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 2ew0_1_A DATA FIRST_RESID 5 DATA SEQUENCE YLTHRCLIAP PEXADDFFAN TVIYLARHDE EGAQGIIINR PAGIQIKELL DATA SEQUENCE NDLDIDADNV NPHEVLQGGP LRPEAGFVLH TGQPTWHSSI AVGENVCITT DATA SEQUENCE SKDILDAIAH NEGVGRYQIA LGYASWGKNQ LEDEIARGDW LICDADXDLI DATA SEQUENCE FNLPYDDRWD AAYKKIGVDR TWLAS 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.929 175.900 0.049 0.000 1.272 5 Y CA 0.000 58.051 58.100 -0.082 0.000 1.940 5 Y CB 0.000 38.279 38.460 -0.301 0.000 1.050 6 L N 1.042 122.517 121.223 0.420 0.000 2.791 6 L HA 0.254 4.595 4.340 0.001 0.000 0.239 6 L C -0.120 176.777 176.870 0.044 0.000 1.203 6 L CA 0.130 55.053 54.840 0.138 0.000 1.002 6 L CB -0.357 41.687 42.059 -0.025 0.000 1.295 6 L HN 0.519 nan 8.230 nan 0.000 0.504 7 T N -0.604 114.005 114.554 0.092 0.000 2.940 7 T HA -0.054 4.297 4.350 0.001 0.000 0.309 7 T C 0.972 175.696 174.700 0.039 0.000 1.056 7 T CA 0.488 62.592 62.100 0.006 0.000 1.137 7 T CB 0.264 69.139 68.868 0.013 0.000 0.976 7 T HN 0.490 nan 8.240 nan 0.000 0.547 8 H N -0.135 118.796 119.070 -0.231 0.000 3.642 8 H HA -0.164 4.393 4.556 0.001 0.000 0.185 8 H C 0.239 175.553 175.328 -0.023 0.000 0.992 8 H CA 0.502 56.475 56.048 -0.125 0.000 1.216 8 H CB -0.220 29.564 29.762 0.036 0.000 1.055 8 H HN 0.399 nan 8.280 nan 0.000 0.351 9 R N 0.195 120.610 120.500 -0.143 0.000 2.607 9 R HA 0.479 4.820 4.340 0.001 0.000 0.261 9 R C -0.091 176.129 176.300 -0.133 0.000 1.051 9 R CA -0.027 55.986 56.100 -0.145 0.000 1.110 9 R CB 1.079 31.301 30.300 -0.130 0.000 1.158 9 R HN 0.164 nan 8.270 nan 0.000 0.543 10 C N 1.909 121.148 119.300 -0.102 0.000 2.345 10 C HA 0.493 4.954 4.460 0.001 0.000 0.323 10 C C 0.342 175.269 174.990 -0.105 0.000 1.276 10 C CA -0.737 58.242 59.018 -0.064 0.000 1.543 10 C CB 0.403 28.130 27.740 -0.021 0.000 2.211 10 C HN 0.531 nan 8.230 nan 0.000 0.493 11 L N 4.162 125.300 121.223 -0.142 0.000 2.350 11 L HA 0.574 4.915 4.340 0.001 0.000 0.275 11 L C -0.279 176.637 176.870 0.077 0.000 1.099 11 L CA -0.047 54.703 54.840 -0.150 0.000 0.808 11 L CB 0.666 42.398 42.059 -0.545 0.000 1.149 11 L HN 0.550 nan 8.230 nan 0.000 0.442 12 I N 2.188 122.901 120.570 0.238 0.000 2.466 12 I HA 0.367 4.538 4.170 0.001 0.000 0.289 12 I C 0.136 176.583 176.117 0.551 0.000 1.026 12 I CA -0.601 60.876 61.300 0.296 0.000 1.078 12 I CB 1.975 40.005 38.000 0.049 0.000 1.249 12 I HN 0.613 nan 8.210 nan 0.000 0.429 13 A N 7.979 131.205 122.820 0.677 0.000 2.491 13 A HA 0.460 4.781 4.320 0.001 0.000 0.261 13 A C -2.418 175.466 177.584 0.500 0.000 1.101 13 A CA -0.970 51.372 52.037 0.508 0.000 0.772 13 A CB -0.618 18.637 19.000 0.426 0.000 1.043 13 A HN 0.365 nan 8.150 nan 0.000 0.501 14 P HA 0.068 nan 4.420 nan 0.000 0.269 14 P C -1.623 175.825 177.300 0.248 0.000 1.215 14 P CA -1.045 62.240 63.100 0.309 0.000 0.780 14 P CB 0.237 32.041 31.700 0.173 0.000 0.898 15 P HA -0.165 nan 4.420 nan 0.000 0.219 15 P C 0.444 177.721 177.300 -0.038 0.000 1.146 15 P CA 1.534 64.638 63.100 0.007 0.000 0.808 15 P CB 0.098 31.801 31.700 0.005 0.000 0.779 19 D N 2.355 122.764 120.400 0.015 0.000 2.502 19 D HA 0.030 4.671 4.640 0.001 0.000 0.249 19 D C 1.098 177.450 176.300 0.088 0.000 1.188 19 D CA 0.848 54.900 54.000 0.086 0.000 0.890 19 D CB 0.628 41.527 40.800 0.165 0.000 1.140 19 D HN 0.494 nan 8.370 nan 0.000 0.505 20 D N 3.356 123.803 120.400 0.079 0.000 2.182 20 D HA -0.247 4.393 4.640 0.001 0.000 0.201 20 D C 1.684 178.010 176.300 0.043 0.000 0.986 20 D CA 0.804 54.832 54.000 0.046 0.000 0.847 20 D CB -0.407 40.421 40.800 0.047 0.000 0.942 20 D HN 0.478 nan 8.370 nan 0.000 0.467 21 F N -0.034 119.885 119.950 -0.051 0.000 2.220 21 F HA 0.151 4.679 4.527 0.001 0.000 0.290 21 F C 1.714 177.364 175.800 -0.250 0.000 1.080 21 F CA 0.440 58.322 58.000 -0.197 0.000 1.318 21 F CB -0.019 38.780 39.000 -0.334 0.000 1.063 21 F HN -0.258 nan 8.300 nan 0.000 0.498 22 F N 0.934 121.005 119.950 0.201 0.000 2.797 22 F HA 0.347 4.875 4.527 0.000 0.000 0.302 22 F C 1.359 177.212 175.800 0.088 0.000 1.130 22 F CA 0.114 58.233 58.000 0.198 0.000 1.387 22 F CB -1.084 38.161 39.000 0.408 0.000 1.107 22 F HN -0.087 nan 8.300 nan 0.000 0.577 23 A N 0.583 123.467 122.820 0.107 0.000 2.498 23 A HA 0.129 4.450 4.320 0.001 0.000 0.239 23 A C 1.204 178.753 177.584 -0.059 0.000 1.068 23 A CA 0.368 52.407 52.037 0.004 0.000 0.766 23 A CB -0.359 18.600 19.000 -0.069 0.000 1.003 23 A HN 0.544 nan 8.150 nan 0.000 0.497 24 N N -0.982 117.636 118.700 -0.137 0.000 2.741 24 N HA -0.169 4.571 4.740 0.001 0.000 0.251 24 N C 0.123 175.675 175.510 0.071 0.000 1.112 24 N CA 1.697 54.548 53.050 -0.333 0.000 0.750 24 N CB -1.584 36.666 38.487 -0.394 0.000 1.119 24 N HN 1.233 nan 8.380 nan 0.000 0.561 25 T N -3.333 111.403 114.554 0.303 0.000 2.943 25 T HA 0.700 5.051 4.350 0.001 0.000 0.284 25 T C 0.086 175.076 174.700 0.484 0.000 1.015 25 T CA -0.660 61.661 62.100 0.368 0.000 1.042 25 T CB 2.267 71.361 68.868 0.377 0.000 1.055 25 T HN 0.008 nan 8.240 nan 0.000 0.500 26 V N 2.666 122.784 119.914 0.341 0.000 2.483 26 V HA 0.478 4.599 4.120 0.001 0.000 0.297 26 V C -0.414 175.802 176.094 0.203 0.000 1.027 26 V CA -0.840 61.606 62.300 0.243 0.000 0.855 26 V CB 1.256 33.178 31.823 0.165 0.000 0.995 26 V HN 0.859 nan 8.190 nan 0.000 0.424 27 I N 4.957 125.622 120.570 0.159 0.000 2.389 27 I HA 0.362 4.533 4.170 0.001 0.000 0.288 27 I C -0.979 175.196 176.117 0.098 0.000 0.999 27 I CA -0.848 60.537 61.300 0.142 0.000 1.129 27 I CB 1.568 39.639 38.000 0.119 0.000 1.288 27 I HN 0.575 nan 8.210 nan 0.000 0.444 28 Y N 7.397 127.694 120.300 -0.006 0.000 2.393 28 Y HA 0.372 4.923 4.550 0.002 0.000 0.338 28 Y C -0.444 175.437 175.900 -0.031 0.000 1.029 28 Y CA -0.512 57.564 58.100 -0.041 0.000 1.239 28 Y CB 0.626 39.064 38.460 -0.037 0.000 1.170 28 Y HN 0.402 nan 8.280 nan 0.000 0.515 29 L N 7.824 128.763 121.223 -0.473 0.000 2.342 29 L HA 0.276 4.616 4.340 0.001 0.000 0.285 29 L C 1.122 177.644 176.870 -0.581 0.000 1.095 29 L CA 0.005 54.591 54.840 -0.422 0.000 0.843 29 L CB 0.738 42.586 42.059 -0.351 0.000 1.201 29 L HN 0.919 nan 8.230 nan 0.000 0.445 30 A N 4.605 127.200 122.820 -0.376 0.000 1.970 30 A HA 0.048 4.369 4.320 0.001 0.000 0.216 30 A C 1.080 178.573 177.584 -0.152 0.000 1.170 30 A CA 0.767 52.640 52.037 -0.273 0.000 0.645 30 A CB 0.128 19.043 19.000 -0.142 0.000 0.816 30 A HN 0.730 nan 8.150 nan 0.000 0.447 31 R N -1.504 118.934 120.500 -0.104 0.000 2.604 31 R HA 0.446 4.786 4.340 0.001 0.000 0.270 31 R C -2.115 174.203 176.300 0.030 0.000 1.052 31 R CA -0.585 55.487 56.100 -0.047 0.000 0.902 31 R CB 1.166 31.441 30.300 -0.042 0.000 1.233 31 R HN 0.371 nan 8.270 nan 0.000 0.455 32 H N 2.397 121.390 119.070 -0.128 0.000 3.240 32 H HA 0.305 4.862 4.556 0.001 0.000 0.329 32 H C -1.833 173.297 175.328 -0.329 0.000 1.024 32 H CA -0.705 55.275 56.048 -0.113 0.000 1.487 32 H CB 0.860 30.599 29.762 -0.038 0.000 1.909 32 H HN 0.835 nan 8.280 nan 0.000 0.465 33 D N 1.294 121.425 120.400 -0.449 0.000 2.904 33 D HA 0.153 4.794 4.640 0.001 0.000 0.290 33 D C 0.925 176.971 176.300 -0.424 0.000 1.180 33 D CA -0.436 53.026 54.000 -0.896 0.000 1.065 33 D CB 0.314 40.818 40.800 -0.494 0.000 1.386 33 D HN 0.476 nan 8.370 nan 0.000 0.599 34 E N -0.477 119.564 120.200 -0.265 0.000 2.338 34 E HA -0.133 4.218 4.350 0.001 0.000 0.197 34 E C 0.858 177.476 176.600 0.030 0.000 1.007 34 E CA 0.931 57.332 56.400 0.002 0.000 0.849 34 E CB -0.274 29.436 29.700 0.016 0.000 0.774 34 E HN 0.520 nan 8.360 nan 0.000 0.506 35 E N 0.702 120.903 120.200 0.002 0.000 2.452 35 E HA 0.196 4.547 4.350 0.001 0.000 0.197 35 E C 0.668 177.321 176.600 0.089 0.000 1.022 35 E CA 0.297 56.721 56.400 0.040 0.000 0.890 35 E CB 0.894 30.606 29.700 0.020 0.000 0.918 35 E HN 0.363 nan 8.360 nan 0.000 0.496 36 G N 0.574 109.448 108.800 0.123 0.000 2.332 36 G HA2 0.381 4.342 3.960 0.001 0.000 0.265 36 G HA3 0.381 4.342 3.960 0.001 0.000 0.265 36 G C -1.705 173.353 174.900 0.263 0.000 1.329 36 G CA -0.446 44.777 45.100 0.205 0.000 0.949 36 G HN 0.243 nan 8.290 nan 0.000 0.476 37 A N -1.127 121.856 122.820 0.271 0.000 2.572 37 A HA 0.894 5.215 4.320 0.001 0.000 0.295 37 A C -1.176 176.610 177.584 0.338 0.000 1.072 37 A CA -0.324 51.842 52.037 0.216 0.000 0.691 37 A CB 2.164 21.101 19.000 -0.104 0.000 1.291 37 A HN 0.961 nan 8.150 nan 0.000 0.404 38 Q N -0.379 119.553 119.800 0.220 0.000 2.331 38 Q HA 0.685 5.026 4.340 0.001 0.000 0.272 38 Q C -0.112 175.985 176.000 0.161 0.000 1.062 38 Q CA 0.063 56.010 55.803 0.241 0.000 0.806 38 Q CB 2.447 31.233 28.738 0.080 0.000 1.312 38 Q HN 1.275 nan 8.270 nan 0.000 0.431 39 G N 1.056 110.009 108.800 0.254 0.000 2.694 39 G HA2 0.791 4.752 3.960 0.001 0.000 0.290 39 G HA3 0.791 4.752 3.960 0.001 0.000 0.290 39 G C -1.457 173.525 174.900 0.136 0.000 1.386 39 G CA -0.479 44.712 45.100 0.151 0.000 0.872 39 G HN 0.388 nan 8.290 nan 0.000 0.475 40 I N 1.150 121.796 120.570 0.128 0.000 2.447 40 I HA 0.334 4.505 4.170 0.001 0.000 0.287 40 I C 0.092 176.322 176.117 0.189 0.000 1.023 40 I CA -0.713 60.673 61.300 0.143 0.000 1.083 40 I CB 1.492 39.563 38.000 0.118 0.000 1.245 40 I HN 0.364 nan 8.210 nan 0.000 0.434 41 I N 6.679 127.367 120.570 0.197 0.000 2.618 41 I HA 0.024 4.195 4.170 0.001 0.000 0.284 41 I C 1.384 177.581 176.117 0.133 0.000 1.146 41 I CA 0.390 61.800 61.300 0.184 0.000 1.425 41 I CB 0.659 38.755 38.000 0.160 0.000 1.383 41 I HN 0.550 nan 8.210 nan 0.000 0.562 42 I N 2.509 123.154 120.570 0.126 0.000 3.974 42 I HA 0.225 4.396 4.170 0.001 0.000 0.334 42 I C 0.598 176.797 176.117 0.136 0.000 1.437 42 I CA -0.135 61.224 61.300 0.099 0.000 1.113 42 I CB -0.142 37.884 38.000 0.044 0.000 1.063 42 I HN 0.632 nan 8.210 nan 0.000 0.400 43 N N 2.062 120.832 118.700 0.118 0.000 2.305 43 N HA 0.130 4.871 4.740 0.001 0.000 0.248 43 N C -0.105 175.427 175.510 0.037 0.000 1.290 43 N CA -0.383 52.759 53.050 0.153 0.000 0.873 43 N CB 0.465 39.066 38.487 0.190 0.000 1.261 43 N HN 0.412 nan 8.380 nan 0.000 0.504 44 R N 1.281 121.739 120.500 -0.070 0.000 2.443 44 R HA 0.425 4.765 4.340 0.001 0.000 0.287 44 R C -2.871 173.310 176.300 -0.197 0.000 1.425 44 R CA -1.304 54.722 56.100 -0.123 0.000 1.300 44 R CB 1.098 31.324 30.300 -0.123 0.000 1.129 44 R HN -0.071 nan 8.270 nan 0.000 0.577 45 P HA 0.016 nan 4.420 nan 0.000 0.267 45 P C -0.203 177.012 177.300 -0.143 0.000 1.200 45 P CA 0.275 63.199 63.100 -0.293 0.000 0.772 45 P CB 1.236 32.754 31.700 -0.304 0.000 0.855 46 A N 2.942 125.704 122.820 -0.096 0.000 2.218 46 A HA 0.380 4.701 4.320 0.001 0.000 0.209 46 A C 1.428 178.992 177.584 -0.033 0.000 1.168 46 A CA 0.718 52.727 52.037 -0.047 0.000 0.804 46 A CB -1.171 17.820 19.000 -0.014 0.000 0.834 46 A HN 0.708 nan 8.150 nan 0.000 0.482 47 G N -0.625 108.152 108.800 -0.038 0.000 2.182 47 G HA2 -0.193 3.768 3.960 0.001 0.000 0.248 47 G HA3 -0.193 3.768 3.960 0.001 0.000 0.248 47 G C -0.158 174.739 174.900 -0.005 0.000 1.042 47 G CA 0.381 45.469 45.100 -0.020 0.000 0.775 47 G HN 0.517 nan 8.290 nan 0.000 0.501 48 I N -0.295 120.276 120.570 0.002 0.000 2.533 48 I HA 0.340 4.510 4.170 0.001 0.000 0.290 48 I C -0.019 176.118 176.117 0.035 0.000 1.056 48 I CA -1.077 60.234 61.300 0.017 0.000 1.057 48 I CB 1.864 39.876 38.000 0.019 0.000 1.240 48 I HN -0.060 nan 8.210 nan 0.000 0.423 49 Q N 3.163 122.987 119.800 0.040 0.000 2.260 49 Q HA 0.229 4.570 4.340 0.001 0.000 0.242 49 Q C 0.859 176.903 176.000 0.073 0.000 0.932 49 Q CA -0.297 55.544 55.803 0.062 0.000 0.891 49 Q CB 2.073 30.841 28.738 0.050 0.000 1.222 49 Q HN 0.664 nan 8.270 nan 0.000 0.453 50 I N 2.674 123.311 120.570 0.111 0.000 2.264 50 I HA -0.295 3.876 4.170 0.001 0.000 0.248 50 I C 2.022 178.170 176.117 0.052 0.000 1.111 50 I CA 1.826 63.189 61.300 0.104 0.000 1.382 50 I CB -0.103 37.995 38.000 0.164 0.000 1.060 50 I HN 0.636 nan 8.210 nan 0.000 0.418 51 K N 0.387 120.814 120.400 0.045 0.000 2.057 51 K HA -0.217 4.104 4.320 0.001 0.000 0.207 51 K C 1.968 178.573 176.600 0.009 0.000 1.049 51 K CA 1.831 58.128 56.287 0.016 0.000 0.931 51 K CB -0.140 32.369 32.500 0.015 0.000 0.714 51 K HN 0.498 nan 8.250 nan 0.000 0.440 52 E N 0.543 120.753 120.200 0.017 0.000 2.051 52 E HA -0.223 4.128 4.350 0.001 0.000 0.192 52 E C 2.032 178.636 176.600 0.007 0.000 0.991 52 E CA 1.150 57.557 56.400 0.011 0.000 0.799 52 E CB -0.166 29.543 29.700 0.015 0.000 0.748 52 E HN 0.184 nan 8.360 nan 0.000 0.449 53 L N 1.243 122.474 121.223 0.013 0.000 2.017 53 L HA -0.167 4.174 4.340 0.001 0.000 0.208 53 L C 2.105 178.970 176.870 -0.008 0.000 1.073 53 L CA 1.574 56.418 54.840 0.007 0.000 0.745 53 L CB -0.439 41.631 42.059 0.018 0.000 0.894 53 L HN 0.114 nan 8.230 nan 0.000 0.432 54 L N -0.491 120.724 121.223 -0.014 0.000 2.012 54 L HA -0.264 4.076 4.340 0.001 0.000 0.210 54 L C 2.278 179.132 176.870 -0.027 0.000 1.073 54 L CA 2.011 56.832 54.840 -0.031 0.000 0.748 54 L CB -0.803 41.229 42.059 -0.044 0.000 0.891 54 L HN 0.446 nan 8.230 nan 0.000 0.431 55 N N -0.356 118.332 118.700 -0.020 0.000 2.166 55 N HA -0.192 4.549 4.740 0.001 0.000 0.186 55 N C 1.231 176.733 175.510 -0.013 0.000 1.019 55 N CA 1.122 54.162 53.050 -0.017 0.000 0.856 55 N CB -0.038 38.442 38.487 -0.012 0.000 0.993 55 N HN 0.341 nan 8.380 nan 0.000 0.426 56 D N 0.787 121.181 120.400 -0.010 0.000 2.264 56 D HA -0.042 4.598 4.640 0.001 0.000 0.208 56 D C 1.314 177.606 176.300 -0.012 0.000 0.966 56 D CA 0.690 54.685 54.000 -0.009 0.000 0.864 56 D CB 0.054 40.851 40.800 -0.005 0.000 0.933 56 D HN 0.312 nan 8.370 nan 0.000 0.499 57 L N 0.435 121.648 121.223 -0.017 0.000 2.629 57 L HA 0.048 4.389 4.340 0.001 0.000 0.230 57 L C -0.495 176.363 176.870 -0.019 0.000 1.151 57 L CA -0.066 54.761 54.840 -0.022 0.000 0.924 57 L CB -0.216 41.824 42.059 -0.032 0.000 1.137 57 L HN -0.157 nan 8.230 nan 0.000 0.457 58 D N 0.463 120.854 120.400 -0.016 0.000 2.746 58 D HA -0.180 4.461 4.640 0.001 0.000 0.236 58 D C -0.468 175.824 176.300 -0.014 0.000 1.129 58 D CA 0.817 54.809 54.000 -0.012 0.000 0.691 58 D CB -1.175 39.620 40.800 -0.008 0.000 1.077 58 D HN 0.248 nan 8.370 nan 0.000 0.432 59 I N 0.580 121.137 120.570 -0.022 0.000 2.447 59 I HA 0.199 4.370 4.170 0.001 0.000 0.287 59 I C 0.124 176.218 176.117 -0.039 0.000 1.023 59 I CA -0.953 60.330 61.300 -0.028 0.000 1.083 59 I CB 1.495 39.471 38.000 -0.039 0.000 1.245 59 I HN -0.145 nan 8.210 nan 0.000 0.434 60 D N 6.057 126.434 120.400 -0.039 0.000 2.424 60 D HA 0.326 4.967 4.640 0.001 0.000 0.244 60 D C 0.266 176.502 176.300 -0.107 0.000 1.134 60 D CA 0.265 54.232 54.000 -0.055 0.000 0.881 60 D CB 1.791 42.567 40.800 -0.040 0.000 1.191 60 D HN 0.691 nan 8.370 nan 0.000 0.445 61 A N 2.178 124.938 122.820 -0.100 0.000 3.214 61 A HA 0.098 4.419 4.320 0.001 0.000 0.203 61 A C 0.642 178.175 177.584 -0.086 0.000 0.960 61 A CA -0.485 51.474 52.037 -0.129 0.000 1.113 61 A CB 0.267 19.207 19.000 -0.100 0.000 1.280 61 A HN 0.230 nan 8.150 nan 0.000 0.573 62 D N 0.705 121.060 120.400 -0.075 0.000 2.221 62 D HA -0.112 4.529 4.640 0.001 0.000 0.204 62 D C 0.940 177.218 176.300 -0.036 0.000 0.982 62 D CA 1.304 55.279 54.000 -0.043 0.000 0.857 62 D CB 0.228 41.009 40.800 -0.033 0.000 0.934 62 D HN 0.541 nan 8.370 nan 0.000 0.475 63 N N -0.128 118.539 118.700 -0.056 0.000 2.187 63 N HA 0.016 4.757 4.740 0.001 0.000 0.212 63 N C 0.116 175.612 175.510 -0.024 0.000 1.152 63 N CA -0.114 52.917 53.050 -0.031 0.000 0.872 63 N CB 1.550 40.022 38.487 -0.025 0.000 1.025 63 N HN 0.018 nan 8.380 nan 0.000 0.514 64 V N 2.234 122.127 119.914 -0.036 0.000 2.673 64 V HA -0.009 4.112 4.120 0.001 0.000 0.303 64 V C -0.006 176.109 176.094 0.036 0.000 1.046 64 V CA -0.195 62.099 62.300 -0.010 0.000 1.126 64 V CB 0.300 32.112 31.823 -0.019 0.000 0.934 64 V HN 0.184 nan 8.190 nan 0.000 0.487 65 N N 7.714 126.455 118.700 0.069 0.000 2.518 65 N HA 0.297 5.038 4.740 0.001 0.000 0.266 65 N C -2.408 173.181 175.510 0.130 0.000 1.196 65 N CA -1.043 52.063 53.050 0.094 0.000 0.947 65 N CB 0.548 39.103 38.487 0.113 0.000 1.098 65 N HN 0.570 nan 8.380 nan 0.000 0.450 66 P HA 0.001 nan 4.420 nan 0.000 0.266 66 P C -0.537 176.871 177.300 0.180 0.000 1.195 66 P CA 0.753 63.922 63.100 0.114 0.000 0.768 66 P CB 0.742 32.481 31.700 0.066 0.000 0.838 67 H N 0.780 119.889 119.070 0.064 0.000 3.121 67 H HA 0.157 4.714 4.556 0.001 0.000 0.337 67 H C -0.644 174.719 175.328 0.059 0.000 1.198 67 H CA -0.409 55.670 56.048 0.051 0.000 1.274 67 H CB 1.793 31.589 29.762 0.055 0.000 1.954 67 H HN 0.339 nan 8.280 nan 0.000 0.531 68 E N 1.991 122.253 120.200 0.104 0.000 2.349 68 E HA 0.280 4.631 4.350 0.001 0.000 0.265 68 E C -0.203 176.508 176.600 0.185 0.000 1.064 68 E CA -0.692 55.770 56.400 0.105 0.000 0.886 68 E CB 1.899 31.594 29.700 -0.008 0.000 1.036 68 E HN 0.224 nan 8.360 nan 0.000 0.413 69 V N 2.904 122.863 119.914 0.074 0.000 2.513 69 V HA 0.334 4.455 4.120 0.001 0.000 0.299 69 V C 0.281 176.363 176.094 -0.019 0.000 1.035 69 V CA -0.679 61.665 62.300 0.074 0.000 0.889 69 V CB 1.220 33.085 31.823 0.069 0.000 0.988 69 V HN 0.406 nan 8.190 nan 0.000 0.440 70 L N 3.425 124.644 121.223 -0.008 0.000 2.375 70 L HA 0.559 4.900 4.340 0.001 0.000 0.268 70 L C 0.123 177.004 176.870 0.017 0.000 1.058 70 L CA -0.509 54.296 54.840 -0.058 0.000 0.803 70 L CB 1.232 43.258 42.059 -0.055 0.000 1.212 70 L HN 0.631 nan 8.230 nan 0.000 0.451 71 Q N 0.457 120.255 119.800 -0.002 0.000 2.390 71 Q HA 0.231 4.572 4.340 0.001 0.000 0.249 71 Q C 0.679 176.733 176.000 0.090 0.000 0.996 71 Q CA -0.224 55.610 55.803 0.051 0.000 0.899 71 Q CB 1.480 30.227 28.738 0.014 0.000 1.216 71 Q HN 0.861 nan 8.270 nan 0.000 0.465 72 G N 2.603 111.498 108.800 0.158 0.000 2.623 72 G HA2 0.360 4.321 3.960 0.001 0.000 0.214 72 G HA3 0.360 4.321 3.960 0.001 0.000 0.214 72 G C 0.403 175.426 174.900 0.205 0.000 1.138 72 G CA 0.532 45.744 45.100 0.187 0.000 0.794 72 G HN 0.802 nan 8.290 nan 0.000 0.535 73 G N -1.083 107.842 108.800 0.208 0.000 2.322 73 G HA2 0.421 4.382 3.960 0.001 0.000 0.295 73 G HA3 0.421 4.382 3.960 0.001 0.000 0.295 73 G C -2.627 172.298 174.900 0.042 0.000 1.369 73 G CA 0.043 45.257 45.100 0.189 0.000 0.821 73 G HN -0.163 nan 8.290 nan 0.000 0.536 74 P HA 0.197 nan 4.420 nan 0.000 0.245 74 P C 0.401 177.478 177.300 -0.372 0.000 1.203 74 P CA 0.219 62.943 63.100 -0.627 0.000 0.792 74 P CB 0.496 31.464 31.700 -1.220 0.000 0.997 75 L N 0.764 121.764 121.223 -0.371 0.000 2.325 75 L HA 0.421 4.762 4.340 0.001 0.000 0.279 75 L C 0.712 177.434 176.870 -0.247 0.000 1.054 75 L CA -1.066 53.535 54.840 -0.398 0.000 0.804 75 L CB 0.557 42.199 42.059 -0.696 0.000 1.200 75 L HN -0.189 nan 8.230 nan 0.000 0.436 76 R N 1.463 121.911 120.500 -0.088 0.000 3.059 76 R HA -0.138 4.203 4.340 0.001 0.000 0.251 76 R C -1.881 174.492 176.300 0.121 0.000 0.886 76 R CA 0.146 56.292 56.100 0.078 0.000 0.634 76 R CB -1.203 29.261 30.300 0.273 0.000 1.282 76 R HN 0.546 nan 8.270 nan 0.000 0.487 77 P HA -0.136 nan 4.420 nan 0.000 0.228 77 P C 0.450 177.792 177.300 0.070 0.000 1.151 77 P CA 1.109 64.251 63.100 0.071 0.000 0.770 77 P CB 0.332 32.051 31.700 0.031 0.000 0.786 78 E N 0.452 120.687 120.200 0.059 0.000 2.230 78 E HA 0.114 4.465 4.350 0.001 0.000 0.192 78 E C 1.162 177.765 176.600 0.005 0.000 0.987 78 E CA 0.232 56.649 56.400 0.029 0.000 0.841 78 E CB -0.593 29.119 29.700 0.019 0.000 0.783 78 E HN 0.200 nan 8.360 nan 0.000 0.481 79 A N 1.415 124.256 122.820 0.035 0.000 2.409 79 A HA 0.547 4.867 4.320 0.001 0.000 0.267 79 A C 0.573 177.988 177.584 -0.282 0.000 1.127 79 A CA 0.225 52.190 52.037 -0.120 0.000 0.795 79 A CB 0.215 19.215 19.000 0.001 0.000 1.061 79 A HN 0.175 nan 8.150 nan 0.000 0.502 80 G N 0.878 109.397 108.800 -0.469 0.000 2.371 80 G HA2 0.631 4.592 3.960 0.001 0.000 0.326 80 G HA3 0.631 4.592 3.960 0.001 0.000 0.326 80 G C -0.986 173.476 174.900 -0.730 0.000 1.127 80 G CA -0.437 44.437 45.100 -0.377 0.000 0.885 80 G HN 0.475 nan 8.290 nan 0.000 0.477 81 F N 0.769 120.759 119.950 0.066 0.000 2.557 81 F HA 0.432 4.960 4.527 0.001 0.000 0.316 81 F C -0.172 175.687 175.800 0.099 0.000 1.141 81 F CA -0.917 57.127 58.000 0.073 0.000 0.922 81 F CB 2.719 41.772 39.000 0.087 0.000 1.194 81 F HN 0.246 nan 8.300 nan 0.000 0.443 82 V N 4.872 124.930 119.914 0.241 0.000 2.370 82 V HA 0.402 4.522 4.120 0.001 0.000 0.283 82 V C -0.149 176.146 176.094 0.335 0.000 1.023 82 V CA -0.671 61.772 62.300 0.238 0.000 0.857 82 V CB 1.566 33.427 31.823 0.064 0.000 0.985 82 V HN 0.575 nan 8.190 nan 0.000 0.443 83 L N 6.514 127.951 121.223 0.356 0.000 2.292 83 L HA 0.695 5.036 4.340 0.001 0.000 0.284 83 L C -0.016 177.172 176.870 0.530 0.000 1.065 83 L CA -0.110 54.925 54.840 0.326 0.000 0.806 83 L CB 0.915 43.094 42.059 0.200 0.000 1.175 83 L HN 0.984 nan 8.230 nan 0.000 0.431 84 H N -0.423 118.894 119.070 0.411 0.000 2.918 84 H HA 0.626 5.183 4.556 0.002 0.000 0.303 84 H C -0.694 174.756 175.328 0.203 0.000 1.380 84 H CA -0.811 55.398 56.048 0.268 0.000 1.134 84 H CB 0.993 30.849 29.762 0.156 0.000 1.842 84 H HN 0.429 nan 8.280 nan 0.000 0.533 85 T N -1.879 112.762 114.554 0.145 0.000 2.923 85 T HA 0.683 5.034 4.350 0.001 0.000 0.281 85 T C 0.898 175.731 174.700 0.222 0.000 0.995 85 T CA 0.004 62.162 62.100 0.097 0.000 0.985 85 T CB 1.011 69.857 68.868 -0.037 0.000 1.114 85 T HN 1.830 nan 8.240 nan 0.000 0.548 86 G N 0.542 109.420 108.800 0.129 0.000 2.568 86 G HA2 -0.090 3.871 3.960 0.001 0.000 0.222 86 G HA3 -0.090 3.871 3.960 0.001 0.000 0.222 86 G C -0.790 174.182 174.900 0.120 0.000 1.321 86 G CA -0.402 44.772 45.100 0.123 0.000 0.893 86 G HN 1.002 nan 8.290 nan 0.000 0.569 87 Q N 1.053 120.913 119.800 0.099 0.000 2.221 87 Q HA 0.470 4.811 4.340 0.001 0.000 0.242 87 Q C -1.961 174.123 176.000 0.140 0.000 0.940 87 Q CA -1.335 54.514 55.803 0.077 0.000 0.896 87 Q CB 1.507 30.256 28.738 0.018 0.000 1.226 87 Q HN 0.456 nan 8.270 nan 0.000 0.463 88 P HA -0.014 nan 4.420 nan 0.000 0.230 88 P C 0.276 177.633 177.300 0.095 0.000 1.791 88 P CA 0.169 63.387 63.100 0.197 0.000 1.020 88 P CB -0.293 31.495 31.700 0.146 0.000 1.977 89 T N -3.296 111.220 114.554 -0.063 0.000 3.055 89 T HA -0.028 4.323 4.350 0.001 0.000 0.265 89 T C 0.531 175.019 174.700 -0.353 0.000 1.111 89 T CA -0.069 61.858 62.100 -0.287 0.000 1.118 89 T CB -0.474 68.090 68.868 -0.507 0.000 0.909 89 T HN 0.096 nan 8.240 nan 0.000 0.501 90 W N 1.202 122.512 121.300 0.016 0.000 2.030 90 W HA 0.448 5.109 4.660 0.002 0.000 0.360 90 W C 1.837 178.395 176.519 0.065 0.000 1.370 90 W CA -0.805 56.516 57.345 -0.040 0.000 1.433 90 W CB 0.193 29.611 29.460 -0.070 0.000 1.204 90 W HN 0.135 nan 8.180 nan 0.000 0.649 91 H N -0.343 118.881 119.070 0.257 0.000 2.319 91 H HA -0.085 4.472 4.556 0.001 0.000 0.297 91 H C 0.258 175.660 175.328 0.123 0.000 1.097 91 H CA 1.137 57.269 56.048 0.139 0.000 1.285 91 H CB 0.045 29.874 29.762 0.111 0.000 1.368 91 H HN 0.083 nan 8.280 nan 0.000 0.495 92 S N 0.343 116.208 115.700 0.275 0.000 2.542 92 S HA 0.335 4.806 4.470 0.001 0.000 0.245 92 S C -0.923 173.797 174.600 0.201 0.000 1.325 92 S CA -0.558 57.752 58.200 0.183 0.000 1.176 92 S CB 1.755 65.033 63.200 0.131 0.000 1.045 92 S HN 0.211 nan 8.310 nan 0.000 0.481 93 S N 3.150 118.977 115.700 0.212 0.000 2.546 93 S HA 0.798 5.269 4.470 0.001 0.000 0.274 93 S C -1.513 173.190 174.600 0.171 0.000 1.121 93 S CA -0.628 57.719 58.200 0.245 0.000 0.887 93 S CB 0.588 64.017 63.200 0.383 0.000 1.094 93 S HN 0.439 nan 8.310 nan 0.000 0.474 94 I N 2.732 123.392 120.570 0.150 0.000 2.582 94 I HA 0.500 4.671 4.170 0.001 0.000 0.292 94 I C 0.193 176.358 176.117 0.079 0.000 1.066 94 I CA -0.855 60.503 61.300 0.096 0.000 1.053 94 I CB 1.336 39.380 38.000 0.073 0.000 1.241 94 I HN 0.803 nan 8.210 nan 0.000 0.421 95 A N 5.219 128.071 122.820 0.052 0.000 2.354 95 A HA 0.521 4.841 4.320 0.001 0.000 0.281 95 A C 0.806 178.397 177.584 0.013 0.000 1.174 95 A CA -0.247 51.808 52.037 0.029 0.000 0.828 95 A CB 0.650 19.659 19.000 0.015 0.000 1.099 95 A HN 0.568 nan 8.150 nan 0.000 0.516 96 V N 2.892 122.823 119.914 0.027 0.000 2.436 96 V HA 0.319 4.440 4.120 0.001 0.000 0.240 96 V C 1.493 177.540 176.094 -0.078 0.000 1.040 96 V CA 1.732 64.045 62.300 0.022 0.000 1.052 96 V CB -0.636 31.272 31.823 0.141 0.000 0.707 96 V HN 1.076 nan 8.190 nan 0.000 0.469 97 G N -1.264 107.403 108.800 -0.222 0.000 2.731 97 G HA2 0.382 4.343 3.960 0.001 0.000 0.309 97 G HA3 0.382 4.343 3.960 0.001 0.000 0.309 97 G C -1.357 173.214 174.900 -0.549 0.000 1.273 97 G CA -0.761 43.912 45.100 -0.712 0.000 0.798 97 G HN 0.208 nan 8.290 nan 0.000 0.509 98 E N 1.571 121.417 120.200 -0.590 0.000 3.111 98 E HA -0.066 4.285 4.350 0.001 0.000 0.230 98 E C 0.354 176.949 176.600 -0.008 0.000 1.035 98 E CA 0.930 57.258 56.400 -0.120 0.000 0.944 98 E CB -0.275 29.482 29.700 0.095 0.000 0.919 98 E HN 0.688 nan 8.360 nan 0.000 0.554 99 N N -0.183 118.517 118.700 0.001 0.000 2.686 99 N HA -0.236 4.505 4.740 0.001 0.000 0.249 99 N C -1.077 174.481 175.510 0.080 0.000 1.082 99 N CA 1.009 54.085 53.050 0.044 0.000 0.725 99 N CB -1.587 36.935 38.487 0.060 0.000 1.009 99 N HN 0.164 nan 8.380 nan 0.000 0.545 100 V N -0.780 119.173 119.914 0.066 0.000 2.588 100 V HA 0.623 4.744 4.120 0.001 0.000 0.304 100 V C 0.172 176.290 176.094 0.040 0.000 1.042 100 V CA -0.749 61.618 62.300 0.113 0.000 0.877 100 V CB 1.707 33.655 31.823 0.208 0.000 0.996 100 V HN 0.446 nan 8.190 nan 0.000 0.425 101 C N 4.955 124.195 119.300 -0.100 0.000 2.848 101 C HA 0.715 5.176 4.460 0.001 0.000 0.317 101 C C -0.343 174.567 174.990 -0.135 0.000 1.260 101 C CA -0.811 58.119 59.018 -0.147 0.000 1.656 101 C CB 1.765 29.357 27.740 -0.246 0.000 2.174 101 C HN 0.736 nan 8.230 nan 0.000 0.479 102 I N 1.410 122.010 120.570 0.050 0.000 2.466 102 I HA 0.415 4.586 4.170 0.001 0.000 0.289 102 I C -0.460 175.792 176.117 0.224 0.000 1.026 102 I CA 0.208 61.607 61.300 0.165 0.000 1.078 102 I CB 2.020 40.138 38.000 0.196 0.000 1.249 102 I HN 0.601 nan 8.210 nan 0.000 0.429 103 T N 2.606 117.320 114.554 0.265 0.000 2.824 103 T HA 0.308 4.659 4.350 0.001 0.000 0.282 103 T C 0.648 175.407 174.700 0.098 0.000 0.993 103 T CA -0.479 61.745 62.100 0.207 0.000 0.967 103 T CB 1.642 70.610 68.868 0.167 0.000 0.960 103 T HN 0.770 nan 8.240 nan 0.000 0.441 104 T N -1.579 113.015 114.554 0.066 0.000 3.044 104 T HA 0.204 4.554 4.350 0.001 0.000 0.260 104 T C 1.002 175.675 174.700 -0.045 0.000 1.019 104 T CA -0.425 61.654 62.100 -0.036 0.000 0.921 104 T CB 0.039 68.878 68.868 -0.047 0.000 1.053 104 T HN 0.543 nan 8.240 nan 0.000 0.533 105 S N 1.325 117.026 115.700 0.003 0.000 2.603 105 S HA 0.402 4.873 4.470 0.001 0.000 0.268 105 S C 0.790 175.356 174.600 -0.056 0.000 1.317 105 S CA -0.962 57.252 58.200 0.023 0.000 1.012 105 S CB 1.498 64.779 63.200 0.135 0.000 0.926 105 S HN 0.294 nan 8.310 nan 0.000 0.539 106 K N 0.510 120.894 120.400 -0.027 0.000 2.366 106 K HA -0.051 4.270 4.320 0.001 0.000 0.198 106 K C 1.248 177.789 176.600 -0.099 0.000 1.044 106 K CA 0.911 57.158 56.287 -0.067 0.000 0.973 106 K CB -0.240 32.244 32.500 -0.026 0.000 0.767 106 K HN 0.772 nan 8.250 nan 0.000 0.475 107 D N 1.724 122.074 120.400 -0.084 0.000 2.149 107 D HA -0.236 4.405 4.640 0.001 0.000 0.198 107 D C 1.730 177.895 176.300 -0.224 0.000 0.990 107 D CA 1.022 54.968 54.000 -0.090 0.000 0.839 107 D CB -0.440 40.272 40.800 -0.146 0.000 0.948 107 D HN 0.230 nan 8.370 nan 0.000 0.460 108 I N -0.181 120.056 120.570 -0.555 0.000 2.493 108 I HA -0.155 4.016 4.170 0.001 0.000 0.254 108 I C 2.142 177.882 176.117 -0.629 0.000 1.160 108 I CA 0.523 61.152 61.300 -1.118 0.000 1.445 108 I CB 0.069 37.162 38.000 -1.510 0.000 1.086 108 I HN -0.031 nan 8.210 nan 0.000 0.433 109 L N 0.024 121.016 121.223 -0.385 0.000 2.093 109 L HA -0.198 4.143 4.340 0.001 0.000 0.208 109 L C 2.028 178.784 176.870 -0.189 0.000 1.085 109 L CA 1.076 55.753 54.840 -0.271 0.000 0.755 109 L CB -0.826 41.126 42.059 -0.178 0.000 0.904 109 L HN 0.240 nan 8.230 nan 0.000 0.435 110 D N 0.399 120.725 120.400 -0.123 0.000 2.144 110 D HA -0.121 4.520 4.640 0.001 0.000 0.200 110 D C 2.231 178.561 176.300 0.050 0.000 0.978 110 D CA 1.425 55.427 54.000 0.004 0.000 0.833 110 D CB 0.127 40.954 40.800 0.044 0.000 0.961 110 D HN 0.297 nan 8.370 nan 0.000 0.470 111 A N 0.952 123.733 122.820 -0.066 0.000 1.877 111 A HA -0.127 4.194 4.320 0.001 0.000 0.216 111 A C 2.370 179.897 177.584 -0.096 0.000 1.186 111 A CA 0.807 52.822 52.037 -0.037 0.000 0.620 111 A CB -0.693 18.268 19.000 -0.066 0.000 0.822 111 A HN 0.160 nan 8.150 nan 0.000 0.443 112 I N -0.141 120.275 120.570 -0.256 0.000 2.226 112 I HA -0.298 3.873 4.170 0.001 0.000 0.245 112 I C 2.958 178.983 176.117 -0.153 0.000 1.100 112 I CA 1.060 62.175 61.300 -0.309 0.000 1.374 112 I CB -0.333 37.353 38.000 -0.524 0.000 1.057 112 I HN 0.361 nan 8.210 nan 0.000 0.413 113 A N -0.274 122.466 122.820 -0.133 0.000 1.978 113 A HA -0.229 4.092 4.320 0.001 0.000 0.220 113 A C 1.949 179.403 177.584 -0.216 0.000 1.170 113 A CA 1.583 53.523 52.037 -0.160 0.000 0.636 113 A CB -0.778 18.110 19.000 -0.187 0.000 0.810 113 A HN 0.495 nan 8.150 nan 0.000 0.448 114 H N -0.589 118.453 119.070 -0.046 0.000 2.517 114 H HA 0.082 4.639 4.556 0.001 0.000 0.282 114 H C -0.140 175.180 175.328 -0.013 0.000 1.023 114 H CA 0.228 56.263 56.048 -0.022 0.000 1.169 114 H CB 0.089 29.841 29.762 -0.017 0.000 1.454 114 H HN 0.494 nan 8.280 nan 0.000 0.556 115 N N 2.137 120.869 118.700 0.055 0.000 2.740 115 N HA -0.190 4.551 4.740 0.001 0.000 0.248 115 N C -0.309 175.235 175.510 0.056 0.000 1.062 115 N CA 1.221 54.300 53.050 0.049 0.000 0.704 115 N CB -1.207 37.313 38.487 0.056 0.000 0.968 115 N HN 0.756 nan 8.380 nan 0.000 0.547 116 E N -2.916 117.314 120.200 0.049 0.000 2.372 116 E HA 0.551 4.902 4.350 0.001 0.000 0.279 116 E C 0.626 177.263 176.600 0.061 0.000 0.946 116 E CA -0.533 55.898 56.400 0.051 0.000 0.769 116 E CB 1.339 31.070 29.700 0.052 0.000 1.230 116 E HN 0.023 nan 8.360 nan 0.000 0.442 117 G N 0.828 109.668 108.800 0.067 0.000 2.187 117 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 117 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 117 G C 0.499 175.502 174.900 0.172 0.000 1.000 117 G CA 0.625 45.789 45.100 0.106 0.000 0.718 117 G HN 0.437 nan 8.290 nan 0.000 0.519 118 V N -0.731 119.229 119.914 0.076 0.000 3.013 118 V HA 0.599 4.720 4.120 0.001 0.000 0.238 118 V C 2.104 178.231 176.094 0.055 0.000 1.161 118 V CA 1.552 63.861 62.300 0.015 0.000 1.170 118 V CB -0.198 31.503 31.823 -0.203 0.000 0.917 118 V HN 2.077 nan 8.190 nan 0.000 0.478 119 G N 1.066 109.906 108.800 0.067 0.000 2.645 119 G HA2 -0.265 3.696 3.960 0.001 0.000 0.239 119 G HA3 -0.265 3.696 3.960 0.001 0.000 0.239 119 G C -0.236 174.720 174.900 0.095 0.000 1.331 119 G CA -0.162 44.971 45.100 0.056 0.000 0.890 119 G HN 0.464 nan 8.290 nan 0.000 0.572 120 R N 0.034 120.508 120.500 -0.043 0.000 2.585 120 R HA 0.463 4.803 4.340 0.001 0.000 0.275 120 R C 0.228 176.501 176.300 -0.044 0.000 1.018 120 R CA 1.197 57.240 56.100 -0.094 0.000 1.072 120 R CB 0.048 30.133 30.300 -0.360 0.000 0.953 120 R HN 0.874 nan 8.270 nan 0.000 0.419 121 Y N -1.436 118.950 120.300 0.143 0.000 2.670 121 Y HA 0.436 4.987 4.550 0.001 0.000 0.334 121 Y C -1.616 174.558 175.900 0.456 0.000 1.185 121 Y CA -1.397 56.884 58.100 0.301 0.000 1.053 121 Y CB 1.477 39.982 38.460 0.075 0.000 1.298 121 Y HN 0.253 nan 8.280 nan 0.000 0.459 122 Q N 2.454 122.557 119.800 0.505 0.000 2.372 122 Q HA 0.541 4.882 4.340 0.001 0.000 0.273 122 Q C -1.639 174.596 176.000 0.393 0.000 1.078 122 Q CA -0.699 55.312 55.803 0.347 0.000 0.806 122 Q CB 3.463 32.358 28.738 0.261 0.000 1.332 122 Q HN 0.948 nan 8.270 nan 0.000 0.435 123 I N 0.833 121.593 120.570 0.316 0.000 2.447 123 I HA 0.733 4.904 4.170 0.001 0.000 0.287 123 I C -1.342 174.897 176.117 0.204 0.000 1.023 123 I CA -0.560 60.897 61.300 0.262 0.000 1.083 123 I CB 1.229 39.365 38.000 0.228 0.000 1.245 123 I HN 0.679 nan 8.210 nan 0.000 0.434 124 A N 7.919 130.879 122.820 0.234 0.000 2.374 124 A HA 0.802 5.123 4.320 0.001 0.000 0.317 124 A C -1.455 176.295 177.584 0.277 0.000 1.094 124 A CA -0.638 51.539 52.037 0.233 0.000 0.765 124 A CB 1.411 20.564 19.000 0.255 0.000 1.268 124 A HN 0.713 nan 8.150 nan 0.000 0.438 125 L N 2.079 123.431 121.223 0.215 0.000 2.296 125 L HA 0.672 5.013 4.340 0.001 0.000 0.286 125 L C 0.754 177.783 176.870 0.264 0.000 1.023 125 L CA 0.114 55.075 54.840 0.202 0.000 0.812 125 L CB 1.359 43.483 42.059 0.110 0.000 1.223 125 L HN 1.339 nan 8.230 nan 0.000 0.421 126 G N 2.244 111.275 108.800 0.384 0.000 2.730 126 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 126 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 126 G C -1.479 173.693 174.900 0.453 0.000 1.343 126 G CA -0.141 45.179 45.100 0.368 0.000 0.826 126 G HN 0.904 nan 8.290 nan 0.000 0.582 127 Y N -2.824 117.550 120.300 0.122 0.000 2.744 127 Y HA 0.897 5.448 4.550 0.002 0.000 0.330 127 Y C -0.059 175.846 175.900 0.008 0.000 1.263 127 Y CA -1.093 57.008 58.100 0.001 0.000 1.065 127 Y CB 0.709 39.040 38.460 -0.215 0.000 1.306 127 Y HN 1.962 nan 8.280 nan 0.000 0.459 128 A N 1.122 123.980 122.820 0.064 0.000 2.337 128 A HA 0.791 5.112 4.320 0.001 0.000 0.329 128 A C -0.758 176.714 177.584 -0.186 0.000 1.146 128 A CA -0.308 51.646 52.037 -0.138 0.000 0.800 128 A CB 1.288 20.279 19.000 -0.015 0.000 1.220 128 A HN 0.954 nan 8.150 nan 0.000 0.472 129 S N 1.265 116.679 115.700 -0.476 0.000 2.549 129 S HA 0.762 5.233 4.470 0.001 0.000 0.280 129 S C -1.749 172.602 174.600 -0.416 0.000 1.109 129 S CA -0.426 57.658 58.200 -0.195 0.000 0.905 129 S CB 0.826 64.036 63.200 0.017 0.000 1.081 129 S HN 0.632 nan 8.310 nan 0.000 0.477 130 W N 2.309 123.612 121.300 0.004 0.000 2.785 130 W HA 0.490 5.150 4.660 0.001 0.000 0.333 130 W C 0.580 177.116 176.519 0.028 0.000 1.062 130 W CA -1.062 56.279 57.345 -0.005 0.000 1.233 130 W CB 1.699 31.129 29.460 -0.050 0.000 1.413 130 W HN 0.937 nan 8.180 nan 0.000 0.489 131 G N 1.513 110.447 108.800 0.224 0.000 2.588 131 G HA2 0.165 4.125 3.960 0.001 0.000 0.278 131 G HA3 0.165 4.125 3.960 0.001 0.000 0.278 131 G C -0.443 174.560 174.900 0.171 0.000 1.307 131 G CA -0.685 44.509 45.100 0.157 0.000 1.016 131 G HN 0.374 nan 8.290 nan 0.000 0.503 132 K N 0.117 120.594 120.400 0.127 0.000 2.491 132 K HA -0.069 4.252 4.320 0.001 0.000 0.279 132 K C 0.766 177.441 176.600 0.124 0.000 1.026 132 K CA 0.963 57.323 56.287 0.121 0.000 1.070 132 K CB -0.418 32.134 32.500 0.086 0.000 0.887 132 K HN 0.729 nan 8.250 nan 0.000 0.481 133 N N 1.619 120.403 118.700 0.140 0.000 2.900 133 N HA -0.335 4.406 4.740 0.001 0.000 0.240 133 N C 0.892 176.471 175.510 0.116 0.000 0.953 133 N CA 1.192 54.313 53.050 0.119 0.000 0.950 133 N CB -0.607 37.932 38.487 0.086 0.000 1.102 133 N HN 0.757 nan 8.380 nan 0.000 0.593 134 Q N 0.777 120.670 119.800 0.154 0.000 2.050 134 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 134 Q C 2.138 178.239 176.000 0.168 0.000 0.980 134 Q CA 1.652 57.575 55.803 0.200 0.000 0.840 134 Q CB 0.005 28.922 28.738 0.299 0.000 0.898 134 Q HN 0.500 nan 8.270 nan 0.000 0.424 135 L N 1.203 122.422 121.223 -0.006 0.000 2.046 135 L HA -0.157 4.184 4.340 0.001 0.000 0.208 135 L C 1.738 178.489 176.870 -0.198 0.000 1.077 135 L CA 1.948 56.532 54.840 -0.426 0.000 0.747 135 L CB -0.360 41.125 42.059 -0.957 0.000 0.896 135 L HN 0.160 nan 8.230 nan 0.000 0.432 136 E N -0.095 120.058 120.200 -0.078 0.000 2.085 136 E HA -0.208 4.143 4.350 0.001 0.000 0.194 136 E C 1.906 178.514 176.600 0.013 0.000 0.994 136 E CA 1.540 57.929 56.400 -0.019 0.000 0.801 136 E CB -0.285 29.436 29.700 0.035 0.000 0.743 136 E HN 0.547 nan 8.360 nan 0.000 0.453 137 D N 0.445 120.872 120.400 0.044 0.000 2.117 137 D HA -0.130 4.511 4.640 0.001 0.000 0.198 137 D C 1.720 178.066 176.300 0.076 0.000 0.982 137 D CA 0.898 54.933 54.000 0.059 0.000 0.828 137 D CB -0.152 40.692 40.800 0.073 0.000 0.967 137 D HN 0.284 nan 8.370 nan 0.000 0.464 138 E N 0.325 120.595 120.200 0.117 0.000 2.077 138 E HA -0.109 4.242 4.350 0.001 0.000 0.193 138 E C 2.332 179.034 176.600 0.170 0.000 0.989 138 E CA 0.505 57.010 56.400 0.174 0.000 0.800 138 E CB -0.003 29.911 29.700 0.358 0.000 0.746 138 E HN 0.298 nan 8.360 nan 0.000 0.452 139 I N 0.876 121.534 120.570 0.147 0.000 2.315 139 I HA -0.230 3.941 4.170 0.001 0.000 0.248 139 I C 2.507 178.664 176.117 0.067 0.000 1.117 139 I CA 0.710 62.081 61.300 0.119 0.000 1.404 139 I CB -0.287 37.725 38.000 0.021 0.000 1.071 139 I HN 0.084 nan 8.210 nan 0.000 0.419 140 A N 1.916 124.764 122.820 0.046 0.000 1.908 140 A HA -0.212 4.109 4.320 0.001 0.000 0.218 140 A C 2.179 179.785 177.584 0.035 0.000 1.181 140 A CA 1.790 53.846 52.037 0.032 0.000 0.627 140 A CB -0.628 18.388 19.000 0.026 0.000 0.818 140 A HN 0.583 nan 8.150 nan 0.000 0.445 141 R N -1.087 119.437 120.500 0.040 0.000 2.391 141 R HA 0.378 4.719 4.340 0.001 0.000 0.249 141 R C 0.927 177.241 176.300 0.025 0.000 0.957 141 R CA 0.545 56.662 56.100 0.029 0.000 1.093 141 R CB -0.760 29.554 30.300 0.025 0.000 1.156 141 R HN 0.726 nan 8.270 nan 0.000 0.526 142 G N 1.408 110.231 108.800 0.039 0.000 2.176 142 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 142 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 142 G C -0.121 174.781 174.900 0.004 0.000 1.024 142 G CA 0.470 45.597 45.100 0.044 0.000 0.755 142 G HN 0.451 nan 8.290 nan 0.000 0.507 143 D N -1.069 119.304 120.400 -0.046 0.000 2.269 143 D HA 0.142 4.783 4.640 0.001 0.000 0.208 143 D C 0.893 176.908 176.300 -0.475 0.000 0.963 143 D CA 1.015 54.848 54.000 -0.279 0.000 0.864 143 D CB 0.114 40.707 40.800 -0.345 0.000 0.936 143 D HN 0.700 nan 8.370 nan 0.000 0.505 144 W N -0.187 121.135 121.300 0.037 0.000 2.950 144 W HA 0.538 5.199 4.660 0.002 0.000 0.340 144 W C -0.564 175.972 176.519 0.029 0.000 1.139 144 W CA -0.869 56.497 57.345 0.035 0.000 1.188 144 W CB 1.044 30.485 29.460 -0.032 0.000 1.426 144 W HN -0.379 nan 8.180 nan 0.000 0.531 145 L N 2.643 124.059 121.223 0.322 0.000 2.358 145 L HA 0.732 5.073 4.340 0.001 0.000 0.268 145 L C -0.292 176.619 176.870 0.067 0.000 1.032 145 L CA -1.159 53.771 54.840 0.149 0.000 0.805 145 L CB 1.183 43.331 42.059 0.148 0.000 1.253 145 L HN 0.293 nan 8.230 nan 0.000 0.452 146 I N 0.733 121.267 120.570 -0.061 0.000 2.722 146 I HA 0.514 4.685 4.170 0.001 0.000 0.295 146 I C -0.755 175.263 176.117 -0.164 0.000 1.161 146 I CA -0.599 60.638 61.300 -0.104 0.000 1.032 146 I CB 2.273 40.208 38.000 -0.108 0.000 1.244 146 I HN 0.722 nan 8.210 nan 0.000 0.421 147 C N 0.892 120.102 119.300 -0.151 0.000 3.241 147 C HA 0.603 5.064 4.460 0.001 0.000 0.312 147 C C -0.966 173.942 174.990 -0.136 0.000 1.350 147 C CA -0.860 58.059 59.018 -0.165 0.000 1.415 147 C CB 1.757 29.385 27.740 -0.187 0.000 1.770 147 C HN 0.690 nan 8.230 nan 0.000 0.466 148 D N 1.391 121.712 120.400 -0.131 0.000 2.372 148 D HA 0.524 5.165 4.640 0.001 0.000 0.243 148 D C 0.534 176.745 176.300 -0.148 0.000 1.121 148 D CA 0.619 54.540 54.000 -0.132 0.000 0.898 148 D CB 1.549 42.289 40.800 -0.101 0.000 1.202 148 D HN 1.026 nan 8.370 nan 0.000 0.428 149 A N 1.730 124.417 122.820 -0.222 0.000 2.287 149 A HA 0.548 4.869 4.320 0.001 0.000 0.273 149 A C -0.036 177.446 177.584 -0.169 0.000 1.091 149 A CA -0.296 51.619 52.037 -0.204 0.000 0.817 149 A CB 0.430 19.288 19.000 -0.236 0.000 1.069 149 A HN 0.699 nan 8.150 nan 0.000 0.492 153 L N 1.337 122.520 121.223 -0.067 0.000 2.056 153 L HA 0.051 4.391 4.340 0.001 0.000 0.207 153 L C 2.432 179.206 176.870 -0.160 0.000 1.078 153 L CA 1.189 55.975 54.840 -0.091 0.000 0.749 153 L CB -0.218 41.786 42.059 -0.091 0.000 0.901 153 L HN 0.037 nan 8.230 nan 0.000 0.433 154 I N -2.023 118.368 120.570 -0.299 0.000 2.480 154 I HA -0.150 4.021 4.170 0.001 0.000 0.251 154 I C 1.706 177.416 176.117 -0.678 0.000 1.124 154 I CA 1.173 62.107 61.300 -0.611 0.000 1.444 154 I CB 0.053 37.414 38.000 -1.065 0.000 1.098 154 I HN 0.083 nan 8.210 nan 0.000 0.428 155 F N -0.228 119.694 119.950 -0.047 0.000 2.537 155 F HA 0.163 4.691 4.527 0.002 0.000 0.275 155 F C 2.153 177.896 175.800 -0.094 0.000 0.947 155 F CA -0.039 57.935 58.000 -0.044 0.000 1.238 155 F CB -0.768 38.227 39.000 -0.009 0.000 1.071 155 F HN -0.146 nan 8.300 nan 0.000 0.749 156 N N 1.199 119.970 118.700 0.119 0.000 2.171 156 N HA -0.016 4.725 4.740 0.001 0.000 0.184 156 N C 0.687 176.158 175.510 -0.065 0.000 1.021 156 N CA 0.723 53.785 53.050 0.020 0.000 0.854 156 N CB -0.441 38.066 38.487 0.033 0.000 0.994 156 N HN 0.156 nan 8.380 nan 0.000 0.426 157 L N 1.963 123.140 121.223 -0.076 0.000 2.439 157 L HA 0.180 4.521 4.340 0.001 0.000 0.269 157 L C -2.014 174.738 176.870 -0.197 0.000 1.179 157 L CA -1.555 53.226 54.840 -0.098 0.000 0.828 157 L CB 0.107 42.132 42.059 -0.055 0.000 1.106 157 L HN -0.123 nan 8.230 nan 0.000 0.467 158 P HA -0.019 nan 4.420 nan 0.000 0.268 158 P C -0.152 177.040 177.300 -0.180 0.000 1.205 158 P CA 0.004 62.966 63.100 -0.231 0.000 0.771 158 P CB 0.316 31.958 31.700 -0.097 0.000 0.858 159 Y N 1.553 121.847 120.300 -0.010 0.000 2.151 159 Y HA -0.256 4.295 4.550 0.002 0.000 0.284 159 Y C 1.982 177.898 175.900 0.027 0.000 1.166 159 Y CA 2.042 60.144 58.100 0.003 0.000 1.163 159 Y CB -1.336 37.119 38.460 -0.009 0.000 0.974 159 Y HN 0.425 nan 8.280 nan 0.000 0.511 160 D N -1.485 119.015 120.400 0.166 0.000 2.378 160 D HA -0.106 4.534 4.640 0.001 0.000 0.227 160 D C 0.642 177.008 176.300 0.109 0.000 1.012 160 D CA 0.936 55.006 54.000 0.117 0.000 0.905 160 D CB -0.346 40.502 40.800 0.079 0.000 0.895 160 D HN 0.281 nan 8.370 nan 0.000 0.532 161 D N -0.342 120.115 120.400 0.095 0.000 2.433 161 D HA 0.123 4.764 4.640 0.001 0.000 0.211 161 D C 1.716 178.086 176.300 0.116 0.000 1.114 161 D CA -0.075 53.983 54.000 0.097 0.000 0.837 161 D CB 0.218 41.048 40.800 0.051 0.000 0.984 161 D HN 0.174 nan 8.370 nan 0.000 0.505 162 R N -0.434 120.142 120.500 0.127 0.000 2.092 162 R HA -0.090 4.251 4.340 0.001 0.000 0.231 162 R C 1.903 178.294 176.300 0.151 0.000 1.119 162 R CA 0.941 57.109 56.100 0.114 0.000 0.970 162 R CB -0.158 30.211 30.300 0.114 0.000 0.864 162 R HN 0.214 nan 8.270 nan 0.000 0.440 163 W N 2.434 123.774 121.300 0.066 0.000 2.355 163 W HA -0.173 4.487 4.660 0.001 0.000 0.309 163 W C 1.440 178.025 176.519 0.110 0.000 1.206 163 W CA 1.500 58.892 57.345 0.077 0.000 1.284 163 W CB -0.077 29.410 29.460 0.044 0.000 1.145 163 W HN 0.014 nan 8.180 nan 0.000 0.502 164 D N 0.130 120.768 120.400 0.398 0.000 2.123 164 D HA -0.208 4.433 4.640 0.001 0.000 0.196 164 D C 2.231 178.594 176.300 0.106 0.000 0.992 164 D CA 2.032 56.211 54.000 0.299 0.000 0.833 164 D CB -0.912 40.066 40.800 0.298 0.000 0.954 164 D HN 0.274 nan 8.370 nan 0.000 0.455 165 A N 1.142 124.002 122.820 0.066 0.000 1.902 165 A HA -0.036 4.285 4.320 0.001 0.000 0.217 165 A C 2.336 179.890 177.584 -0.052 0.000 1.181 165 A CA 2.185 54.230 52.037 0.014 0.000 0.623 165 A CB -0.615 18.392 19.000 0.011 0.000 0.818 165 A HN 0.245 nan 8.150 nan 0.000 0.443 166 A N -1.576 121.183 122.820 -0.103 0.000 1.898 166 A HA -0.085 4.236 4.320 0.001 0.000 0.216 166 A C 2.144 179.601 177.584 -0.212 0.000 1.181 166 A CA 1.628 53.567 52.037 -0.164 0.000 0.620 166 A CB -0.837 18.055 19.000 -0.179 0.000 0.819 166 A HN 0.675 nan 8.150 nan 0.000 0.442 167 Y N 0.574 120.580 120.300 -0.489 0.000 2.165 167 Y HA -0.202 4.348 4.550 0.002 0.000 0.286 167 Y C 2.289 178.112 175.900 -0.129 0.000 1.155 167 Y CA 2.261 60.095 58.100 -0.444 0.000 1.164 167 Y CB -0.281 37.698 38.460 -0.802 0.000 0.978 167 Y HN 0.309 nan 8.280 nan 0.000 0.513 168 K N 0.294 120.661 120.400 -0.056 0.000 2.155 168 K HA -0.138 4.182 4.320 0.001 0.000 0.203 168 K C 2.248 178.779 176.600 -0.116 0.000 1.052 168 K CA 1.116 57.376 56.287 -0.044 0.000 0.948 168 K CB -0.164 32.352 32.500 0.028 0.000 0.728 168 K HN 0.194 nan 8.250 nan 0.000 0.448 169 K N 0.826 121.137 120.400 -0.148 0.000 2.211 169 K HA -0.127 4.194 4.320 0.001 0.000 0.204 169 K C 1.703 178.151 176.600 -0.254 0.000 1.047 169 K CA 1.262 57.452 56.287 -0.161 0.000 0.935 169 K CB -0.085 32.330 32.500 -0.142 0.000 0.728 169 K HN 0.155 nan 8.250 nan 0.000 0.452 170 I N 0.513 120.819 120.570 -0.441 0.000 2.315 170 I HA -0.204 3.967 4.170 0.001 0.000 0.251 170 I C 2.069 177.877 176.117 -0.516 0.000 1.125 170 I CA 1.381 62.273 61.300 -0.680 0.000 1.392 170 I CB -0.364 36.777 38.000 -1.432 0.000 1.065 170 I HN 0.318 nan 8.210 nan 0.000 0.424 171 G N 0.190 108.797 108.800 -0.323 0.000 3.026 171 G HA2 0.051 4.012 3.960 0.001 0.000 0.208 171 G HA3 0.051 4.012 3.960 0.001 0.000 0.208 171 G C 1.579 176.456 174.900 -0.038 0.000 1.169 171 G CA 0.616 45.691 45.100 -0.042 0.000 0.788 171 G HN 0.390 nan 8.290 nan 0.000 0.533 172 V N -0.662 119.202 119.914 -0.083 0.000 2.488 172 V HA 0.024 4.145 4.120 0.001 0.000 0.246 172 V C 1.491 177.558 176.094 -0.044 0.000 1.046 172 V CA 1.924 64.191 62.300 -0.054 0.000 1.053 172 V CB -0.175 31.610 31.823 -0.062 0.000 0.679 172 V HN 0.335 nan 8.190 nan 0.000 0.458 173 D N 0.087 120.450 120.400 -0.063 0.000 2.501 173 D HA 0.266 4.907 4.640 0.001 0.000 0.224 173 D C 0.535 176.813 176.300 -0.037 0.000 1.202 173 D CA -0.336 53.636 54.000 -0.047 0.000 0.829 173 D CB 0.052 40.820 40.800 -0.054 0.000 1.023 173 D HN 0.789 nan 8.370 nan 0.000 0.499 174 R N -2.029 118.455 120.500 -0.026 0.000 2.664 174 R HA 0.462 4.803 4.340 0.001 0.000 0.266 174 R C -1.455 174.887 176.300 0.070 0.000 1.046 174 R CA -0.830 55.276 56.100 0.010 0.000 0.885 174 R CB 0.211 30.505 30.300 -0.010 0.000 1.254 174 R HN -0.200 nan 8.270 nan 0.000 0.465 175 T N 2.682 117.288 114.554 0.087 0.000 2.761 175 T HA 0.077 4.428 4.350 0.001 0.000 0.287 175 T C -1.070 173.759 174.700 0.215 0.000 0.931 175 T CA 0.332 62.496 62.100 0.106 0.000 1.164 175 T CB -0.012 68.894 68.868 0.062 0.000 0.876 175 T HN 0.391 nan 8.240 nan 0.000 0.534 176 W N 5.651 126.907 121.300 -0.073 0.000 2.934 176 W HA 0.385 5.046 4.660 0.001 0.000 0.333 176 W C -2.127 174.322 176.519 -0.117 0.000 1.035 176 W CA -0.850 56.431 57.345 -0.107 0.000 1.256 176 W CB 0.903 30.273 29.460 -0.149 0.000 1.306 176 W HN 0.413 nan 8.180 nan 0.000 0.430 177 L N 6.419 127.405 121.223 -0.396 0.000 2.288 177 L HA 0.430 4.771 4.340 0.001 0.000 0.283 177 L C 0.801 177.380 176.870 -0.485 0.000 1.072 177 L CA -0.032 54.623 54.840 -0.310 0.000 0.862 177 L CB 0.913 42.843 42.059 -0.214 0.000 1.245 177 L HN 0.574 nan 8.230 nan 0.000 0.432 178 A N 4.123 126.736 122.820 -0.345 0.000 3.030 178 A HA 0.419 4.740 4.320 0.001 0.000 0.273 178 A C 0.334 177.947 177.584 0.047 0.000 1.841 178 A CA 0.594 52.466 52.037 -0.274 0.000 1.479 178 A CB -0.689 18.239 19.000 -0.120 0.000 1.048 178 A HN 0.787 nan 8.150 nan 0.000 0.612 179 S N 0.000 115.706 115.700 0.010 0.000 2.498 179 S HA 0.000 4.471 4.470 0.001 0.000 0.327 179 S CA 0.000 58.242 58.200 0.070 0.000 1.107 179 S CB 0.000 63.219 63.200 0.032 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517