29 E HA 0.189 nan 4.350 nan 0.000 0.282 29 E C 0.296 176.908 176.600 0.021 0.000 1.015 29 E CA -0.628 55.782 56.400 0.016 0.000 0.823 29 E CB 0.637 30.348 29.700 0.018 0.000 1.081 29 E HN -0.350 8.021 8.360 0.018 0.000 0.396 30 A N 6.578 129.409 122.820 0.018 0.000 2.032 30 A HA -0.343 nan 4.320 nan 0.000 0.221 30 A C 1.350 178.950 177.584 0.027 0.000 1.165 30 A CA 3.025 55.074 52.037 0.019 0.000 0.645 30 A CB -0.461 18.547 19.000 0.014 0.000 0.807 30 A HN 0.695 8.854 8.150 0.014 0.000 0.453 31 E N -2.982 117.234 120.200 0.028 0.000 2.515 31 E HA -0.171 nan 4.350 nan 0.000 0.201 31 E C 0.907 177.537 176.600 0.050 0.000 1.071 31 E CA 1.677 58.098 56.400 0.035 0.000 0.880 31 E CB -1.039 28.678 29.700 0.027 0.000 0.828 31 E HN 0.389 8.727 8.360 0.023 0.035 0.540 32 L N -2.029 119.224 121.223 0.050 0.000 2.607 32 L HA 0.082 nan 4.340 nan 0.000 0.228 32 L C -0.157 176.756 176.870 0.073 0.000 1.123 32 L CA -0.885 53.994 54.840 0.065 0.000 0.890 32 L CB -0.023 42.071 42.059 0.058 0.000 1.103 32 L HN -0.139 7.928 8.230 0.040 0.187 0.468 33 L N 1.944 123.201 121.223 0.057 0.000 2.534 33 L HA -0.145 nan 4.340 nan 0.000 0.271 33 L C -1.255 175.644 176.870 0.047 0.000 1.178 33 L CA 1.359 56.226 54.840 0.045 0.000 0.907 33 L CB -0.292 41.780 42.059 0.023 0.000 1.164 33 L HN -0.674 7.518 8.230 0.049 0.067 0.482 34 L N 6.853 128.110 121.223 0.057 0.000 2.470 34 L HA 0.441 nan 4.340 nan 0.000 0.256 34 L C -2.122 174.773 176.870 0.042 0.000 1.357 34 L CA -2.894 51.973 54.840 0.045 0.000 0.902 34 L CB 1.014 43.167 42.059 0.156 0.000 1.121 34 L HN -0.116 8.160 8.230 0.077 0.000 0.507 35 P HA 0.175 nan 4.420 nan 0.000 0.272 35 P C -0.146 176.917 177.300 -0.395 0.000 1.230 35 P CA -0.575 62.415 63.100 -0.183 0.000 0.788 35 P CB 1.094 32.681 31.700 -0.187 0.000 0.949 36 R N 2.544 122.586 120.500 -0.764 0.000 2.080 36 R HA -0.498 nan 4.340 nan 0.000 0.236 36 R C 1.274 177.295 176.300 -0.466 0.000 1.137 36 R CA 3.908 59.331 56.100 -1.130 0.000 0.943 36 R CB -0.536 29.146 30.300 -1.031 0.000 0.846 36 R HN 0.672 8.566 8.270 -0.627 0.000 0.431 37 D N -4.441 115.767 120.400 -0.319 0.000 2.104 37 D HA -0.262 nan 4.640 nan 0.000 0.194 37 D C 2.244 178.417 176.300 -0.212 0.000 0.994 37 D CA 3.256 57.141 54.000 -0.192 0.000 0.830 37 D CB -1.718 39.000 40.800 -0.137 0.000 0.959 37 D HN 0.429 8.607 8.370 -0.320 0.000 0.452 38 V N 0.715 120.420 119.914 -0.349 0.000 2.252 38 V HA -0.425 nan 4.120 nan 0.000 0.249 38 V C 1.938 177.618 176.094 -0.690 0.000 1.056 38 V CA 3.566 65.476 62.300 -0.650 0.000 1.022 38 V CB -0.695 30.616 31.823 -0.852 0.000 0.641 38 V HN -0.282 7.707 8.190 -0.334 0.000 0.445 39 V N -1.119 118.567 119.914 -0.380 0.000 2.252 39 V HA -0.633 nan 4.120 nan 0.000 0.249 39 V C 1.820 178.017 176.094 0.172 0.000 1.056 39 V CA 4.603 66.923 62.300 0.034 0.000 1.022 39 V CB -1.080 30.875 31.823 0.220 0.000 0.641 39 V HN -0.164 7.818 8.190 -0.347 0.000 0.445 40 E N -1.190 119.056 120.200 0.075 0.000 2.055 40 E HA -0.554 nan 4.350 nan 0.000 0.209 40 E C 1.688 178.421 176.600 0.222 0.000 1.036 40 E CA 3.579 60.056 56.400 0.128 0.000 0.849 40 E CB -0.208 29.524 29.700 0.053 0.000 0.767 40 E HN -0.087 8.255 8.360 -0.030 0.000 0.461 41 H N 0.422 119.523 119.070 0.052 0.000 2.261 41 H HA -0.472 nan 4.556 nan 0.000 0.290 41 H C 2.149 177.643 175.328 0.276 0.000 1.081 41 H CA 3.345 59.459 56.048 0.109 0.000 1.196 41 H CB 0.252 30.013 29.762 -0.002 0.000 1.350 41 H HN -0.283 8.079 8.280 0.137 0.000 0.498 42 W N -2.642 118.932 121.300 0.456 0.000 2.301 42 W HA -0.419 nan 4.660 nan 0.000 0.325 42 W C 2.615 179.378 176.519 0.406 0.000 1.250 42 W CA 2.410 59.956 57.345 0.334 0.000 1.261 42 W CB -0.907 28.558 29.460 0.008 0.000 1.157 42 W HN -0.004 8.360 8.180 0.306 0.000 0.473 43 L N -2.397 119.283 121.223 0.762 0.000 2.034 43 L HA -0.569 nan 4.340 nan 0.000 0.217 43 L C 1.442 178.547 176.870 0.391 0.000 1.077 43 L CA 3.593 58.748 54.840 0.525 0.000 0.769 43 L CB -0.864 41.393 42.059 0.330 0.000 0.890 43 L HN 0.092 8.778 8.230 0.759 0.000 0.435 44 H N -2.637 116.560 119.070 0.211 0.000 2.321 44 H HA -0.204 nan 4.556 nan 0.000 0.300 44 H C 1.317 176.707 175.328 0.104 0.000 1.087 44 H CA 1.883 57.998 56.048 0.111 0.000 1.319 44 H CB 0.693 30.479 29.762 0.039 0.000 1.379 44 H HN -0.558 7.966 8.280 0.410 0.002 0.501 45 A N -1.055 121.821 122.820 0.094 0.000 1.940 45 A HA -0.286 nan 4.320 nan 0.000 0.219 45 A C 1.090 178.739 177.584 0.108 0.000 1.176 45 A CA 2.088 54.124 52.037 -0.003 0.000 0.631 45 A CB -0.012 19.033 19.000 0.074 0.000 0.814 45 A HN -0.219 7.965 8.150 0.186 0.078 0.446 54 S N 2.544 118.298 115.700 0.090 0.000 2.163 54 S HA 0.084 nan 4.470 nan 0.000 0.151 54 S C 0.559 175.196 174.600 0.063 0.000 1.382 54 S CA 0.177 58.419 58.200 0.070 0.000 2.383 54 S CB 0.249 63.488 63.200 0.065 0.000 0.325 54 S HN 0.329 8.702 8.310 0.105 0.000 0.349 55 V N 2.867 122.814 119.914 0.055 0.000 2.999 55 V HA -0.106 nan 4.120 nan 0.000 0.307 55 V C -0.353 175.778 176.094 0.062 0.000 1.084 55 V CA 0.090 62.417 62.300 0.045 0.000 1.155 55 V CB 0.662 32.507 31.823 0.036 0.000 0.975 55 V HN -0.296 7.927 8.190 0.055 0.000 0.490 56 A N 4.869 127.721 122.820 0.054 0.000 2.354 56 A HA 0.210 nan 4.320 nan 0.000 0.281 56 A C -0.770 176.874 177.584 0.100 0.000 1.174 56 A CA -0.539 51.552 52.037 0.089 0.000 0.828 56 A CB 0.224 19.280 19.000 0.094 0.000 1.099 56 A HN 0.181 8.347 8.150 0.026 0.000 0.516 57 L N 3.857 125.146 121.223 0.109 0.000 2.499 57 L HA 0.073 nan 4.340 nan 0.000 0.281 57 L C -0.832 176.107 176.870 0.116 0.000 1.234 57 L CA -1.592 53.318 54.840 0.116 0.000 0.839 57 L CB -0.459 41.671 42.059 0.118 0.000 1.104 57 L HN 0.317 8.611 8.230 0.106 0.000 0.500 58 P HA 0.358 nan 4.420 nan 0.000 0.279 58 P C -2.130 175.210 177.300 0.067 0.000 1.276 58 P CA -1.127 62.019 63.100 0.076 0.000 0.801 58 P CB 1.208 32.921 31.700 0.022 0.000 1.127 59 L N -0.977 120.246 121.223 -0.000 0.000 2.343 59 L HA 0.546 nan 4.340 nan 0.000 0.278 59 L C -2.040 174.773 176.870 -0.095 0.000 0.996 59 L CA -1.090 53.717 54.840 -0.055 0.000 0.831 59 L CB 2.160 44.130 42.059 -0.149 0.000 1.232 59 L HN 0.023 8.169 8.230 -0.012 0.077 0.413 60 N N 4.742 123.410 118.700 -0.053 0.000 2.469 60 N HA 0.659 nan 4.740 nan 0.000 0.286 60 N C -1.496 173.915 175.510 -0.165 0.000 1.275 60 N CA -1.841 51.138 53.050 -0.118 0.000 0.790 60 N CB 3.033 41.467 38.487 -0.088 0.000 1.446 60 N HN 0.410 8.814 8.380 0.040 0.000 0.501 61 I N -0.061 120.402 120.570 -0.178 0.000 2.347 61 I HA -0.030 nan 4.170 nan 0.000 0.294 61 I C 0.037 176.150 176.117 -0.006 0.000 1.090 61 I CA -1.314 59.894 61.300 -0.152 0.000 1.314 61 I CB -2.822 35.108 38.000 -0.117 0.000 1.423 61 I HN 0.599 8.617 8.210 -0.145 0.104 0.503 62 N N 9.871 128.565 118.700 -0.010 0.000 2.714 62 N HA -0.489 nan 4.740 nan 0.000 0.252 62 N C -1.117 174.487 175.510 0.157 0.000 1.014 62 N CA 1.389 54.482 53.050 0.071 0.000 0.735 62 N CB -1.120 37.484 38.487 0.195 0.000 0.924 62 N HN 0.993 9.230 8.380 -0.053 0.111 0.540 63 H N -10.115 109.076 119.070 0.202 0.000 3.612 63 H HA -0.479 nan 4.556 nan 0.000 0.212 63 H C -0.901 174.477 175.328 0.083 0.000 1.041 63 H CA 1.427 57.633 56.048 0.264 0.000 1.205 63 H CB -1.469 28.440 29.762 0.244 0.000 1.159 63 H HN -0.216 8.019 8.280 -0.259 -0.110 0.323 64 D N 0.361 120.831 120.400 0.117 0.000 2.371 64 D HA -0.017 nan 4.640 nan 0.000 0.256 64 D C 1.018 177.296 176.300 -0.037 0.000 1.193 64 D CA -0.055 53.973 54.000 0.047 0.000 0.881 64 D CB 0.323 41.151 40.800 0.047 0.000 1.143 64 D HN -0.587 7.777 8.370 0.109 0.071 0.473 65 D N 4.416 124.777 120.400 -0.065 0.000 2.310 65 D HA -0.233 nan 4.640 nan 0.000 0.212 65 D C 0.546 176.788 176.300 -0.095 0.000 0.965 65 D CA 2.312 56.244 54.000 -0.113 0.000 0.879 65 D CB -0.470 40.271 40.800 -0.098 0.000 0.921 65 D HN 0.330 8.679 8.370 -0.035 0.000 0.510 66 T N -7.502 107.000 114.554 -0.087 0.000 3.144 66 T HA 0.124 nan 4.350 nan 0.000 0.249 66 T C -0.417 174.168 174.700 -0.192 0.000 1.089 66 T CA -0.139 61.884 62.100 -0.129 0.000 0.989 66 T CB -0.291 68.501 68.868 -0.127 0.000 0.992 66 T HN -0.171 8.368 8.240 -0.066 -0.339 0.540 67 A N 1.635 124.398 122.820 -0.094 0.000 3.105 67 A HA 0.401 nan 4.320 nan 0.000 0.297 67 A C -2.310 175.301 177.584 0.045 0.000 0.977 67 A CA -0.530 51.521 52.037 0.023 0.000 1.020 67 A CB 0.523 19.575 19.000 0.087 0.000 1.098 67 A HN -0.382 7.532 8.150 -0.073 0.193 0.497 68 V N 1.851 121.785 119.914 0.034 0.000 2.408 68 V HA 0.251 nan 4.120 nan 0.000 0.267 68 V C 0.286 176.357 176.094 -0.038 0.000 1.047 68 V CA 0.911 63.191 62.300 -0.033 0.000 0.937 68 V CB -0.270 31.532 31.823 -0.035 0.000 0.999 68 V HN -0.076 8.126 8.190 0.019 0.000 0.472 69 V N 1.284 121.047 119.914 -0.252 0.000 3.174 69 V HA 0.490 nan 4.120 nan 0.000 0.254 69 V C -0.552 175.408 176.094 -0.224 0.000 1.120 69 V CA 0.107 62.150 62.300 -0.428 0.000 1.114 69 V CB 0.502 31.766 31.823 -0.932 0.000 0.756 69 V HN 0.868 8.799 8.190 -0.270 0.096 0.467 70 G N -1.558 107.151 108.800 -0.151 0.000 2.704 70 G HA2 0.566 nan 3.960 nan 0.000 0.118 70 G HA3 0.566 nan 3.960 nan 0.000 0.118 70 G C -2.793 172.114 174.900 0.011 0.000 1.197 70 G CA 1.023 46.078 45.100 -0.074 0.000 1.152 70 G HN -0.287 7.914 8.290 -0.149 0.000 0.571 71 H N -3.337 115.678 119.070 -0.092 0.000 3.014 71 H HA 0.524 nan 4.556 nan 0.000 0.337 71 H C -2.217 173.072 175.328 -0.065 0.000 1.320 71 H CA -1.350 54.664 56.048 -0.056 0.000 1.128 71 H CB 2.399 32.141 29.762 -0.033 0.000 1.862 71 H HN -0.192 7.805 8.280 -0.471 0.000 0.536 72 V N 0.066 119.965 119.914 -0.026 0.000 2.348 72 V HA 0.157 nan 4.120 nan 0.000 0.270 72 V C -0.788 175.346 176.094 0.067 0.000 1.037 72 V CA -0.801 61.456 62.300 -0.072 0.000 0.872 72 V CB -1.063 30.736 31.823 -0.040 0.000 1.002 72 V HN 0.078 8.333 8.190 0.108 0.000 0.464 73 A N 8.220 131.043 122.820 0.004 0.000 2.016 73 A HA 0.085 nan 4.320 nan 0.000 0.217 73 A C -0.998 176.731 177.584 0.241 0.000 1.162 73 A CA 1.787 53.925 52.037 0.168 0.000 0.662 73 A CB 0.742 19.773 19.000 0.051 0.000 0.812 73 A HN 0.497 8.469 8.150 -0.160 0.082 0.450 74 A N -3.756 119.158 122.820 0.157 0.000 2.604 74 A HA 0.298 nan 4.320 nan 0.000 0.295 74 A C -2.535 175.096 177.584 0.079 0.000 1.067 74 A CA -0.189 51.974 52.037 0.210 0.000 0.683 74 A CB 2.788 22.058 19.000 0.450 0.000 1.281 74 A HN -0.207 7.967 8.150 0.040 0.000 0.407 75 M N 0.032 119.661 119.600 0.049 0.000 2.378 75 M HA 0.469 nan 4.480 nan 0.000 0.289 75 M C -1.816 174.493 176.300 0.015 0.000 1.136 75 M CA 0.116 55.399 55.300 -0.029 0.000 0.917 75 M CB 4.408 36.917 32.600 -0.152 0.000 1.669 75 M HN 0.275 8.915 8.290 0.074 -0.305 0.461 76 Q N 3.253 123.077 119.800 0.039 0.000 2.295 76 Q HA 0.339 nan 4.340 nan 0.000 0.268 76 Q C -2.205 173.851 176.000 0.094 0.000 1.010 76 Q CA -0.314 55.528 55.803 0.064 0.000 0.856 76 Q CB 4.626 33.402 28.738 0.063 0.000 1.349 76 Q HN 0.906 9.196 8.270 0.034 0.000 0.412 77 S N 6.915 122.689 115.700 0.124 0.000 2.494 77 S HA 0.329 nan 4.470 nan 0.000 0.312 77 S C -0.201 174.510 174.600 0.186 0.000 1.121 77 S CA -0.763 57.562 58.200 0.209 0.000 1.068 77 S CB -0.201 63.150 63.200 0.251 0.000 1.141 77 S HN 0.258 8.633 8.310 0.109 0.000 0.527 78 V N 2.768 122.786 119.914 0.173 0.000 3.369 78 V HA 0.384 nan 4.120 nan 0.000 0.309 78 V C 1.042 177.244 176.094 0.181 0.000 1.069 78 V CA -2.440 59.946 62.300 0.142 0.000 1.042 78 V CB 1.441 33.343 31.823 0.132 0.000 1.192 78 V HN 0.359 8.653 8.190 0.174 0.000 0.447 79 R N 0.441 121.022 120.500 0.134 0.000 2.105 79 R HA -0.276 nan 4.340 nan 0.000 0.239 79 R C 1.316 177.698 176.300 0.137 0.000 1.135 79 R CA 2.039 58.223 56.100 0.140 0.000 0.967 79 R CB -0.594 29.755 30.300 0.082 0.000 0.861 79 R HN 0.721 9.050 8.270 0.099 0.000 0.442 80 D N -5.708 114.711 120.400 0.032 0.000 2.350 80 D HA 0.033 nan 4.640 nan 0.000 0.213 80 D C -0.030 176.034 176.300 -0.394 0.000 1.031 80 D CA 0.161 54.084 54.000 -0.128 0.000 0.861 80 D CB 0.468 41.134 40.800 -0.223 0.000 0.926 80 D HN 0.102 8.492 8.370 0.068 0.021 0.520 81 G N -3.018 105.493 108.800 -0.481 0.000 2.399 81 G HA2 0.010 nan 3.960 nan 0.000 0.256 81 G HA3 0.010 nan 3.960 nan 0.000 0.256 81 G C -3.342 171.360 174.900 -0.330 0.000 1.236 81 G CA 0.212 44.769 45.100 -0.906 0.000 0.914 81 G HN -0.705 7.323 8.290 -0.179 0.155 0.482 82 L N -0.065 121.133 121.223 -0.041 0.000 2.319 82 L HA 0.867 nan 4.340 nan 0.000 0.281 82 L C -2.542 174.370 176.870 0.071 0.000 1.005 82 L CA -1.641 53.250 54.840 0.084 0.000 0.828 82 L CB 2.599 44.713 42.059 0.091 0.000 1.227 82 L HN -0.134 8.079 8.230 -0.027 0.000 0.415 83 F N 8.846 128.669 119.950 -0.211 0.000 2.425 83 F HA 0.810 nan 4.527 nan 0.000 0.331 83 F C -2.031 173.586 175.800 -0.305 0.000 1.085 83 F CA -1.738 55.971 58.000 -0.486 0.000 1.028 83 F CB 3.833 42.435 39.000 -0.662 0.000 1.177 83 F HN 0.818 9.087 8.300 0.118 0.102 0.487 84 C N 3.642 122.514 119.300 -0.713 0.000 3.090 84 C HA 0.966 nan 4.460 nan 0.000 0.305 84 C C -2.718 171.982 174.990 -0.482 0.000 1.292 84 C CA -3.327 55.457 59.018 -0.391 0.000 1.482 84 C CB 4.322 31.872 27.740 -0.318 0.000 1.897 84 C HN 0.266 7.633 8.230 -1.439 0.000 0.469 85 L N 0.982 122.073 121.223 -0.219 0.000 2.439 85 L HA 0.824 nan 4.340 nan 0.000 0.270 85 L C -1.906 174.830 176.870 -0.224 0.000 0.972 85 L CA -0.520 54.194 54.840 -0.210 0.000 0.836 85 L CB 3.380 45.378 42.059 -0.102 0.000 1.255 85 L HN 0.742 8.801 8.230 -0.130 0.093 0.404 86 G N 3.120 111.763 108.800 -0.261 0.000 2.600 86 G HA2 0.585 nan 3.960 nan 0.000 0.303 86 G HA3 0.585 nan 3.960 nan 0.000 0.303 86 G C -3.227 171.442 174.900 -0.385 0.000 1.253 86 G CA -1.301 43.606 45.100 -0.323 0.000 0.974 86 G HN 0.543 8.675 8.290 -0.263 0.000 0.483 87 C N 0.596 119.544 119.300 -0.587 0.000 2.431 87 C HA 0.793 nan 4.460 nan 0.000 0.321 87 C C -0.943 173.757 174.990 -0.483 0.000 1.202 87 C CA -1.205 57.415 59.018 -0.663 0.000 1.398 87 C CB 1.556 28.824 27.740 -0.787 0.000 2.047 87 C HN 0.345 8.133 8.230 -0.737 0.000 0.465 88 V N 9.856 129.559 119.914 -0.351 0.000 2.389 88 V HA 0.277 nan 4.120 nan 0.000 0.264 88 V C 0.093 176.081 176.094 -0.176 0.000 1.049 88 V CA 0.270 62.450 62.300 -0.201 0.000 0.932 88 V CB -0.415 31.375 31.823 -0.054 0.000 1.011 88 V HN 1.106 8.971 8.190 -0.373 0.101 0.475 89 T N 4.770 119.250 114.554 -0.123 0.000 2.955 89 T HA 0.141 nan 4.350 nan 0.000 0.251 89 T C 0.604 175.283 174.700 -0.036 0.000 1.002 89 T CA 0.300 62.358 62.100 -0.071 0.000 0.970 89 T CB 0.811 69.670 68.868 -0.015 0.000 1.091 89 T HN 0.271 8.439 8.240 -0.119 0.000 0.495 90 S N 4.282 119.959 115.700 -0.038 0.000 2.670 90 S HA 0.020 nan 4.470 nan 0.000 0.308 90 S C -0.556 174.039 174.600 -0.010 0.000 1.232 90 S CA -1.642 56.549 58.200 -0.015 0.000 1.126 90 S CB 0.596 63.759 63.200 -0.062 0.000 0.897 90 S HN -0.300 7.969 8.310 -0.070 0.000 0.508 91 P HA -0.276 nan 4.420 nan 0.000 0.215 91 P C 1.151 178.433 177.300 -0.029 0.000 1.157 91 P CA 2.692 65.783 63.100 -0.015 0.000 0.868 91 P CB 0.113 31.814 31.700 0.003 0.000 0.788 92 R N -2.647 117.862 120.500 0.015 0.000 2.070 92 R HA -0.310 nan 4.340 nan 0.000 0.233 92 R C 2.080 178.316 176.300 -0.106 0.000 1.137 92 R CA 3.480 59.606 56.100 0.043 0.000 0.945 92 R CB 0.002 30.452 30.300 0.249 0.000 0.845 92 R HN -0.218 8.396 8.270 0.051 -0.314 0.430 93 F N 0.422 120.053 119.950 -0.531 0.000 2.051 93 F HA -0.325 nan 4.527 nan 0.000 0.296 93 F C 1.558 177.102 175.800 -0.427 0.000 1.122 93 F CA 3.293 60.814 58.000 -0.799 0.000 1.201 93 F CB 0.034 38.428 39.000 -1.010 0.000 0.978 93 F HN -0.677 7.510 8.300 -0.189 0.000 0.472 94 L N -2.269 118.808 121.223 -0.242 0.000 2.051 94 L HA -0.595 nan 4.340 nan 0.000 0.214 94 L C 2.201 178.875 176.870 -0.326 0.000 1.076 94 L CA 3.213 57.878 54.840 -0.291 0.000 0.758 94 L CB -0.585 41.392 42.059 -0.137 0.000 0.890 94 L HN 0.148 8.343 8.230 -0.060 0.000 0.433 95 E N -0.789 119.268 120.200 -0.237 0.000 2.106 95 E HA -0.286 nan 4.350 nan 0.000 0.192 95 E C 2.295 178.739 176.600 -0.261 0.000 0.984 95 E CA 2.725 59.005 56.400 -0.201 0.000 0.806 95 E CB -0.465 29.164 29.700 -0.118 0.000 0.750 95 E HN -0.323 7.924 8.360 -0.184 0.003 0.458 96 I N -0.201 120.181 120.570 -0.314 0.000 2.226 96 I HA -0.470 nan 4.170 nan 0.000 0.245 96 I C 1.945 177.750 176.117 -0.520 0.000 1.100 96 I CA 4.356 65.457 61.300 -0.332 0.000 1.374 96 I CB 0.177 38.014 38.000 -0.271 0.000 1.057 96 I HN -0.257 7.680 8.210 -0.312 0.086 0.413 97 V N -1.363 118.094 119.914 -0.762 0.000 2.759 97 V HA -0.349 nan 4.120 nan 0.000 0.256 97 V C 2.283 177.932 176.094 -0.743 0.000 1.080 97 V CA 3.544 65.220 62.300 -1.040 0.000 1.101 97 V CB -1.507 29.685 31.823 -1.052 0.000 0.698 97 V HN 0.322 8.037 8.190 -0.792 0.000 0.477 98 R N 0.289 120.508 120.500 -0.467 0.000 2.057 98 R HA -0.163 nan 4.340 nan 0.000 0.224 98 R C 2.417 178.574 176.300 -0.239 0.000 1.136 98 R CA 2.923 58.844 56.100 -0.299 0.000 0.968 98 R CB -0.124 30.045 30.300 -0.218 0.000 0.863 98 R HN -0.084 7.752 8.270 -0.446 0.167 0.433 99 R N -1.616 118.748 120.500 -0.227 0.000 2.189 99 R HA -0.187 nan 4.340 nan 0.000 0.223 99 R C 1.728 177.936 176.300 -0.152 0.000 1.092 99 R CA 2.597 58.601 56.100 -0.159 0.000 0.989 99 R CB -0.352 29.865 30.300 -0.138 0.000 0.876 99 R HN 0.120 8.239 8.270 -0.252 0.000 0.457 100 A N -0.404 122.272 122.820 -0.240 0.000 1.898 100 A HA -0.020 nan 4.320 nan 0.000 0.214 100 A C 1.833 179.423 177.584 0.010 0.000 1.183 100 A CA 2.584 54.532 52.037 -0.149 0.000 0.622 100 A CB -0.301 18.515 19.000 -0.307 0.000 0.824 100 A HN -0.137 7.769 8.150 -0.361 0.028 0.444 101 S N -0.843 114.816 115.700 -0.068 0.000 2.383 101 S HA -0.307 nan 4.470 nan 0.000 0.229 101 S C 2.288 176.918 174.600 0.050 0.000 1.030 101 S CA 3.440 61.717 58.200 0.129 0.000 1.002 101 S CB -0.437 62.773 63.200 0.016 0.000 0.829 101 S HN -0.499 7.628 8.310 -0.306 0.000 0.467 102 E N 0.791 120.984 120.200 -0.013 0.000 2.472 102 E HA -0.129 nan 4.350 nan 0.000 0.200 102 E C 0.853 177.452 176.600 -0.002 0.000 1.046 102 E CA 1.538 57.929 56.400 -0.015 0.000 0.871 102 E CB -0.699 28.979 29.700 -0.036 0.000 0.806 102 E HN -0.547 7.767 8.360 -0.054 0.014 0.533 103 K N -3.555 116.855 120.400 0.016 0.000 2.413 103 K HA 0.233 nan 4.320 nan 0.000 0.204 103 K C -0.943 175.670 176.600 0.022 0.000 1.041 103 K CA -1.348 54.948 56.287 0.015 0.000 1.082 103 K CB 0.450 32.956 32.500 0.011 0.000 0.871 103 K HN -0.159 7.901 8.250 0.035 0.210 0.535 104 S N 0.309 116.029 115.700 0.033 0.000 2.489 104 S HA 0.133 nan 4.470 nan 0.000 0.291 104 S C 0.222 174.816 174.600 -0.010 0.000 1.151 104 S CA -1.586 56.617 58.200 0.005 0.000 1.082 104 S CB 1.342 64.545 63.200 0.005 0.000 1.019 104 S HN -0.527 7.651 8.310 0.046 0.159 0.492 105 E N 7.798 127.983 120.200 -0.025 0.000 2.170 105 E HA -0.130 nan 4.350 nan 0.000 0.191 105 E C 1.420 178.004 176.600 -0.026 0.000 0.981 105 E CA 2.173 58.560 56.400 -0.021 0.000 0.830 105 E CB -0.406 29.281 29.700 -0.022 0.000 0.775 105 E HN 0.729 9.070 8.360 -0.033 0.000 0.470 106 L N -0.277 120.919 121.223 -0.045 0.000 1.989 106 L HA -0.287 nan 4.340 nan 0.000 0.211 106 L C 2.228 179.080 176.870 -0.029 0.000 1.071 106 L CA 3.380 58.190 54.840 -0.050 0.000 0.749 106 L CB -0.167 41.838 42.059 -0.090 0.000 0.890 106 L HN -0.454 7.741 8.230 -0.058 0.000 0.431 107 V N -1.975 117.922 119.914 -0.028 0.000 2.515 107 V HA -0.393 nan 4.120 nan 0.000 0.250 107 V C 2.439 178.539 176.094 0.011 0.000 1.058 107 V CA 3.717 66.018 62.300 0.001 0.000 1.064 107 V CB -1.203 30.633 31.823 0.022 0.000 0.675 107 V HN -0.249 7.914 8.190 -0.044 0.000 0.461 108 S N 0.452 116.154 115.700 0.003 0.000 2.419 108 S HA -0.166 nan 4.470 nan 0.000 0.233 108 S C 1.001 175.604 174.600 0.005 0.000 1.016 108 S CA 2.900 61.102 58.200 0.004 0.000 0.974 108 S CB -0.155 63.044 63.200 -0.002 0.000 0.786 108 S HN -0.318 7.877 8.310 -0.004 0.113 0.492 109 R N -1.162 119.340 120.500 0.004 0.000 2.323 109 R HA -0.032 nan 4.340 nan 0.000 0.198 109 R C 0.151 176.460 176.300 0.015 0.000 0.988 109 R CA -0.166 55.937 56.100 0.005 0.000 1.041 109 R CB 0.072 30.372 30.300 -0.001 0.000 0.926 109 R HN -0.778 7.355 8.270 -0.001 0.137 0.476 110 G N 0.105 108.921 108.800 0.027 0.000 2.915 110 G HA2 -0.318 nan 3.960 nan 0.000 0.337 110 G HA3 -0.318 nan 3.960 nan 0.000 0.337 110 G C -2.053 172.879 174.900 0.054 0.000 1.477 110 G CA -0.903 44.225 45.100 0.046 0.000 0.916 110 G HN -0.470 7.643 8.290 0.024 0.192 0.550 111 P HA 0.187 nan 4.420 nan 0.000 0.317 111 P C -0.760 176.535 177.300 -0.009 0.000 1.307 111 P CA -0.726 62.398 63.100 0.039 0.000 0.749 111 P CB 1.194 32.905 31.700 0.018 0.000 1.377 112 V N -5.914 113.974 119.914 -0.044 0.000 2.530 112 V HA 0.291 nan 4.120 nan 0.000 0.282 112 V C 1.426 177.498 176.094 -0.037 0.000 1.048 112 V CA -0.956 61.321 62.300 -0.037 0.000 0.997 112 V CB -0.514 31.284 31.823 -0.043 0.000 0.987 112 V HN 0.262 8.406 8.190 -0.076 0.000 0.477 113 S N 6.066 121.754 115.700 -0.020 0.000 2.456 113 S HA -0.397 nan 4.470 nan 0.000 0.359 113 S C -0.707 173.886 174.600 -0.011 0.000 1.227 113 S CA 3.275 61.468 58.200 -0.013 0.000 1.598 113 S CB -0.821 62.373 63.200 -0.010 0.000 1.444 113 S HN 0.760 9.060 8.310 -0.016 0.000 0.483 114 P HA -0.080 nan 4.420 nan 0.000 0.226 114 P C -0.760 176.540 177.300 0.001 0.000 1.153 114 P CA 0.653 63.754 63.100 0.001 0.000 0.777 114 P CB 0.291 31.996 31.700 0.009 0.000 0.794 115 L N -0.749 120.457 121.223 -0.029 0.000 2.371 115 L HA 0.096 nan 4.340 nan 0.000 0.272 115 L C 0.070 176.928 176.870 -0.020 0.000 1.124 115 L CA -0.524 54.277 54.840 -0.064 0.000 0.816 115 L CB 0.474 42.389 42.059 -0.241 0.000 1.129 115 L HN -0.206 7.960 8.230 -0.043 0.038 0.448 116 Q N 3.204 123.021 119.800 0.029 0.000 2.293 116 Q HA 0.212 nan 4.340 nan 0.000 0.251 116 Q C -2.189 173.910 176.000 0.164 0.000 0.930 116 Q CA -2.857 52.989 55.803 0.072 0.000 0.893 116 Q CB -0.575 28.194 28.738 0.052 0.000 1.215 116 Q HN 0.179 8.461 8.270 0.020 0.000 0.425 117 P HA -0.085 nan 4.420 nan 0.000 0.267 117 P C -1.654 175.699 177.300 0.087 0.000 1.205 117 P CA 0.199 63.376 63.100 0.128 0.000 0.765 117 P CB 0.401 32.137 31.700 0.060 0.000 0.828 118 D N 5.248 125.680 120.400 0.053 0.000 2.405 118 D HA 0.122 nan 4.640 nan 0.000 0.264 118 D C 0.310 176.527 176.300 -0.139 0.000 1.240 118 D CA -1.427 52.503 54.000 -0.117 0.000 0.893 118 D CB 0.393 40.987 40.800 -0.343 0.000 1.198 118 D HN -0.272 8.311 8.370 0.134 -0.132 0.514 119 K N 2.992 123.351 120.400 -0.069 0.000 2.032 119 K HA -0.465 nan 4.320 nan 0.000 0.218 119 K C 1.557 178.120 176.600 -0.061 0.000 1.054 119 K CA 3.637 59.897 56.287 -0.046 0.000 0.941 119 K CB -0.254 32.223 32.500 -0.037 0.000 0.720 119 K HN 0.332 8.552 8.250 -0.049 0.000 0.449 120 V N -1.553 118.291 119.914 -0.117 0.000 2.255 120 V HA -0.291 nan 4.120 nan 0.000 0.247 120 V C 2.087 178.098 176.094 -0.139 0.000 1.051 120 V CA 3.985 66.196 62.300 -0.147 0.000 1.018 120 V CB -0.649 31.067 31.823 -0.179 0.000 0.641 120 V HN 0.116 8.233 8.190 -0.122 0.000 0.445 121 V N -1.449 118.334 119.914 -0.218 0.000 2.594 121 V HA -0.488 nan 4.120 nan 0.000 0.253 121 V C 1.960 177.880 176.094 -0.290 0.000 1.069 121 V CA 3.980 66.100 62.300 -0.300 0.000 1.082 121 V CB -1.093 30.408 31.823 -0.537 0.000 0.680 121 V HN -0.588 7.676 8.190 -0.235 -0.215 0.469 122 E N 0.432 120.506 120.200 -0.210 0.000 2.076 122 E HA -0.301 nan 4.350 nan 0.000 0.190 122 E C 2.171 178.745 176.600 -0.043 0.000 0.979 122 E CA 2.886 59.248 56.400 -0.064 0.000 0.807 122 E CB -0.045 29.664 29.700 0.014 0.000 0.761 122 E HN 0.219 8.326 8.360 -0.201 0.132 0.454 123 F N 1.868 121.714 119.950 -0.174 0.000 2.134 123 F HA -0.341 nan 4.527 nan 0.000 0.299 123 F C 1.245 176.911 175.800 -0.223 0.000 1.097 123 F CA 3.587 61.480 58.000 -0.178 0.000 1.264 123 F CB 0.271 39.168 39.000 -0.173 0.000 1.001 123 F HN 0.357 8.524 8.300 0.088 0.185 0.479 124 L N -3.128 118.132 121.223 0.062 0.000 2.141 124 L HA -0.484 nan 4.340 nan 0.000 0.209 124 L C 2.337 178.921 176.870 -0.477 0.000 1.094 124 L CA 2.932 57.675 54.840 -0.163 0.000 0.763 124 L CB -0.669 41.085 42.059 -0.509 0.000 0.908 124 L HN 0.087 8.332 8.230 0.026 0.000 0.437 125 S N -0.516 114.957 115.700 -0.379 0.000 2.368 125 S HA -0.286 nan 4.470 nan 0.000 0.224 125 S C 1.772 176.315 174.600 -0.095 0.000 1.029 125 S CA 3.744 61.858 58.200 -0.143 0.000 0.988 125 S CB -0.370 62.852 63.200 0.037 0.000 0.838 125 S HN -0.545 7.482 8.310 -0.287 0.112 0.462 126 G N -0.132 108.559 108.800 -0.182 0.000 2.424 126 G HA2 -0.094 nan 3.960 nan 0.000 0.214 126 G HA3 -0.094 nan 3.960 nan 0.000 0.214 126 G C 1.388 176.109 174.900 -0.300 0.000 1.202 126 G CA 1.148 46.116 45.100 -0.220 0.000 0.793 126 G HN -0.463 7.706 8.290 -0.203 0.000 0.534 127 S N 3.788 119.180 115.700 -0.513 0.000 2.349 127 S HA -0.223 nan 4.470 nan 0.000 0.216 127 S C 1.854 176.119 174.600 -0.559 0.000 1.033 127 S CA 3.364 61.151 58.200 -0.688 0.000 1.021 127 S CB 0.259 62.776 63.200 -1.138 0.000 0.968 127 S HN -0.355 7.587 8.310 -0.615 0.000 0.426 128 Y N -0.107 120.199 120.300 0.011 0.000 2.930 128 Y HA -0.015 nan 4.550 nan 0.000 0.386 128 Y C -0.874 175.136 175.900 0.184 0.000 1.185 128 Y CA -1.702 56.467 58.100 0.116 0.000 1.922 128 Y CB -2.260 36.316 38.460 0.194 0.000 2.006 128 Y HN -0.552 7.475 8.280 -0.422 0.000 0.431 129 A N 0.102 123.021 122.820 0.166 0.000 2.239 129 A HA -0.062 nan 4.320 nan 0.000 0.209 129 A C -0.318 177.392 177.584 0.210 0.000 1.171 129 A CA 0.899 53.050 52.037 0.190 0.000 0.768 129 A CB 0.411 19.464 19.000 0.089 0.000 0.790 129 A HN -0.321 7.785 8.150 0.051 0.075 0.478 130 G N -3.924 105.000 108.800 0.207 0.000 2.569 130 G HA2 0.759 nan 3.960 nan 0.000 0.300 130 G HA3 0.759 nan 3.960 nan 0.000 0.300 130 G C -2.960 172.022 174.900 0.136 0.000 1.269 130 G CA -1.090 44.106 45.100 0.160 0.000 0.959 130 G HN -0.022 8.253 8.290 0.237 0.157 0.478 131 L N 0.002 121.273 121.223 0.081 0.000 2.349 131 L HA 0.617 nan 4.340 nan 0.000 0.278 131 L C -2.581 174.307 176.870 0.029 0.000 0.996 131 L CA -0.767 54.082 54.840 0.015 0.000 0.825 131 L CB 3.414 45.437 42.059 -0.059 0.000 1.243 131 L HN -0.250 8.033 8.230 0.088 0.000 0.412 132 S N 5.534 121.242 115.700 0.014 0.000 2.605 132 S HA 0.401 nan 4.470 nan 0.000 0.308 132 S C -1.565 173.071 174.600 0.060 0.000 1.113 132 S CA -1.414 56.837 58.200 0.084 0.000 1.049 132 S CB 1.634 64.972 63.200 0.230 0.000 1.001 132 S HN 0.665 8.847 8.310 -0.038 0.105 0.480 133 L N 5.756 127.031 121.223 0.087 0.000 2.371 133 L HA 0.508 nan 4.340 nan 0.000 0.272 133 L C -1.157 175.767 176.870 0.089 0.000 1.124 133 L CA -0.162 54.719 54.840 0.069 0.000 0.816 133 L CB 1.525 43.671 42.059 0.145 0.000 1.129 133 L HN 0.389 8.680 8.230 0.102 0.000 0.448 134 S N 4.936 120.627 115.700 -0.016 0.000 2.498 134 S HA 0.333 nan 4.470 nan 0.000 0.324 134 S C -1.830 172.812 174.600 0.070 0.000 1.071 134 S CA -1.661 56.538 58.200 -0.001 0.000 1.113 134 S CB 0.359 63.493 63.200 -0.109 0.000 0.976 134 S HN 0.512 8.773 8.310 -0.082 0.000 0.462 135 S N 4.380 120.110 115.700 0.050 0.000 2.697 135 S HA 0.657 nan 4.470 nan 0.000 0.289 135 S C -1.114 173.408 174.600 -0.129 0.000 1.149 135 S CA -1.686 56.495 58.200 -0.033 0.000 0.850 135 S CB 2.648 65.892 63.200 0.072 0.000 1.151 135 S HN -0.118 8.217 8.310 0.043 0.000 0.491 136 R N -1.062 119.226 120.500 -0.354 0.000 2.774 136 R HA 0.015 nan 4.340 nan 0.000 0.269 136 R C -0.317 175.900 176.300 -0.138 0.000 1.068 136 R CA -0.136 55.771 56.100 -0.322 0.000 1.180 136 R CB 0.545 30.494 30.300 -0.585 0.000 1.077 136 R HN 0.256 8.162 8.270 -0.606 0.000 0.513 137 R N 0.420 120.877 120.500 -0.071 0.000 2.309 137 R HA -0.054 nan 4.340 nan 0.000 0.331 137 R C -0.438 175.911 176.300 0.081 0.000 1.116 137 R CA 0.111 56.219 56.100 0.014 0.000 0.970 137 R CB -0.872 29.428 30.300 -0.001 0.000 1.024 137 R HN 0.364 8.575 8.270 -0.098 0.000 0.472 138 C N 7.671 127.084 119.300 0.188 0.000 2.210 138 C HA 0.056 nan 4.460 nan 0.000 0.377 138 C C -1.235 173.820 174.990 0.108 0.000 1.037 138 C CA -1.150 58.019 59.018 0.251 0.000 1.405 138 C CB -1.840 26.110 27.740 0.350 0.000 1.802 138 C HN 0.436 8.780 8.230 0.191 0.000 0.495 139 D N 6.293 126.736 120.400 0.071 0.000 2.228 139 D HA 0.100 nan 4.640 nan 0.000 0.247 139 D C -1.248 175.065 176.300 0.021 0.000 0.995 139 D CA -1.295 52.728 54.000 0.037 0.000 0.903 139 D CB 2.068 42.884 40.800 0.027 0.000 1.205 139 D HN -0.494 7.921 8.370 0.075 0.000 0.459 140 D N 1.267 121.673 120.400 0.009 0.000 2.570 140 D HA -0.224 nan 4.640 nan 0.000 0.243 140 D C -0.222 176.079 176.300 0.001 0.000 1.171 140 D CA 2.070 56.070 54.000 -0.000 0.000 0.879 140 D CB 0.256 41.055 40.800 -0.001 0.000 1.143 140 D HN 0.226 8.603 8.370 0.011 0.000 0.511 141 V N 3.508 123.421 119.914 -0.003 0.000 0.355 141 V HA -0.124 nan 4.120 nan 0.000 0.097 141 V C -1.026 175.068 176.094 -0.001 0.000 2.837 141 V CA 1.147 63.446 62.300 -0.001 0.000 3.864 141 V CB -0.011 31.814 31.823 0.002 0.000 1.107 141 V HN 0.251 8.436 8.190 -0.008 0.000 1.167 142 E N 0.755 120.957 120.200 0.004 0.000 2.293 142 E HA 0.445 nan 4.350 nan 0.000 0.270 142 E C -2.150 174.456 176.600 0.011 0.000 0.879 142 E CA -0.285 56.119 56.400 0.007 0.000 0.756 142 E CB 3.026 32.735 29.700 0.015 0.000 1.208 142 E HN -0.301 8.065 8.360 0.009 0.000 0.428 153 T N -1.563 112.948 114.554 -0.071 0.000 3.296 153 T HA 0.459 nan 4.350 nan 0.000 0.333 153 T C -1.414 173.163 174.700 -0.206 0.000 1.280 153 T CA -0.921 61.137 62.100 -0.069 0.000 1.558 153 T CB 0.597 69.462 68.868 -0.006 0.000 0.929 153 T HN -0.086 8.096 8.240 -0.096 0.000 0.596 154 P HA 0.128 nan 4.420 nan 0.000 0.221 154 P C -1.462 175.411 177.300 -0.712 0.000 1.150 154 P CA 0.348 62.920 63.100 -0.879 0.000 0.800 154 P CB 0.473 31.071 31.700 -1.837 0.000 0.787 155 F N -1.376 118.502 119.950 -0.120 0.000 2.375 155 F HA 0.072 nan 4.527 nan 0.000 0.362 155 F C 0.454 176.261 175.800 0.012 0.000 1.129 155 F CA -0.920 57.078 58.000 -0.004 0.000 1.154 155 F CB 0.174 39.223 39.000 0.082 0.000 1.205 155 F HN -0.788 7.632 8.300 -0.147 -0.208 0.513 156 K N 7.755 128.244 120.400 0.148 0.000 1.980 156 K HA -0.143 nan 4.320 nan 0.000 0.208 156 K C -0.578 176.186 176.600 0.273 0.000 1.043 156 K CA 1.867 58.257 56.287 0.172 0.000 0.938 156 K CB 1.113 33.721 32.500 0.179 0.000 0.724 156 K HN 0.495 8.807 8.250 0.104 0.000 0.438 157 H N -9.027 110.117 119.070 0.124 0.000 2.887 157 H HA 0.313 nan 4.556 nan 0.000 0.290 157 H C -2.749 172.633 175.328 0.090 0.000 1.429 157 H CA -0.710 55.391 56.048 0.089 0.000 1.137 157 H CB 2.658 32.455 29.762 0.058 0.000 1.824 157 H HN -0.594 7.778 8.280 0.154 0.000 0.520 158 V N -1.642 118.207 119.914 -0.108 0.000 2.769 158 V HA 0.620 nan 4.120 nan 0.000 0.312 158 V C -2.166 173.818 176.094 -0.183 0.000 1.061 158 V CA -1.750 60.428 62.300 -0.203 0.000 0.931 158 V CB 3.792 35.547 31.823 -0.113 0.000 1.010 158 V HN -0.266 8.001 8.190 0.128 0.000 0.433 159 A N 4.699 127.333 122.820 -0.310 0.000 2.386 159 A HA 1.045 nan 4.320 nan 0.000 0.311 159 A C -2.092 175.375 177.584 -0.195 0.000 1.068 159 A CA -2.268 49.566 52.037 -0.338 0.000 0.743 159 A CB 3.248 21.666 19.000 -0.969 0.000 1.258 159 A HN 0.921 8.788 8.150 -0.279 0.116 0.429 160 L N 1.424 122.576 121.223 -0.118 0.000 2.265 160 L HA 0.613 nan 4.340 nan 0.000 0.288 160 L C -0.941 176.008 176.870 0.131 0.000 1.058 160 L CA -0.667 54.189 54.840 0.027 0.000 0.809 160 L CB -0.268 41.786 42.059 -0.007 0.000 1.179 160 L HN 0.863 8.892 8.230 -0.151 0.110 0.429 161 C N -0.191 119.237 119.300 0.213 0.000 3.291 161 C HA 0.415 nan 4.460 nan 0.000 0.316 161 C C 0.115 175.240 174.990 0.224 0.000 1.391 161 C CA -2.391 56.777 59.018 0.250 0.000 1.394 161 C CB 2.750 30.598 27.740 0.179 0.000 1.744 161 C HN 0.455 8.803 8.230 0.197 0.000 0.461 162 S N 0.929 116.727 115.700 0.163 0.000 2.370 162 S HA -0.327 nan 4.470 nan 0.000 0.226 162 S C 0.170 174.823 174.600 0.089 0.000 1.033 162 S CA 2.871 61.120 58.200 0.082 0.000 1.011 162 S CB 0.281 63.502 63.200 0.034 0.000 0.852 162 S HN 0.386 8.797 8.310 0.169 0.000 0.457 163 V N -6.139 113.837 119.914 0.103 0.000 3.165 163 V HA 0.279 nan 4.120 nan 0.000 0.309 163 V C -1.187 174.976 176.094 0.114 0.000 1.267 163 V CA -2.071 60.288 62.300 0.099 0.000 1.067 163 V CB 2.375 34.245 31.823 0.077 0.000 1.082 163 V HN -0.893 7.366 8.190 0.114 0.000 0.451 164 G N -2.152 106.712 108.800 0.108 0.000 2.482 164 G HA2 0.488 nan 3.960 nan 0.000 0.317 164 G HA3 0.488 nan 3.960 nan 0.000 0.317 164 G C 0.027 174.983 174.900 0.094 0.000 1.241 164 G CA -1.215 43.952 45.100 0.111 0.000 0.967 164 G HN 0.182 8.533 8.290 0.102 0.000 0.482 165 R N 1.231 121.786 120.500 0.091 0.000 2.148 165 R HA -0.255 nan 4.340 nan 0.000 0.223 165 R C 0.121 176.460 176.300 0.065 0.000 1.088 165 R CA 1.802 57.944 56.100 0.069 0.000 0.985 165 R CB 0.332 30.669 30.300 0.061 0.000 0.880 165 R HN 0.400 8.733 8.270 0.106 0.000 0.451 166 R N -1.655 118.893 120.500 0.080 0.000 2.368 166 R HA 0.041 nan 4.340 nan 0.000 0.302 166 R C -1.121 175.237 176.300 0.096 0.000 1.002 166 R CA -0.825 55.325 56.100 0.082 0.000 0.929 166 R CB 0.950 31.305 30.300 0.092 0.000 1.073 166 R HN -0.229 8.071 8.270 0.091 0.024 0.464 167 R N 0.843 121.404 120.500 0.101 0.000 2.615 167 R HA -0.106 nan 4.340 nan 0.000 0.270 167 R C 0.629 177.036 176.300 0.178 0.000 1.081 167 R CA -0.186 56.013 56.100 0.165 0.000 1.154 167 R CB 0.575 30.986 30.300 0.185 0.000 1.063 167 R HN 0.550 8.868 8.270 0.081 0.000 0.519 168 G N 0.279 109.206 108.800 0.211 0.000 2.160 168 G HA2 -0.334 nan 3.960 nan 0.000 0.251 168 G HA3 -0.334 nan 3.960 nan 0.000 0.251 168 G C -0.857 174.140 174.900 0.161 0.000 1.008 168 G CA 0.827 46.001 45.100 0.123 0.000 0.724 168 G HN 0.389 9.193 8.290 0.282 -0.345 0.514 169 T N -4.631 110.021 114.554 0.163 0.000 3.258 169 T HA 0.157 nan 4.350 nan 0.000 0.259 169 T C -0.133 174.653 174.700 0.144 0.000 0.963 169 T CA -2.684 59.504 62.100 0.146 0.000 0.919 169 T CB -0.495 68.438 68.868 0.108 0.000 1.110 169 T HN -0.220 8.087 8.240 0.159 0.029 0.550 170 L N 0.249 121.587 121.223 0.192 0.000 2.514 170 L HA -0.072 nan 4.340 nan 0.000 0.280 170 L C -0.949 176.039 176.870 0.197 0.000 1.223 170 L CA 0.692 55.651 54.840 0.199 0.000 0.864 170 L CB 1.082 43.271 42.059 0.216 0.000 1.118 170 L HN -0.592 7.690 8.230 0.220 0.079 0.494 171 A N 5.620 128.557 122.820 0.195 0.000 2.280 171 A HA 0.285 nan 4.320 nan 0.000 0.320 171 A C -1.037 176.684 177.584 0.229 0.000 1.366 171 A CA -1.117 51.000 52.037 0.135 0.000 0.938 171 A CB 0.735 19.837 19.000 0.170 0.000 1.157 171 A HN -0.179 8.102 8.150 0.218 0.000 0.536 172 V N 5.813 125.860 119.914 0.223 0.000 2.407 172 V HA 0.221 nan 4.120 nan 0.000 0.278 172 V C -1.268 174.961 176.094 0.226 0.000 1.037 172 V CA -0.226 62.257 62.300 0.305 0.000 0.900 172 V CB 0.472 32.455 31.823 0.267 0.000 0.983 172 V HN 0.273 8.607 8.190 0.241 0.000 0.459 173 Y N 5.484 125.968 120.300 0.308 0.000 2.487 173 Y HA 0.641 nan 4.550 nan 0.000 0.337 173 Y C -0.980 175.124 175.900 0.339 0.000 1.076 173 Y CA -1.912 56.341 58.100 0.254 0.000 1.115 173 Y CB 3.363 41.908 38.460 0.141 0.000 1.235 173 Y HN 0.275 8.956 8.280 0.668 0.000 0.468 174 G N -2.195 106.822 108.800 0.361 0.000 2.523 174 G HA2 0.202 nan 3.960 nan 0.000 0.291 174 G HA3 0.202 nan 3.960 nan 0.000 0.291 174 G C -1.315 173.645 174.900 0.100 0.000 1.450 174 G CA -0.224 44.959 45.100 0.137 0.000 0.790 174 G HN -0.052 8.437 8.290 0.330 0.000 0.496 175 R N -0.890 119.583 120.500 -0.045 0.000 2.240 175 R HA -0.058 nan 4.340 nan 0.000 0.203 175 R C -0.889 175.499 176.300 0.147 0.000 1.011 175 R CA 0.100 56.237 56.100 0.062 0.000 1.007 175 R CB 0.277 30.555 30.300 -0.037 0.000 0.911 175 R HN 0.447 8.584 8.270 -0.220 0.000 0.468 176 D N -2.914 117.503 120.400 0.028 0.000 2.593 176 D HA 0.366 nan 4.640 nan 0.000 0.251 176 D C -1.462 174.769 176.300 -0.115 0.000 1.140 176 D CA -3.549 50.407 54.000 -0.074 0.000 0.855 176 D CB 2.102 42.905 40.800 0.005 0.000 1.267 176 D HN -0.746 7.584 8.370 -0.007 0.036 0.532 177 P HA -0.114 nan 4.420 nan 0.000 0.225 177 P C 0.530 177.840 177.300 0.016 0.000 1.148 177 P CA 1.758 64.554 63.100 -0.506 0.000 0.779 177 P CB 0.192 31.060 31.700 -1.385 0.000 0.780 178 E N -1.647 118.637 120.200 0.140 0.000 2.112 178 E HA -0.183 nan 4.350 nan 0.000 0.190 178 E C 1.785 178.528 176.600 0.239 0.000 0.979 178 E CA 2.513 59.048 56.400 0.226 0.000 0.814 178 E CB -0.896 28.918 29.700 0.190 0.000 0.762 178 E HN -0.681 7.991 8.360 0.063 -0.274 0.460 179 W N 1.006 122.337 121.300 0.051 0.000 2.381 179 W HA -0.314 nan 4.660 nan 0.000 0.321 179 W C 1.917 178.495 176.519 0.097 0.000 1.196 179 W CA 4.309 61.693 57.345 0.064 0.000 1.304 179 W CB 0.356 29.857 29.460 0.067 0.000 1.166 179 W HN -0.541 7.971 8.180 0.364 -0.114 0.473 180 V N -3.658 116.598 119.914 0.570 0.000 2.317 180 V HA -0.581 nan 4.120 nan 0.000 0.251 180 V C 2.223 178.533 176.094 0.361 0.000 1.065 180 V CA 3.588 66.145 62.300 0.429 0.000 1.049 180 V CB -0.739 31.349 31.823 0.441 0.000 0.651 180 V HN -0.279 8.291 8.190 0.633 0.000 0.450 181 M N -2.332 117.455 119.600 0.312 0.000 2.213 181 M HA -0.340 nan 4.480 nan 0.000 0.263 181 M C 2.315 178.721 176.300 0.177 0.000 1.062 181 M CA 3.526 58.996 55.300 0.283 0.000 1.105 181 M CB -0.723 31.974 32.600 0.161 0.000 1.385 181 M HN -0.595 7.855 8.290 0.266 -0.001 0.417 182 Q N -1.744 118.073 119.800 0.028 0.000 2.226 182 Q HA -0.255 nan 4.340 nan 0.000 0.204 182 Q C 2.081 177.952 176.000 -0.214 0.000 0.975 182 Q CA 2.495 58.238 55.803 -0.100 0.000 0.866 182 Q CB -0.980 27.662 28.738 -0.159 0.000 0.915 182 Q HN -0.067 8.108 8.270 0.049 0.125 0.440 183 R N -2.551 117.732 120.500 -0.361 0.000 2.193 183 R HA -0.250 nan 4.340 nan 0.000 0.229 183 R C 0.779 176.738 176.300 -0.568 0.000 1.110 183 R CA 0.305 56.053 56.100 -0.587 0.000 0.988 183 R CB -0.347 29.463 30.300 -0.816 0.000 0.871 183 R HN -0.741 7.211 8.270 -0.296 0.141 0.458 184 F N -1.780 118.132 119.950 -0.064 0.000 2.334 184 F HA 0.328 nan 4.527 nan 0.000 0.365 184 F C -1.379 174.406 175.800 -0.024 0.000 1.124 184 F CA -2.380 55.626 58.000 0.009 0.000 1.166 184 F CB -0.687 38.355 39.000 0.069 0.000 1.355 184 F HN -0.809 7.489 8.300 0.081 0.051 0.532 185 P HA -0.227 nan 4.420 nan 0.000 0.219 185 P C -0.318 177.016 177.300 0.056 0.000 1.144 185 P CA 1.997 65.115 63.100 0.030 0.000 0.806 185 P CB -0.037 31.663 31.700 0.000 0.000 0.771 186 D N -3.426 117.049 120.400 0.126 0.000 2.213 186 D HA -0.049 nan 4.640 nan 0.000 0.205 186 D C 0.275 176.609 176.300 0.058 0.000 0.961 186 D CA 1.451 55.513 54.000 0.102 0.000 0.853 186 D CB 0.197 41.096 40.800 0.166 0.000 0.967 186 D HN 0.179 8.621 8.370 0.218 0.058 0.496 187 L N 0.868 122.102 121.223 0.019 0.000 2.477 187 L HA -0.029 nan 4.340 nan 0.000 0.272 187 L C 0.540 177.371 176.870 -0.065 0.000 1.157 187 L CA -0.223 54.559 54.840 -0.096 0.000 0.889 187 L CB -0.768 41.124 42.059 -0.278 0.000 1.158 187 L HN -0.583 7.685 8.230 0.064 0.000 0.473 188 T N 1.886 116.406 114.554 -0.057 0.000 2.788 188 T HA 0.167 nan 4.350 nan 0.000 0.280 188 T C 0.856 175.523 174.700 -0.055 0.000 0.984 188 T CA -1.442 60.633 62.100 -0.042 0.000 0.972 188 T CB 2.178 71.029 68.868 -0.029 0.000 1.039 188 T HN -0.152 8.310 8.240 -0.058 -0.257 0.530 189 A N 0.194 122.988 122.820 -0.043 0.000 1.902 189 A HA -0.170 nan 4.320 nan 0.000 0.217 189 A C 2.159 179.710 177.584 -0.054 0.000 1.181 189 A CA 3.129 55.139 52.037 -0.046 0.000 0.623 189 A CB -0.794 18.184 19.000 -0.036 0.000 0.818 189 A HN 0.531 8.660 8.150 -0.035 0.000 0.443 190 A N -2.005 120.787 122.820 -0.046 0.000 1.940 190 A HA -0.262 nan 4.320 nan 0.000 0.219 190 A C 2.322 179.873 177.584 -0.056 0.000 1.176 190 A CA 2.890 54.900 52.037 -0.045 0.000 0.631 190 A CB -0.868 18.113 19.000 -0.032 0.000 0.814 190 A HN 0.221 8.348 8.150 -0.038 0.000 0.446 191 D N -0.722 119.640 120.400 -0.063 0.000 2.081 191 D HA -0.275 nan 4.640 nan 0.000 0.194 191 D C 2.536 178.774 176.300 -0.103 0.000 0.986 191 D CA 3.282 57.230 54.000 -0.086 0.000 0.837 191 D CB -0.489 40.237 40.800 -0.124 0.000 0.985 191 D HN -0.331 7.898 8.370 -0.058 0.106 0.448 192 R N -1.096 119.336 120.500 -0.113 0.000 2.226 192 R HA -0.385 nan 4.340 nan 0.000 0.246 192 R C 2.583 178.819 176.300 -0.106 0.000 1.161 192 R CA 3.086 59.132 56.100 -0.090 0.000 0.997 192 R CB -0.092 30.169 30.300 -0.065 0.000 0.870 192 R HN -0.185 8.018 8.270 -0.112 0.000 0.465 193 D N -1.023 119.313 120.400 -0.106 0.000 2.085 193 D HA -0.136 nan 4.640 nan 0.000 0.199 193 D C 2.064 178.277 176.300 -0.145 0.000 0.981 193 D CA 3.588 57.511 54.000 -0.128 0.000 0.834 193 D CB -0.332 40.413 40.800 -0.092 0.000 0.992 193 D HN -0.108 8.054 8.370 -0.088 0.155 0.457 194 G N -0.901 107.840 108.800 -0.098 0.000 2.450 194 G HA2 -0.277 nan 3.960 nan 0.000 0.220 194 G HA3 -0.277 nan 3.960 nan 0.000 0.220 194 G C 1.910 176.764 174.900 -0.077 0.000 1.130 194 G CA 2.140 47.194 45.100 -0.077 0.000 0.760 194 G HN -0.240 8.002 8.290 -0.080 0.000 0.557 195 L N 0.691 121.879 121.223 -0.058 0.000 2.023 195 L HA -0.295 nan 4.340 nan 0.000 0.205 195 L C 1.560 178.269 176.870 -0.268 0.000 1.073 195 L CA 2.455 57.323 54.840 0.047 0.000 0.745 195 L CB -0.210 41.981 42.059 0.221 0.000 0.900 195 L HN -0.335 7.842 8.230 -0.063 0.016 0.435 196 R N -0.780 119.389 120.500 -0.552 0.000 2.103 196 R HA -0.462 nan 4.340 nan 0.000 0.242 196 R C 2.211 177.928 176.300 -0.972 0.000 1.142 196 R CA 3.355 58.666 56.100 -1.315 0.000 0.960 196 R CB -0.108 29.708 30.300 -0.808 0.000 0.858 196 R HN -0.259 7.721 8.270 -0.306 0.107 0.439 197 A N -1.901 120.631 122.820 -0.479 0.000 1.940 197 A HA -0.175 nan 4.320 nan 0.000 0.219 197 A C 1.821 179.274 177.584 -0.218 0.000 1.176 197 A CA 2.452 54.319 52.037 -0.283 0.000 0.631 197 A CB -0.931 17.970 19.000 -0.166 0.000 0.814 197 A HN 0.238 8.151 8.150 -0.379 0.010 0.446 198 Q N -1.518 118.169 119.800 -0.188 0.000 2.061 198 Q HA -0.262 nan 4.340 nan 0.000 0.204 198 Q C 1.788 177.860 176.000 0.120 0.000 0.984 198 Q CA 2.311 58.118 55.803 0.006 0.000 0.846 198 Q CB 0.295 29.109 28.738 0.127 0.000 0.902 198 Q HN -0.223 7.792 8.270 -0.233 0.116 0.421 199 W N -4.930 116.401 121.300 0.052 0.000 2.770 199 W HA 0.058 nan 4.660 nan 0.000 0.256 199 W C 0.308 176.863 176.519 0.059 0.000 1.291 199 W CA -0.470 56.921 57.345 0.076 0.000 1.396 199 W CB -0.119 29.403 29.460 0.104 0.000 1.114 199 W HN -0.565 7.310 8.180 -0.510 0.000 0.637 211 G N 3.233 112.035 108.800 0.003 0.000 2.513 211 G HA2 -0.207 nan 3.960 nan 0.000 0.227 211 G HA3 -0.207 nan 3.960 nan 0.000 0.227 211 G C -1.525 173.388 174.900 0.020 0.000 1.176 211 G CA -0.480 44.626 45.100 0.011 0.000 0.967 211 G HN -0.164 8.125 8.290 -0.002 0.000 0.587 212 D N 3.263 123.683 120.400 0.034 0.000 2.342 212 D HA 0.138 nan 4.640 nan 0.000 0.260 212 D C -0.420 175.923 176.300 0.072 0.000 1.278 212 D CA -2.756 51.280 54.000 0.059 0.000 0.910 212 D CB 0.768 41.615 40.800 0.078 0.000 1.079 212 D HN 0.276 8.664 8.370 0.031 0.000 0.496 213 P HA -0.077 nan 4.420 nan 0.000 0.242 213 P C -1.139 176.218 177.300 0.095 0.000 1.197 213 P CA 0.008 63.142 63.100 0.056 0.000 0.765 213 P CB 0.133 31.852 31.700 0.033 0.000 0.936 214 F N 2.271 122.199 119.950 -0.035 0.000 2.506 214 F HA -0.195 nan 4.527 nan 0.000 0.371 214 F C -1.008 174.787 175.800 -0.008 0.000 1.078 214 F CA 0.151 58.132 58.000 -0.031 0.000 1.195 214 F CB 0.570 39.572 39.000 0.004 0.000 1.099 214 F HN -0.489 8.168 8.300 0.253 -0.205 0.548 215 R N 5.933 126.155 120.500 -0.463 0.000 2.546 215 R HA 0.155 nan 4.340 nan 0.000 0.320 215 R C -1.639 174.333 176.300 -0.546 0.000 1.021 215 R CA -0.400 55.471 56.100 -0.381 0.000 1.088 215 R CB 0.779 30.954 30.300 -0.208 0.000 1.278 215 R HN -0.324 7.668 8.270 -0.464 0.000 0.557 216 S N -2.704 112.299 115.700 -1.161 0.000 2.855 216 S HA 0.072 nan 4.470 nan 0.000 0.308 216 S C -2.033 172.305 174.600 -0.436 0.000 1.077 216 S CA -1.622 56.120 58.200 -0.763 0.000 0.896 216 S CB 1.309 64.139 63.200 -0.616 0.000 1.339 216 S HN -0.448 6.479 8.310 -2.196 0.065 0.602 217 D N -4.858 115.566 120.400 0.040 0.000 2.838 217 D HA 0.188 nan 4.640 nan 0.000 0.334 217 D C -0.044 176.440 176.300 0.305 0.000 1.315 217 D CA -1.028 53.150 54.000 0.298 0.000 0.917 217 D CB 1.822 42.760 40.800 0.229 0.000 1.435 217 D HN -0.471 7.933 8.370 0.057 0.000 0.517 218 S N -1.012 114.798 115.700 0.183 0.000 2.365 218 S HA -0.414 nan 4.470 nan 0.000 0.225 218 S C 1.652 176.276 174.600 0.040 0.000 1.039 218 S CA 2.920 61.140 58.200 0.032 0.000 1.033 218 S CB -0.241 62.861 63.200 -0.163 0.000 0.887 218 S HN 0.300 8.707 8.310 0.162 0.000 0.447 219 Y N 1.585 121.940 120.300 0.092 0.000 2.128 219 Y HA -0.326 nan 4.550 nan 0.000 0.284 219 Y C 2.479 178.434 175.900 0.091 0.000 1.154 219 Y CA 2.767 60.913 58.100 0.077 0.000 1.149 219 Y CB -0.575 37.916 38.460 0.052 0.000 0.976 219 Y HN -0.227 8.162 8.280 0.181 0.000 0.505 220 G N -2.174 106.789 108.800 0.272 0.000 2.448 220 G HA2 -0.309 nan 3.960 nan 0.000 0.219 220 G HA3 -0.309 nan 3.960 nan 0.000 0.219 220 G C 1.132 176.162 174.900 0.216 0.000 1.127 220 G CA 1.799 47.014 45.100 0.193 0.000 0.766 220 G HN -0.419 8.282 8.290 0.294 -0.234 0.552 221 L N 0.659 122.034 121.223 0.252 0.000 2.209 221 L HA -0.123 nan 4.340 nan 0.000 0.207 221 L C 1.768 178.773 176.870 0.225 0.000 1.094 221 L CA 1.683 56.696 54.840 0.288 0.000 0.790 221 L CB -0.038 42.221 42.059 0.333 0.000 0.932 221 L HN -0.365 7.881 8.230 0.251 0.134 0.447 222 L N -0.273 121.051 121.223 0.167 0.000 2.027 222 L HA -0.347 nan 4.340 nan 0.000 0.206 222 L C 2.374 179.324 176.870 0.133 0.000 1.074 222 L CA 2.951 57.865 54.840 0.123 0.000 0.745 222 L CB -0.194 41.913 42.059 0.081 0.000 0.898 222 L HN 0.497 8.623 8.230 0.165 0.203 0.433 223 G N -2.816 106.074 108.800 0.150 0.000 2.440 223 G HA2 -0.473 nan 3.960 nan 0.000 0.218 223 G HA3 -0.473 nan 3.960 nan 0.000 0.218 223 G C 0.899 175.881 174.900 0.136 0.000 1.154 223 G CA 2.187 47.367 45.100 0.135 0.000 0.767 223 G HN 0.246 8.637 8.290 0.169 0.000 0.552 224 N N 0.160 118.956 118.700 0.160 0.000 2.289 224 N HA -0.270 nan 4.740 nan 0.000 0.184 224 N C 1.879 177.479 175.510 0.151 0.000 1.016 224 N CA 2.438 55.591 53.050 0.171 0.000 0.872 224 N CB -0.005 38.618 38.487 0.226 0.000 0.973 224 N HN -0.643 7.842 8.380 0.175 0.000 0.433 225 S N -0.232 115.546 115.700 0.131 0.000 2.359 225 S HA -0.305 nan 4.470 nan 0.000 0.224 225 S C 1.925 176.565 174.600 0.067 0.000 1.035 225 S CA 3.653 61.896 58.200 0.073 0.000 1.018 225 S CB -0.215 63.014 63.200 0.048 0.000 0.876 225 S HN -0.404 7.846 8.310 0.142 0.145 0.448 226 V N 2.828 122.804 119.914 0.103 0.000 2.332 226 V HA -0.377 nan 4.120 nan 0.000 0.248 226 V C 1.436 177.652 176.094 0.204 0.000 1.055 226 V CA 3.309 65.701 62.300 0.153 0.000 1.038 226 V CB -0.846 31.078 31.823 0.168 0.000 0.651 226 V HN -0.488 7.766 8.190 0.108 0.000 0.450 227 D N -2.043 118.456 120.400 0.166 0.000 2.123 227 D HA -0.255 nan 4.640 nan 0.000 0.196 227 D C 2.416 178.803 176.300 0.145 0.000 0.992 227 D CA 2.875 56.976 54.000 0.168 0.000 0.833 227 D CB -0.551 40.332 40.800 0.137 0.000 0.954 227 D HN -0.666 7.790 8.370 0.143 0.000 0.455 228 A N -0.099 122.779 122.820 0.098 0.000 1.933 228 A HA -0.195 nan 4.320 nan 0.000 0.218 228 A C 2.122 179.695 177.584 -0.018 0.000 1.175 228 A CA 2.710 54.776 52.037 0.048 0.000 0.628 228 A CB -0.608 18.406 19.000 0.023 0.000 0.814 228 A HN -0.441 7.763 8.150 0.102 0.006 0.444 229 M N -3.804 115.758 119.600 -0.063 0.000 2.700 229 M HA -0.279 nan 4.480 nan 0.000 0.249 229 M C 0.366 176.286 176.300 -0.633 0.000 1.082 229 M CA 2.229 57.359 55.300 -0.283 0.000 1.077 229 M CB 0.102 32.531 32.600 -0.284 0.000 1.477 229 M HN -0.543 7.633 8.290 0.002 0.116 0.529 230 Y N -4.600 115.711 120.300 0.020 0.000 2.527 230 Y HA 0.037 nan 4.550 nan 0.000 0.247 230 Y C -0.424 175.489 175.900 0.021 0.000 1.138 230 Y CA -0.082 58.029 58.100 0.019 0.000 1.228 230 Y CB 1.639 40.111 38.460 0.021 0.000 1.252 230 Y HN -0.689 7.444 8.280 0.057 0.180 0.531 231 I N 1.697 122.304 120.570 0.062 0.000 2.517 231 I HA -0.210 nan 4.170 nan 0.000 0.285 231 I C -0.070 176.064 176.117 0.029 0.000 1.106 231 I CA 0.553 61.888 61.300 0.058 0.000 1.402 231 I CB 0.256 38.285 38.000 0.049 0.000 1.399 231 I HN -0.844 7.377 8.210 0.018 0.000 0.535 232 R N 7.669 128.194 120.500 0.042 0.000 2.438 232 R HA -0.071 nan 4.340 nan 0.000 0.287 232 R C -0.449 175.861 176.300 0.015 0.000 1.077 232 R CA 1.186 57.302 56.100 0.027 0.000 1.034 232 R CB 0.416 30.738 30.300 0.036 0.000 0.993 232 R HN 0.349 8.652 8.270 0.055 0.000 0.459 233 E N -0.864 119.339 120.200 0.006 0.000 3.286 233 E HA -0.359 nan 4.350 nan 0.000 0.292 233 E C 0.224 176.830 176.600 0.009 0.000 0.928 233 E CA 0.912 57.315 56.400 0.004 0.000 0.982 233 E CB -1.507 28.193 29.700 0.001 0.000 1.500 233 E HN 0.542 8.903 8.360 0.003 0.000 0.441 234 R N -0.321 120.183 120.500 0.007 0.000 2.103 234 R HA -0.365 nan 4.340 nan 0.000 0.234 234 R C 0.786 177.098 176.300 0.021 0.000 1.132 234 R CA 3.466 59.575 56.100 0.014 0.000 0.925 234 R CB -0.340 29.960 30.300 0.001 0.000 0.842 234 R HN -0.785 7.437 8.270 -0.001 0.047 0.430 235 L N -1.742 119.485 121.223 0.007 0.000 1.990 235 L HA -0.168 nan 4.340 nan 0.000 0.213 235 L C -0.198 176.692 176.870 0.033 0.000 1.072 235 L CA 4.388 59.236 54.840 0.013 0.000 0.755 235 L CB -2.704 39.353 42.059 -0.003 0.000 0.889 235 L HN 0.257 8.482 8.230 -0.008 0.000 0.432 236 P HA -0.243 nan 4.420 nan 0.000 0.219 236 P C 1.796 179.142 177.300 0.076 0.000 1.146 236 P CA 3.077 66.205 63.100 0.046 0.000 0.808 236 P CB -0.526 31.191 31.700 0.027 0.000 0.779 237 K N -1.353 119.086 120.400 0.064 0.000 2.031 237 K HA -0.242 nan 4.320 nan 0.000 0.205 237 K C 2.470 179.162 176.600 0.154 0.000 1.049 237 K CA 3.235 59.575 56.287 0.090 0.000 0.939 237 K CB -0.384 32.150 32.500 0.056 0.000 0.717 237 K HN -0.466 7.679 8.250 0.044 0.131 0.438 238 L N -0.199 121.090 121.223 0.110 0.000 2.012 238 L HA -0.371 nan 4.340 nan 0.000 0.210 238 L C 1.975 178.909 176.870 0.107 0.000 1.073 238 L CA 2.822 57.727 54.840 0.108 0.000 0.748 238 L CB -0.878 41.226 42.059 0.075 0.000 0.891 238 L HN 0.316 8.529 8.230 0.080 0.065 0.431 239 R N -2.067 118.490 120.500 0.094 0.000 2.091 239 R HA -0.443 nan 4.340 nan 0.000 0.238 239 R C 2.385 178.739 176.300 0.091 0.000 1.136 239 R CA 3.771 59.917 56.100 0.076 0.000 0.959 239 R CB -0.324 30.014 30.300 0.064 0.000 0.856 239 R HN 0.287 8.608 8.270 0.085 0.000 0.437 240 Y N 0.651 120.964 120.300 0.021 0.000 2.293 240 Y HA -0.377 nan 4.550 nan 0.000 0.291 240 Y C 1.183 177.100 175.900 0.028 0.000 1.137 240 Y CA 3.167 61.279 58.100 0.019 0.000 1.202 240 Y CB -0.126 38.344 38.460 0.017 0.000 0.990 240 Y HN -0.455 7.892 8.280 0.254 0.085 0.537 241 D N 0.144 120.625 120.400 0.134 0.000 2.097 241 D HA -0.354 nan 4.640 nan 0.000 0.195 241 D C 2.123 178.417 176.300 -0.010 0.000 0.989 241 D CA 3.556 57.601 54.000 0.074 0.000 0.827 241 D CB -0.690 40.204 40.800 0.156 0.000 0.966 241 D HN 0.017 8.400 8.370 0.229 0.124 0.456 242 K N -0.125 120.281 120.400 0.011 0.000 2.063 242 K HA -0.426 nan 4.320 nan 0.000 0.208 242 K C 2.655 179.220 176.600 -0.059 0.000 1.048 242 K CA 3.136 59.422 56.287 -0.003 0.000 0.928 242 K CB 0.068 32.572 32.500 0.006 0.000 0.713 242 K HN -0.041 8.233 8.250 0.040 0.000 0.442 243 Q N -1.990 117.744 119.800 -0.111 0.000 2.016 243 Q HA -0.313 nan 4.340 nan 0.000 0.200 243 Q C 2.287 178.176 176.000 -0.185 0.000 0.978 243 Q CA 2.664 58.383 55.803 -0.140 0.000 0.833 243 Q CB 0.117 28.764 28.738 -0.152 0.000 0.895 243 Q HN -0.607 7.599 8.270 -0.107 0.000 0.427 244 L N -1.267 119.760 121.223 -0.326 0.000 2.013 244 L HA -0.264 nan 4.340 nan 0.000 0.212 244 L C 1.883 178.658 176.870 -0.159 0.000 1.073 244 L CA 2.720 57.371 54.840 -0.315 0.000 0.753 244 L CB 0.502 42.270 42.059 -0.485 0.000 0.890 244 L HN -0.532 7.424 8.230 -0.456 0.000 0.432 245 V N -5.557 114.318 119.914 -0.065 0.000 2.951 245 V HA -0.197 nan 4.120 nan 0.000 0.255 245 V C 0.606 176.773 176.094 0.123 0.000 1.088 245 V CA 1.854 64.213 62.300 0.098 0.000 1.109 245 V CB -0.332 31.687 31.823 0.326 0.000 0.724 245 V HN -0.352 7.795 8.190 -0.071 0.000 0.471 246 G N -2.112 106.695 108.800 0.011 0.000 2.259 246 G HA2 -0.337 nan 3.960 nan 0.000 0.217 246 G HA3 -0.337 nan 3.960 nan 0.000 0.217 246 G C 0.583 175.430 174.900 -0.088 0.000 1.001 246 G CA 1.081 46.163 45.100 -0.030 0.000 0.627 246 G HN -0.440 7.710 8.290 -0.027 0.123 0.501 247 V N 2.819 122.656 119.914 -0.129 0.000 2.764 247 V HA -0.486 nan 4.120 nan 0.000 0.261 247 V C 1.933 177.950 176.094 -0.128 0.000 1.108 247 V CA 3.350 65.530 62.300 -0.199 0.000 1.129 247 V CB -1.474 30.226 31.823 -0.205 0.000 0.701 247 V HN 0.380 8.521 8.190 -0.081 0.000 0.495 248 T N -1.818 112.684 114.554 -0.087 0.000 2.708 248 T HA -0.246 nan 4.350 nan 0.000 0.266 248 T C 1.911 176.568 174.700 -0.072 0.000 1.037 248 T CA 3.040 65.100 62.100 -0.066 0.000 1.146 248 T CB -0.215 68.620 68.868 -0.055 0.000 0.865 248 T HN -0.609 7.519 8.240 -0.078 0.065 0.435 249 E N 2.129 122.283 120.200 -0.077 0.000 2.232 249 E HA 0.172 nan 4.350 nan 0.000 0.296 249 E C -1.089 175.453 176.600 -0.097 0.000 1.372 249 E CA -0.716 55.640 56.400 -0.074 0.000 1.527 249 E CB -1.729 27.935 29.700 -0.060 0.000 1.424 249 E HN -0.076 8.146 8.360 -0.079 0.091 0.485 250 R N -0.942 119.489 120.500 -0.116 0.000 3.616 250 R HA 0.225 nan 4.340 nan 0.000 0.259 250 R C -1.993 174.218 176.300 -0.148 0.000 0.945 250 R CA -0.613 55.394 56.100 -0.155 0.000 0.783 250 R CB 2.187 32.350 30.300 -0.229 0.000 1.716 250 R HN -0.557 7.578 8.270 -0.103 0.073 0.411 251 E N -0.090 119.996 120.200 -0.191 0.000 2.347 251 E HA 0.173 nan 4.350 nan 0.000 0.285 251 E C -2.325 174.180 176.600 -0.159 0.000 0.925 251 E CA -0.163 56.155 56.400 -0.136 0.000 0.779 251 E CB 1.460 31.110 29.700 -0.084 0.000 1.233 251 E HN 0.212 8.411 8.360 -0.269 0.000 0.414 252 S N 0.796 116.450 115.700 -0.077 0.000 2.843 252 S HA 0.314 nan 4.470 nan 0.000 0.301 252 S C -0.764 173.864 174.600 0.046 0.000 1.206 252 S CA -1.001 57.247 58.200 0.081 0.000 0.875 252 S CB 1.893 65.125 63.200 0.053 0.000 1.248 252 S HN -0.202 8.068 8.310 -0.066 0.000 0.555 253 Y N -1.796 118.674 120.300 0.282 0.000 2.461 253 Y HA 0.145 nan 4.550 nan 0.000 0.277 253 Y C 0.034 176.005 175.900 0.118 0.000 1.182 253 Y CA 0.213 58.416 58.100 0.170 0.000 1.276 253 Y CB -0.106 38.449 38.460 0.158 0.000 1.087 253 Y HN 0.364 9.041 8.280 0.661 0.000 0.519 254 V N 2.305 122.356 119.914 0.228 0.000 2.479 254 V HA -0.349 nan 4.120 nan 0.000 0.284 254 V C 0.730 176.882 176.094 0.096 0.000 0.981 254 V CA 1.771 64.162 62.300 0.153 0.000 1.139 254 V CB -1.256 30.625 31.823 0.096 0.000 0.947 254 V HN -0.604 7.618 8.190 0.205 0.091 0.468 255 K N 5.717 126.165 120.400 0.079 0.000 2.155 255 K HA -0.172 nan 4.320 nan 0.000 0.203 255 K C 0.472 177.083 176.600 0.017 0.000 1.052 255 K CA 1.236 57.542 56.287 0.033 0.000 0.948 255 K CB -0.059 32.436 32.500 -0.008 0.000 0.728 255 K HN 0.279 8.584 8.250 0.091 0.000 0.448 256 A N 0.000 122.837 122.820 0.028 0.000 2.254 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A CA 0.000 52.051 52.037 0.023 0.000 0.836 256 A CB 0.000 19.024 19.000 0.040 0.000 0.831 256 A HN 0.000 8.152 8.150 0.045 0.025 0.486