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 1l5x_1_B DATA FIRST_RESID 2 DATA SEQUENCE KILVTNDDGV HSPGLRLLYQ FALSLGDVDV VAPESPKSAT GLGITLHKPL DATA SEQUENCE RXYEVDLCGF RAIATSGTPS DTVYLATFGL GRKYDIVLSG INLGDNTSLQ DATA SEQUENCE VILSSGTLGA AFQAALLGIP ALAYSAYLEN WNELLNNKEA VEIXGAVVSS DATA SEQUENCE TASYVLKNGX PQGVDVISVN FPRRLGRGVR AKLVKAAKLR YAQQVVERVD DATA SEQUENCE PRGVRYYWLY GRDLAPEPET DVYVVLKEGG IAITPLTLNL NAVDAHREVD DATA SEQUENCE XDSLNRXVEY INASLSKLAA ALEHHHH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.772 176.600 0.286 0.000 0.988 2 K CA 0.000 56.364 56.287 0.128 0.000 0.838 2 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 3 I N 3.707 124.451 120.570 0.290 0.000 2.433 3 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 3 I C -0.250 175.912 176.117 0.075 0.000 1.001 3 I CA -1.268 60.154 61.300 0.205 0.000 1.119 3 I CB 1.684 39.747 38.000 0.106 0.000 1.289 3 I HN 0.315 nan 8.210 nan 0.000 0.438 4 L N 8.173 129.265 121.223 -0.218 0.000 2.282 4 L HA 0.561 4.901 4.340 -0.001 0.000 0.288 4 L C -0.769 175.993 176.870 -0.179 0.000 1.033 4 L CA -0.239 54.278 54.840 -0.538 0.000 0.807 4 L CB 1.487 42.933 42.059 -1.022 0.000 1.209 4 L HN 0.324 nan 8.230 nan 0.000 0.423 5 V N 5.230 125.093 119.914 -0.086 0.000 2.448 5 V HA 0.711 4.831 4.120 -0.001 0.000 0.295 5 V C 0.122 176.212 176.094 -0.006 0.000 1.025 5 V CA -0.152 62.153 62.300 0.009 0.000 0.859 5 V CB 1.516 33.392 31.823 0.089 0.000 0.988 5 V HN 0.967 nan 8.190 nan 0.000 0.431 6 T N 4.100 118.659 114.554 0.008 0.000 2.647 6 T HA 0.687 5.036 4.350 -0.001 0.000 0.295 6 T C -1.452 173.266 174.700 0.030 0.000 1.126 6 T CA -0.381 61.717 62.100 -0.003 0.000 1.040 6 T CB 1.908 70.758 68.868 -0.030 0.000 1.472 6 T HN 0.927 nan 8.240 nan 0.000 0.500 7 N N -0.063 118.651 118.700 0.023 0.000 3.395 7 N HA 0.216 4.956 4.740 -0.001 0.000 0.293 7 N C -1.472 174.060 175.510 0.035 0.000 1.489 7 N CA -0.116 52.963 53.050 0.048 0.000 0.871 7 N CB 0.273 38.800 38.487 0.067 0.000 1.649 7 N HN 0.678 nan 8.380 nan 0.000 0.501 8 D N -2.039 118.393 120.400 0.054 0.000 2.539 8 D HA 0.167 4.806 4.640 -0.001 0.000 0.232 8 D C -0.698 175.642 176.300 0.067 0.000 1.256 8 D CA -0.014 54.014 54.000 0.047 0.000 0.810 8 D CB 0.069 40.890 40.800 0.036 0.000 1.090 8 D HN 0.378 nan 8.370 nan 0.000 0.519 9 D N 1.143 121.597 120.400 0.090 0.000 2.339 9 D HA 0.289 4.929 4.640 -0.001 0.000 0.217 9 D C 1.020 177.379 176.300 0.097 0.000 1.050 9 D CA 0.852 54.922 54.000 0.115 0.000 0.856 9 D CB 0.994 41.904 40.800 0.183 0.000 0.922 9 D HN 0.484 nan 8.370 nan 0.000 0.518 10 G N -0.120 108.716 108.800 0.059 0.000 2.592 10 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.685 10 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.685 10 G C 0.393 175.278 174.900 -0.024 0.000 1.278 10 G CA -0.369 44.756 45.100 0.041 0.000 0.822 10 G HN 0.014 nan 8.290 nan 0.000 0.652 11 V N 1.651 121.492 119.914 -0.122 0.000 2.720 11 V HA -0.096 4.024 4.120 -0.001 0.000 0.256 11 V C 2.072 177.946 176.094 -0.367 0.000 1.082 11 V CA 2.472 64.611 62.300 -0.268 0.000 1.101 11 V CB -0.513 31.079 31.823 -0.384 0.000 0.693 11 V HN 0.773 nan 8.190 nan 0.000 0.479 12 H N -0.611 118.429 119.070 -0.049 0.000 2.539 12 H HA 0.230 4.786 4.556 -0.001 0.000 0.267 12 H C 1.482 176.775 175.328 -0.058 0.000 0.982 12 H CA 0.627 56.642 56.048 -0.056 0.000 1.146 12 H CB 0.092 29.836 29.762 -0.030 0.000 1.382 12 H HN 0.455 nan 8.280 nan 0.000 0.577 13 S N 2.043 117.753 115.700 0.017 0.000 2.537 13 S HA 0.007 4.477 4.470 -0.001 0.000 0.286 13 S C -1.383 173.071 174.600 -0.243 0.000 1.299 13 S CA -1.162 57.017 58.200 -0.034 0.000 1.067 13 S CB 1.102 64.325 63.200 0.037 0.000 0.864 13 S HN 0.037 nan 8.310 nan 0.000 0.494 14 P HA 0.024 nan 4.420 nan 0.000 0.220 14 P C 1.453 178.163 177.300 -0.985 0.000 1.148 14 P CA 1.017 63.700 63.100 -0.695 0.000 0.803 14 P CB -0.168 31.014 31.700 -0.863 0.000 0.782 15 G N -0.242 107.759 108.800 -1.332 0.000 2.443 15 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 15 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 15 G C 1.387 176.074 174.900 -0.356 0.000 1.131 15 G CA 0.317 44.817 45.100 -1.001 0.000 0.775 15 G HN 0.233 nan 8.290 nan 0.000 0.547 16 L N 0.422 121.509 121.223 -0.227 0.000 2.072 16 L HA 0.221 4.561 4.340 -0.001 0.000 0.205 16 L C 2.672 179.492 176.870 -0.084 0.000 1.079 16 L CA 1.745 56.533 54.840 -0.087 0.000 0.752 16 L CB -0.490 41.545 42.059 -0.039 0.000 0.906 16 L HN 0.211 nan 8.230 nan 0.000 0.436 17 R N -0.684 119.747 120.500 -0.114 0.000 2.091 17 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 17 R C 2.264 178.387 176.300 -0.296 0.000 1.136 17 R CA 1.831 57.884 56.100 -0.079 0.000 0.959 17 R CB -0.350 29.926 30.300 -0.040 0.000 0.856 17 R HN 0.439 nan 8.270 nan 0.000 0.437 18 L N 0.378 121.332 121.223 -0.447 0.000 2.017 18 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 18 L C 2.435 178.719 176.870 -0.976 0.000 1.073 18 L CA 0.742 55.103 54.840 -0.797 0.000 0.745 18 L CB -0.480 41.138 42.059 -0.736 0.000 0.894 18 L HN 0.282 nan 8.230 nan 0.000 0.432 19 L N -0.739 120.206 121.223 -0.463 0.000 2.042 19 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 19 L C 2.457 179.223 176.870 -0.173 0.000 1.076 19 L CA 1.871 56.593 54.840 -0.197 0.000 0.749 19 L CB -0.883 41.166 42.059 -0.017 0.000 0.893 19 L HN 0.241 nan 8.230 nan 0.000 0.432 20 Y N 0.255 120.377 120.300 -0.297 0.000 2.128 20 Y HA -0.310 4.240 4.550 -0.001 0.000 0.284 20 Y C 2.534 178.227 175.900 -0.345 0.000 1.154 20 Y CA 2.287 60.205 58.100 -0.304 0.000 1.149 20 Y CB -0.395 37.783 38.460 -0.470 0.000 0.976 20 Y HN 0.403 nan 8.280 nan 0.000 0.505 21 Q N -0.984 118.506 119.800 -0.516 0.000 2.084 21 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 21 Q C 2.005 177.820 176.000 -0.309 0.000 0.978 21 Q CA 1.736 57.227 55.803 -0.518 0.000 0.844 21 Q CB -0.396 28.080 28.738 -0.436 0.000 0.898 21 Q HN 0.473 nan 8.270 nan 0.000 0.426 22 F N 0.319 120.118 119.950 -0.252 0.000 2.293 22 F HA -0.042 4.485 4.527 -0.001 0.000 0.300 22 F C 2.250 177.929 175.800 -0.202 0.000 1.086 22 F CA 0.751 58.627 58.000 -0.206 0.000 1.375 22 F CB -0.810 38.069 39.000 -0.200 0.000 1.045 22 F HN 0.040 nan 8.300 nan 0.000 0.516 23 A N -0.247 122.534 122.820 -0.064 0.000 2.123 23 A HA 0.055 4.375 4.320 -0.001 0.000 0.214 23 A C 2.191 179.677 177.584 -0.163 0.000 1.152 23 A CA 0.342 52.326 52.037 -0.088 0.000 0.728 23 A CB -0.902 18.054 19.000 -0.075 0.000 0.814 23 A HN 0.352 nan 8.150 nan 0.000 0.464 24 L N 0.672 121.710 121.223 -0.308 0.000 2.189 24 L HA -0.217 4.122 4.340 -0.001 0.000 0.214 24 L C 2.716 179.503 176.870 -0.140 0.000 1.097 24 L CA 1.651 56.312 54.840 -0.298 0.000 0.764 24 L CB -0.401 41.423 42.059 -0.392 0.000 0.900 24 L HN 0.619 nan 8.230 nan 0.000 0.436 25 S N -1.015 114.630 115.700 -0.091 0.000 2.561 25 S HA 0.023 4.492 4.470 -0.001 0.000 0.225 25 S C 1.622 176.210 174.600 -0.020 0.000 0.977 25 S CA 0.269 58.443 58.200 -0.044 0.000 0.926 25 S CB -0.164 63.019 63.200 -0.027 0.000 0.769 25 S HN 0.422 nan 8.310 nan 0.000 0.533 26 L N 0.290 121.502 121.223 -0.018 0.000 2.408 26 L HA 0.479 4.819 4.340 -0.001 0.000 0.215 26 L C 1.430 178.308 176.870 0.013 0.000 1.081 26 L CA 0.364 55.210 54.840 0.010 0.000 0.840 26 L CB -0.237 41.839 42.059 0.029 0.000 1.002 26 L HN 0.576 nan 8.230 nan 0.000 0.468 27 G N -1.253 107.548 108.800 0.002 0.000 2.360 27 G HA2 0.049 4.009 3.960 -0.001 0.000 0.276 27 G HA3 0.049 4.009 3.960 -0.001 0.000 0.276 27 G C -1.889 173.021 174.900 0.017 0.000 1.256 27 G CA -0.748 44.362 45.100 0.016 0.000 0.890 27 G HN -0.154 nan 8.290 nan 0.000 0.486 28 D N 1.021 121.447 120.400 0.042 0.000 2.325 28 D HA 0.433 5.073 4.640 -0.001 0.000 0.251 28 D C 0.060 176.423 176.300 0.105 0.000 1.196 28 D CA 0.194 54.232 54.000 0.062 0.000 0.866 28 D CB 1.831 42.669 40.800 0.062 0.000 1.101 28 D HN 0.218 nan 8.370 nan 0.000 0.476 29 V N 3.367 123.346 119.914 0.108 0.000 2.394 29 V HA 0.211 4.331 4.120 -0.001 0.000 0.282 29 V C 0.151 176.393 176.094 0.247 0.000 1.031 29 V CA -0.680 61.715 62.300 0.157 0.000 0.881 29 V CB 1.863 33.726 31.823 0.068 0.000 0.982 29 V HN 0.368 nan 8.190 nan 0.000 0.451 30 D N 2.784 123.316 120.400 0.220 0.000 2.248 30 D HA 0.564 5.204 4.640 -0.001 0.000 0.246 30 D C -0.755 175.609 176.300 0.107 0.000 1.027 30 D CA -0.200 53.912 54.000 0.187 0.000 0.853 30 D CB 2.539 43.480 40.800 0.235 0.000 1.243 30 D HN 0.261 nan 8.370 nan 0.000 0.462 31 V N 1.976 121.941 119.914 0.086 0.000 2.384 31 V HA 0.470 4.590 4.120 -0.001 0.000 0.287 31 V C -0.124 175.949 176.094 -0.035 0.000 1.020 31 V CA -0.666 61.655 62.300 0.034 0.000 0.850 31 V CB 1.718 33.575 31.823 0.056 0.000 0.987 31 V HN 0.279 nan 8.190 nan 0.000 0.436 32 V N 3.642 123.521 119.914 -0.058 0.000 2.623 32 V HA 0.973 5.092 4.120 -0.001 0.000 0.304 32 V C -0.036 176.013 176.094 -0.075 0.000 1.054 32 V CA -0.267 61.990 62.300 -0.071 0.000 0.882 32 V CB 1.631 33.426 31.823 -0.045 0.000 1.002 32 V HN 1.103 nan 8.190 nan 0.000 0.424 33 A N 5.838 128.599 122.820 -0.099 0.000 2.610 33 A HA 0.958 5.278 4.320 -0.001 0.000 0.291 33 A C -3.321 174.204 177.584 -0.098 0.000 1.086 33 A CA -1.518 50.471 52.037 -0.080 0.000 0.677 33 A CB 2.052 21.008 19.000 -0.074 0.000 1.278 33 A HN 0.568 nan 8.150 nan 0.000 0.414 34 P HA 0.121 nan 4.420 nan 0.000 0.269 34 P C 0.572 177.835 177.300 -0.063 0.000 1.209 34 P CA 0.198 63.271 63.100 -0.045 0.000 0.776 34 P CB 0.555 32.254 31.700 -0.002 0.000 0.876 35 E N 0.948 121.117 120.200 -0.051 0.000 2.106 35 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 35 E C 0.265 176.903 176.600 0.064 0.000 0.984 35 E CA 0.685 57.079 56.400 -0.011 0.000 0.806 35 E CB -0.139 29.614 29.700 0.088 0.000 0.750 35 E HN 0.444 nan 8.360 nan 0.000 0.458 36 S N 0.624 116.362 115.700 0.063 0.000 2.718 36 S HA 0.544 5.014 4.470 -0.001 0.000 0.300 36 S C -2.742 171.897 174.600 0.066 0.000 1.117 36 S CA -1.915 56.332 58.200 0.078 0.000 1.002 36 S CB 1.613 64.859 63.200 0.075 0.000 1.092 36 S HN -0.166 nan 8.310 nan 0.000 0.542 37 P HA 0.279 nan 4.420 nan 0.000 0.271 37 P C 0.279 177.618 177.300 0.064 0.000 1.218 37 P CA -0.513 62.632 63.100 0.074 0.000 0.780 37 P CB 0.453 32.203 31.700 0.082 0.000 0.901 38 K N 1.425 121.862 120.400 0.062 0.000 2.442 38 K HA -0.131 4.189 4.320 -0.001 0.000 0.199 38 K C 1.419 178.053 176.600 0.056 0.000 1.044 38 K CA 1.467 57.787 56.287 0.055 0.000 0.941 38 K CB -0.233 32.297 32.500 0.050 0.000 0.759 38 K HN 0.513 nan 8.250 nan 0.000 0.472 39 S N -1.204 114.532 115.700 0.060 0.000 2.607 39 S HA 0.036 4.506 4.470 -0.001 0.000 0.224 39 S C 1.488 176.120 174.600 0.054 0.000 0.969 39 S CA 0.548 58.784 58.200 0.060 0.000 0.927 39 S CB 0.422 63.661 63.200 0.065 0.000 0.772 39 S HN 0.312 nan 8.310 nan 0.000 0.533 40 A N 1.423 124.275 122.820 0.054 0.000 1.988 40 A HA 0.349 4.668 4.320 -0.001 0.000 0.201 40 A C 1.313 178.929 177.584 0.053 0.000 1.410 40 A CA 0.746 52.814 52.037 0.052 0.000 0.832 40 A CB -0.509 18.524 19.000 0.055 0.000 0.981 40 A HN 0.611 nan 8.150 nan 0.000 0.492 41 T N -1.090 113.497 114.554 0.054 0.000 2.837 41 T HA 0.553 4.903 4.350 -0.001 0.000 0.285 41 T C 0.728 175.460 174.700 0.054 0.000 0.984 41 T CA 0.080 62.215 62.100 0.057 0.000 1.049 41 T CB 1.300 70.201 68.868 0.054 0.000 0.947 41 T HN 0.517 nan 8.240 nan 0.000 0.472 42 G N 2.637 111.471 108.800 0.056 0.000 2.468 42 G HA2 0.443 4.402 3.960 -0.001 0.000 0.264 42 G HA3 0.443 4.402 3.960 -0.001 0.000 0.264 42 G C -0.574 174.356 174.900 0.051 0.000 1.460 42 G CA -0.730 44.399 45.100 0.049 0.000 1.060 42 G HN 0.740 nan 8.290 nan 0.000 0.543 43 L N -0.697 120.555 121.223 0.048 0.000 2.313 43 L HA 0.694 5.034 4.340 -0.001 0.000 0.268 43 L C 0.732 177.636 176.870 0.057 0.000 1.010 43 L CA 0.944 55.814 54.840 0.050 0.000 0.814 43 L CB 0.757 42.845 42.059 0.048 0.000 1.304 43 L HN 1.510 nan 8.230 nan 0.000 0.441 44 G N 2.361 111.201 108.800 0.066 0.000 2.712 44 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.686 44 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.686 44 G C -0.652 174.284 174.900 0.059 0.000 1.321 44 G CA -0.578 44.562 45.100 0.067 0.000 0.813 44 G HN 0.507 nan 8.290 nan 0.000 0.599 45 I N 0.911 121.506 120.570 0.042 0.000 2.906 45 I HA 0.122 4.292 4.170 -0.001 0.000 0.302 45 I C 1.633 177.763 176.117 0.021 0.000 1.220 45 I CA 0.846 62.144 61.300 -0.003 0.000 1.441 45 I CB 0.541 38.510 38.000 -0.051 0.000 1.336 45 I HN 0.495 nan 8.210 nan 0.000 0.565 46 T N 8.447 123.003 114.554 0.004 0.000 2.794 46 T HA 0.302 4.652 4.350 -0.001 0.000 0.304 46 T C 1.375 176.068 174.700 -0.012 0.000 0.973 46 T CA -0.286 61.834 62.100 0.032 0.000 0.972 46 T CB 0.142 68.984 68.868 -0.044 0.000 0.952 46 T HN 0.392 nan 8.240 nan 0.000 0.509 47 L N 2.235 123.509 121.223 0.084 0.000 2.408 47 L HA 0.083 4.423 4.340 -0.001 0.000 0.215 47 L C 2.616 179.514 176.870 0.048 0.000 1.081 47 L CA 0.220 55.082 54.840 0.035 0.000 0.840 47 L CB -0.244 41.841 42.059 0.043 0.000 1.002 47 L HN 0.721 nan 8.230 nan 0.000 0.468 48 H N 1.509 120.566 119.070 -0.021 0.000 2.502 48 H HA 0.055 4.610 4.556 -0.001 0.000 0.283 48 H C 0.366 175.685 175.328 -0.015 0.000 1.015 48 H CA 0.348 56.387 56.048 -0.015 0.000 1.298 48 H CB -0.061 29.696 29.762 -0.009 0.000 1.411 48 H HN 0.363 nan 8.280 nan 0.000 0.556 49 K N 0.470 120.571 120.400 -0.498 0.000 2.509 49 K HA 0.546 4.866 4.320 -0.001 0.000 0.266 49 K C -3.194 173.269 176.600 -0.229 0.000 0.987 49 K CA -2.016 54.080 56.287 -0.319 0.000 0.868 49 K CB 2.618 34.897 32.500 -0.369 0.000 1.421 49 K HN -0.116 nan 8.250 nan 0.000 0.444 50 P HA 0.286 nan 4.420 nan 0.000 0.278 50 P C -0.836 176.410 177.300 -0.090 0.000 1.258 50 P CA -0.673 62.364 63.100 -0.106 0.000 0.811 50 P CB 0.626 32.281 31.700 -0.076 0.000 1.063 51 L N 0.828 122.010 121.223 -0.069 0.000 2.313 51 L HA 0.560 4.900 4.340 -0.001 0.000 0.268 51 L C 1.165 178.033 176.870 -0.004 0.000 1.010 51 L CA -0.720 54.098 54.840 -0.035 0.000 0.814 51 L CB 0.887 42.928 42.059 -0.030 0.000 1.304 51 L HN 0.503 nan 8.230 nan 0.000 0.441 55 E N 1.806 122.094 120.200 0.147 0.000 2.354 55 E HA 0.554 4.903 4.350 -0.001 0.000 0.269 55 E C -1.060 175.593 176.600 0.088 0.000 1.036 55 E CA -0.539 55.886 56.400 0.040 0.000 0.876 55 E CB 2.071 31.787 29.700 0.026 0.000 1.009 55 E HN 0.497 nan 8.360 nan 0.000 0.416 56 V N 2.589 122.474 119.914 -0.049 0.000 2.962 56 V HA 0.182 4.302 4.120 -0.001 0.000 0.313 56 V C -0.410 175.591 176.094 -0.154 0.000 1.099 56 V CA -0.864 61.411 62.300 -0.042 0.000 0.971 56 V CB 2.296 34.057 31.823 -0.103 0.000 1.028 56 V HN 0.634 nan 8.190 nan 0.000 0.430 57 D N 2.850 123.183 120.400 -0.113 0.000 2.427 57 D HA 0.367 5.006 4.640 -0.001 0.000 0.226 57 D C 0.181 176.349 176.300 -0.220 0.000 1.076 57 D CA -0.233 53.659 54.000 -0.179 0.000 0.849 57 D CB 1.590 42.336 40.800 -0.090 0.000 1.052 57 D HN 0.434 nan 8.370 nan 0.000 0.515 58 L N 3.575 124.517 121.223 -0.468 0.000 2.715 58 L HA 0.122 4.462 4.340 -0.001 0.000 0.238 58 L C 0.440 177.173 176.870 -0.228 0.000 1.212 58 L CA -0.450 54.130 54.840 -0.432 0.000 1.017 58 L CB -0.904 40.622 42.059 -0.888 0.000 1.269 58 L HN 0.587 nan 8.230 nan 0.000 0.452 59 C N -1.084 118.131 119.300 -0.141 0.000 1.843 59 C HA -0.022 4.437 4.460 -0.001 0.000 0.217 59 C C 1.289 176.314 174.990 0.059 0.000 0.933 59 C CA -0.297 58.702 59.018 -0.031 0.000 3.147 59 C CB -2.296 25.442 27.740 -0.005 0.000 1.806 59 C HN 1.027 nan 8.230 nan 0.000 0.258 60 G N 2.308 111.155 108.800 0.079 0.000 2.352 60 G HA2 0.245 4.204 3.960 -0.001 0.000 0.204 60 G HA3 0.245 4.204 3.960 -0.001 0.000 0.204 60 G C -0.127 174.938 174.900 0.275 0.000 1.004 60 G CA 0.149 45.354 45.100 0.174 0.000 0.648 60 G HN 2.592 nan 8.290 nan 0.000 0.491 61 F N -0.228 119.658 119.950 -0.106 0.000 2.719 61 F HA 0.825 5.351 4.527 -0.001 0.000 0.309 61 F C -0.631 175.051 175.800 -0.196 0.000 1.138 61 F CA -1.676 56.220 58.000 -0.173 0.000 0.943 61 F CB 0.694 39.482 39.000 -0.354 0.000 1.304 61 F HN 0.137 nan 8.300 nan 0.000 0.445 62 R N 1.834 122.156 120.500 -0.297 0.000 2.598 62 R HA 0.921 5.261 4.340 -0.001 0.000 0.279 62 R C -0.927 175.149 176.300 -0.374 0.000 0.984 62 R CA -0.961 54.935 56.100 -0.339 0.000 0.999 62 R CB 1.770 31.990 30.300 -0.133 0.000 1.114 62 R HN 0.972 nan 8.270 nan 0.000 0.493 63 A N 1.895 124.506 122.820 -0.349 0.000 2.593 63 A HA 0.638 4.958 4.320 -0.001 0.000 0.290 63 A C -1.110 176.350 177.584 -0.207 0.000 1.126 63 A CA -0.804 51.072 52.037 -0.268 0.000 0.695 63 A CB 1.362 20.143 19.000 -0.364 0.000 1.290 63 A HN 0.619 nan 8.150 nan 0.000 0.414 64 I N 1.020 121.487 120.570 -0.172 0.000 2.378 64 I HA 0.565 4.735 4.170 -0.001 0.000 0.291 64 I C 0.483 176.435 176.117 -0.275 0.000 0.992 64 I CA -0.300 60.889 61.300 -0.185 0.000 1.154 64 I CB 1.857 39.802 38.000 -0.092 0.000 1.315 64 I HN 0.761 nan 8.210 nan 0.000 0.448 65 A N 4.440 126.971 122.820 -0.480 0.000 2.312 65 A HA 0.810 5.130 4.320 -0.001 0.000 0.326 65 A C -0.027 177.229 177.584 -0.546 0.000 1.172 65 A CA -0.392 51.299 52.037 -0.577 0.000 0.821 65 A CB 1.053 19.529 19.000 -0.874 0.000 1.166 65 A HN 0.704 nan 8.150 nan 0.000 0.493 66 T N -1.701 112.683 114.554 -0.284 0.000 2.926 66 T HA 0.565 4.914 4.350 -0.001 0.000 0.289 66 T C 0.611 175.280 174.700 -0.051 0.000 1.054 66 T CA 0.154 62.172 62.100 -0.136 0.000 1.015 66 T CB 1.401 70.236 68.868 -0.055 0.000 1.167 66 T HN 1.169 nan 8.240 nan 0.000 0.526 67 S N -0.814 114.895 115.700 0.015 0.000 2.572 67 S HA 0.449 4.918 4.470 -0.001 0.000 0.228 67 S C 0.962 175.577 174.600 0.026 0.000 0.963 67 S CA -0.293 57.936 58.200 0.048 0.000 0.939 67 S CB -0.376 62.866 63.200 0.069 0.000 0.804 67 S HN 1.118 nan 8.310 nan 0.000 0.480 68 G N 1.468 110.276 108.800 0.014 0.000 2.606 68 G HA2 0.567 4.527 3.960 -0.001 0.000 0.262 68 G HA3 0.567 4.527 3.960 -0.001 0.000 0.262 68 G C -0.045 174.874 174.900 0.032 0.000 1.394 68 G CA -0.127 44.984 45.100 0.018 0.000 1.044 68 G HN 0.455 nan 8.290 nan 0.000 0.553 69 T N -2.374 112.205 114.554 0.042 0.000 2.897 69 T HA 0.471 4.820 4.350 -0.001 0.000 0.278 69 T C -1.895 172.833 174.700 0.046 0.000 0.981 69 T CA -1.366 60.762 62.100 0.047 0.000 0.973 69 T CB 2.036 70.938 68.868 0.057 0.000 1.092 69 T HN 0.098 nan 8.240 nan 0.000 0.543 70 P HA 0.048 nan 4.420 nan 0.000 0.223 70 P C 1.556 178.892 177.300 0.059 0.000 1.151 70 P CA 0.653 63.774 63.100 0.035 0.000 0.787 70 P CB -0.058 31.653 31.700 0.017 0.000 0.788 71 S N -0.458 115.289 115.700 0.079 0.000 2.402 71 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 71 S C 1.442 176.166 174.600 0.207 0.000 1.021 71 S CA 1.209 59.488 58.200 0.132 0.000 0.974 71 S CB -0.833 62.441 63.200 0.122 0.000 0.800 71 S HN 0.260 nan 8.310 nan 0.000 0.484 72 D N 1.281 121.770 120.400 0.150 0.000 2.224 72 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 72 D C 1.862 178.297 176.300 0.225 0.000 0.965 72 D CA 0.850 54.956 54.000 0.177 0.000 0.852 72 D CB -0.564 40.280 40.800 0.074 0.000 0.947 72 D HN 0.299 nan 8.370 nan 0.000 0.494 73 T N 1.196 115.833 114.554 0.138 0.000 2.597 73 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 73 T C 2.310 177.063 174.700 0.088 0.000 1.053 73 T CA 1.433 63.585 62.100 0.086 0.000 1.165 73 T CB -0.534 68.352 68.868 0.031 0.000 0.863 73 T HN 0.009 nan 8.240 nan 0.000 0.427 74 V N 0.147 120.094 119.914 0.055 0.000 2.332 74 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 74 V C 2.126 178.191 176.094 -0.047 0.000 1.055 74 V CA 1.698 63.971 62.300 -0.044 0.000 1.038 74 V CB -0.993 30.729 31.823 -0.168 0.000 0.651 74 V HN 0.532 nan 8.190 nan 0.000 0.450 75 Y N -0.276 120.082 120.300 0.095 0.000 2.200 75 Y HA -0.125 4.424 4.550 -0.001 0.000 0.290 75 Y C 2.310 178.297 175.900 0.145 0.000 1.137 75 Y CA 1.385 59.549 58.100 0.108 0.000 1.163 75 Y CB -0.467 38.034 38.460 0.068 0.000 0.988 75 Y HN 0.125 nan 8.280 nan 0.000 0.518 76 L N -0.899 120.486 121.223 0.269 0.000 2.056 76 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 76 L C 2.689 179.716 176.870 0.262 0.000 1.078 76 L CA 1.034 56.014 54.840 0.234 0.000 0.749 76 L CB -0.777 41.370 42.059 0.146 0.000 0.901 76 L HN 0.240 nan 8.230 nan 0.000 0.433 77 A N -0.503 122.437 122.820 0.200 0.000 1.877 77 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 77 A C 2.347 180.130 177.584 0.331 0.000 1.186 77 A CA 2.417 54.595 52.037 0.235 0.000 0.620 77 A CB -0.960 18.120 19.000 0.134 0.000 0.822 77 A HN 0.382 nan 8.150 nan 0.000 0.443 78 T N -0.868 113.853 114.554 0.277 0.000 2.746 78 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 78 T C 1.602 176.381 174.700 0.131 0.000 1.039 78 T CA 1.555 63.766 62.100 0.185 0.000 1.142 78 T CB -0.382 68.558 68.868 0.119 0.000 0.866 78 T HN 0.494 nan 8.240 nan 0.000 0.444 79 F N 2.053 122.053 119.950 0.083 0.000 2.102 79 F HA 0.050 4.577 4.527 -0.001 0.000 0.298 79 F C 2.395 178.226 175.800 0.050 0.000 1.105 79 F CA 1.342 59.380 58.000 0.063 0.000 1.239 79 F CB -0.883 38.162 39.000 0.075 0.000 0.991 79 F HN 0.158 nan 8.300 nan 0.000 0.474 80 G N 0.411 109.222 108.800 0.018 0.000 2.442 80 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 80 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 80 G C 1.560 176.383 174.900 -0.130 0.000 1.141 80 G CA 1.041 46.103 45.100 -0.064 0.000 0.763 80 G HN 0.443 nan 8.290 nan 0.000 0.554 81 L N 0.296 121.470 121.223 -0.082 0.000 2.179 81 L HA 0.330 4.670 4.340 -0.001 0.000 0.208 81 L C 2.165 178.918 176.870 -0.195 0.000 1.096 81 L CA 2.039 56.791 54.840 -0.146 0.000 0.779 81 L CB -0.092 41.792 42.059 -0.291 0.000 0.922 81 L HN 0.457 nan 8.230 nan 0.000 0.443 82 G N -0.548 108.123 108.800 -0.214 0.000 2.194 82 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.236 82 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.236 82 G C 0.466 175.285 174.900 -0.136 0.000 0.987 82 G CA 0.282 45.265 45.100 -0.195 0.000 0.635 82 G HN 0.692 nan 8.290 nan 0.000 0.520 83 R N -1.216 119.193 120.500 -0.152 0.000 2.741 83 R HA 0.667 5.006 4.340 -0.001 0.000 0.274 83 R C -1.045 175.161 176.300 -0.158 0.000 1.029 83 R CA -1.120 54.904 56.100 -0.127 0.000 0.880 83 R CB 0.636 30.858 30.300 -0.130 0.000 1.264 83 R HN 0.079 nan 8.270 nan 0.000 0.465 84 K N 0.867 121.207 120.400 -0.101 0.000 2.218 84 K HA 0.215 4.535 4.320 -0.001 0.000 0.276 84 K C -0.829 175.707 176.600 -0.108 0.000 1.022 84 K CA -0.329 55.927 56.287 -0.053 0.000 0.946 84 K CB 0.498 32.997 32.500 -0.001 0.000 1.000 84 K HN 0.296 nan 8.250 nan 0.000 0.468 85 Y N 1.114 121.410 120.300 -0.006 0.000 2.357 85 Y HA -0.090 4.460 4.550 -0.001 0.000 0.340 85 Y C 1.503 177.407 175.900 0.007 0.000 1.260 85 Y CA 0.282 58.384 58.100 0.005 0.000 1.425 85 Y CB 0.592 39.059 38.460 0.012 0.000 1.326 85 Y HN 0.673 nan 8.280 nan 0.000 0.580 86 D N 0.931 121.432 120.400 0.168 0.000 2.289 86 D HA 0.043 4.683 4.640 -0.001 0.000 0.207 86 D C 0.015 176.382 176.300 0.112 0.000 0.966 86 D CA 1.347 55.409 54.000 0.103 0.000 0.868 86 D CB 0.720 41.564 40.800 0.073 0.000 0.943 86 D HN 0.364 nan 8.370 nan 0.000 0.514 87 I N 0.138 120.797 120.570 0.148 0.000 2.828 87 I HA 0.119 4.288 4.170 -0.001 0.000 0.295 87 I C -1.928 174.242 176.117 0.087 0.000 1.459 87 I CA -0.642 60.723 61.300 0.110 0.000 1.015 87 I CB 2.471 40.533 38.000 0.103 0.000 1.345 87 I HN -0.426 nan 8.210 nan 0.000 0.449 88 V N 7.146 127.095 119.914 0.057 0.000 2.448 88 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 88 V C -0.400 175.729 176.094 0.059 0.000 1.025 88 V CA -0.505 61.801 62.300 0.010 0.000 0.859 88 V CB 1.629 33.444 31.823 -0.014 0.000 0.988 88 V HN 0.429 nan 8.190 nan 0.000 0.431 89 L N 3.742 125.014 121.223 0.082 0.000 2.333 89 L HA 0.621 4.960 4.340 -0.001 0.000 0.280 89 L C -0.004 176.964 176.870 0.164 0.000 1.004 89 L CA -0.167 54.793 54.840 0.200 0.000 0.820 89 L CB 1.940 44.155 42.059 0.260 0.000 1.247 89 L HN 0.648 nan 8.230 nan 0.000 0.416 90 S N 1.913 117.718 115.700 0.176 0.000 2.478 90 S HA 0.917 5.387 4.470 -0.001 0.000 0.312 90 S C -0.008 174.722 174.600 0.216 0.000 1.094 90 S CA 0.364 58.639 58.200 0.125 0.000 1.081 90 S CB 1.401 64.619 63.200 0.031 0.000 1.007 90 S HN 1.012 nan 8.310 nan 0.000 0.475 91 G N 3.326 112.240 108.800 0.189 0.000 2.265 91 G HA2 0.220 4.180 3.960 -0.001 0.000 0.246 91 G HA3 0.220 4.180 3.960 -0.001 0.000 0.246 91 G C -1.076 173.954 174.900 0.216 0.000 1.299 91 G CA -0.314 44.925 45.100 0.233 0.000 1.117 91 G HN 1.455 nan 8.290 nan 0.000 0.485 92 I N 0.009 120.768 120.570 0.314 0.000 5.950 92 I HA -0.079 4.090 4.170 -0.001 0.000 0.126 92 I C -0.002 176.401 176.117 0.477 0.000 1.819 92 I CA -0.288 61.260 61.300 0.412 0.000 2.037 92 I CB -2.015 36.189 38.000 0.341 0.000 3.415 92 I HN 1.016 nan 8.210 nan 0.000 0.169 93 N N 4.585 123.517 118.700 0.387 0.000 2.518 93 N HA 0.257 4.996 4.740 -0.001 0.000 0.266 93 N C -0.070 175.622 175.510 0.303 0.000 1.196 93 N CA -0.328 52.912 53.050 0.317 0.000 0.947 93 N CB 0.855 39.462 38.487 0.199 0.000 1.098 93 N HN 0.489 nan 8.380 nan 0.000 0.450 94 L N 3.855 125.225 121.223 0.245 0.000 2.385 94 L HA 0.470 4.809 4.340 -0.001 0.000 0.285 94 L C 0.179 177.018 176.870 -0.052 0.000 1.125 94 L CA 0.515 55.292 54.840 -0.105 0.000 0.890 94 L CB -1.328 40.660 42.059 -0.119 0.000 1.251 94 L HN 0.836 nan 8.230 nan 0.000 0.445 95 G N 4.001 112.774 108.800 -0.044 0.000 2.528 95 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.681 95 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.681 95 G C -0.978 173.997 174.900 0.124 0.000 1.340 95 G CA -0.395 44.731 45.100 0.043 0.000 0.855 95 G HN 0.901 nan 8.290 nan 0.000 0.649 96 D N -0.209 120.308 120.400 0.194 0.000 2.339 96 D HA 0.474 5.114 4.640 -0.001 0.000 0.245 96 D C 0.452 176.799 176.300 0.077 0.000 1.115 96 D CA -0.777 53.307 54.000 0.140 0.000 0.917 96 D CB 0.890 41.753 40.800 0.106 0.000 1.192 96 D HN 0.217 nan 8.370 nan 0.000 0.428 97 N N 0.563 119.284 118.700 0.034 0.000 2.535 97 N HA 0.092 4.832 4.740 -0.001 0.000 0.294 97 N C -0.669 174.826 175.510 -0.024 0.000 1.408 97 N CA -0.178 52.878 53.050 0.010 0.000 0.927 97 N CB 0.855 39.343 38.487 0.003 0.000 1.276 97 N HN 0.666 nan 8.380 nan 0.000 0.505 98 T N -1.041 113.482 114.554 -0.052 0.000 2.904 98 T HA 0.471 4.820 4.350 -0.001 0.000 0.290 98 T C 0.444 175.091 174.700 -0.087 0.000 1.018 98 T CA -0.342 61.712 62.100 -0.077 0.000 1.075 98 T CB 1.496 70.297 68.868 -0.111 0.000 0.986 98 T HN 0.344 nan 8.240 nan 0.000 0.523 99 S N 1.694 117.354 115.700 -0.067 0.000 3.175 99 S HA -0.153 4.316 4.470 -0.001 0.000 0.852 99 S C 0.470 175.055 174.600 -0.024 0.000 1.047 99 S CA -0.053 58.112 58.200 -0.058 0.000 1.220 99 S CB -1.611 61.528 63.200 -0.101 0.000 0.858 99 S HN 0.921 nan 8.310 nan 0.000 0.254 100 L N 2.038 123.257 121.223 -0.008 0.000 2.083 100 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 100 L C 2.973 179.858 176.870 0.025 0.000 1.083 100 L CA 2.065 56.917 54.840 0.020 0.000 0.752 100 L CB -0.645 41.423 42.059 0.015 0.000 0.899 100 L HN 0.936 nan 8.230 nan 0.000 0.433 101 Q N 0.247 120.051 119.800 0.007 0.000 2.061 101 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 101 Q C 2.183 178.191 176.000 0.013 0.000 0.984 101 Q CA 2.221 58.032 55.803 0.014 0.000 0.846 101 Q CB 0.044 28.790 28.738 0.013 0.000 0.902 101 Q HN 0.379 nan 8.270 nan 0.000 0.421 102 V N 0.518 120.434 119.914 0.003 0.000 2.407 102 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 102 V C 2.277 178.385 176.094 0.023 0.000 1.041 102 V CA 1.288 63.598 62.300 0.017 0.000 1.040 102 V CB -0.407 31.420 31.823 0.007 0.000 0.671 102 V HN 0.361 nan 8.190 nan 0.000 0.455 103 I N -0.074 120.515 120.570 0.032 0.000 2.194 103 I HA -0.283 3.886 4.170 -0.001 0.000 0.246 103 I C 2.172 178.354 176.117 0.109 0.000 1.093 103 I CA 1.744 63.079 61.300 0.058 0.000 1.355 103 I CB -0.230 37.839 38.000 0.114 0.000 1.046 103 I HN 0.248 nan 8.210 nan 0.000 0.413 104 L N 0.016 121.313 121.223 0.124 0.000 2.549 104 L HA -0.094 4.245 4.340 -0.001 0.000 0.229 104 L C 1.408 178.337 176.870 0.099 0.000 1.158 104 L CA 0.829 55.758 54.840 0.149 0.000 0.842 104 L CB -0.360 41.761 42.059 0.103 0.000 0.952 104 L HN 0.340 nan 8.230 nan 0.000 0.452 105 S N -3.332 112.401 115.700 0.054 0.000 2.843 105 S HA 0.137 4.606 4.470 -0.001 0.000 0.249 105 S C 0.288 174.899 174.600 0.018 0.000 1.047 105 S CA -0.574 57.648 58.200 0.037 0.000 1.042 105 S CB 0.481 63.693 63.200 0.019 0.000 0.936 105 S HN 0.126 nan 8.310 nan 0.000 0.531 106 S N 0.847 116.545 115.700 -0.004 0.000 2.457 106 S HA 0.592 5.062 4.470 -0.001 0.000 0.289 106 S C 1.373 175.935 174.600 -0.062 0.000 1.163 106 S CA -0.083 58.099 58.200 -0.031 0.000 1.078 106 S CB 0.883 64.050 63.200 -0.055 0.000 0.987 106 S HN 0.456 nan 8.310 nan 0.000 0.482 107 G N 3.345 112.130 108.800 -0.025 0.000 2.443 107 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.219 107 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.219 107 G C 1.202 176.067 174.900 -0.059 0.000 1.131 107 G CA 1.157 46.240 45.100 -0.027 0.000 0.775 107 G HN 0.727 nan 8.290 nan 0.000 0.547 108 T N 1.659 116.182 114.554 -0.052 0.000 2.684 108 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 108 T C 2.251 176.854 174.700 -0.161 0.000 1.036 108 T CA 0.714 62.782 62.100 -0.054 0.000 1.148 108 T CB -0.122 68.740 68.868 -0.009 0.000 0.863 108 T HN 0.023 nan 8.240 nan 0.000 0.436 109 L N 0.894 121.944 121.223 -0.288 0.000 2.109 109 L HA 0.098 4.438 4.340 -0.001 0.000 0.207 109 L C 2.984 179.312 176.870 -0.903 0.000 1.086 109 L CA 1.595 56.055 54.840 -0.634 0.000 0.760 109 L CB -1.886 39.737 42.059 -0.727 0.000 0.910 109 L HN 0.385 nan 8.230 nan 0.000 0.437 110 G N 0.017 108.512 108.800 -0.509 0.000 2.469 110 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 110 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 110 G C 1.755 176.594 174.900 -0.101 0.000 1.150 110 G CA 1.055 46.006 45.100 -0.248 0.000 0.763 110 G HN 0.473 nan 8.290 nan 0.000 0.561 111 A N 1.012 123.776 122.820 -0.094 0.000 1.898 111 A HA 0.323 4.642 4.320 -0.001 0.000 0.216 111 A C 2.799 180.374 177.584 -0.015 0.000 1.181 111 A CA 2.185 54.210 52.037 -0.020 0.000 0.620 111 A CB -0.705 18.283 19.000 -0.020 0.000 0.819 111 A HN 0.798 nan 8.150 nan 0.000 0.442 112 A N -1.055 121.718 122.820 -0.078 0.000 1.969 112 A HA 0.096 4.416 4.320 -0.001 0.000 0.218 112 A C 1.872 179.551 177.584 0.159 0.000 1.169 112 A CA 1.322 53.358 52.037 -0.003 0.000 0.635 112 A CB -0.638 18.332 19.000 -0.051 0.000 0.810 112 A HN 0.407 nan 8.150 nan 0.000 0.445 113 F N 0.451 120.414 119.950 0.022 0.000 2.102 113 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 113 F C 2.689 178.514 175.800 0.041 0.000 1.105 113 F CA 1.212 59.229 58.000 0.028 0.000 1.239 113 F CB -1.057 37.964 39.000 0.034 0.000 0.991 113 F HN 0.255 nan 8.300 nan 0.000 0.474 114 Q N 0.110 120.067 119.800 0.262 0.000 2.084 114 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 114 Q C 2.539 178.584 176.000 0.076 0.000 0.978 114 Q CA 1.437 57.358 55.803 0.198 0.000 0.844 114 Q CB -1.047 27.851 28.738 0.267 0.000 0.898 114 Q HN 0.386 nan 8.270 nan 0.000 0.426 115 A N 1.348 124.197 122.820 0.049 0.000 1.883 115 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 115 A C 2.373 179.978 177.584 0.036 0.000 1.186 115 A CA 2.194 54.234 52.037 0.005 0.000 0.624 115 A CB -0.814 18.196 19.000 0.018 0.000 0.822 115 A HN 0.378 nan 8.150 nan 0.000 0.444 116 A N -0.427 122.441 122.820 0.081 0.000 1.940 116 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 116 A C 2.114 179.729 177.584 0.051 0.000 1.176 116 A CA 1.513 53.594 52.037 0.072 0.000 0.631 116 A CB -0.601 18.459 19.000 0.100 0.000 0.814 116 A HN 0.490 nan 8.150 nan 0.000 0.446 117 L N -0.804 120.458 121.223 0.064 0.000 2.275 117 L HA -0.050 4.290 4.340 -0.001 0.000 0.215 117 L C 1.700 178.598 176.870 0.046 0.000 1.119 117 L CA 0.530 55.403 54.840 0.055 0.000 0.790 117 L CB -0.299 41.810 42.059 0.085 0.000 0.919 117 L HN 0.356 nan 8.230 nan 0.000 0.443 118 L N -0.443 120.794 121.223 0.024 0.000 2.612 118 L HA 0.170 4.510 4.340 -0.001 0.000 0.230 118 L C 1.400 178.277 176.870 0.011 0.000 1.140 118 L CA 0.423 55.264 54.840 0.001 0.000 0.896 118 L CB -0.309 41.707 42.059 -0.072 0.000 1.065 118 L HN 0.440 nan 8.230 nan 0.000 0.447 119 G N 0.904 109.716 108.800 0.021 0.000 2.143 119 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.249 119 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.249 119 G C 0.179 175.095 174.900 0.027 0.000 0.981 119 G CA -0.128 44.986 45.100 0.022 0.000 0.665 119 G HN 0.322 nan 8.290 nan 0.000 0.528 120 I N 1.276 121.864 120.570 0.030 0.000 2.353 120 I HA 0.323 4.493 4.170 -0.001 0.000 0.293 120 I C -1.961 174.185 176.117 0.050 0.000 0.992 120 I CA -2.542 58.784 61.300 0.043 0.000 1.268 120 I CB 1.549 39.579 38.000 0.050 0.000 1.387 120 I HN -0.183 nan 8.210 nan 0.000 0.478 121 P HA 0.072 nan 4.420 nan 0.000 0.264 121 P C -0.980 176.357 177.300 0.061 0.000 1.183 121 P CA 0.162 63.297 63.100 0.058 0.000 0.763 121 P CB 0.585 32.322 31.700 0.063 0.000 0.807 122 A N 3.490 126.343 122.820 0.056 0.000 2.455 122 A HA 0.718 5.037 4.320 -0.001 0.000 0.300 122 A C -1.562 176.030 177.584 0.014 0.000 1.040 122 A CA -0.437 51.627 52.037 0.046 0.000 0.697 122 A CB 0.827 19.861 19.000 0.056 0.000 1.265 122 A HN 0.395 nan 8.150 nan 0.000 0.407 123 L N 1.169 122.382 121.223 -0.017 0.000 2.381 123 L HA 0.850 5.190 4.340 -0.001 0.000 0.268 123 L C 0.236 176.950 176.870 -0.261 0.000 0.997 123 L CA -0.207 54.532 54.840 -0.167 0.000 0.818 123 L CB 2.300 44.245 42.059 -0.190 0.000 1.310 123 L HN 0.937 nan 8.230 nan 0.000 0.416 124 A N 1.897 124.469 122.820 -0.414 0.000 2.365 124 A HA 0.855 5.175 4.320 -0.001 0.000 0.318 124 A C -1.814 175.471 177.584 -0.499 0.000 1.091 124 A CA -0.372 51.488 52.037 -0.296 0.000 0.763 124 A CB 0.851 19.748 19.000 -0.171 0.000 1.248 124 A HN 0.536 nan 8.150 nan 0.000 0.442 125 Y N 0.663 121.024 120.300 0.101 0.000 2.391 125 Y HA 0.630 5.180 4.550 -0.001 0.000 0.341 125 Y C 0.378 176.406 175.900 0.214 0.000 0.965 125 Y CA -0.309 57.895 58.100 0.174 0.000 1.067 125 Y CB 2.692 41.338 38.460 0.310 0.000 1.199 125 Y HN 0.621 nan 8.280 nan 0.000 0.450 126 S N 1.433 117.341 115.700 0.347 0.000 2.569 126 S HA 0.913 5.383 4.470 -0.001 0.000 0.280 126 S C -1.181 173.651 174.600 0.386 0.000 1.111 126 S CA -0.944 57.435 58.200 0.300 0.000 0.887 126 S CB 1.990 65.282 63.200 0.155 0.000 1.095 126 S HN 0.734 nan 8.310 nan 0.000 0.476 127 A N 1.301 124.314 122.820 0.321 0.000 2.356 127 A HA 0.639 4.959 4.320 -0.001 0.000 0.310 127 A C -1.529 176.166 177.584 0.184 0.000 1.075 127 A CA -0.536 51.686 52.037 0.307 0.000 0.746 127 A CB 0.625 19.772 19.000 0.244 0.000 1.221 127 A HN 0.808 nan 8.150 nan 0.000 0.443 128 Y N 3.973 124.307 120.300 0.057 0.000 2.530 128 Y HA 0.547 5.097 4.550 -0.001 0.000 0.340 128 Y C -0.839 175.032 175.900 -0.049 0.000 1.247 128 Y CA -0.369 57.729 58.100 -0.002 0.000 1.727 128 Y CB -0.604 37.861 38.460 0.009 0.000 1.613 128 Y HN 0.488 nan 8.280 nan 0.000 0.464 129 L N 3.465 124.523 121.223 -0.274 0.000 2.465 129 L HA 0.361 4.701 4.340 -0.001 0.000 0.257 129 L C 0.756 177.401 176.870 -0.375 0.000 0.988 129 L CA -0.689 53.937 54.840 -0.358 0.000 0.827 129 L CB 2.249 44.087 42.059 -0.369 0.000 1.397 129 L HN 0.214 nan 8.230 nan 0.000 0.410 130 E N 0.810 120.814 120.200 -0.326 0.000 2.307 130 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 130 E C -0.323 176.120 176.600 -0.262 0.000 0.975 130 E CA 0.426 56.672 56.400 -0.256 0.000 0.878 130 E CB 0.570 30.155 29.700 -0.191 0.000 0.845 130 E HN 0.775 nan 8.360 nan 0.000 0.488 131 N N -2.964 115.558 118.700 -0.297 0.000 2.732 131 N HA 0.126 4.865 4.740 -0.001 0.000 0.259 131 N C -0.715 174.602 175.510 -0.322 0.000 1.402 131 N CA -0.824 52.058 53.050 -0.280 0.000 0.829 131 N CB -0.323 38.104 38.487 -0.100 0.000 1.495 131 N HN -0.081 nan 8.380 nan 0.000 0.511 132 W N -0.370 120.928 121.300 -0.002 0.000 2.576 132 W HA 0.276 4.936 4.660 -0.001 0.000 0.270 132 W C 1.347 177.862 176.519 -0.006 0.000 1.255 132 W CA -0.021 57.323 57.345 -0.001 0.000 1.314 132 W CB -0.256 29.207 29.460 0.004 0.000 1.101 132 W HN 0.598 nan 8.180 nan 0.000 0.595 133 N N 0.935 119.747 118.700 0.186 0.000 2.094 133 N HA -0.255 4.484 4.740 -0.001 0.000 0.191 133 N C 1.677 177.232 175.510 0.075 0.000 1.023 133 N CA 1.964 55.082 53.050 0.113 0.000 0.857 133 N CB -0.267 38.262 38.487 0.070 0.000 1.013 133 N HN 0.369 nan 8.380 nan 0.000 0.426 134 E N 1.040 121.266 120.200 0.042 0.000 2.049 134 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 134 E C 2.051 178.676 176.600 0.042 0.000 1.007 134 E CA 1.074 57.486 56.400 0.019 0.000 0.809 134 E CB -0.461 29.229 29.700 -0.017 0.000 0.749 134 E HN 0.256 nan 8.360 nan 0.000 0.450 135 L N 1.320 122.587 121.223 0.074 0.000 1.994 135 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 135 L C 2.410 179.342 176.870 0.103 0.000 1.071 135 L CA 1.569 56.470 54.840 0.102 0.000 0.745 135 L CB -0.437 41.735 42.059 0.188 0.000 0.892 135 L HN 0.170 nan 8.230 nan 0.000 0.431 136 L N -0.347 120.955 121.223 0.131 0.000 2.127 136 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 136 L C 1.808 178.708 176.870 0.050 0.000 1.089 136 L CA 1.838 56.728 54.840 0.084 0.000 0.757 136 L CB -0.753 41.357 42.059 0.085 0.000 0.899 136 L HN 0.464 nan 8.230 nan 0.000 0.434 137 N N -0.713 118.016 118.700 0.047 0.000 2.461 137 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 137 N C 0.513 176.036 175.510 0.021 0.000 1.134 137 N CA -0.121 52.947 53.050 0.030 0.000 0.878 137 N CB 0.087 38.590 38.487 0.026 0.000 0.972 137 N HN 0.146 nan 8.380 nan 0.000 0.456 138 N N 1.706 120.420 118.700 0.024 0.000 2.817 138 N HA 0.070 4.810 4.740 -0.001 0.000 0.234 138 N C 0.570 176.087 175.510 0.012 0.000 1.066 138 N CA -0.063 52.993 53.050 0.011 0.000 0.926 138 N CB 0.684 39.176 38.487 0.008 0.000 1.176 138 N HN 0.043 nan 8.380 nan 0.000 0.506 139 K N 2.163 122.570 120.400 0.011 0.000 2.034 139 K HA -0.237 4.083 4.320 -0.001 0.000 0.214 139 K C 1.276 177.878 176.600 0.003 0.000 1.051 139 K CA 1.677 57.972 56.287 0.014 0.000 0.931 139 K CB 0.105 32.619 32.500 0.024 0.000 0.715 139 K HN 0.584 nan 8.250 nan 0.000 0.446 140 E N -0.399 119.795 120.200 -0.009 0.000 2.058 140 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 140 E C 1.828 178.409 176.600 -0.032 0.000 0.997 140 E CA 1.226 57.612 56.400 -0.024 0.000 0.801 140 E CB -0.180 29.497 29.700 -0.038 0.000 0.746 140 E HN 0.471 nan 8.360 nan 0.000 0.450 141 A N 0.346 123.152 122.820 -0.024 0.000 1.883 141 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 141 A C 2.420 179.977 177.584 -0.045 0.000 1.186 141 A CA 1.616 53.633 52.037 -0.032 0.000 0.624 141 A CB -0.760 18.233 19.000 -0.012 0.000 0.822 141 A HN 0.240 nan 8.150 nan 0.000 0.444 142 V N -0.022 119.894 119.914 0.003 0.000 2.407 142 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 142 V C 2.416 178.514 176.094 0.007 0.000 1.055 142 V CA 2.254 64.593 62.300 0.065 0.000 1.049 142 V CB -0.750 31.136 31.823 0.104 0.000 0.662 142 V HN 0.628 nan 8.190 nan 0.000 0.455 143 E N -0.409 119.770 120.200 -0.035 0.000 2.106 143 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 143 E C 1.007 177.502 176.600 -0.175 0.000 0.984 143 E CA 0.475 56.822 56.400 -0.088 0.000 0.806 143 E CB 0.029 29.688 29.700 -0.067 0.000 0.750 143 E HN 0.522 nan 8.360 nan 0.000 0.458 147 A N 0.897 123.480 122.820 -0.395 0.000 1.902 147 A HA 0.251 4.570 4.320 -0.001 0.000 0.217 147 A C 2.510 180.000 177.584 -0.156 0.000 1.181 147 A CA 2.369 54.273 52.037 -0.221 0.000 0.623 147 A CB -0.649 18.257 19.000 -0.157 0.000 0.818 147 A HN 0.705 nan 8.150 nan 0.000 0.443 148 V N -0.319 119.530 119.914 -0.108 0.000 2.295 148 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 148 V C 2.572 178.707 176.094 0.069 0.000 1.049 148 V CA 2.040 64.373 62.300 0.055 0.000 1.024 148 V CB -0.886 31.121 31.823 0.306 0.000 0.648 148 V HN 0.369 nan 8.190 nan 0.000 0.447 149 V N -0.077 119.791 119.914 -0.077 0.000 2.343 149 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 149 V C 2.564 178.640 176.094 -0.031 0.000 1.051 149 V CA 2.367 64.568 62.300 -0.165 0.000 1.036 149 V CB -0.721 30.825 31.823 -0.463 0.000 0.654 149 V HN 0.553 nan 8.190 nan 0.000 0.451 150 S N 0.768 116.418 115.700 -0.084 0.000 2.356 150 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 150 S C 2.242 176.893 174.600 0.084 0.000 1.032 150 S CA 1.721 59.917 58.200 -0.006 0.000 1.005 150 S CB -0.377 62.794 63.200 -0.050 0.000 0.867 150 S HN 0.820 nan 8.310 nan 0.000 0.449 151 S N 1.994 117.736 115.700 0.069 0.000 2.368 151 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 151 S C 2.180 176.983 174.600 0.338 0.000 1.029 151 S CA 1.574 59.886 58.200 0.185 0.000 0.988 151 S CB -1.398 61.768 63.200 -0.056 0.000 0.838 151 S HN 0.716 nan 8.310 nan 0.000 0.462 152 T N 1.213 115.913 114.554 0.244 0.000 2.674 152 T HA 0.073 4.422 4.350 -0.001 0.000 0.265 152 T C 2.080 176.943 174.700 0.273 0.000 1.039 152 T CA 1.244 63.494 62.100 0.250 0.000 1.150 152 T CB -1.088 67.926 68.868 0.243 0.000 0.864 152 T HN 0.547 nan 8.240 nan 0.000 0.427 153 A N 2.342 125.320 122.820 0.264 0.000 1.877 153 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 153 A C 2.798 180.495 177.584 0.188 0.000 1.186 153 A CA 2.634 54.805 52.037 0.223 0.000 0.620 153 A CB -1.230 17.889 19.000 0.199 0.000 0.822 153 A HN 0.781 nan 8.150 nan 0.000 0.443 154 S N -1.791 114.028 115.700 0.198 0.000 2.383 154 S HA -0.219 4.250 4.470 -0.001 0.000 0.227 154 S C 1.944 176.627 174.600 0.137 0.000 1.026 154 S CA 1.384 59.681 58.200 0.161 0.000 0.981 154 S CB -0.866 62.438 63.200 0.174 0.000 0.818 154 S HN 0.599 nan 8.310 nan 0.000 0.472 155 Y N 2.488 122.836 120.300 0.080 0.000 2.193 155 Y HA -0.127 4.423 4.550 -0.001 0.000 0.285 155 Y C 2.233 178.108 175.900 -0.043 0.000 1.166 155 Y CA 1.623 59.673 58.100 -0.084 0.000 1.181 155 Y CB -0.454 37.968 38.460 -0.063 0.000 0.976 155 Y HN 0.174 nan 8.280 nan 0.000 0.520 156 V N -0.136 119.924 119.914 0.242 0.000 2.488 156 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 156 V C 2.361 178.483 176.094 0.048 0.000 1.046 156 V CA 1.594 63.989 62.300 0.158 0.000 1.053 156 V CB -0.603 31.320 31.823 0.167 0.000 0.679 156 V HN 0.398 nan 8.190 nan 0.000 0.458 157 L N -0.469 120.783 121.223 0.049 0.000 2.131 157 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 157 L C 2.498 179.349 176.870 -0.032 0.000 1.092 157 L CA 1.428 56.282 54.840 0.023 0.000 0.759 157 L CB -0.337 41.747 42.059 0.041 0.000 0.903 157 L HN 0.265 nan 8.230 nan 0.000 0.435 158 K N -0.312 120.033 120.400 -0.092 0.000 2.137 158 K HA 0.002 4.321 4.320 -0.001 0.000 0.202 158 K C 1.396 177.875 176.600 -0.201 0.000 1.052 158 K CA 1.096 57.290 56.287 -0.155 0.000 0.961 158 K CB -0.027 32.337 32.500 -0.227 0.000 0.741 158 K HN 0.316 nan 8.250 nan 0.000 0.452 159 N N -0.837 117.701 118.700 -0.270 0.000 2.197 159 N HA 0.186 4.926 4.740 -0.001 0.000 0.201 159 N C -0.135 175.312 175.510 -0.104 0.000 1.148 159 N CA 0.159 53.056 53.050 -0.254 0.000 0.883 159 N CB 1.297 39.480 38.487 -0.506 0.000 1.012 159 N HN 0.201 nan 8.380 nan 0.000 0.507 163 Q N 0.997 120.814 119.800 0.029 0.000 2.330 163 Q HA 0.363 4.702 4.340 -0.001 0.000 0.279 163 Q C 0.922 176.930 176.000 0.013 0.000 1.024 163 Q CA 1.899 57.714 55.803 0.019 0.000 0.900 163 Q CB 0.238 28.985 28.738 0.015 0.000 1.221 163 Q HN 0.877 nan 8.270 nan 0.000 0.396 164 G N 2.431 111.236 108.800 0.009 0.000 2.157 164 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.248 164 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.248 164 G C -0.331 174.568 174.900 -0.001 0.000 0.979 164 G CA 0.121 45.223 45.100 0.003 0.000 0.650 164 G HN 0.536 nan 8.290 nan 0.000 0.529 165 V N 0.877 120.794 119.914 0.005 0.000 2.487 165 V HA 0.491 4.610 4.120 -0.001 0.000 0.298 165 V C 0.288 176.390 176.094 0.012 0.000 1.028 165 V CA -0.325 61.978 62.300 0.005 0.000 0.860 165 V CB 1.810 33.639 31.823 0.010 0.000 0.991 165 V HN 0.159 nan 8.190 nan 0.000 0.427 166 D N 2.393 122.799 120.400 0.009 0.000 2.379 166 D HA 0.176 4.816 4.640 -0.001 0.000 0.218 166 D C 0.138 176.472 176.300 0.057 0.000 1.006 166 D CA 0.990 55.004 54.000 0.022 0.000 0.893 166 D CB 1.562 42.359 40.800 -0.006 0.000 1.019 166 D HN 0.320 nan 8.370 nan 0.000 0.503 167 V N 1.206 121.161 119.914 0.068 0.000 2.888 167 V HA 0.388 4.508 4.120 -0.001 0.000 0.309 167 V C -0.796 175.320 176.094 0.037 0.000 1.114 167 V CA -0.746 61.607 62.300 0.088 0.000 0.940 167 V CB 3.162 35.120 31.823 0.226 0.000 1.021 167 V HN -0.112 nan 8.190 nan 0.000 0.426 168 I N 2.481 123.042 120.570 -0.016 0.000 2.406 168 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 168 I C -0.130 175.906 176.117 -0.135 0.000 0.999 168 I CA -0.236 61.028 61.300 -0.061 0.000 1.124 168 I CB 2.047 40.007 38.000 -0.068 0.000 1.289 168 I HN 0.575 nan 8.210 nan 0.000 0.441 169 S N 5.515 121.142 115.700 -0.122 0.000 2.437 169 S HA 0.622 5.091 4.470 -0.001 0.000 0.305 169 S C -0.711 173.771 174.600 -0.198 0.000 1.109 169 S CA -0.492 57.608 58.200 -0.166 0.000 1.099 169 S CB 1.041 64.188 63.200 -0.089 0.000 1.004 169 S HN 0.313 nan 8.310 nan 0.000 0.475 170 V N 6.570 126.317 119.914 -0.279 0.000 2.384 170 V HA 0.497 4.617 4.120 -0.001 0.000 0.287 170 V C -0.257 175.657 176.094 -0.299 0.000 1.020 170 V CA -0.883 61.236 62.300 -0.302 0.000 0.850 170 V CB 1.605 33.249 31.823 -0.298 0.000 0.987 170 V HN 0.828 nan 8.190 nan 0.000 0.436 171 N N 3.920 122.431 118.700 -0.315 0.000 2.407 171 N HA 0.512 5.251 4.740 -0.001 0.000 0.277 171 N C -1.201 174.136 175.510 -0.289 0.000 0.995 171 N CA -0.314 52.609 53.050 -0.212 0.000 0.903 171 N CB 2.091 40.515 38.487 -0.105 0.000 1.218 171 N HN 0.395 nan 8.380 nan 0.000 0.487 172 F N 2.965 122.972 119.950 0.094 0.000 2.385 172 F HA 0.408 4.935 4.527 -0.001 0.000 0.336 172 F C -1.392 174.462 175.800 0.089 0.000 1.100 172 F CA -1.666 56.386 58.000 0.087 0.000 1.116 172 F CB 0.816 39.882 39.000 0.110 0.000 1.166 172 F HN 0.270 nan 8.300 nan 0.000 0.511 173 P HA 0.164 nan 4.420 nan 0.000 0.276 173 P C 0.354 177.795 177.300 0.234 0.000 1.261 173 P CA -0.432 62.783 63.100 0.191 0.000 0.800 173 P CB 1.106 32.870 31.700 0.106 0.000 1.066 174 R N 0.797 121.457 120.500 0.267 0.000 2.091 174 R HA -0.077 4.263 4.340 -0.001 0.000 0.238 174 R C 0.690 177.034 176.300 0.074 0.000 1.136 174 R CA 1.329 57.516 56.100 0.145 0.000 0.959 174 R CB 0.029 30.392 30.300 0.104 0.000 0.856 174 R HN 0.417 nan 8.270 nan 0.000 0.437 175 R N 0.940 121.484 120.500 0.074 0.000 2.295 175 R HA 0.282 4.622 4.340 -0.001 0.000 0.324 175 R C -0.945 175.384 176.300 0.049 0.000 0.968 175 R CA -0.525 55.601 56.100 0.043 0.000 0.837 175 R CB 1.573 31.889 30.300 0.026 0.000 1.133 175 R HN 0.155 nan 8.270 nan 0.000 0.450 176 L N 3.212 124.455 121.223 0.034 0.000 2.321 176 L HA 0.367 4.707 4.340 -0.001 0.000 0.272 176 L C 0.626 177.500 176.870 0.008 0.000 1.050 176 L CA -0.465 54.393 54.840 0.031 0.000 0.893 176 L CB 1.343 43.407 42.059 0.009 0.000 1.272 176 L HN 0.735 nan 8.230 nan 0.000 0.435 177 G N 0.807 109.613 108.800 0.010 0.000 2.521 177 G HA2 0.321 4.281 3.960 -0.001 0.000 0.323 177 G HA3 0.321 4.281 3.960 -0.001 0.000 0.323 177 G C 0.518 175.414 174.900 -0.006 0.000 1.211 177 G CA -0.544 44.553 45.100 -0.004 0.000 0.979 177 G HN 0.551 nan 8.290 nan 0.000 0.490 178 R N -0.878 119.613 120.500 -0.014 0.000 2.193 178 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 178 R C 2.265 178.560 176.300 -0.009 0.000 1.110 178 R CA 1.459 57.549 56.100 -0.016 0.000 0.988 178 R CB -0.135 30.153 30.300 -0.020 0.000 0.871 178 R HN 0.541 nan 8.270 nan 0.000 0.458 179 G N -0.826 107.972 108.800 -0.004 0.000 3.042 179 G HA2 0.075 4.035 3.960 -0.001 0.000 0.212 179 G HA3 0.075 4.035 3.960 -0.001 0.000 0.212 179 G C 0.067 174.970 174.900 0.005 0.000 1.166 179 G CA -0.299 44.800 45.100 -0.001 0.000 0.767 179 G HN 0.028 nan 8.290 nan 0.000 0.546 180 V N 1.878 121.799 119.914 0.012 0.000 2.585 180 V HA 0.290 4.410 4.120 -0.001 0.000 0.296 180 V C 0.208 176.315 176.094 0.022 0.000 1.035 180 V CA 0.016 62.330 62.300 0.024 0.000 1.084 180 V CB 0.695 32.546 31.823 0.045 0.000 0.953 180 V HN 0.212 nan 8.190 nan 0.000 0.483 181 R N 2.514 123.025 120.500 0.019 0.000 2.888 181 R HA 0.807 5.146 4.340 -0.001 0.000 0.266 181 R C -0.360 175.945 176.300 0.008 0.000 1.020 181 R CA -0.707 55.400 56.100 0.011 0.000 0.963 181 R CB 2.053 32.355 30.300 0.003 0.000 1.197 181 R HN 0.741 nan 8.270 nan 0.000 0.481 182 A N 1.127 123.945 122.820 -0.002 0.000 2.293 182 A HA 0.591 4.911 4.320 -0.001 0.000 0.302 182 A C -0.496 177.074 177.584 -0.024 0.000 1.119 182 A CA -0.342 51.683 52.037 -0.020 0.000 0.823 182 A CB 0.810 19.794 19.000 -0.027 0.000 1.097 182 A HN 0.541 nan 8.150 nan 0.000 0.491 183 K N 1.634 122.014 120.400 -0.034 0.000 2.513 183 K HA 0.457 4.777 4.320 -0.001 0.000 0.251 183 K C -1.757 174.819 176.600 -0.040 0.000 0.939 183 K CA -0.737 55.532 56.287 -0.029 0.000 0.793 183 K CB 1.551 34.042 32.500 -0.015 0.000 1.241 183 K HN 0.587 nan 8.250 nan 0.000 0.431 184 L N 4.689 125.888 121.223 -0.039 0.000 2.410 184 L HA 0.405 4.745 4.340 -0.001 0.000 0.273 184 L C -0.972 175.877 176.870 -0.036 0.000 1.144 184 L CA 0.388 55.202 54.840 -0.044 0.000 0.863 184 L CB 1.120 43.154 42.059 -0.041 0.000 1.140 184 L HN 0.427 nan 8.230 nan 0.000 0.463 185 V N 5.527 125.418 119.914 -0.039 0.000 3.077 185 V HA 0.434 4.553 4.120 -0.001 0.000 0.299 185 V C -0.834 175.240 176.094 -0.035 0.000 1.276 185 V CA -0.865 61.415 62.300 -0.033 0.000 0.993 185 V CB 2.304 34.111 31.823 -0.027 0.000 1.076 185 V HN 0.929 nan 8.190 nan 0.000 0.434 186 K N 4.618 124.999 120.400 -0.032 0.000 2.102 186 K HA 0.835 5.154 4.320 -0.001 0.000 0.244 186 K C -0.099 176.484 176.600 -0.029 0.000 1.021 186 K CA 0.031 56.300 56.287 -0.029 0.000 0.913 186 K CB 1.409 33.893 32.500 -0.027 0.000 1.062 186 K HN 1.008 nan 8.250 nan 0.000 0.485 187 A N 0.858 123.663 122.820 -0.025 0.000 2.327 187 A HA 0.531 4.850 4.320 -0.001 0.000 0.283 187 A C -0.021 177.547 177.584 -0.027 0.000 1.127 187 A CA -0.492 51.530 52.037 -0.026 0.000 0.810 187 A CB 0.486 19.477 19.000 -0.015 0.000 1.066 187 A HN 0.888 nan 8.150 nan 0.000 0.492 188 A N 1.386 124.186 122.820 -0.033 0.000 2.346 188 A HA 0.361 4.681 4.320 -0.001 0.000 0.252 188 A C 1.334 178.901 177.584 -0.028 0.000 1.089 188 A CA 0.398 52.415 52.037 -0.033 0.000 0.797 188 A CB 0.164 19.140 19.000 -0.040 0.000 1.047 188 A HN 1.012 nan 8.150 nan 0.000 0.494 189 K N -0.100 120.287 120.400 -0.022 0.000 2.031 189 K HA 0.091 4.411 4.320 -0.001 0.000 0.205 189 K C -0.054 176.538 176.600 -0.014 0.000 1.049 189 K CA 0.989 57.268 56.287 -0.012 0.000 0.939 189 K CB -0.198 32.298 32.500 -0.006 0.000 0.717 189 K HN 0.649 nan 8.250 nan 0.000 0.438 190 L N -0.209 121.001 121.223 -0.021 0.000 2.341 190 L HA 0.397 4.737 4.340 -0.001 0.000 0.267 190 L C 0.489 177.308 176.870 -0.085 0.000 1.009 190 L CA -0.829 53.995 54.840 -0.026 0.000 0.819 190 L CB 1.862 43.928 42.059 0.012 0.000 1.323 190 L HN -0.046 nan 8.230 nan 0.000 0.425 191 R N 0.676 121.075 120.500 -0.168 0.000 2.167 191 R HA 0.181 4.521 4.340 -0.001 0.000 0.195 191 R C -0.535 175.544 176.300 -0.368 0.000 1.027 191 R CA 0.606 56.483 56.100 -0.372 0.000 1.114 191 R CB 0.198 30.081 30.300 -0.695 0.000 1.075 191 R HN 0.431 nan 8.270 nan 0.000 0.538 192 Y N 0.836 121.170 120.300 0.056 0.000 2.320 192 Y HA 0.629 5.179 4.550 -0.001 0.000 0.334 192 Y C 0.443 176.421 175.900 0.131 0.000 1.055 192 Y CA -1.223 56.945 58.100 0.114 0.000 1.143 192 Y CB 1.319 39.890 38.460 0.184 0.000 1.193 192 Y HN 0.193 nan 8.280 nan 0.000 0.477 193 A N 2.675 125.660 122.820 0.276 0.000 2.386 193 A HA 0.137 4.457 4.320 -0.001 0.000 0.246 193 A C 1.078 178.779 177.584 0.195 0.000 1.089 193 A CA -0.397 51.749 52.037 0.182 0.000 0.790 193 A CB 0.299 19.377 19.000 0.130 0.000 1.042 193 A HN 0.922 nan 8.150 nan 0.000 0.497 194 Q N 0.446 120.324 119.800 0.129 0.000 2.444 194 Q HA -0.035 4.305 4.340 -0.001 0.000 0.206 194 Q C 0.664 176.689 176.000 0.042 0.000 0.948 194 Q CA 0.302 56.163 55.803 0.097 0.000 0.946 194 Q CB -0.224 28.558 28.738 0.074 0.000 1.027 194 Q HN 0.792 nan 8.270 nan 0.000 0.513 195 Q N 1.759 121.591 119.800 0.052 0.000 2.436 195 Q HA -0.028 4.311 4.340 -0.001 0.000 0.326 195 Q C -1.203 174.804 176.000 0.012 0.000 1.079 195 Q CA 0.379 56.203 55.803 0.034 0.000 1.049 195 Q CB 0.562 29.330 28.738 0.050 0.000 1.047 195 Q HN 0.172 nan 8.270 nan 0.000 0.386 196 V N 5.364 125.283 119.914 0.007 0.000 2.435 196 V HA 0.305 4.425 4.120 -0.001 0.000 0.290 196 V C -0.182 175.957 176.094 0.075 0.000 1.030 196 V CA -0.745 61.566 62.300 0.018 0.000 0.881 196 V CB 1.925 33.738 31.823 -0.016 0.000 0.983 196 V HN 0.631 nan 8.190 nan 0.000 0.445 197 V N 4.589 124.578 119.914 0.125 0.000 2.370 197 V HA 0.359 4.479 4.120 -0.001 0.000 0.279 197 V C 0.137 176.294 176.094 0.105 0.000 1.029 197 V CA -0.438 61.936 62.300 0.123 0.000 0.870 197 V CB 1.417 33.334 31.823 0.156 0.000 0.984 197 V HN 0.949 nan 8.190 nan 0.000 0.451 198 E N 5.789 126.010 120.200 0.035 0.000 2.175 198 E HA 0.623 4.972 4.350 -0.001 0.000 0.278 198 E C -0.463 175.962 176.600 -0.291 0.000 0.969 198 E CA -0.596 55.734 56.400 -0.118 0.000 0.796 198 E CB 1.130 30.849 29.700 0.031 0.000 1.104 198 E HN 0.629 nan 8.360 nan 0.000 0.395 199 R N 1.809 121.929 120.500 -0.634 0.000 2.885 199 R HA 0.611 4.951 4.340 -0.001 0.000 0.260 199 R C -1.339 174.555 176.300 -0.676 0.000 1.107 199 R CA -1.013 54.680 56.100 -0.678 0.000 0.978 199 R CB 2.049 31.801 30.300 -0.914 0.000 1.227 199 R HN 0.285 nan 8.270 nan 0.000 0.473 200 V N 1.839 121.542 119.914 -0.351 0.000 2.531 200 V HA 0.158 4.278 4.120 -0.001 0.000 0.301 200 V C -0.562 175.640 176.094 0.181 0.000 1.034 200 V CA -0.958 61.296 62.300 -0.076 0.000 0.865 200 V CB 1.607 33.399 31.823 -0.051 0.000 0.995 200 V HN 0.851 nan 8.190 nan 0.000 0.424 201 D N 5.283 125.864 120.400 0.301 0.000 2.393 201 D HA 0.236 4.876 4.640 -0.001 0.000 0.246 201 D C -1.861 174.493 176.300 0.090 0.000 1.275 201 D CA -1.900 52.231 54.000 0.220 0.000 0.979 201 D CB 0.232 41.042 40.800 0.018 0.000 1.101 201 D HN 0.221 nan 8.370 nan 0.000 0.505 202 P HA -0.102 nan 4.420 nan 0.000 0.218 202 P C 0.697 178.006 177.300 0.016 0.000 1.146 202 P CA 1.319 64.435 63.100 0.027 0.000 0.813 202 P CB 0.129 31.835 31.700 0.010 0.000 0.778 203 R N -1.897 118.609 120.500 0.010 0.000 2.388 203 R HA 0.321 4.660 4.340 -0.001 0.000 0.247 203 R C 1.121 177.425 176.300 0.007 0.000 0.931 203 R CA 0.560 56.663 56.100 0.004 0.000 1.082 203 R CB -0.247 30.049 30.300 -0.005 0.000 1.135 203 R HN 0.121 nan 8.270 nan 0.000 0.525 204 G N 0.722 109.532 108.800 0.016 0.000 2.162 204 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 204 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 204 G C 0.157 175.061 174.900 0.007 0.000 0.976 204 G CA 0.093 45.199 45.100 0.010 0.000 0.655 204 G HN 0.160 nan 8.290 nan 0.000 0.533 205 V N 1.882 121.805 119.914 0.015 0.000 2.432 205 V HA 0.424 4.544 4.120 -0.001 0.000 0.275 205 V C 1.248 177.351 176.094 0.014 0.000 1.043 205 V CA -0.847 61.459 62.300 0.008 0.000 0.925 205 V CB 1.247 33.071 31.823 0.003 0.000 0.985 205 V HN 0.406 nan 8.190 nan 0.000 0.466 206 R N 3.744 124.214 120.500 -0.049 0.000 2.679 206 R HA 0.370 4.709 4.340 -0.001 0.000 0.268 206 R C -0.783 175.356 176.300 -0.268 0.000 1.044 206 R CA 0.059 56.038 56.100 -0.203 0.000 1.105 206 R CB 0.345 30.505 30.300 -0.234 0.000 0.989 206 R HN 0.823 nan 8.270 nan 0.000 0.447 207 Y N -1.098 118.786 120.300 -0.694 0.000 2.625 207 Y HA 0.553 5.102 4.550 -0.001 0.000 0.338 207 Y C -1.669 173.625 175.900 -1.010 0.000 1.123 207 Y CA -1.598 56.068 58.100 -0.724 0.000 1.046 207 Y CB 1.114 39.312 38.460 -0.437 0.000 1.299 207 Y HN 0.382 nan 8.280 nan 0.000 0.464 208 Y N 0.240 120.464 120.300 -0.126 0.000 2.406 208 Y HA 0.443 4.992 4.550 -0.001 0.000 0.340 208 Y C -1.462 174.298 175.900 -0.233 0.000 0.975 208 Y CA -1.409 56.583 58.100 -0.179 0.000 1.056 208 Y CB 1.608 39.998 38.460 -0.117 0.000 1.210 208 Y HN 0.718 nan 8.280 nan 0.000 0.448 209 W N 4.410 125.758 121.300 0.079 0.000 2.391 209 W HA 0.642 5.302 4.660 -0.001 0.000 0.311 209 W C -1.094 175.381 176.519 -0.074 0.000 1.087 209 W CA -0.486 56.875 57.345 0.027 0.000 1.209 209 W CB 1.028 30.500 29.460 0.018 0.000 1.273 209 W HN 0.246 nan 8.180 nan 0.000 0.482 210 L N 3.636 124.895 121.223 0.060 0.000 2.358 210 L HA 0.386 4.726 4.340 -0.001 0.000 0.268 210 L C -0.249 176.404 176.870 -0.362 0.000 1.032 210 L CA -1.057 53.536 54.840 -0.411 0.000 0.805 210 L CB 0.199 41.637 42.059 -1.036 0.000 1.253 210 L HN 0.490 nan 8.230 nan 0.000 0.452 211 Y N -0.733 119.573 120.300 0.009 0.000 3.825 211 Y HA -0.229 4.321 4.550 -0.001 0.000 0.221 211 Y C 1.547 177.354 175.900 -0.155 0.000 1.195 211 Y CA 0.648 58.664 58.100 -0.140 0.000 1.699 211 Y CB -2.306 35.872 38.460 -0.469 0.000 1.531 211 Y HN 0.691 nan 8.280 nan 0.000 0.640 212 G N -0.299 108.532 108.800 0.051 0.000 2.572 212 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.216 212 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.216 212 G C 0.781 175.730 174.900 0.081 0.000 1.133 212 G CA 0.354 45.471 45.100 0.028 0.000 0.791 212 G HN 0.356 nan 8.290 nan 0.000 0.538 213 R N 0.741 121.327 120.500 0.144 0.000 2.494 213 R HA 0.327 4.667 4.340 -0.001 0.000 0.305 213 R C -1.436 175.017 176.300 0.254 0.000 0.959 213 R CA -0.701 55.495 56.100 0.159 0.000 0.864 213 R CB 1.017 31.383 30.300 0.110 0.000 1.159 213 R HN -0.077 nan 8.270 nan 0.000 0.446 214 D N 3.895 124.422 120.400 0.210 0.000 2.255 214 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 214 D C 0.199 176.552 176.300 0.089 0.000 1.078 214 D CA -0.135 53.962 54.000 0.161 0.000 0.896 214 D CB 1.276 42.133 40.800 0.095 0.000 1.194 214 D HN 0.390 nan 8.370 nan 0.000 0.429 215 L N 0.988 122.239 121.223 0.047 0.000 2.439 215 L HA 0.347 4.686 4.340 -0.001 0.000 0.261 215 L C 0.773 177.655 176.870 0.021 0.000 1.153 215 L CA -0.769 54.093 54.840 0.036 0.000 0.808 215 L CB 0.637 42.709 42.059 0.023 0.000 1.126 215 L HN 0.345 nan 8.230 nan 0.000 0.460 216 A N 3.099 125.936 122.820 0.029 0.000 2.454 216 A HA 0.422 4.742 4.320 -0.001 0.000 0.260 216 A C -2.062 175.550 177.584 0.047 0.000 1.106 216 A CA -1.071 50.988 52.037 0.036 0.000 0.780 216 A CB -0.677 18.348 19.000 0.041 0.000 1.044 216 A HN 0.455 nan 8.150 nan 0.000 0.498 217 P HA 0.184 nan 4.420 nan 0.000 0.271 217 P C -0.487 176.925 177.300 0.187 0.000 1.218 217 P CA -0.201 62.972 63.100 0.121 0.000 0.780 217 P CB 0.861 32.638 31.700 0.130 0.000 0.901 218 E N 3.080 123.318 120.200 0.064 0.000 2.231 218 E HA 0.354 4.704 4.350 -0.001 0.000 0.277 218 E C -2.349 174.056 176.600 -0.325 0.000 0.999 218 E CA -2.653 53.692 56.400 -0.092 0.000 0.827 218 E CB 0.842 30.494 29.700 -0.080 0.000 1.101 218 E HN 0.236 nan 8.360 nan 0.000 0.393 219 P HA -0.057 nan 4.420 nan 0.000 0.269 219 P C -0.945 176.116 177.300 -0.399 0.000 1.217 219 P CA 0.657 63.158 63.100 -0.998 0.000 0.783 219 P CB 0.301 31.554 31.700 -0.746 0.000 0.898 220 E N -2.413 117.633 120.200 -0.257 0.000 3.070 220 E HA -0.170 4.180 4.350 -0.001 0.000 0.285 220 E C -0.240 176.320 176.600 -0.066 0.000 0.972 220 E CA 0.857 57.190 56.400 -0.112 0.000 0.915 220 E CB -2.066 27.569 29.700 -0.110 0.000 1.466 220 E HN 0.671 nan 8.360 nan 0.000 0.432 221 T N -2.698 111.836 114.554 -0.035 0.000 2.916 221 T HA 0.359 4.708 4.350 -0.001 0.000 0.292 221 T C 0.920 175.629 174.700 0.016 0.000 1.055 221 T CA -0.367 61.726 62.100 -0.012 0.000 1.009 221 T CB 1.876 70.735 68.868 -0.014 0.000 1.118 221 T HN -0.051 nan 8.240 nan 0.000 0.497 222 D N 1.725 122.114 120.400 -0.018 0.000 2.116 222 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 222 D C 1.987 178.257 176.300 -0.049 0.000 0.998 222 D CA 1.398 55.375 54.000 -0.037 0.000 0.836 222 D CB -1.175 39.592 40.800 -0.056 0.000 0.951 222 D HN 0.348 nan 8.370 nan 0.000 0.449 223 V N -0.165 119.716 119.914 -0.054 0.000 2.332 223 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 223 V C 2.425 178.474 176.094 -0.076 0.000 1.055 223 V CA 1.861 64.102 62.300 -0.098 0.000 1.038 223 V CB -0.984 30.783 31.823 -0.093 0.000 0.651 223 V HN 0.182 nan 8.190 nan 0.000 0.450 224 Y N 0.460 120.692 120.300 -0.112 0.000 2.163 224 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 224 Y C 2.442 178.289 175.900 -0.089 0.000 1.136 224 Y CA 1.792 59.837 58.100 -0.092 0.000 1.147 224 Y CB -0.152 38.268 38.460 -0.067 0.000 0.987 224 Y HN 0.019 nan 8.280 nan 0.000 0.509 225 V N -0.978 118.998 119.914 0.105 0.000 2.392 225 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 225 V C 2.168 178.210 176.094 -0.087 0.000 1.059 225 V CA 1.778 64.095 62.300 0.027 0.000 1.051 225 V CB -0.697 31.143 31.823 0.028 0.000 0.658 225 V HN 0.340 nan 8.190 nan 0.000 0.455 226 V N -0.985 118.850 119.914 -0.131 0.000 2.302 226 V HA -0.118 4.002 4.120 -0.001 0.000 0.243 226 V C 2.205 178.147 176.094 -0.252 0.000 1.036 226 V CA 1.433 63.629 62.300 -0.174 0.000 1.020 226 V CB -0.362 31.330 31.823 -0.219 0.000 0.657 226 V HN 0.362 nan 8.190 nan 0.000 0.453 227 L N -0.445 120.569 121.223 -0.349 0.000 2.131 227 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 227 L C 2.287 178.994 176.870 -0.272 0.000 1.087 227 L CA 1.754 56.381 54.840 -0.355 0.000 0.767 227 L CB -0.620 41.221 42.059 -0.363 0.000 0.917 227 L HN 0.230 nan 8.230 nan 0.000 0.441 228 K N -0.934 119.217 120.400 -0.415 0.000 2.287 228 K HA 0.131 4.450 4.320 -0.001 0.000 0.199 228 K C 1.878 178.250 176.600 -0.380 0.000 1.061 228 K CA 0.502 56.488 56.287 -0.501 0.000 0.976 228 K CB 0.110 31.991 32.500 -1.032 0.000 0.898 228 K HN 0.265 nan 8.250 nan 0.000 0.492 229 E N 0.256 120.248 120.200 -0.346 0.000 2.318 229 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 229 E C 0.395 176.948 176.600 -0.079 0.000 0.998 229 E CA 0.426 56.739 56.400 -0.144 0.000 0.859 229 E CB 0.188 29.865 29.700 -0.039 0.000 0.812 229 E HN 0.452 nan 8.360 nan 0.000 0.492 230 G N 1.228 109.977 108.800 -0.084 0.000 2.198 230 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 230 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 230 G C 0.303 175.201 174.900 -0.002 0.000 1.025 230 G CA 0.121 45.205 45.100 -0.027 0.000 0.769 230 G HN 0.447 nan 8.290 nan 0.000 0.507 231 G N -1.247 107.545 108.800 -0.014 0.000 2.521 231 G HA2 0.679 4.638 3.960 -0.001 0.000 0.323 231 G HA3 0.679 4.638 3.960 -0.001 0.000 0.323 231 G C -0.057 174.842 174.900 -0.002 0.000 1.211 231 G CA -1.190 43.911 45.100 0.002 0.000 0.979 231 G HN 0.556 nan 8.290 nan 0.000 0.490 232 I N 1.278 121.844 120.570 -0.007 0.000 2.325 232 I HA 0.401 4.571 4.170 -0.001 0.000 0.291 232 I C 0.697 176.753 176.117 -0.102 0.000 1.019 232 I CA -0.350 60.911 61.300 -0.065 0.000 1.302 232 I CB 1.473 39.443 38.000 -0.050 0.000 1.401 232 I HN 0.448 nan 8.210 nan 0.000 0.485 233 A N 8.097 130.837 122.820 -0.135 0.000 2.301 233 A HA 0.746 5.066 4.320 -0.001 0.000 0.298 233 A C -0.423 177.074 177.584 -0.144 0.000 1.185 233 A CA -0.358 51.612 52.037 -0.112 0.000 0.830 233 A CB 0.303 19.247 19.000 -0.094 0.000 1.112 233 A HN 0.695 nan 8.150 nan 0.000 0.508 234 I N 2.307 122.812 120.570 -0.109 0.000 2.382 234 I HA 0.301 4.471 4.170 -0.001 0.000 0.285 234 I C -0.379 175.688 176.117 -0.084 0.000 1.007 234 I CA 0.002 61.236 61.300 -0.110 0.000 1.142 234 I CB 2.139 40.082 38.000 -0.094 0.000 1.289 234 I HN 0.534 nan 8.210 nan 0.000 0.453 235 T N 7.376 121.880 114.554 -0.083 0.000 2.815 235 T HA 0.386 4.735 4.350 -0.001 0.000 0.289 235 T C -2.627 172.048 174.700 -0.042 0.000 1.000 235 T CA -1.354 60.712 62.100 -0.056 0.000 0.958 235 T CB 1.543 70.382 68.868 -0.048 0.000 0.944 235 T HN 0.304 nan 8.240 nan 0.000 0.442 236 P HA 0.441 nan 4.420 nan 0.000 0.287 236 P C -1.012 176.285 177.300 -0.006 0.000 1.294 236 P CA -0.499 62.590 63.100 -0.019 0.000 0.776 236 P CB 0.938 32.624 31.700 -0.022 0.000 0.889 237 L N 2.369 123.599 121.223 0.012 0.000 2.346 237 L HA 0.592 4.932 4.340 -0.001 0.000 0.274 237 L C 0.823 177.683 176.870 -0.016 0.000 1.007 237 L CA -0.595 54.252 54.840 0.012 0.000 0.818 237 L CB 2.295 44.401 42.059 0.078 0.000 1.284 237 L HN 0.296 nan 8.230 nan 0.000 0.424 238 T N 2.040 116.562 114.554 -0.052 0.000 2.823 238 T HA 0.497 4.847 4.350 -0.001 0.000 0.279 238 T C 0.402 175.015 174.700 -0.145 0.000 0.998 238 T CA -0.480 61.577 62.100 -0.073 0.000 0.994 238 T CB 0.929 69.765 68.868 -0.053 0.000 0.960 238 T HN 0.516 nan 8.240 nan 0.000 0.448 239 L N 3.822 124.945 121.223 -0.167 0.000 2.653 239 L HA 0.323 4.662 4.340 -0.001 0.000 0.231 239 L C 1.009 177.790 176.870 -0.149 0.000 1.153 239 L CA -0.193 54.502 54.840 -0.241 0.000 0.933 239 L CB -0.105 41.790 42.059 -0.275 0.000 1.175 239 L HN 0.554 nan 8.230 nan 0.000 0.473 240 N N 1.163 119.802 118.700 -0.102 0.000 2.605 240 N HA 0.028 4.767 4.740 -0.001 0.000 0.258 240 N C 0.551 176.018 175.510 -0.072 0.000 1.156 240 N CA -0.113 52.895 53.050 -0.071 0.000 1.008 240 N CB 0.643 39.099 38.487 -0.051 0.000 1.354 240 N HN 0.012 nan 8.380 nan 0.000 0.509 241 L N 1.560 122.738 121.223 -0.074 0.000 2.599 241 L HA 0.174 4.514 4.340 -0.001 0.000 0.230 241 L C 0.301 177.143 176.870 -0.047 0.000 1.141 241 L CA 0.193 54.995 54.840 -0.063 0.000 0.877 241 L CB -1.219 40.802 42.059 -0.063 0.000 1.009 241 L HN 0.418 nan 8.230 nan 0.000 0.447 242 N N 0.452 119.125 118.700 -0.044 0.000 2.431 242 N HA 0.092 4.831 4.740 -0.001 0.000 0.265 242 N C 1.233 176.717 175.510 -0.044 0.000 1.184 242 N CA 0.557 53.584 53.050 -0.038 0.000 0.943 242 N CB 1.619 40.086 38.487 -0.034 0.000 1.080 242 N HN 0.101 nan 8.380 nan 0.000 0.477 243 A N 2.989 125.784 122.820 -0.041 0.000 1.969 243 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 243 A C 2.121 179.669 177.584 -0.059 0.000 1.169 243 A CA 1.336 53.344 52.037 -0.048 0.000 0.635 243 A CB -0.549 18.428 19.000 -0.039 0.000 0.810 243 A HN 0.574 nan 8.150 nan 0.000 0.445 244 V N -1.080 118.804 119.914 -0.051 0.000 2.282 244 V HA -0.198 3.922 4.120 -0.001 0.000 0.249 244 V C 1.096 177.142 176.094 -0.079 0.000 1.057 244 V CA 1.883 64.150 62.300 -0.055 0.000 1.032 244 V CB -1.000 30.800 31.823 -0.037 0.000 0.645 244 V HN 0.489 nan 8.190 nan 0.000 0.447 245 D N 0.878 121.236 120.400 -0.070 0.000 2.416 245 D HA 0.448 5.088 4.640 -0.001 0.000 0.240 245 D C 0.878 177.109 176.300 -0.115 0.000 1.250 245 D CA 0.741 54.695 54.000 -0.078 0.000 0.967 245 D CB 1.136 41.908 40.800 -0.047 0.000 1.059 245 D HN 0.462 nan 8.370 nan 0.000 0.512 246 A N 4.351 127.041 122.820 -0.217 0.000 2.014 246 A HA -0.008 4.312 4.320 -0.001 0.000 0.210 246 A C 0.652 178.071 177.584 -0.276 0.000 1.188 246 A CA 0.256 52.119 52.037 -0.289 0.000 0.731 246 A CB 0.123 18.871 19.000 -0.421 0.000 0.858 246 A HN 0.522 nan 8.150 nan 0.000 0.464 247 H N 1.618 120.682 119.070 -0.010 0.000 2.818 247 H HA 0.386 4.942 4.556 -0.001 0.000 0.269 247 H C -0.116 175.207 175.328 -0.009 0.000 1.277 247 H CA -0.183 55.860 56.048 -0.009 0.000 1.290 247 H CB 0.031 29.789 29.762 -0.007 0.000 1.479 247 H HN 0.414 nan 8.280 nan 0.000 0.507 248 R N 1.095 121.638 120.500 0.071 0.000 2.606 248 R HA 0.470 4.809 4.340 -0.001 0.000 0.249 248 R C -0.078 176.244 176.300 0.037 0.000 1.127 248 R CA -0.815 55.307 56.100 0.036 0.000 1.133 248 R CB 1.717 32.021 30.300 0.008 0.000 1.243 248 R HN 0.477 nan 8.270 nan 0.000 0.558 249 E N 0.829 121.042 120.200 0.022 0.000 2.260 249 E HA 0.333 4.682 4.350 -0.001 0.000 0.266 249 E C -1.706 174.900 176.600 0.010 0.000 0.887 249 E CA -0.589 55.821 56.400 0.017 0.000 0.777 249 E CB 1.893 31.603 29.700 0.017 0.000 1.205 249 E HN 0.229 nan 8.360 nan 0.000 0.414 250 V N 3.788 123.707 119.914 0.009 0.000 2.604 250 V HA 0.270 4.390 4.120 -0.001 0.000 0.305 250 V C -0.023 176.076 176.094 0.007 0.000 1.043 250 V CA -0.915 61.389 62.300 0.006 0.000 0.888 250 V CB 1.780 33.604 31.823 0.002 0.000 0.995 250 V HN 0.786 nan 8.190 nan 0.000 0.429 254 S N -0.118 115.604 115.700 0.036 0.000 2.382 254 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 254 S C 1.953 176.556 174.600 0.006 0.000 1.027 254 S CA 1.133 59.377 58.200 0.073 0.000 0.991 254 S CB -0.262 62.998 63.200 0.099 0.000 0.823 254 S HN 0.336 nan 8.310 nan 0.000 0.469 255 L N 1.512 122.722 121.223 -0.022 0.000 2.046 255 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 255 L C 2.482 179.296 176.870 -0.093 0.000 1.077 255 L CA 1.219 56.017 54.840 -0.071 0.000 0.747 255 L CB -0.641 41.392 42.059 -0.044 0.000 0.896 255 L HN 0.320 nan 8.230 nan 0.000 0.432 256 N N -0.103 118.567 118.700 -0.050 0.000 2.166 256 N HA -0.081 4.659 4.740 -0.001 0.000 0.186 256 N C 0.966 176.450 175.510 -0.043 0.000 1.019 256 N CA 0.790 53.816 53.050 -0.040 0.000 0.856 256 N CB -0.102 38.375 38.487 -0.015 0.000 0.993 256 N HN 0.312 nan 8.380 nan 0.000 0.426 260 E N -0.021 120.182 120.200 0.004 0.000 2.110 260 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 260 E C 1.835 178.493 176.600 0.097 0.000 0.988 260 E CA 2.058 58.483 56.400 0.042 0.000 0.804 260 E CB -0.079 29.651 29.700 0.050 0.000 0.745 260 E HN 0.738 nan 8.360 nan 0.000 0.458 261 Y N 0.720 121.007 120.300 -0.022 0.000 2.242 261 Y HA -0.144 4.406 4.550 -0.001 0.000 0.291 261 Y C 1.722 177.629 175.900 0.012 0.000 1.137 261 Y CA 1.188 59.304 58.100 0.028 0.000 1.181 261 Y CB -0.001 38.519 38.460 0.099 0.000 0.989 261 Y HN -0.018 nan 8.280 nan 0.000 0.527 262 I N 0.130 120.716 120.570 0.028 0.000 2.202 262 I HA -0.333 3.836 4.170 -0.001 0.000 0.242 262 I C 1.862 177.935 176.117 -0.074 0.000 1.091 262 I CA 1.432 62.700 61.300 -0.053 0.000 1.368 262 I CB -0.474 37.523 38.000 -0.007 0.000 1.058 262 I HN 0.214 nan 8.210 nan 0.000 0.410 263 N N 1.054 119.732 118.700 -0.036 0.000 2.309 263 N HA -0.087 4.652 4.740 -0.001 0.000 0.182 263 N C 1.816 177.300 175.510 -0.044 0.000 1.018 263 N CA 1.362 54.394 53.050 -0.031 0.000 0.876 263 N CB -0.249 38.231 38.487 -0.013 0.000 0.972 263 N HN 0.357 nan 8.380 nan 0.000 0.434 264 A N 0.544 123.330 122.820 -0.056 0.000 1.898 264 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 264 A C 2.448 179.967 177.584 -0.108 0.000 1.181 264 A CA 1.474 53.475 52.037 -0.060 0.000 0.620 264 A CB -0.598 18.381 19.000 -0.036 0.000 0.819 264 A HN 0.240 nan 8.150 nan 0.000 0.442 265 S N 0.043 115.627 115.700 -0.193 0.000 2.382 265 S HA -0.088 4.382 4.470 -0.001 0.000 0.228 265 S C 1.781 176.311 174.600 -0.117 0.000 1.027 265 S CA 1.378 59.460 58.200 -0.196 0.000 0.991 265 S CB -0.426 62.607 63.200 -0.278 0.000 0.823 265 S HN 0.492 nan 8.310 nan 0.000 0.469 266 L N 0.970 122.139 121.223 -0.090 0.000 2.093 266 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 266 L C 2.493 179.336 176.870 -0.046 0.000 1.085 266 L CA 0.866 55.671 54.840 -0.058 0.000 0.755 266 L CB -0.472 41.566 42.059 -0.035 0.000 0.904 266 L HN 0.272 nan 8.230 nan 0.000 0.435 267 S N -0.322 115.353 115.700 -0.042 0.000 2.357 267 S HA -0.134 4.336 4.470 -0.001 0.000 0.221 267 S C 1.901 176.484 174.600 -0.027 0.000 1.031 267 S CA 0.995 59.178 58.200 -0.028 0.000 0.982 267 S CB -0.054 63.133 63.200 -0.021 0.000 0.853 267 S HN 0.328 nan 8.310 nan 0.000 0.458 268 K N 0.795 121.174 120.400 -0.035 0.000 2.063 268 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 268 K C 2.130 178.714 176.600 -0.026 0.000 1.048 268 K CA 1.143 57.415 56.287 -0.025 0.000 0.928 268 K CB -0.407 32.072 32.500 -0.036 0.000 0.713 268 K HN 0.185 nan 8.250 nan 0.000 0.442 269 L N 1.018 122.213 121.223 -0.046 0.000 2.017 269 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 269 L C 2.194 179.033 176.870 -0.053 0.000 1.073 269 L CA 1.850 56.658 54.840 -0.054 0.000 0.745 269 L CB -0.602 41.416 42.059 -0.068 0.000 0.894 269 L HN 0.112 nan 8.230 nan 0.000 0.432 270 A N -0.698 122.097 122.820 -0.042 0.000 2.067 270 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 270 A C 2.375 179.938 177.584 -0.035 0.000 1.158 270 A CA 1.487 53.502 52.037 -0.037 0.000 0.661 270 A CB -0.968 18.016 19.000 -0.026 0.000 0.801 270 A HN 0.604 nan 8.150 nan 0.000 0.452 271 A N 0.135 122.941 122.820 -0.023 0.000 1.841 271 A HA 0.209 4.528 4.320 -0.001 0.000 0.214 271 A C 2.549 180.119 177.584 -0.023 0.000 1.195 271 A CA 1.966 54.003 52.037 -0.001 0.000 0.611 271 A CB -1.253 17.763 19.000 0.026 0.000 0.835 271 A HN 1.046 nan 8.150 nan 0.000 0.443 272 A N -0.392 122.402 122.820 -0.042 0.000 1.892 272 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 272 A C 1.994 179.279 177.584 -0.499 0.000 1.188 272 A CA 1.738 53.616 52.037 -0.264 0.000 0.631 272 A CB -0.691 18.259 19.000 -0.082 0.000 0.822 272 A HN 0.411 nan 8.150 nan 0.000 0.447 273 L N -0.104 120.993 121.223 -0.211 0.000 2.351 273 L HA -0.186 4.154 4.340 -0.001 0.000 0.220 273 L C 2.259 179.110 176.870 -0.031 0.000 1.127 273 L CA 1.837 56.613 54.840 -0.108 0.000 0.786 273 L CB -1.258 40.778 42.059 -0.038 0.000 0.914 273 L HN 0.589 nan 8.230 nan 0.000 0.443 274 E N -1.042 119.111 120.200 -0.080 0.000 2.065 274 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 274 E C 1.903 178.508 176.600 0.009 0.000 0.960 274 E CA 0.768 57.166 56.400 -0.003 0.000 0.824 274 E CB -0.310 29.379 29.700 -0.018 0.000 0.793 274 E HN 0.605 nan 8.360 nan 0.000 0.459 275 H N 0.675 119.746 119.070 0.003 0.000 2.466 275 H HA -0.177 4.378 4.556 -0.001 0.000 0.297 275 H C 1.949 177.336 175.328 0.098 0.000 1.113 275 H CA 2.023 58.052 56.048 -0.031 0.000 1.273 275 H CB -0.505 29.239 29.762 -0.029 0.000 1.371 275 H HN 0.221 nan 8.280 nan 0.000 0.528 276 H N 0.479 119.478 119.070 -0.119 0.000 2.287 276 H HA -0.051 4.505 4.556 -0.001 0.000 0.309 276 H C 0.943 176.262 175.328 -0.015 0.000 1.059 276 H CA 1.320 57.358 56.048 -0.017 0.000 1.357 276 H CB -0.290 29.318 29.762 -0.257 0.000 1.409 276 H HN 0.509 nan 8.280 nan 0.000 0.515 277 H N 0.910 120.139 119.070 0.263 0.000 2.689 277 H HA -0.024 4.532 4.556 -0.001 0.000 0.290 277 H C 0.496 175.923 175.328 0.165 0.000 1.089 277 H CA 0.108 56.271 56.048 0.192 0.000 1.194 277 H CB -0.999 28.832 29.762 0.115 0.000 1.289 277 H HN 0.525 nan 8.280 nan 0.000 0.616 278 H N 0.000 119.141 119.070 0.118 0.000 2.539 278 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 278 H CA 0.000 56.097 56.048 0.082 0.000 1.023 278 H CB 0.000 29.806 29.762 0.074 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496