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 1yd9_1_C DATA FIRST_RESID 5 DATA SEQUENCE SGFTVLSTKS LFLGQKLQVV QADIASIDSD AVVHPTNTDF YIGGEVGSTL DATA SEQUENCE EKKGGKEFVE AVLELRKKNG PLEVAGAAVS AGHGLPAKFV IHCNSPVWGS DATA SEQUENCE DKCEELLEKT VKNCLALADD RKLKSIAFPS IGSGRNGFPK QTAAQLILKA DATA SEQUENCE ISSYFVSTMS SSIKTVYFVL FDSESIGIYV QEMAKLD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.612 174.600 0.020 0.000 1.055 5 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 5 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 6 G N 1.224 110.051 108.800 0.046 0.000 2.768 6 G HA2 0.576 4.536 3.960 0.000 0.000 0.201 6 G HA3 0.576 4.536 3.960 0.000 0.000 0.201 6 G C 0.096 175.221 174.900 0.375 0.000 1.089 6 G CA 0.486 45.711 45.100 0.208 0.000 0.787 6 G HN 1.131 nan 8.290 nan 0.000 0.547 7 F N -1.336 118.573 119.950 -0.069 0.000 2.769 7 F HA 0.628 5.155 4.527 0.000 0.000 0.313 7 F C -1.253 174.522 175.800 -0.040 0.000 1.146 7 F CA -1.642 56.318 58.000 -0.067 0.000 0.934 7 F CB 0.556 39.485 39.000 -0.119 0.000 1.283 7 F HN -0.110 nan 8.300 nan 0.000 0.443 8 T N 1.803 116.367 114.554 0.016 0.000 2.856 8 T HA 0.612 4.962 4.350 0.000 0.000 0.283 8 T C -0.730 174.000 174.700 0.050 0.000 1.008 8 T CA -0.764 61.307 62.100 -0.049 0.000 0.997 8 T CB 2.029 70.890 68.868 -0.012 0.000 0.992 8 T HN 0.641 nan 8.240 nan 0.000 0.454 9 V N 4.569 124.498 119.914 0.025 0.000 2.470 9 V HA 0.133 4.253 4.120 0.000 0.000 0.276 9 V C 1.084 177.229 176.094 0.085 0.000 1.040 9 V CA 0.193 62.554 62.300 0.102 0.000 1.008 9 V CB 0.301 32.175 31.823 0.086 0.000 0.990 9 V HN 0.805 nan 8.190 nan 0.000 0.477 10 L N 3.269 124.558 121.223 0.110 0.000 2.357 10 L HA 0.284 4.625 4.340 0.000 0.000 0.211 10 L C 0.949 177.867 176.870 0.080 0.000 1.075 10 L CA 0.662 55.551 54.840 0.083 0.000 0.830 10 L CB 0.365 42.475 42.059 0.085 0.000 0.996 10 L HN 0.667 nan 8.230 nan 0.000 0.467 11 S N -1.243 114.521 115.700 0.107 0.000 2.537 11 S HA 0.616 5.086 4.470 0.000 0.000 0.271 11 S C -0.923 173.749 174.600 0.120 0.000 1.148 11 S CA -0.378 57.880 58.200 0.096 0.000 0.868 11 S CB 2.078 65.333 63.200 0.091 0.000 1.115 11 S HN 0.023 nan 8.310 nan 0.000 0.461 12 T N 2.917 117.526 114.554 0.092 0.000 2.900 12 T HA 0.692 5.042 4.350 0.000 0.000 0.303 12 T C -1.570 173.172 174.700 0.071 0.000 1.142 12 T CA -0.759 61.397 62.100 0.094 0.000 1.007 12 T CB 1.747 70.657 68.868 0.070 0.000 1.156 12 T HN 0.530 nan 8.240 nan 0.000 0.490 13 K N 1.231 121.677 120.400 0.077 0.000 2.581 13 K HA 0.554 4.874 4.320 0.000 0.000 0.249 13 K C -1.228 175.396 176.600 0.041 0.000 0.966 13 K CA -0.327 55.993 56.287 0.054 0.000 0.811 13 K CB 1.498 34.043 32.500 0.076 0.000 1.223 13 K HN 0.506 nan 8.250 nan 0.000 0.438 14 S N 4.454 120.156 115.700 0.004 0.000 2.475 14 S HA 0.465 4.935 4.470 0.000 0.000 0.281 14 S C -0.031 174.558 174.600 -0.019 0.000 1.198 14 S CA -0.755 57.437 58.200 -0.013 0.000 1.063 14 S CB 0.260 63.442 63.200 -0.029 0.000 0.972 14 S HN 0.497 nan 8.310 nan 0.000 0.486 15 L N 2.661 123.895 121.223 0.020 0.000 2.468 15 L HA 0.361 4.701 4.340 0.000 0.000 0.254 15 L C 1.111 178.046 176.870 0.108 0.000 1.171 15 L CA -0.662 54.245 54.840 0.111 0.000 0.809 15 L CB 0.110 42.302 42.059 0.222 0.000 1.155 15 L HN 0.604 nan 8.230 nan 0.000 0.473 16 F N 0.518 120.484 119.950 0.027 0.000 2.063 16 F HA -0.264 4.263 4.527 0.000 0.000 0.298 16 F C 1.767 177.569 175.800 0.002 0.000 1.105 16 F CA 1.432 59.443 58.000 0.020 0.000 1.215 16 F CB -0.647 38.373 39.000 0.034 0.000 0.972 16 F HN 0.267 nan 8.300 nan 0.000 0.483 17 L N -0.690 120.665 121.223 0.221 0.000 2.783 17 L HA 0.344 4.684 4.340 0.000 0.000 0.236 17 L C 1.616 178.488 176.870 0.003 0.000 1.225 17 L CA 0.513 55.406 54.840 0.089 0.000 1.026 17 L CB -0.498 41.608 42.059 0.078 0.000 1.314 17 L HN 0.470 nan 8.230 nan 0.000 0.489 18 G N -1.009 107.786 108.800 -0.008 0.000 2.241 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 18 G C 0.312 175.147 174.900 -0.109 0.000 0.998 18 G CA -0.331 44.738 45.100 -0.052 0.000 0.621 18 G HN 0.408 nan 8.290 nan 0.000 0.519 19 Q N 1.007 120.685 119.800 -0.203 0.000 2.361 19 Q HA 0.572 4.913 4.340 0.000 0.000 0.276 19 Q C 0.340 176.239 176.000 -0.168 0.000 1.022 19 Q CA 0.725 56.337 55.803 -0.320 0.000 0.898 19 Q CB 0.551 28.819 28.738 -0.782 0.000 1.246 19 Q HN 0.473 nan 8.270 nan 0.000 0.410 20 K N 2.029 122.342 120.400 -0.144 0.000 2.244 20 K HA 0.468 4.788 4.320 0.000 0.000 0.260 20 K C -0.903 175.668 176.600 -0.048 0.000 0.951 20 K CA -0.425 55.822 56.287 -0.067 0.000 0.826 20 K CB 1.156 33.620 32.500 -0.059 0.000 1.108 20 K HN 0.431 nan 8.250 nan 0.000 0.433 21 L N 3.547 124.805 121.223 0.058 0.000 2.282 21 L HA 0.394 4.734 4.340 0.000 0.000 0.288 21 L C -0.322 176.672 176.870 0.207 0.000 1.033 21 L CA -0.659 54.278 54.840 0.163 0.000 0.807 21 L CB 1.224 43.503 42.059 0.366 0.000 1.209 21 L HN 0.501 nan 8.230 nan 0.000 0.423 22 Q N 2.686 122.613 119.800 0.212 0.000 2.305 22 Q HA 0.488 4.828 4.340 0.000 0.000 0.271 22 Q C -1.198 175.047 176.000 0.409 0.000 1.046 22 Q CA -0.785 55.188 55.803 0.283 0.000 0.798 22 Q CB 3.498 32.383 28.738 0.247 0.000 1.286 22 Q HN 0.355 nan 8.270 nan 0.000 0.435 23 V N 2.443 122.573 119.914 0.359 0.000 2.546 23 V HA 0.437 4.557 4.120 0.000 0.000 0.284 23 V C -0.101 176.146 176.094 0.255 0.000 1.050 23 V CA -0.376 62.118 62.300 0.323 0.000 0.981 23 V CB 1.410 33.366 31.823 0.221 0.000 0.990 23 V HN 0.521 nan 8.190 nan 0.000 0.474 24 V N 4.338 124.383 119.914 0.219 0.000 2.925 24 V HA 0.399 4.519 4.120 0.000 0.000 0.311 24 V C -0.301 175.855 176.094 0.104 0.000 1.104 24 V CA -0.749 61.663 62.300 0.187 0.000 0.954 24 V CB 2.194 34.140 31.823 0.204 0.000 1.022 24 V HN 1.004 nan 8.190 nan 0.000 0.427 25 Q N 1.908 121.764 119.800 0.094 0.000 2.404 25 Q HA 0.773 5.113 4.340 0.000 0.000 0.368 25 Q C -0.233 175.796 176.000 0.049 0.000 0.939 25 Q CA -0.118 55.718 55.803 0.056 0.000 1.099 25 Q CB 1.214 29.980 28.738 0.046 0.000 1.284 25 Q HN 0.792 nan 8.270 nan 0.000 0.421 26 A N 0.203 123.041 122.820 0.029 0.000 2.468 26 A HA 0.537 4.857 4.320 0.000 0.000 0.277 26 A C -0.914 176.654 177.584 -0.026 0.000 1.203 26 A CA -0.728 51.313 52.037 0.007 0.000 0.932 26 A CB 0.788 19.790 19.000 0.005 0.000 1.438 26 A HN 0.354 nan 8.150 nan 0.000 0.468 27 D N 0.261 120.633 120.400 -0.047 0.000 2.325 27 D HA 0.132 4.772 4.640 0.000 0.000 0.251 27 D C 0.949 177.180 176.300 -0.115 0.000 1.196 27 D CA -0.136 53.829 54.000 -0.059 0.000 0.866 27 D CB 0.910 41.675 40.800 -0.058 0.000 1.101 27 D HN 0.421 nan 8.370 nan 0.000 0.476 28 I N 3.860 124.368 120.570 -0.104 0.000 2.423 28 I HA -0.277 3.894 4.170 0.000 0.000 0.254 28 I C 1.892 177.908 176.117 -0.169 0.000 1.151 28 I CA 1.245 62.459 61.300 -0.144 0.000 1.421 28 I CB 0.302 38.247 38.000 -0.093 0.000 1.079 28 I HN 0.484 nan 8.210 nan 0.000 0.431 29 A N -0.377 122.347 122.820 -0.159 0.000 2.066 29 A HA -0.122 4.199 4.320 0.000 0.000 0.218 29 A C 2.308 179.792 177.584 -0.167 0.000 1.157 29 A CA 1.452 53.377 52.037 -0.186 0.000 0.670 29 A CB -0.534 18.345 19.000 -0.202 0.000 0.804 29 A HN 0.576 nan 8.150 nan 0.000 0.453 30 S N -1.205 114.404 115.700 -0.151 0.000 2.511 30 S HA 0.278 4.748 4.470 0.000 0.000 0.214 30 S C 0.597 175.101 174.600 -0.160 0.000 0.997 30 S CA -0.324 57.798 58.200 -0.129 0.000 0.908 30 S CB -0.508 62.638 63.200 -0.090 0.000 0.803 30 S HN 0.457 nan 8.310 nan 0.000 0.504 31 I N 3.124 123.541 120.570 -0.255 0.000 2.648 31 I HA 0.047 4.217 4.170 0.000 0.000 0.284 31 I C -0.801 175.131 176.117 -0.308 0.000 1.153 31 I CA 0.000 61.046 61.300 -0.424 0.000 1.426 31 I CB 0.484 38.040 38.000 -0.740 0.000 1.381 31 I HN 0.103 nan 8.210 nan 0.000 0.571 32 D N 6.967 127.230 120.400 -0.228 0.000 2.508 32 D HA 0.071 4.711 4.640 0.000 0.000 0.224 32 D C -0.381 175.882 176.300 -0.062 0.000 1.171 32 D CA 0.331 54.281 54.000 -0.082 0.000 1.006 32 D CB 0.505 41.324 40.800 0.032 0.000 1.073 32 D HN 0.359 nan 8.370 nan 0.000 0.513 33 S N 0.900 116.555 115.700 -0.076 0.000 2.536 33 S HA 0.163 4.633 4.470 0.000 0.000 0.298 33 S C 0.855 175.479 174.600 0.040 0.000 1.083 33 S CA -0.761 57.460 58.200 0.034 0.000 0.995 33 S CB 1.688 64.897 63.200 0.015 0.000 1.058 33 S HN 0.036 nan 8.310 nan 0.000 0.488 34 D N 2.282 122.734 120.400 0.087 0.000 2.149 34 D HA 0.086 4.726 4.640 0.000 0.000 0.198 34 D C 0.625 177.004 176.300 0.132 0.000 0.990 34 D CA 1.601 55.667 54.000 0.111 0.000 0.839 34 D CB -0.047 40.829 40.800 0.128 0.000 0.948 34 D HN 0.629 nan 8.370 nan 0.000 0.460 35 A N -0.342 122.516 122.820 0.063 0.000 2.475 35 A HA 0.610 4.930 4.320 0.000 0.000 0.301 35 A C -0.868 176.666 177.584 -0.083 0.000 1.059 35 A CA -0.705 51.346 52.037 0.024 0.000 0.710 35 A CB 1.907 20.901 19.000 -0.011 0.000 1.288 35 A HN 0.001 nan 8.150 nan 0.000 0.408 36 V N -0.209 119.637 119.914 -0.114 0.000 2.656 36 V HA 0.816 4.936 4.120 0.000 0.000 0.307 36 V C -0.478 175.489 176.094 -0.212 0.000 1.051 36 V CA -0.812 61.383 62.300 -0.174 0.000 0.893 36 V CB 1.209 32.945 31.823 -0.146 0.000 0.999 36 V HN 0.687 nan 8.190 nan 0.000 0.426 37 V N 4.039 123.779 119.914 -0.290 0.000 2.465 37 V HA 0.391 4.512 4.120 0.000 0.000 0.279 37 V C -0.289 175.761 176.094 -0.074 0.000 1.045 37 V CA -0.155 61.986 62.300 -0.266 0.000 0.938 37 V CB 1.002 32.533 31.823 -0.487 0.000 0.986 37 V HN 1.117 nan 8.190 nan 0.000 0.467 38 H N 6.893 125.876 119.070 -0.146 0.000 2.673 38 H HA 0.496 5.053 4.556 0.000 0.000 0.293 38 H C -2.874 172.482 175.328 0.046 0.000 1.065 38 H CA -2.501 53.527 56.048 -0.035 0.000 1.236 38 H CB 1.688 31.449 29.762 -0.002 0.000 1.389 38 H HN 0.377 nan 8.280 nan 0.000 0.481 39 P HA 0.146 nan 4.420 nan 0.000 0.276 39 P C -0.324 176.729 177.300 -0.411 0.000 1.253 39 P CA 0.064 63.045 63.100 -0.197 0.000 0.766 39 P CB 1.355 33.034 31.700 -0.036 0.000 0.845 40 T N 1.983 116.341 114.554 -0.327 0.000 2.572 40 T HA 0.551 4.901 4.350 0.000 0.000 0.274 40 T C -0.868 173.774 174.700 -0.096 0.000 0.949 40 T CA -0.442 61.521 62.100 -0.230 0.000 1.126 40 T CB 0.574 69.284 68.868 -0.263 0.000 1.478 40 T HN 0.419 nan 8.240 nan 0.000 0.492 41 N N -0.984 117.677 118.700 -0.064 0.000 3.167 41 N HA 0.365 5.105 4.740 0.000 0.000 0.323 41 N C 0.760 176.167 175.510 -0.172 0.000 1.478 41 N CA -0.254 52.754 53.050 -0.071 0.000 0.753 41 N CB -0.358 38.129 38.487 0.001 0.000 1.721 41 N HN 0.425 nan 8.380 nan 0.000 0.618 42 T N -0.735 113.752 114.554 -0.112 0.000 2.849 42 T HA -0.074 4.276 4.350 0.000 0.000 0.270 42 T C -0.075 174.586 174.700 -0.065 0.000 1.066 42 T CA 1.396 63.424 62.100 -0.120 0.000 1.130 42 T CB -0.395 68.450 68.868 -0.039 0.000 0.864 42 T HN 0.494 nan 8.240 nan 0.000 0.481 43 D N 0.056 120.469 120.400 0.022 0.000 2.342 43 D HA 0.183 4.824 4.640 0.000 0.000 0.221 43 D C 0.055 176.549 176.300 0.324 0.000 1.101 43 D CA -0.158 53.945 54.000 0.171 0.000 0.837 43 D CB -0.118 40.763 40.800 0.134 0.000 0.938 43 D HN 0.327 nan 8.370 nan 0.000 0.508 44 F N 0.326 120.319 119.950 0.071 0.000 3.091 44 F HA -0.292 4.235 4.527 0.000 0.000 0.288 44 F C 0.216 176.103 175.800 0.145 0.000 0.907 44 F CA -0.245 57.792 58.000 0.061 0.000 1.028 44 F CB -2.657 36.308 39.000 -0.058 0.000 1.022 44 F HN 0.124 nan 8.300 nan 0.000 0.665 45 Y N 2.774 123.173 120.300 0.164 0.000 2.717 45 Y HA 0.222 4.772 4.550 0.000 0.000 0.330 45 Y C 1.280 177.342 175.900 0.270 0.000 1.217 45 Y CA 0.003 58.198 58.100 0.159 0.000 1.506 45 Y CB 0.383 38.901 38.460 0.096 0.000 1.268 45 Y HN 0.276 nan 8.280 nan 0.000 0.561 46 I N 2.256 122.634 120.570 -0.319 0.000 3.927 46 I HA 0.423 4.593 4.170 0.000 0.000 0.332 46 I C 1.270 177.148 176.117 -0.398 0.000 1.485 46 I CA 0.243 61.467 61.300 -0.126 0.000 1.131 46 I CB 0.204 38.221 38.000 0.028 0.000 1.092 46 I HN 0.746 nan 8.210 nan 0.000 0.410 47 G N 1.133 109.200 108.800 -1.223 0.000 2.985 47 G HA2 0.301 4.262 3.960 0.000 0.000 0.209 47 G HA3 0.301 4.262 3.960 0.000 0.000 0.209 47 G C 0.816 175.617 174.900 -0.165 0.000 1.165 47 G CA 0.240 44.935 45.100 -0.674 0.000 0.776 47 G HN 0.522 nan 8.290 nan 0.000 0.541 48 G N -0.296 108.466 108.800 -0.064 0.000 2.712 48 G HA2 0.177 4.137 3.960 0.000 0.000 0.258 48 G HA3 0.177 4.137 3.960 0.000 0.000 0.258 48 G C 0.706 175.625 174.900 0.033 0.000 1.241 48 G CA -0.090 45.074 45.100 0.106 0.000 0.923 48 G HN 0.262 nan 8.290 nan 0.000 0.548 49 E N -1.429 118.769 120.200 -0.002 0.000 2.051 49 E HA -0.149 4.201 4.350 0.000 0.000 0.192 49 E C 2.679 179.239 176.600 -0.067 0.000 0.991 49 E CA 1.180 57.524 56.400 -0.094 0.000 0.799 49 E CB -0.047 29.523 29.700 -0.216 0.000 0.748 49 E HN 0.239 nan 8.360 nan 0.000 0.449 50 V N 0.151 120.068 119.914 0.005 0.000 2.323 50 V HA -0.152 3.968 4.120 0.000 0.000 0.244 50 V C 2.343 178.442 176.094 0.007 0.000 1.041 50 V CA 1.798 64.115 62.300 0.028 0.000 1.025 50 V CB -0.864 31.030 31.823 0.119 0.000 0.656 50 V HN 0.444 nan 8.190 nan 0.000 0.451 51 G N -0.339 108.541 108.800 0.134 0.000 2.442 51 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 51 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 51 G C 1.834 176.671 174.900 -0.104 0.000 1.141 51 G CA 1.291 46.389 45.100 -0.004 0.000 0.763 51 G HN 0.511 nan 8.290 nan 0.000 0.554 52 S N 0.351 116.005 115.700 -0.075 0.000 2.368 52 S HA -0.158 4.312 4.470 0.000 0.000 0.225 52 S C 2.719 177.239 174.600 -0.134 0.000 1.030 52 S CA 2.001 60.147 58.200 -0.090 0.000 0.999 52 S CB -0.539 62.620 63.200 -0.068 0.000 0.844 52 S HN 0.741 nan 8.310 nan 0.000 0.459 53 T N 0.774 115.236 114.554 -0.153 0.000 2.904 53 T HA 0.127 4.477 4.350 0.000 0.000 0.267 53 T C 1.731 176.267 174.700 -0.273 0.000 1.059 53 T CA 0.630 62.628 62.100 -0.170 0.000 1.137 53 T CB -0.508 68.277 68.868 -0.138 0.000 0.879 53 T HN 0.251 nan 8.240 nan 0.000 0.467 54 L N 0.625 121.592 121.223 -0.427 0.000 2.093 54 L HA 0.043 4.383 4.340 0.000 0.000 0.208 54 L C 3.056 179.399 176.870 -0.878 0.000 1.085 54 L CA 1.700 56.063 54.840 -0.794 0.000 0.755 54 L CB -0.499 40.785 42.059 -1.290 0.000 0.904 54 L HN 0.396 nan 8.230 nan 0.000 0.435 55 E N 0.660 120.521 120.200 -0.565 0.000 2.106 55 E HA -0.271 4.079 4.350 0.000 0.000 0.192 55 E C 2.196 178.732 176.600 -0.106 0.000 0.984 55 E CA 1.042 57.359 56.400 -0.137 0.000 0.806 55 E CB 0.147 29.884 29.700 0.061 0.000 0.750 55 E HN 0.281 nan 8.360 nan 0.000 0.458 56 K N 0.492 120.810 120.400 -0.136 0.000 2.147 56 K HA -0.204 4.116 4.320 0.000 0.000 0.205 56 K C 2.099 178.641 176.600 -0.098 0.000 1.049 56 K CA 1.441 57.673 56.287 -0.092 0.000 0.936 56 K CB 0.070 32.516 32.500 -0.089 0.000 0.722 56 K HN -0.137 nan 8.250 nan 0.000 0.446 57 K N -0.411 119.898 120.400 -0.151 0.000 2.128 57 K HA 0.038 4.358 4.320 0.000 0.000 0.202 57 K C 1.755 178.293 176.600 -0.103 0.000 1.050 57 K CA 1.484 57.692 56.287 -0.132 0.000 0.966 57 K CB -0.240 32.158 32.500 -0.171 0.000 0.759 57 K HN 0.211 nan 8.250 nan 0.000 0.454 58 G N -0.860 107.862 108.800 -0.130 0.000 2.744 58 G HA2 0.275 4.235 3.960 0.000 0.000 0.211 58 G HA3 0.275 4.235 3.960 0.000 0.000 0.211 58 G C 0.805 175.744 174.900 0.064 0.000 1.146 58 G CA 0.348 45.440 45.100 -0.013 0.000 0.787 58 G HN 0.636 nan 8.290 nan 0.000 0.534 59 G N 1.204 110.031 108.800 0.045 0.000 2.594 59 G HA2 -0.373 3.587 3.960 0.000 0.000 0.297 59 G HA3 -0.373 3.587 3.960 0.000 0.000 0.297 59 G C 1.260 176.221 174.900 0.101 0.000 1.273 59 G CA 0.598 45.734 45.100 0.060 0.000 0.974 59 G HN 0.260 nan 8.290 nan 0.000 0.552 60 K N 0.807 121.239 120.400 0.053 0.000 2.074 60 K HA -0.103 4.217 4.320 0.000 0.000 0.209 60 K C 2.452 179.073 176.600 0.036 0.000 1.048 60 K CA 2.066 58.373 56.287 0.033 0.000 0.926 60 K CB -0.528 31.976 32.500 0.007 0.000 0.713 60 K HN 0.745 nan 8.250 nan 0.000 0.444 61 E N -0.282 119.950 120.200 0.053 0.000 2.085 61 E HA -0.191 4.159 4.350 0.000 0.000 0.194 61 E C 1.891 178.562 176.600 0.119 0.000 0.994 61 E CA 1.076 57.513 56.400 0.062 0.000 0.801 61 E CB -0.236 29.510 29.700 0.078 0.000 0.743 61 E HN 0.234 nan 8.360 nan 0.000 0.453 62 F N 1.219 121.173 119.950 0.006 0.000 2.084 62 F HA -0.179 4.348 4.527 0.000 0.000 0.296 62 F C 2.112 177.906 175.800 -0.010 0.000 1.111 62 F CA 0.984 58.985 58.000 0.001 0.000 1.224 62 F CB -0.425 38.555 39.000 -0.033 0.000 0.991 62 F HN -0.228 nan 8.300 nan 0.000 0.471 63 V N 0.639 120.499 119.914 -0.090 0.000 2.282 63 V HA -0.322 3.798 4.120 0.000 0.000 0.249 63 V C 2.404 178.367 176.094 -0.217 0.000 1.057 63 V CA 2.311 64.489 62.300 -0.204 0.000 1.032 63 V CB -0.920 30.882 31.823 -0.035 0.000 0.645 63 V HN 0.369 nan 8.190 nan 0.000 0.447 64 E N 0.735 120.861 120.200 -0.125 0.000 2.110 64 E HA -0.154 4.197 4.350 0.000 0.000 0.193 64 E C 2.105 178.624 176.600 -0.135 0.000 0.988 64 E CA 1.587 57.921 56.400 -0.110 0.000 0.804 64 E CB -0.528 29.130 29.700 -0.069 0.000 0.745 64 E HN 0.513 nan 8.360 nan 0.000 0.458 65 A N 0.016 122.761 122.820 -0.126 0.000 1.933 65 A HA -0.135 4.185 4.320 0.000 0.000 0.218 65 A C 2.465 179.917 177.584 -0.220 0.000 1.175 65 A CA 1.678 53.660 52.037 -0.093 0.000 0.628 65 A CB -0.680 18.327 19.000 0.011 0.000 0.814 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 V N -0.315 119.369 119.914 -0.383 0.000 2.358 66 V HA -0.198 3.922 4.120 0.000 0.000 0.246 66 V C 2.455 178.295 176.094 -0.424 0.000 1.047 66 V CA 1.744 63.755 62.300 -0.482 0.000 1.035 66 V CB -0.823 30.657 31.823 -0.573 0.000 0.658 66 V HN 0.590 nan 8.190 nan 0.000 0.452 67 L N 0.657 121.702 121.223 -0.298 0.000 2.012 67 L HA -0.199 4.141 4.340 0.000 0.000 0.210 67 L C 2.413 179.141 176.870 -0.238 0.000 1.073 67 L CA 2.049 56.751 54.840 -0.230 0.000 0.748 67 L CB -0.765 41.205 42.059 -0.150 0.000 0.891 67 L HN 0.387 nan 8.230 nan 0.000 0.431 68 E N -0.551 119.528 120.200 -0.200 0.000 2.110 68 E HA -0.235 4.115 4.350 0.000 0.000 0.193 68 E C 2.314 178.786 176.600 -0.214 0.000 0.988 68 E CA 1.282 57.584 56.400 -0.162 0.000 0.804 68 E CB -0.300 29.338 29.700 -0.103 0.000 0.745 68 E HN 0.553 nan 8.360 nan 0.000 0.458 69 L N 1.047 122.089 121.223 -0.302 0.000 2.017 69 L HA -0.191 4.149 4.340 0.000 0.000 0.208 69 L C 2.765 179.284 176.870 -0.584 0.000 1.073 69 L CA 1.270 55.887 54.840 -0.372 0.000 0.745 69 L CB -0.187 41.616 42.059 -0.426 0.000 0.894 69 L HN 0.078 nan 8.230 nan 0.000 0.432 70 R N 0.208 120.196 120.500 -0.854 0.000 2.091 70 R HA -0.223 4.117 4.340 0.000 0.000 0.238 70 R C 2.272 178.373 176.300 -0.332 0.000 1.136 70 R CA 1.744 57.319 56.100 -0.874 0.000 0.959 70 R CB -0.055 29.874 30.300 -0.619 0.000 0.856 70 R HN 0.346 nan 8.270 nan 0.000 0.437 71 K N 0.489 120.746 120.400 -0.237 0.000 2.057 71 K HA -0.182 4.138 4.320 0.000 0.000 0.207 71 K C 2.131 178.677 176.600 -0.089 0.000 1.049 71 K CA 1.991 58.204 56.287 -0.123 0.000 0.931 71 K CB -0.052 32.387 32.500 -0.102 0.000 0.714 71 K HN 0.347 nan 8.250 nan 0.000 0.440 72 K N 0.297 120.634 120.400 -0.104 0.000 2.186 72 K HA -0.050 4.270 4.320 0.000 0.000 0.202 72 K C 1.811 178.393 176.600 -0.030 0.000 1.052 72 K CA 1.138 57.391 56.287 -0.056 0.000 0.965 72 K CB -0.101 32.370 32.500 -0.049 0.000 0.746 72 K HN -0.007 nan 8.250 nan 0.000 0.457 73 N N 1.262 119.935 118.700 -0.045 0.000 2.300 73 N HA -0.050 4.690 4.740 0.000 0.000 0.179 73 N C 0.617 176.178 175.510 0.085 0.000 1.016 73 N CA 1.279 54.355 53.050 0.044 0.000 0.876 73 N CB 0.196 38.757 38.487 0.124 0.000 0.979 73 N HN 0.408 nan 8.380 nan 0.000 0.432 74 G N 0.551 109.391 108.800 0.067 0.000 2.725 74 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 74 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 74 G C -2.710 172.305 174.900 0.193 0.000 1.357 74 G CA -0.706 44.449 45.100 0.091 0.000 0.866 74 G HN 0.231 nan 8.290 nan 0.000 0.548 75 P HA 0.310 nan 4.420 nan 0.000 0.264 75 P C 0.107 177.477 177.300 0.117 0.000 1.183 75 P CA -0.265 62.923 63.100 0.146 0.000 0.763 75 P CB 0.535 32.279 31.700 0.074 0.000 0.807 76 L N 4.198 125.426 121.223 0.009 0.000 2.325 76 L HA 0.124 4.464 4.340 0.000 0.000 0.284 76 L C 0.465 177.287 176.870 -0.081 0.000 1.089 76 L CA 0.191 54.956 54.840 -0.126 0.000 0.836 76 L CB -0.600 41.119 42.059 -0.568 0.000 1.184 76 L HN 0.353 nan 8.230 nan 0.000 0.444 77 E N 2.704 122.889 120.200 -0.025 0.000 2.436 77 E HA 0.016 4.366 4.350 0.000 0.000 0.262 77 E C -0.465 176.119 176.600 -0.026 0.000 1.063 77 E CA -0.238 56.153 56.400 -0.014 0.000 0.944 77 E CB 1.026 30.729 29.700 0.005 0.000 0.950 77 E HN 0.524 nan 8.360 nan 0.000 0.444 78 V N 2.450 122.357 119.914 -0.012 0.000 2.599 78 V HA 0.193 4.313 4.120 0.000 0.000 0.300 78 V C 0.707 176.802 176.094 0.003 0.000 1.034 78 V CA 1.218 63.515 62.300 -0.004 0.000 1.115 78 V CB 0.009 31.839 31.823 0.011 0.000 0.934 78 V HN 0.923 nan 8.190 nan 0.000 0.485 79 A N 3.510 126.332 122.820 0.004 0.000 3.201 79 A HA -0.109 4.211 4.320 0.000 0.000 0.260 79 A C 1.029 178.614 177.584 0.003 0.000 1.222 79 A CA 1.007 53.049 52.037 0.008 0.000 1.124 79 A CB -2.268 16.742 19.000 0.018 0.000 1.155 79 A HN 2.193 nan 8.150 nan 0.000 0.924 80 G N -1.657 107.138 108.800 -0.008 0.000 2.477 80 G HA2 0.825 4.785 3.960 0.000 0.000 0.304 80 G HA3 0.825 4.785 3.960 0.000 0.000 0.304 80 G C -0.143 174.753 174.900 -0.006 0.000 1.175 80 G CA 0.156 45.254 45.100 -0.003 0.000 0.907 80 G HN 2.030 nan 8.290 nan 0.000 0.509 81 A N -0.893 121.939 122.820 0.020 0.000 2.539 81 A HA 0.950 5.270 4.320 0.000 0.000 0.296 81 A C -0.418 177.223 177.584 0.094 0.000 1.073 81 A CA -0.049 52.014 52.037 0.043 0.000 0.700 81 A CB 1.719 20.735 19.000 0.027 0.000 1.296 81 A HN 2.157 nan 8.150 nan 0.000 0.405 82 A N 0.428 123.355 122.820 0.178 0.000 2.539 82 A HA 0.762 5.082 4.320 0.000 0.000 0.296 82 A C -1.224 176.533 177.584 0.288 0.000 1.073 82 A CA -0.483 51.694 52.037 0.233 0.000 0.700 82 A CB 1.379 20.587 19.000 0.347 0.000 1.296 82 A HN 1.481 nan 8.150 nan 0.000 0.405 83 V N 1.606 121.646 119.914 0.211 0.000 2.581 83 V HA 0.756 4.876 4.120 0.000 0.000 0.303 83 V C 0.354 176.598 176.094 0.250 0.000 1.041 83 V CA -0.087 62.343 62.300 0.218 0.000 0.907 83 V CB 1.606 33.481 31.823 0.088 0.000 0.994 83 V HN 1.219 nan 8.190 nan 0.000 0.442 84 S N 2.873 118.758 115.700 0.308 0.000 2.568 84 S HA 0.887 5.358 4.470 0.000 0.000 0.293 84 S C -0.274 174.432 174.600 0.176 0.000 1.089 84 S CA -0.402 57.934 58.200 0.226 0.000 0.945 84 S CB 1.936 65.293 63.200 0.262 0.000 1.077 84 S HN 1.335 nan 8.310 nan 0.000 0.485 85 A N 0.855 123.680 122.820 0.009 0.000 2.407 85 A HA 0.586 4.906 4.320 0.000 0.000 0.248 85 A C 1.065 178.458 177.584 -0.318 0.000 1.082 85 A CA -0.206 51.650 52.037 -0.303 0.000 0.785 85 A CB -0.526 18.085 19.000 -0.648 0.000 1.020 85 A HN 1.521 nan 8.150 nan 0.000 0.489 86 G N 1.684 110.258 108.800 -0.378 0.000 3.452 86 G HA2 0.232 4.192 3.960 0.000 0.000 0.258 86 G HA3 0.232 4.192 3.960 0.000 0.000 0.258 86 G C 0.261 175.075 174.900 -0.144 0.000 1.305 86 G CA -0.315 44.676 45.100 -0.182 0.000 1.514 86 G HN 0.780 nan 8.290 nan 0.000 0.593 87 H N 0.415 119.474 119.070 -0.018 0.000 3.094 87 H HA 0.133 4.690 4.556 0.000 0.000 0.320 87 H C 1.594 176.931 175.328 0.014 0.000 1.000 87 H CA 1.220 57.259 56.048 -0.015 0.000 1.413 87 H CB 0.852 30.609 29.762 -0.009 0.000 1.405 87 H HN 0.460 nan 8.280 nan 0.000 0.586 88 G N 2.870 111.740 108.800 0.117 0.000 2.168 88 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 88 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 88 G C 0.052 174.955 174.900 0.006 0.000 0.977 88 G CA 0.383 45.515 45.100 0.055 0.000 0.659 88 G HN 0.513 nan 8.290 nan 0.000 0.533 89 L N -1.316 119.898 121.223 -0.014 0.000 2.354 89 L HA 0.465 4.805 4.340 0.000 0.000 0.264 89 L C -1.359 175.467 176.870 -0.073 0.000 1.008 89 L CA -2.383 52.418 54.840 -0.064 0.000 0.819 89 L CB 2.023 44.034 42.059 -0.081 0.000 1.339 89 L HN -0.175 nan 8.230 nan 0.000 0.420 90 P HA -0.052 nan 4.420 nan 0.000 0.217 90 P C 0.073 177.324 177.300 -0.082 0.000 1.151 90 P CA 0.591 63.646 63.100 -0.075 0.000 0.828 90 P CB 0.244 31.896 31.700 -0.081 0.000 0.788 91 A N 0.121 122.883 122.820 -0.096 0.000 2.445 91 A HA 0.036 4.356 4.320 0.000 0.000 0.242 91 A C 1.227 178.738 177.584 -0.122 0.000 1.075 91 A CA 0.154 52.140 52.037 -0.085 0.000 0.777 91 A CB 0.178 19.128 19.000 -0.083 0.000 1.013 91 A HN 0.066 nan 8.150 nan 0.000 0.493 92 K N 0.300 120.626 120.400 -0.123 0.000 2.228 92 K HA 0.114 4.434 4.320 0.000 0.000 0.202 92 K C -0.833 175.356 176.600 -0.686 0.000 1.051 92 K CA 1.020 57.094 56.287 -0.355 0.000 0.960 92 K CB 0.028 32.386 32.500 -0.236 0.000 0.743 92 K HN 0.639 nan 8.250 nan 0.000 0.458 93 F N -0.753 119.154 119.950 -0.071 0.000 2.613 93 F HA 0.329 4.856 4.527 0.000 0.000 0.310 93 F C -0.708 175.044 175.800 -0.081 0.000 1.085 93 F CA -1.287 56.671 58.000 -0.069 0.000 0.945 93 F CB 1.655 40.621 39.000 -0.055 0.000 1.298 93 F HN -0.465 nan 8.300 nan 0.000 0.455 94 V N 3.532 123.522 119.914 0.126 0.000 2.409 94 V HA 0.452 4.572 4.120 0.000 0.000 0.291 94 V C -0.331 175.685 176.094 -0.130 0.000 1.020 94 V CA -0.655 61.615 62.300 -0.049 0.000 0.848 94 V CB 1.753 33.545 31.823 -0.052 0.000 0.990 94 V HN 0.523 nan 8.190 nan 0.000 0.430 95 I N 5.103 125.567 120.570 -0.178 0.000 2.328 95 I HA 0.377 4.547 4.170 0.000 0.000 0.287 95 I C -0.098 175.926 176.117 -0.155 0.000 1.012 95 I CA -0.444 60.787 61.300 -0.115 0.000 1.195 95 I CB 0.568 38.495 38.000 -0.121 0.000 1.350 95 I HN 0.578 nan 8.210 nan 0.000 0.464 96 H N 5.496 124.652 119.070 0.142 0.000 2.620 96 H HA 0.335 4.891 4.556 0.000 0.000 0.313 96 H C -0.262 175.065 175.328 -0.003 0.000 1.075 96 H CA -0.513 55.613 56.048 0.130 0.000 1.397 96 H CB 1.599 31.536 29.762 0.291 0.000 1.446 96 H HN 0.691 nan 8.280 nan 0.000 0.493 97 C N 2.554 121.860 119.300 0.010 0.000 2.707 97 C HA 0.478 4.938 4.460 0.000 0.000 0.313 97 C C 0.296 175.235 174.990 -0.084 0.000 1.209 97 C CA -1.115 57.886 59.018 -0.029 0.000 1.635 97 C CB 1.087 28.827 27.740 0.001 0.000 2.206 97 C HN 0.796 nan 8.230 nan 0.000 0.485 98 N N 1.646 120.298 118.700 -0.081 0.000 2.707 98 N HA 0.300 5.040 4.740 0.000 0.000 0.235 98 N C -0.258 175.237 175.510 -0.026 0.000 1.028 98 N CA 0.281 53.282 53.050 -0.082 0.000 0.906 98 N CB 1.157 39.572 38.487 -0.120 0.000 1.131 98 N HN 0.951 nan 8.380 nan 0.000 0.509 99 S N 3.546 119.242 115.700 -0.008 0.000 2.579 99 S HA 0.345 4.815 4.470 0.000 0.000 0.275 99 S C -2.150 172.499 174.600 0.081 0.000 1.345 99 S CA -0.834 57.377 58.200 0.018 0.000 1.031 99 S CB 0.322 63.518 63.200 -0.008 0.000 0.892 99 S HN 0.477 nan 8.310 nan 0.000 0.529 100 P HA 0.241 nan 4.420 nan 0.000 0.277 100 P C -0.953 176.550 177.300 0.338 0.000 1.271 100 P CA -0.536 62.684 63.100 0.199 0.000 0.795 100 P CB 0.437 32.265 31.700 0.214 0.000 1.101 101 V N 1.250 121.304 119.914 0.232 0.000 2.481 101 V HA 0.132 4.252 4.120 0.000 0.000 0.286 101 V C 0.541 176.704 176.094 0.115 0.000 1.042 101 V CA -0.821 61.613 62.300 0.224 0.000 0.928 101 V CB 1.001 32.892 31.823 0.114 0.000 0.986 101 V HN 0.638 nan 8.190 nan 0.000 0.462 102 W N 4.914 126.082 121.300 -0.220 0.000 2.343 102 W HA 0.294 4.954 4.660 -0.000 0.000 0.337 102 W C 1.046 177.392 176.519 -0.288 0.000 1.320 102 W CA 1.339 58.319 57.345 -0.608 0.000 1.290 102 W CB 0.535 29.616 29.460 -0.631 0.000 1.206 102 W HN 0.961 nan 8.180 nan 0.000 0.565 103 G N 2.367 110.590 108.800 -0.962 0.000 2.232 103 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 103 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 103 G C 0.366 175.051 174.900 -0.358 0.000 0.996 103 G CA 0.287 45.000 45.100 -0.644 0.000 0.626 103 G HN 1.092 nan 8.290 nan 0.000 0.509 104 S N 0.888 116.434 115.700 -0.257 0.000 2.593 104 S HA 0.493 4.963 4.470 0.000 0.000 0.269 104 S C 0.193 174.700 174.600 -0.154 0.000 1.334 104 S CA 0.255 58.370 58.200 -0.141 0.000 1.015 104 S CB 0.281 63.445 63.200 -0.060 0.000 0.912 104 S HN 0.324 nan 8.310 nan 0.000 0.541 105 D N 1.798 122.136 120.400 -0.103 0.000 2.493 105 D HA 0.083 4.723 4.640 0.000 0.000 0.240 105 D C 0.236 176.493 176.300 -0.072 0.000 1.142 105 D CA 0.708 54.653 54.000 -0.091 0.000 0.872 105 D CB 0.378 41.142 40.800 -0.060 0.000 1.173 105 D HN 0.644 nan 8.370 nan 0.000 0.467 106 K N 0.276 120.628 120.400 -0.080 0.000 3.020 106 K HA -0.263 4.057 4.320 0.000 0.000 0.266 106 K C 1.456 178.049 176.600 -0.012 0.000 1.067 106 K CA 0.649 56.909 56.287 -0.044 0.000 0.780 106 K CB -2.292 30.198 32.500 -0.018 0.000 1.220 106 K HN 0.730 nan 8.250 nan 0.000 0.483 107 C N -1.035 118.235 119.300 -0.050 0.000 2.413 107 C HA -0.138 4.322 4.460 0.000 0.000 0.277 107 C C 2.102 177.254 174.990 0.270 0.000 1.265 107 C CA 1.138 60.200 59.018 0.073 0.000 1.752 107 C CB -0.368 27.309 27.740 -0.105 0.000 1.998 107 C HN 0.527 nan 8.230 nan 0.000 0.489 108 E N 1.103 121.406 120.200 0.171 0.000 2.072 108 E HA -0.173 4.177 4.350 0.000 0.000 0.191 108 E C 2.216 178.910 176.600 0.157 0.000 0.985 108 E CA 1.591 58.154 56.400 0.271 0.000 0.801 108 E CB -0.344 29.466 29.700 0.184 0.000 0.750 108 E HN 0.765 nan 8.360 nan 0.000 0.452 109 E N 0.857 121.109 120.200 0.087 0.000 2.150 109 E HA -0.133 4.217 4.350 0.000 0.000 0.193 109 E C 2.202 178.835 176.600 0.054 0.000 0.985 109 E CA 0.594 57.026 56.400 0.054 0.000 0.814 109 E CB -0.045 29.673 29.700 0.029 0.000 0.752 109 E HN 0.213 nan 8.360 nan 0.000 0.466 110 L N 0.490 121.757 121.223 0.072 0.000 2.141 110 L HA -0.149 4.191 4.340 0.000 0.000 0.209 110 L C 2.412 179.314 176.870 0.054 0.000 1.094 110 L CA 0.266 55.145 54.840 0.064 0.000 0.763 110 L CB -0.182 41.924 42.059 0.078 0.000 0.908 110 L HN 0.188 nan 8.230 nan 0.000 0.437 111 L N -0.111 121.152 121.223 0.065 0.000 2.056 111 L HA -0.174 4.166 4.340 0.000 0.000 0.207 111 L C 2.351 179.199 176.870 -0.037 0.000 1.078 111 L CA 1.735 56.546 54.840 -0.048 0.000 0.749 111 L CB -0.466 41.458 42.059 -0.225 0.000 0.901 111 L HN 0.202 nan 8.230 nan 0.000 0.433 112 E N -0.391 119.808 120.200 -0.003 0.000 2.077 112 E HA -0.298 4.052 4.350 0.000 0.000 0.193 112 E C 2.125 178.723 176.600 -0.004 0.000 0.989 112 E CA 1.466 57.862 56.400 -0.007 0.000 0.800 112 E CB -0.184 29.523 29.700 0.012 0.000 0.746 112 E HN 0.470 nan 8.360 nan 0.000 0.452 113 K N 0.569 120.974 120.400 0.010 0.000 2.097 113 K HA -0.143 4.178 4.320 0.000 0.000 0.206 113 K C 2.065 178.669 176.600 0.007 0.000 1.049 113 K CA 1.671 57.966 56.287 0.013 0.000 0.933 113 K CB -0.005 32.506 32.500 0.018 0.000 0.717 113 K HN 0.016 nan 8.250 nan 0.000 0.442 114 T N 0.750 115.307 114.554 0.005 0.000 2.684 114 T HA -0.135 4.215 4.350 0.000 0.000 0.267 114 T C 1.890 176.604 174.700 0.024 0.000 1.036 114 T CA 1.592 63.698 62.100 0.010 0.000 1.148 114 T CB -0.252 68.618 68.868 0.003 0.000 0.863 114 T HN 0.012 nan 8.240 nan 0.000 0.436 115 V N 1.595 121.514 119.914 0.009 0.000 2.295 115 V HA -0.201 3.919 4.120 0.000 0.000 0.246 115 V C 2.471 178.537 176.094 -0.048 0.000 1.049 115 V CA 1.644 63.951 62.300 0.011 0.000 1.024 115 V CB -0.525 31.236 31.823 -0.103 0.000 0.648 115 V HN 0.483 nan 8.190 nan 0.000 0.447 116 K N 0.062 120.417 120.400 -0.076 0.000 2.097 116 K HA -0.155 4.165 4.320 0.000 0.000 0.206 116 K C 2.039 178.572 176.600 -0.111 0.000 1.049 116 K CA 1.444 57.656 56.287 -0.124 0.000 0.933 116 K CB -0.318 32.207 32.500 0.040 0.000 0.717 116 K HN 0.409 nan 8.250 nan 0.000 0.442 117 N N 0.838 119.518 118.700 -0.033 0.000 2.223 117 N HA -0.127 4.614 4.740 0.000 0.000 0.185 117 N C 1.793 177.279 175.510 -0.041 0.000 1.016 117 N CA 0.940 53.981 53.050 -0.016 0.000 0.863 117 N CB -0.473 38.018 38.487 0.006 0.000 0.983 117 N HN 0.202 nan 8.380 nan 0.000 0.429 118 C N 0.641 119.922 119.300 -0.033 0.000 2.453 118 C HA 0.036 4.496 4.460 0.000 0.000 0.277 118 C C 2.788 177.710 174.990 -0.113 0.000 1.262 118 C CA 0.151 59.144 59.018 -0.041 0.000 1.718 118 C CB -1.154 26.614 27.740 0.046 0.000 2.031 118 C HN 0.408 nan 8.230 nan 0.000 0.480 119 L N 1.170 122.265 121.223 -0.214 0.000 2.046 119 L HA -0.148 4.192 4.340 0.000 0.000 0.208 119 L C 2.888 179.553 176.870 -0.342 0.000 1.077 119 L CA 1.596 56.172 54.840 -0.440 0.000 0.747 119 L CB -0.824 40.529 42.059 -1.177 0.000 0.896 119 L HN 0.338 nan 8.230 nan 0.000 0.432 120 A N 0.233 122.911 122.820 -0.237 0.000 1.902 120 A HA -0.166 4.154 4.320 0.000 0.000 0.217 120 A C 2.267 179.846 177.584 -0.008 0.000 1.181 120 A CA 1.437 53.489 52.037 0.023 0.000 0.623 120 A CB -0.719 18.331 19.000 0.084 0.000 0.818 120 A HN 0.359 nan 8.150 nan 0.000 0.443 121 L N -0.937 120.255 121.223 -0.052 0.000 2.083 121 L HA -0.201 4.139 4.340 0.000 0.000 0.209 121 L C 3.058 179.858 176.870 -0.117 0.000 1.083 121 L CA 1.001 55.798 54.840 -0.072 0.000 0.752 121 L CB -0.503 41.515 42.059 -0.068 0.000 0.899 121 L HN 0.470 nan 8.230 nan 0.000 0.433 122 A N -0.461 122.294 122.820 -0.109 0.000 1.897 122 A HA -0.194 4.127 4.320 0.000 0.000 0.215 122 A C 1.942 179.493 177.584 -0.055 0.000 1.181 122 A CA 1.632 53.603 52.037 -0.110 0.000 0.620 122 A CB -0.392 18.563 19.000 -0.076 0.000 0.821 122 A HN 0.296 nan 8.150 nan 0.000 0.443 123 D N 0.296 120.704 120.400 0.013 0.000 2.178 123 D HA -0.104 4.536 4.640 0.000 0.000 0.202 123 D C 1.094 177.409 176.300 0.024 0.000 0.974 123 D CA 1.077 55.120 54.000 0.071 0.000 0.841 123 D CB -0.314 40.595 40.800 0.181 0.000 0.953 123 D HN 0.361 nan 8.370 nan 0.000 0.478 124 D N 0.282 120.677 120.400 -0.008 0.000 2.178 124 D HA -0.096 4.544 4.640 0.000 0.000 0.201 124 D C 1.464 177.728 176.300 -0.061 0.000 0.980 124 D CA 0.680 54.664 54.000 -0.026 0.000 0.842 124 D CB -0.056 40.721 40.800 -0.039 0.000 0.948 124 D HN 0.226 nan 8.370 nan 0.000 0.472 125 R N 0.403 120.832 120.500 -0.117 0.000 2.388 125 R HA 0.092 4.432 4.340 0.000 0.000 0.247 125 R C 0.100 176.356 176.300 -0.074 0.000 0.931 125 R CA -0.197 55.806 56.100 -0.161 0.000 1.082 125 R CB 0.408 30.456 30.300 -0.420 0.000 1.135 125 R HN -0.171 nan 8.270 nan 0.000 0.525 126 K N 0.493 120.877 120.400 -0.027 0.000 3.069 126 K HA -0.201 4.120 4.320 0.000 0.000 0.267 126 K C -0.302 176.312 176.600 0.024 0.000 1.082 126 K CA 0.754 57.048 56.287 0.013 0.000 0.782 126 K CB -2.222 30.290 32.500 0.021 0.000 1.230 126 K HN 0.341 nan 8.250 nan 0.000 0.488 127 L N 0.321 121.550 121.223 0.010 0.000 2.464 127 L HA 0.078 4.418 4.340 0.000 0.000 0.264 127 L C 1.768 178.667 176.870 0.049 0.000 1.199 127 L CA 0.168 55.029 54.840 0.035 0.000 0.818 127 L CB 0.314 42.382 42.059 0.014 0.000 1.102 127 L HN 0.096 nan 8.230 nan 0.000 0.473 128 K N 0.095 120.528 120.400 0.055 0.000 2.367 128 K HA 0.119 4.439 4.320 0.000 0.000 0.195 128 K C -0.006 176.610 176.600 0.026 0.000 1.060 128 K CA 0.141 56.453 56.287 0.041 0.000 1.022 128 K CB 0.682 33.208 32.500 0.043 0.000 0.894 128 K HN 0.713 nan 8.250 nan 0.000 0.540 129 S N 0.230 115.956 115.700 0.043 0.000 2.541 129 S HA 0.619 5.089 4.470 0.000 0.000 0.271 129 S C -1.076 173.544 174.600 0.034 0.000 1.133 129 S CA -0.955 57.258 58.200 0.022 0.000 0.876 129 S CB 1.923 65.195 63.200 0.121 0.000 1.105 129 S HN 0.169 nan 8.310 nan 0.000 0.470 130 I N 1.054 121.622 120.570 -0.004 0.000 2.656 130 I HA 0.755 4.925 4.170 0.000 0.000 0.292 130 I C -1.246 174.844 176.117 -0.044 0.000 1.144 130 I CA -0.918 60.347 61.300 -0.058 0.000 1.038 130 I CB 1.885 39.817 38.000 -0.113 0.000 1.244 130 I HN 1.075 nan 8.210 nan 0.000 0.420 131 A N 6.857 129.605 122.820 -0.119 0.000 2.303 131 A HA 0.753 5.073 4.320 0.000 0.000 0.320 131 A C -1.580 175.853 177.584 -0.251 0.000 1.192 131 A CA -0.273 51.717 52.037 -0.078 0.000 0.821 131 A CB 0.475 19.423 19.000 -0.088 0.000 1.188 131 A HN 0.575 nan 8.150 nan 0.000 0.492 132 F N 4.141 124.010 119.950 -0.134 0.000 2.469 132 F HA 0.601 5.128 4.527 0.000 0.000 0.332 132 F C -1.847 173.946 175.800 -0.011 0.000 1.103 132 F CA -1.619 56.342 58.000 -0.064 0.000 0.979 132 F CB 2.685 41.663 39.000 -0.037 0.000 1.137 132 F HN 0.416 nan 8.300 nan 0.000 0.463 133 P HA 0.266 nan 4.420 nan 0.000 0.307 133 P C -1.115 176.270 177.300 0.142 0.000 1.307 133 P CA -0.734 62.438 63.100 0.121 0.000 0.814 133 P CB 1.404 33.159 31.700 0.091 0.000 1.311 134 S N -0.624 115.142 115.700 0.109 0.000 2.564 134 S HA 0.423 4.893 4.470 0.000 0.000 0.278 134 S C 0.172 174.871 174.600 0.166 0.000 1.333 134 S CA -0.284 58.005 58.200 0.147 0.000 1.048 134 S CB -0.613 62.713 63.200 0.211 0.000 0.900 134 S HN 0.273 nan 8.310 nan 0.000 0.505 135 I N 1.785 122.449 120.570 0.157 0.000 2.689 135 I HA 0.603 4.774 4.170 0.000 0.000 0.299 135 I C 1.154 177.261 176.117 -0.017 0.000 1.059 135 I CA -0.332 61.017 61.300 0.081 0.000 1.055 135 I CB 1.889 39.941 38.000 0.086 0.000 1.243 135 I HN 0.934 nan 8.210 nan 0.000 0.425 136 G N 3.729 112.504 108.800 -0.042 0.000 2.640 136 G HA2 -0.297 3.664 3.960 0.000 0.000 0.226 136 G HA3 -0.297 3.664 3.960 0.000 0.000 0.226 136 G C 0.294 175.300 174.900 0.177 0.000 1.222 136 G CA 0.277 45.298 45.100 -0.133 0.000 0.729 136 G HN 0.823 nan 8.290 nan 0.000 0.516 137 S N 0.747 116.531 115.700 0.140 0.000 2.601 137 S HA 0.720 5.190 4.470 0.000 0.000 0.271 137 S C 1.271 175.960 174.600 0.149 0.000 1.305 137 S CA 1.039 59.339 58.200 0.166 0.000 1.022 137 S CB 1.819 65.093 63.200 0.123 0.000 0.940 137 S HN 2.566 nan 8.310 nan 0.000 0.525 138 G N 2.654 111.528 108.800 0.124 0.000 3.138 138 G HA2 -0.280 3.680 3.960 0.000 0.000 0.247 138 G HA3 -0.280 3.680 3.960 0.000 0.000 0.247 138 G C 0.800 175.762 174.900 0.103 0.000 1.642 138 G CA 0.164 45.330 45.100 0.111 0.000 1.087 138 G HN 0.800 nan 8.290 nan 0.000 0.558 139 R N 1.287 121.851 120.500 0.106 0.000 2.066 139 R HA 0.048 4.388 4.340 0.000 0.000 0.232 139 R C 2.292 178.664 176.300 0.119 0.000 1.131 139 R CA 1.860 58.019 56.100 0.097 0.000 0.955 139 R CB -0.631 29.726 30.300 0.095 0.000 0.851 139 R HN 0.634 nan 8.270 nan 0.000 0.432 140 N N -0.770 118.030 118.700 0.166 0.000 2.494 140 N HA -0.030 4.710 4.740 0.000 0.000 0.182 140 N C 0.695 176.384 175.510 0.297 0.000 1.076 140 N CA 0.542 53.735 53.050 0.239 0.000 0.908 140 N CB 0.322 38.989 38.487 0.301 0.000 0.967 140 N HN 0.508 nan 8.380 nan 0.000 0.449 141 G N 0.922 109.855 108.800 0.221 0.000 2.162 141 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 141 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 141 G C 0.063 174.967 174.900 0.007 0.000 0.976 141 G CA -0.274 44.898 45.100 0.119 0.000 0.655 141 G HN 0.207 nan 8.290 nan 0.000 0.533 142 F N 1.433 121.355 119.950 -0.047 0.000 2.553 142 F HA 0.394 4.921 4.527 0.001 0.000 0.356 142 F C -1.169 174.385 175.800 -0.411 0.000 1.142 142 F CA -1.328 56.524 58.000 -0.248 0.000 1.322 142 F CB 0.356 39.352 39.000 -0.007 0.000 1.126 142 F HN -0.099 nan 8.300 nan 0.000 0.599 143 P HA 0.024 nan 4.420 nan 0.000 0.268 143 P C 0.413 177.634 177.300 -0.131 0.000 1.205 143 P CA -0.033 62.859 63.100 -0.346 0.000 0.771 143 P CB 0.663 32.098 31.700 -0.443 0.000 0.858 144 K N 2.212 122.563 120.400 -0.082 0.000 2.063 144 K HA -0.255 4.066 4.320 0.000 0.000 0.208 144 K C 1.858 178.396 176.600 -0.103 0.000 1.048 144 K CA 1.637 57.900 56.287 -0.040 0.000 0.928 144 K CB -0.040 32.451 32.500 -0.015 0.000 0.713 144 K HN 0.497 nan 8.250 nan 0.000 0.442 145 Q N -0.203 119.523 119.800 -0.123 0.000 2.079 145 Q HA -0.139 4.202 4.340 0.000 0.000 0.200 145 Q C 1.632 177.549 176.000 -0.138 0.000 0.974 145 Q CA 1.975 57.685 55.803 -0.156 0.000 0.840 145 Q CB 0.036 28.704 28.738 -0.118 0.000 0.898 145 Q HN 0.248 nan 8.270 nan 0.000 0.430 146 T N 0.795 115.300 114.554 -0.081 0.000 2.746 146 T HA -0.140 4.210 4.350 0.000 0.000 0.267 146 T C 1.797 176.522 174.700 0.040 0.000 1.039 146 T CA 1.282 63.387 62.100 0.007 0.000 1.142 146 T CB -0.400 68.495 68.868 0.044 0.000 0.866 146 T HN 0.478 nan 8.240 nan 0.000 0.444 147 A N 1.532 124.367 122.820 0.024 0.000 1.877 147 A HA 0.141 4.461 4.320 0.000 0.000 0.216 147 A C 2.675 180.181 177.584 -0.129 0.000 1.186 147 A CA 1.890 53.898 52.037 -0.048 0.000 0.620 147 A CB -1.197 17.777 19.000 -0.043 0.000 0.822 147 A HN 0.508 nan 8.150 nan 0.000 0.443 148 A N -0.943 121.708 122.820 -0.283 0.000 1.883 148 A HA -0.242 4.078 4.320 0.000 0.000 0.217 148 A C 2.232 179.596 177.584 -0.366 0.000 1.186 148 A CA 1.923 53.587 52.037 -0.622 0.000 0.624 148 A CB -0.600 17.674 19.000 -1.211 0.000 0.822 148 A HN 0.578 nan 8.150 nan 0.000 0.444 149 Q N 0.015 119.670 119.800 -0.241 0.000 2.061 149 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 149 Q C 2.074 178.030 176.000 -0.073 0.000 0.984 149 Q CA 1.851 57.573 55.803 -0.136 0.000 0.846 149 Q CB -0.333 28.358 28.738 -0.079 0.000 0.902 149 Q HN 0.694 nan 8.270 nan 0.000 0.421 150 L N 0.114 121.312 121.223 -0.043 0.000 2.056 150 L HA -0.166 4.175 4.340 0.000 0.000 0.207 150 L C 2.612 179.458 176.870 -0.040 0.000 1.078 150 L CA 0.798 55.631 54.840 -0.011 0.000 0.749 150 L CB -0.362 41.715 42.059 0.030 0.000 0.901 150 L HN 0.199 nan 8.230 nan 0.000 0.433 151 I N -0.336 120.193 120.570 -0.069 0.000 2.226 151 I HA -0.306 3.865 4.170 0.000 0.000 0.245 151 I C 2.377 178.467 176.117 -0.044 0.000 1.100 151 I CA 1.302 62.560 61.300 -0.071 0.000 1.374 151 I CB -0.170 37.811 38.000 -0.032 0.000 1.057 151 I HN 0.212 nan 8.210 nan 0.000 0.413 152 L N 0.526 121.723 121.223 -0.043 0.000 2.093 152 L HA -0.206 4.134 4.340 0.000 0.000 0.208 152 L C 2.623 179.517 176.870 0.040 0.000 1.085 152 L CA 1.265 56.111 54.840 0.011 0.000 0.755 152 L CB -0.573 41.455 42.059 -0.051 0.000 0.904 152 L HN 0.225 nan 8.230 nan 0.000 0.435 153 K N 0.687 121.094 120.400 0.013 0.000 2.026 153 K HA -0.204 4.116 4.320 0.000 0.000 0.208 153 K C 2.150 178.766 176.600 0.027 0.000 1.048 153 K CA 1.467 57.772 56.287 0.029 0.000 0.929 153 K CB -0.102 32.408 32.500 0.018 0.000 0.713 153 K HN 0.246 nan 8.250 nan 0.000 0.439 154 A N 1.397 124.219 122.820 0.003 0.000 1.902 154 A HA -0.125 4.195 4.320 0.000 0.000 0.217 154 A C 2.114 179.693 177.584 -0.009 0.000 1.181 154 A CA 1.524 53.556 52.037 -0.009 0.000 0.623 154 A CB -0.558 18.418 19.000 -0.040 0.000 0.818 154 A HN 0.370 nan 8.150 nan 0.000 0.443 155 I N -0.829 119.732 120.570 -0.015 0.000 2.226 155 I HA -0.209 3.961 4.170 0.000 0.000 0.245 155 I C 2.849 179.042 176.117 0.126 0.000 1.100 155 I CA 1.501 62.797 61.300 -0.005 0.000 1.374 155 I CB -0.277 37.777 38.000 0.090 0.000 1.057 155 I HN 0.420 nan 8.210 nan 0.000 0.413 156 S N -0.090 115.714 115.700 0.173 0.000 2.356 156 S HA -0.229 4.242 4.470 0.000 0.000 0.223 156 S C 2.288 176.947 174.600 0.100 0.000 1.032 156 S CA 2.055 60.387 58.200 0.219 0.000 1.005 156 S CB -0.313 63.011 63.200 0.207 0.000 0.867 156 S HN 0.459 nan 8.310 nan 0.000 0.449 157 S N -0.628 115.095 115.700 0.038 0.000 2.368 157 S HA -0.158 4.312 4.470 0.000 0.000 0.225 157 S C 1.694 176.272 174.600 -0.037 0.000 1.030 157 S CA 1.500 59.687 58.200 -0.021 0.000 0.999 157 S CB -0.805 62.389 63.200 -0.010 0.000 0.844 157 S HN 0.741 nan 8.310 nan 0.000 0.459 158 Y N 1.062 121.263 120.300 -0.164 0.000 2.097 158 Y HA -0.148 4.402 4.550 0.000 0.000 0.282 158 Y C 1.733 177.486 175.900 -0.245 0.000 1.152 158 Y CA 2.176 60.116 58.100 -0.267 0.000 1.136 158 Y CB -0.709 37.473 38.460 -0.463 0.000 0.975 158 Y HN 0.336 nan 8.280 nan 0.000 0.498 159 F N -1.017 118.984 119.950 0.085 0.000 2.293 159 F HA -0.143 4.384 4.527 0.000 0.000 0.300 159 F C 2.345 178.080 175.800 -0.107 0.000 1.086 159 F CA 1.035 59.032 58.000 -0.006 0.000 1.375 159 F CB -1.033 38.042 39.000 0.126 0.000 1.045 159 F HN -0.080 nan 8.300 nan 0.000 0.516 160 V N -1.394 118.522 119.914 0.004 0.000 2.548 160 V HA -0.188 3.932 4.120 0.000 0.000 0.249 160 V C 2.028 178.044 176.094 -0.130 0.000 1.055 160 V CA 1.967 64.190 62.300 -0.129 0.000 1.065 160 V CB -0.580 31.068 31.823 -0.291 0.000 0.681 160 V HN 0.263 nan 8.190 nan 0.000 0.462 161 S N -1.241 114.360 115.700 -0.166 0.000 2.486 161 S HA 0.012 4.482 4.470 0.000 0.000 0.220 161 S C 1.025 175.495 174.600 -0.217 0.000 1.011 161 S CA 0.350 58.443 58.200 -0.178 0.000 0.921 161 S CB 0.193 63.284 63.200 -0.182 0.000 0.785 161 S HN 0.576 nan 8.310 nan 0.000 0.517 162 T N 3.457 117.828 114.554 -0.305 0.000 3.029 162 T HA 0.307 4.657 4.350 0.000 0.000 0.346 162 T C 0.918 175.550 174.700 -0.113 0.000 1.211 162 T CA -0.314 61.602 62.100 -0.306 0.000 1.009 162 T CB 0.706 69.151 68.868 -0.704 0.000 1.084 162 T HN 0.071 nan 8.240 nan 0.000 0.536 163 M N 0.753 120.311 119.600 -0.069 0.000 2.254 163 M HA 0.046 4.526 4.480 0.000 0.000 0.265 163 M C 0.976 177.278 176.300 0.003 0.000 1.066 163 M CA 0.866 56.154 55.300 -0.019 0.000 1.123 163 M CB -0.532 32.055 32.600 -0.020 0.000 1.388 163 M HN 0.249 nan 8.290 nan 0.000 0.425 164 S N 1.344 117.040 115.700 -0.007 0.000 2.473 164 S HA 0.323 4.793 4.470 0.000 0.000 0.312 164 S C 0.043 174.672 174.600 0.049 0.000 1.087 164 S CA -0.290 57.920 58.200 0.017 0.000 1.077 164 S CB 0.369 63.574 63.200 0.007 0.000 1.065 164 S HN 0.292 nan 8.310 nan 0.000 0.510 165 S N 1.567 117.319 115.700 0.087 0.000 2.537 165 S HA 0.507 4.977 4.470 0.000 0.000 0.270 165 S C 0.545 175.226 174.600 0.134 0.000 1.142 165 S CA -0.506 57.796 58.200 0.169 0.000 0.870 165 S CB 1.312 64.697 63.200 0.309 0.000 1.112 165 S HN 0.510 nan 8.310 nan 0.000 0.466 166 S N 2.850 118.634 115.700 0.141 0.000 2.526 166 S HA 0.380 4.851 4.470 0.000 0.000 0.220 166 S C 0.445 175.092 174.600 0.078 0.000 1.017 166 S CA -0.247 58.005 58.200 0.085 0.000 0.930 166 S CB -0.506 62.733 63.200 0.064 0.000 0.856 166 S HN 0.677 nan 8.310 nan 0.000 0.497 167 I N 2.964 123.621 120.570 0.145 0.000 2.662 167 I HA 0.045 4.215 4.170 0.000 0.000 0.285 167 I C 1.208 177.298 176.117 -0.045 0.000 1.161 167 I CA 0.191 61.557 61.300 0.110 0.000 1.415 167 I CB 0.686 38.870 38.000 0.307 0.000 1.385 167 I HN 0.233 nan 8.210 nan 0.000 0.552 168 K N 3.333 123.692 120.400 -0.069 0.000 2.313 168 K HA 0.164 4.484 4.320 0.000 0.000 0.197 168 K C 0.081 176.576 176.600 -0.174 0.000 1.061 168 K CA 0.623 56.836 56.287 -0.123 0.000 0.980 168 K CB 0.431 32.891 32.500 -0.067 0.000 0.888 168 K HN 0.569 nan 8.250 nan 0.000 0.502 169 T N 1.112 115.553 114.554 -0.188 0.000 2.921 169 T HA 0.349 4.699 4.350 0.000 0.000 0.297 169 T C -1.099 173.374 174.700 -0.380 0.000 1.013 169 T CA -0.630 61.276 62.100 -0.324 0.000 0.990 169 T CB 2.618 71.200 68.868 -0.476 0.000 1.023 169 T HN -0.276 nan 8.240 nan 0.000 0.447 170 V N 3.956 123.667 119.914 -0.339 0.000 2.378 170 V HA 0.442 4.562 4.120 0.000 0.000 0.288 170 V C -1.108 174.710 176.094 -0.460 0.000 1.016 170 V CA -0.879 61.254 62.300 -0.278 0.000 0.840 170 V CB 0.510 32.272 31.823 -0.102 0.000 0.994 170 V HN 0.826 nan 8.190 nan 0.000 0.431 171 Y N 3.957 124.121 120.300 -0.226 0.000 2.352 171 Y HA 0.619 5.169 4.550 0.000 0.000 0.326 171 Y C -0.232 175.416 175.900 -0.419 0.000 1.166 171 Y CA -0.632 57.336 58.100 -0.219 0.000 1.182 171 Y CB 1.453 39.836 38.460 -0.129 0.000 1.216 171 Y HN 0.507 nan 8.280 nan 0.000 0.474 172 F N 1.677 121.754 119.950 0.211 0.000 2.403 172 F HA 0.494 5.021 4.527 0.000 0.000 0.355 172 F C -0.810 174.987 175.800 -0.005 0.000 1.119 172 F CA -0.997 57.028 58.000 0.042 0.000 1.007 172 F CB 1.209 40.156 39.000 -0.087 0.000 1.194 172 F HN 0.059 nan 8.300 nan 0.000 0.443 173 V N 5.738 125.707 119.914 0.093 0.000 2.334 173 V HA 0.454 4.574 4.120 0.000 0.000 0.281 173 V C -0.117 175.993 176.094 0.026 0.000 1.016 173 V CA -0.607 61.706 62.300 0.022 0.000 0.832 173 V CB 1.181 32.966 31.823 -0.064 0.000 0.999 173 V HN 0.569 nan 8.190 nan 0.000 0.439 174 L N 3.922 125.155 121.223 0.017 0.000 2.319 174 L HA 0.563 4.903 4.340 0.000 0.000 0.267 174 L C 0.975 177.884 176.870 0.065 0.000 1.011 174 L CA -0.666 54.187 54.840 0.021 0.000 0.818 174 L CB 1.684 43.689 42.059 -0.091 0.000 1.316 174 L HN 0.695 nan 8.230 nan 0.000 0.432 175 F N -0.764 119.186 119.950 -0.000 0.000 2.219 175 F HA 0.138 4.666 4.527 0.000 0.000 0.294 175 F C 0.569 176.377 175.800 0.013 0.000 1.086 175 F CA -0.347 57.655 58.000 0.004 0.000 1.330 175 F CB -0.198 38.804 39.000 0.005 0.000 1.047 175 F HN 0.518 nan 8.300 nan 0.000 0.495 176 D N -0.471 119.403 120.400 -0.876 0.000 2.392 176 D HA 0.295 4.936 4.640 0.000 0.000 0.246 176 D C 0.796 176.918 176.300 -0.298 0.000 1.013 176 D CA -0.681 53.015 54.000 -0.507 0.000 0.993 176 D CB 1.428 41.862 40.800 -0.610 0.000 1.219 176 D HN -0.066 nan 8.370 nan 0.000 0.538 177 S N -0.604 114.999 115.700 -0.161 0.000 2.382 177 S HA -0.192 4.278 4.470 0.000 0.000 0.228 177 S C 1.512 176.057 174.600 -0.092 0.000 1.027 177 S CA 1.206 59.350 58.200 -0.093 0.000 0.991 177 S CB -0.403 62.767 63.200 -0.051 0.000 0.823 177 S HN 0.724 nan 8.310 nan 0.000 0.469 178 E N 1.074 121.205 120.200 -0.115 0.000 2.051 178 E HA -0.160 4.190 4.350 0.000 0.000 0.192 178 E C 2.142 178.698 176.600 -0.074 0.000 0.991 178 E CA 1.353 57.702 56.400 -0.084 0.000 0.799 178 E CB -0.259 29.393 29.700 -0.081 0.000 0.748 178 E HN 0.403 nan 8.360 nan 0.000 0.449 179 S N -0.011 115.610 115.700 -0.132 0.000 2.356 179 S HA -0.133 4.337 4.470 0.000 0.000 0.223 179 S C 2.018 176.656 174.600 0.064 0.000 1.032 179 S CA 1.207 59.385 58.200 -0.037 0.000 1.005 179 S CB -0.322 62.775 63.200 -0.171 0.000 0.867 179 S HN 0.359 nan 8.310 nan 0.000 0.449 180 I N 1.236 121.794 120.570 -0.020 0.000 2.163 180 I HA -0.142 4.028 4.170 0.000 0.000 0.243 180 I C 2.674 178.822 176.117 0.051 0.000 1.085 180 I CA 1.263 62.579 61.300 0.026 0.000 1.347 180 I CB -0.840 37.157 38.000 -0.004 0.000 1.044 180 I HN 0.459 nan 8.210 nan 0.000 0.408 181 G N 0.944 109.751 108.800 0.012 0.000 2.418 181 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 181 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 181 G C 1.695 176.592 174.900 -0.004 0.000 1.158 181 G CA 0.627 45.728 45.100 0.002 0.000 0.771 181 G HN 0.322 nan 8.290 nan 0.000 0.545 182 I N -0.857 119.710 120.570 -0.006 0.000 2.179 182 I HA -0.160 4.010 4.170 0.000 0.000 0.242 182 I C 2.454 178.484 176.117 -0.144 0.000 1.088 182 I CA 1.007 62.261 61.300 -0.076 0.000 1.357 182 I CB -0.230 37.713 38.000 -0.095 0.000 1.051 182 I HN 0.121 nan 8.210 nan 0.000 0.409 183 Y N 0.071 120.299 120.300 -0.120 0.000 2.242 183 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 183 Y C 2.510 178.322 175.900 -0.147 0.000 1.137 183 Y CA 1.148 59.136 58.100 -0.187 0.000 1.181 183 Y CB -0.519 37.800 38.460 -0.235 0.000 0.989 183 Y HN -0.106 nan 8.280 nan 0.000 0.527 184 V N -0.025 119.920 119.914 0.051 0.000 2.343 184 V HA -0.335 3.785 4.120 0.000 0.000 0.247 184 V C 2.018 178.101 176.094 -0.018 0.000 1.051 184 V CA 2.034 64.349 62.300 0.025 0.000 1.036 184 V CB -0.588 31.254 31.823 0.033 0.000 0.654 184 V HN 0.457 nan 8.190 nan 0.000 0.451 185 Q N -0.709 119.066 119.800 -0.042 0.000 2.046 185 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 185 Q C 2.337 178.288 176.000 -0.081 0.000 0.975 185 Q CA 1.408 57.178 55.803 -0.056 0.000 0.836 185 Q CB -0.190 28.510 28.738 -0.062 0.000 0.896 185 Q HN 0.544 nan 8.270 nan 0.000 0.428 186 E N 0.498 120.615 120.200 -0.138 0.000 2.150 186 E HA -0.138 4.212 4.350 0.000 0.000 0.193 186 E C 1.799 178.327 176.600 -0.119 0.000 0.985 186 E CA 0.809 57.111 56.400 -0.164 0.000 0.814 186 E CB -0.141 29.382 29.700 -0.296 0.000 0.752 186 E HN 0.381 nan 8.360 nan 0.000 0.466 187 M N 0.105 119.644 119.600 -0.102 0.000 2.175 187 M HA -0.090 4.390 4.480 0.000 0.000 0.264 187 M C 2.044 178.335 176.300 -0.015 0.000 1.063 187 M CA 1.446 56.719 55.300 -0.045 0.000 1.119 187 M CB 0.028 32.623 32.600 -0.009 0.000 1.377 187 M HN 0.072 nan 8.290 nan 0.000 0.415 188 A N 0.200 123.008 122.820 -0.021 0.000 2.015 188 A HA -0.148 4.172 4.320 0.000 0.000 0.219 188 A C 1.960 179.533 177.584 -0.017 0.000 1.163 188 A CA 1.470 53.499 52.037 -0.014 0.000 0.646 188 A CB -0.459 18.533 19.000 -0.014 0.000 0.806 188 A HN 0.531 nan 8.150 nan 0.000 0.448 189 K N -0.518 119.866 120.400 -0.026 0.000 2.366 189 K HA 0.163 4.483 4.320 0.000 0.000 0.198 189 K C 0.063 176.659 176.600 -0.006 0.000 1.044 189 K CA -0.132 56.142 56.287 -0.021 0.000 0.973 189 K CB -0.258 32.222 32.500 -0.033 0.000 0.767 189 K HN 0.404 nan 8.250 nan 0.000 0.475 190 L N 2.544 123.766 121.223 -0.000 0.000 2.640 190 L HA -0.129 4.211 4.340 0.000 0.000 0.280 190 L C 0.314 177.205 176.870 0.035 0.000 1.229 190 L CA 0.745 55.603 54.840 0.030 0.000 0.919 190 L CB 0.022 42.110 42.059 0.048 0.000 1.168 190 L HN 0.274 nan 8.230 nan 0.000 0.496 191 D N 0.000 120.443 120.400 0.072 0.000 6.856 191 D HA 0.000 4.640 4.640 0.000 0.000 0.175 191 D CA 0.000 54.048 54.000 0.081 0.000 0.868 191 D CB 0.000 40.831 40.800 0.051 0.000 0.688 191 D HN 0.000 nan 8.370 nan 0.000 0.683