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 1vfw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNK GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKPR DATA SEQUENCE TVAATXXXXT SSRSHAVFNI IFTQKRHDAE TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RXXXXXXXXX XXXXGANINK SLTTLGKVIS ALAEMXXXXX XXXXXXXXDF DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAKQ DATA SEQUENCE IRNTVSVNH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.564 177.584 -0.034 0.000 1.274 4 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 4 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 5 S N 0.530 116.221 115.700 -0.014 0.000 2.585 5 S HA 0.415 4.880 4.470 -0.008 0.000 0.273 5 S C 0.663 175.280 174.600 0.028 0.000 1.339 5 S CA -0.443 57.765 58.200 0.012 0.000 1.028 5 S CB 1.186 64.394 63.200 0.014 0.000 0.906 5 S HN 0.893 nan 8.310 nan 0.000 0.528 6 V N 4.124 124.071 119.914 0.056 0.000 2.479 6 V HA 0.082 4.197 4.120 -0.008 0.000 0.281 6 V C 0.727 176.872 176.094 0.085 0.000 1.031 6 V CA 0.027 62.379 62.300 0.086 0.000 1.038 6 V CB 0.061 31.959 31.823 0.126 0.000 0.981 6 V HN 0.630 nan 8.190 nan 0.000 0.478 7 K N 3.647 124.107 120.400 0.101 0.000 2.270 7 K HA 0.513 4.828 4.320 -0.008 0.000 0.276 7 K C -0.659 176.014 176.600 0.123 0.000 1.023 7 K CA -0.255 56.107 56.287 0.125 0.000 0.955 7 K CB 1.818 34.461 32.500 0.239 0.000 0.975 7 K HN 0.430 nan 8.250 nan 0.000 0.471 8 V N 1.676 121.654 119.914 0.106 0.000 2.577 8 V HA 0.496 4.611 4.120 -0.008 0.000 0.303 8 V C -0.632 175.491 176.094 0.048 0.000 1.042 8 V CA -0.888 61.439 62.300 0.045 0.000 0.872 8 V CB 1.801 33.647 31.823 0.039 0.000 0.998 8 V HN 0.903 nan 8.190 nan 0.000 0.423 9 A N 4.346 127.170 122.820 0.006 0.000 2.380 9 A HA 0.992 5.307 4.320 -0.008 0.000 0.315 9 A C -0.730 176.726 177.584 -0.213 0.000 1.101 9 A CA -0.623 51.408 52.037 -0.010 0.000 0.771 9 A CB 2.051 21.141 19.000 0.151 0.000 1.287 9 A HN 1.452 nan 8.150 nan 0.000 0.436 10 V N -0.798 118.972 119.914 -0.239 0.000 2.735 10 V HA 0.901 5.016 4.120 -0.008 0.000 0.310 10 V C -0.476 175.608 176.094 -0.017 0.000 1.061 10 V CA -0.884 61.288 62.300 -0.215 0.000 0.913 10 V CB 1.628 33.248 31.823 -0.338 0.000 1.005 10 V HN 1.062 nan 8.190 nan 0.000 0.428 11 R N 2.318 122.831 120.500 0.022 0.000 2.538 11 R HA 0.763 5.098 4.340 -0.008 0.000 0.292 11 R C -2.139 174.145 176.300 -0.027 0.000 1.008 11 R CA -0.542 55.606 56.100 0.079 0.000 0.896 11 R CB 2.388 32.762 30.300 0.124 0.000 1.187 11 R HN 0.824 nan 8.270 nan 0.000 0.440 12 V N 5.856 125.722 119.914 -0.079 0.000 2.398 12 V HA 0.488 4.603 4.120 -0.008 0.000 0.286 12 V C -0.074 175.862 176.094 -0.263 0.000 1.026 12 V CA -0.563 61.628 62.300 -0.182 0.000 0.868 12 V CB 1.252 32.930 31.823 -0.241 0.000 0.982 12 V HN 0.881 nan 8.190 nan 0.000 0.443 13 R N 6.559 126.931 120.500 -0.214 0.000 2.527 13 R HA 0.708 5.044 4.340 -0.008 0.000 0.243 13 R C -2.627 173.566 176.300 -0.178 0.000 1.206 13 R CA -1.748 54.225 56.100 -0.211 0.000 1.134 13 R CB 0.079 30.267 30.300 -0.186 0.000 1.347 13 R HN 0.402 nan 8.270 nan 0.000 0.580 14 P HA 0.147 nan 4.420 nan 0.000 0.278 14 P C -0.866 176.366 177.300 -0.114 0.000 1.266 14 P CA -0.462 62.505 63.100 -0.222 0.000 0.807 14 P CB 0.300 31.869 31.700 -0.218 0.000 1.094 15 F N 0.703 120.676 119.950 0.038 0.000 2.545 15 F HA 0.113 4.633 4.527 -0.012 0.000 0.348 15 F C 1.495 177.289 175.800 -0.010 0.000 1.163 15 F CA 0.727 58.758 58.000 0.053 0.000 1.331 15 F CB -0.295 38.745 39.000 0.067 0.000 1.138 15 F HN 0.336 nan 8.300 nan 0.000 0.602 16 N N -1.032 117.792 118.700 0.207 0.000 2.518 16 N HA 0.231 4.966 4.740 -0.008 0.000 0.284 16 N C 0.548 176.104 175.510 0.077 0.000 1.230 16 N CA -0.386 52.719 53.050 0.091 0.000 0.941 16 N CB 0.520 39.038 38.487 0.052 0.000 1.219 16 N HN 0.414 nan 8.380 nan 0.000 0.560 17 S N -0.712 115.011 115.700 0.039 0.000 2.383 17 S HA -0.214 4.251 4.470 -0.008 0.000 0.229 17 S C 1.691 176.299 174.600 0.013 0.000 1.030 17 S CA 1.355 59.567 58.200 0.021 0.000 1.002 17 S CB -0.372 62.835 63.200 0.011 0.000 0.829 17 S HN 0.612 nan 8.310 nan 0.000 0.467 18 R N 0.359 120.871 120.500 0.020 0.000 2.096 18 R HA -0.083 4.252 4.340 -0.008 0.000 0.235 18 R C 2.135 178.439 176.300 0.007 0.000 1.127 18 R CA 1.849 57.958 56.100 0.014 0.000 0.968 18 R CB -0.221 30.091 30.300 0.020 0.000 0.861 18 R HN 0.553 nan 8.270 nan 0.000 0.440 19 E N -0.077 120.138 120.200 0.025 0.000 2.046 19 E HA -0.135 4.210 4.350 -0.008 0.000 0.190 19 E C 2.125 178.653 176.600 -0.119 0.000 0.982 19 E CA 1.395 57.794 56.400 -0.002 0.000 0.800 19 E CB -0.041 29.737 29.700 0.129 0.000 0.756 19 E HN 0.327 nan 8.360 nan 0.000 0.449 20 M N 0.592 120.130 119.600 -0.103 0.000 2.159 20 M HA -0.145 4.330 4.480 -0.008 0.000 0.263 20 M C 2.257 178.491 176.300 -0.110 0.000 1.063 20 M CA 1.099 56.302 55.300 -0.161 0.000 1.110 20 M CB -0.093 32.464 32.600 -0.072 0.000 1.374 20 M HN -0.015 nan 8.290 nan 0.000 0.411 21 S N -0.141 115.522 115.700 -0.061 0.000 2.442 21 S HA -0.072 4.393 4.470 -0.008 0.000 0.236 21 S C 1.568 176.139 174.600 -0.048 0.000 1.007 21 S CA 1.009 59.183 58.200 -0.044 0.000 0.965 21 S CB -0.270 62.916 63.200 -0.024 0.000 0.773 21 S HN 0.431 nan 8.310 nan 0.000 0.504 22 R N 0.858 121.322 120.500 -0.061 0.000 2.468 22 R HA 0.119 4.454 4.340 -0.008 0.000 0.280 22 R C -0.718 175.534 176.300 -0.079 0.000 0.963 22 R CA -0.027 56.041 56.100 -0.053 0.000 1.083 22 R CB 0.187 30.466 30.300 -0.034 0.000 1.200 22 R HN 0.171 nan 8.270 nan 0.000 0.541 23 D N 1.039 121.369 120.400 -0.116 0.000 2.686 23 D HA -0.144 4.491 4.640 -0.008 0.000 0.235 23 D C -0.807 175.389 176.300 -0.173 0.000 1.160 23 D CA 0.998 54.912 54.000 -0.143 0.000 0.645 23 D CB -1.016 39.734 40.800 -0.082 0.000 1.039 23 D HN 0.126 nan 8.370 nan 0.000 0.423 24 S N 0.249 115.794 115.700 -0.258 0.000 2.572 24 S HA 0.158 4.623 4.470 -0.008 0.000 0.279 24 S C 0.882 175.334 174.600 -0.247 0.000 1.341 24 S CA -0.177 57.899 58.200 -0.207 0.000 1.043 24 S CB 1.770 64.879 63.200 -0.150 0.000 0.887 24 S HN 0.092 nan 8.310 nan 0.000 0.516 25 K N 0.579 120.983 120.400 0.007 0.000 2.123 25 K HA 0.351 4.666 4.320 -0.008 0.000 0.248 25 K C -0.537 176.266 176.600 0.338 0.000 0.969 25 K CA -0.618 55.756 56.287 0.144 0.000 0.882 25 K CB 1.488 34.051 32.500 0.104 0.000 1.080 25 K HN 0.637 nan 8.250 nan 0.000 0.441 26 C N 3.823 123.373 119.300 0.417 0.000 2.373 26 C HA 0.321 4.776 4.460 -0.008 0.000 0.354 26 C C 1.541 176.629 174.990 0.162 0.000 1.249 26 C CA -0.573 58.593 59.018 0.246 0.000 1.784 26 C CB -1.828 25.962 27.740 0.083 0.000 2.408 26 C HN 0.826 nan 8.230 nan 0.000 0.542 27 I N 4.431 125.085 120.570 0.140 0.000 3.904 27 I HA 0.429 4.594 4.170 -0.008 0.000 0.333 27 I C -0.342 175.861 176.117 0.145 0.000 1.361 27 I CA 0.107 61.498 61.300 0.153 0.000 1.116 27 I CB -0.334 37.786 38.000 0.200 0.000 1.028 27 I HN 0.292 nan 8.210 nan 0.000 0.398 28 I N 2.164 122.803 120.570 0.116 0.000 2.404 28 I HA 0.442 4.607 4.170 -0.008 0.000 0.293 28 I C -0.393 175.865 176.117 0.234 0.000 0.992 28 I CA -0.185 61.204 61.300 0.148 0.000 1.149 28 I CB 1.551 39.606 38.000 0.093 0.000 1.315 28 I HN 0.320 nan 8.210 nan 0.000 0.446 29 Q N 6.603 126.514 119.800 0.186 0.000 2.323 29 Q HA 0.658 4.993 4.340 -0.008 0.000 0.271 29 Q C -1.759 174.281 176.000 0.066 0.000 1.048 29 Q CA -0.626 55.227 55.803 0.084 0.000 0.792 29 Q CB 2.445 31.202 28.738 0.033 0.000 1.280 29 Q HN 0.607 nan 8.270 nan 0.000 0.441 30 M N 1.990 121.555 119.600 -0.058 0.000 2.393 30 M HA 0.453 4.928 4.480 -0.008 0.000 0.316 30 M C -1.069 175.168 176.300 -0.105 0.000 1.087 30 M CA -0.696 54.602 55.300 -0.003 0.000 0.937 30 M CB 2.497 35.193 32.600 0.160 0.000 1.668 30 M HN 0.541 nan 8.290 nan 0.000 0.438 31 S N 1.806 117.482 115.700 -0.040 0.000 2.737 31 S HA 0.684 5.149 4.470 -0.008 0.000 0.269 31 S C 0.110 174.695 174.600 -0.024 0.000 1.150 31 S CA 0.496 58.664 58.200 -0.053 0.000 1.077 31 S CB 0.841 64.008 63.200 -0.055 0.000 1.075 31 S HN 1.134 nan 8.310 nan 0.000 0.476 32 G N 3.997 112.786 108.800 -0.020 0.000 2.557 32 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.292 32 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.292 32 G C 0.912 175.811 174.900 -0.003 0.000 1.162 32 G CA 0.942 46.035 45.100 -0.012 0.000 0.964 32 G HN 1.861 nan 8.290 nan 0.000 0.541 33 S N -0.591 115.101 115.700 -0.013 0.000 2.554 33 S HA 0.504 4.969 4.470 -0.008 0.000 0.226 33 S C 0.655 175.262 174.600 0.012 0.000 0.980 33 S CA 1.148 59.343 58.200 -0.010 0.000 0.939 33 S CB 0.546 63.717 63.200 -0.047 0.000 0.832 33 S HN 0.922 nan 8.310 nan 0.000 0.486 34 T N 2.725 117.284 114.554 0.008 0.000 2.882 34 T HA 0.523 4.868 4.350 -0.008 0.000 0.287 34 T C -0.588 174.164 174.700 0.087 0.000 0.992 34 T CA -0.035 62.075 62.100 0.016 0.000 1.076 34 T CB 1.506 70.367 68.868 -0.012 0.000 0.961 34 T HN 0.168 nan 8.240 nan 0.000 0.490 35 T N 3.133 117.775 114.554 0.147 0.000 2.809 35 T HA 0.502 4.848 4.350 -0.008 0.000 0.284 35 T C -0.308 174.531 174.700 0.232 0.000 0.992 35 T CA -0.520 61.710 62.100 0.217 0.000 0.957 35 T CB 1.233 70.299 68.868 0.330 0.000 0.942 35 T HN 0.523 nan 8.240 nan 0.000 0.439 36 T N 3.854 118.515 114.554 0.178 0.000 2.829 36 T HA 0.662 5.007 4.350 -0.008 0.000 0.280 36 T C -0.569 174.245 174.700 0.190 0.000 0.999 36 T CA -0.529 61.677 62.100 0.178 0.000 0.983 36 T CB 1.136 70.065 68.868 0.102 0.000 0.968 36 T HN 0.550 nan 8.240 nan 0.000 0.446 37 I N 2.910 123.618 120.570 0.230 0.000 2.509 37 I HA 0.671 4.836 4.170 -0.008 0.000 0.293 37 I C -0.869 175.411 176.117 0.271 0.000 1.020 37 I CA -0.858 60.578 61.300 0.226 0.000 1.088 37 I CB 1.219 39.333 38.000 0.190 0.000 1.267 37 I HN 0.332 nan 8.210 nan 0.000 0.430 38 V N 6.913 126.983 119.914 0.259 0.000 2.617 38 V HA 0.356 4.471 4.120 -0.008 0.000 0.298 38 V C -0.085 176.144 176.094 0.225 0.000 1.048 38 V CA -0.620 61.804 62.300 0.206 0.000 0.964 38 V CB 1.776 33.673 31.823 0.123 0.000 1.004 38 V HN 0.743 nan 8.190 nan 0.000 0.466 39 N N 6.381 125.071 118.700 -0.017 0.000 2.462 39 N HA 0.325 5.060 4.740 -0.008 0.000 0.242 39 N C -1.641 173.682 175.510 -0.312 0.000 1.010 39 N CA -1.957 50.763 53.050 -0.550 0.000 0.939 39 N CB 1.844 40.025 38.487 -0.510 0.000 1.127 39 N HN 0.352 nan 8.380 nan 0.000 0.509 40 P HA -0.054 nan 4.420 nan 0.000 0.230 40 P C 0.656 177.882 177.300 -0.123 0.000 1.158 40 P CA 0.845 63.878 63.100 -0.113 0.000 0.769 40 P CB 0.694 32.372 31.700 -0.037 0.000 0.807 41 K N -0.699 119.579 120.400 -0.204 0.000 2.211 41 K HA 0.054 4.369 4.320 -0.008 0.000 0.201 41 K C 0.727 177.261 176.600 -0.110 0.000 1.052 41 K CA 0.764 56.968 56.287 -0.138 0.000 0.973 41 K CB 0.333 32.741 32.500 -0.154 0.000 0.766 41 K HN 0.113 nan 8.250 nan 0.000 0.466 42 Q N -0.021 119.695 119.800 -0.141 0.000 3.122 42 Q HA 0.186 4.521 4.340 -0.008 0.000 0.282 42 Q C -2.366 173.591 176.000 -0.072 0.000 0.947 42 Q CA -1.646 54.105 55.803 -0.086 0.000 0.812 42 Q CB 1.378 30.070 28.738 -0.076 0.000 1.333 42 Q HN 0.003 nan 8.270 nan 0.000 0.430 43 P HA -0.184 nan 4.420 nan 0.000 0.217 43 P C 0.695 177.986 177.300 -0.015 0.000 1.151 43 P CA 1.509 64.591 63.100 -0.030 0.000 0.849 43 P CB 0.402 32.090 31.700 -0.019 0.000 0.787 44 K N -1.094 119.297 120.400 -0.015 0.000 2.444 44 K HA 0.048 4.363 4.320 -0.008 0.000 0.193 44 K C 0.679 177.276 176.600 -0.004 0.000 1.024 44 K CA 0.095 56.378 56.287 -0.007 0.000 1.077 44 K CB -0.008 32.488 32.500 -0.006 0.000 0.833 44 K HN 0.251 nan 8.250 nan 0.000 0.517 45 E N 1.335 121.531 120.200 -0.007 0.000 2.390 45 E HA 0.022 4.367 4.350 -0.008 0.000 0.261 45 E C -0.638 175.970 176.600 0.012 0.000 1.076 45 E CA -0.042 56.359 56.400 0.002 0.000 0.905 45 E CB 0.767 30.467 29.700 0.000 0.000 0.984 45 E HN 0.020 nan 8.360 nan 0.000 0.427 46 T N 3.905 118.468 114.554 0.015 0.000 2.870 46 T HA 0.210 4.555 4.350 -0.008 0.000 0.300 46 T C -2.166 172.556 174.700 0.038 0.000 0.989 46 T CA -1.369 60.742 62.100 0.017 0.000 1.139 46 T CB 0.504 69.375 68.868 0.005 0.000 0.920 46 T HN 0.282 nan 8.240 nan 0.000 0.537 47 P HA 0.171 nan 4.420 nan 0.000 0.267 47 P C -0.369 176.975 177.300 0.073 0.000 1.200 47 P CA -0.352 62.798 63.100 0.083 0.000 0.772 47 P CB 0.441 32.186 31.700 0.075 0.000 0.855 48 K N 1.647 122.127 120.400 0.133 0.000 2.253 48 K HA 0.411 4.726 4.320 -0.008 0.000 0.277 48 K C -0.310 176.356 176.600 0.110 0.000 1.053 48 K CA -0.322 56.017 56.287 0.085 0.000 0.892 48 K CB 0.891 33.512 32.500 0.202 0.000 1.102 48 K HN 0.354 nan 8.250 nan 0.000 0.469 49 S N 2.549 118.183 115.700 -0.109 0.000 2.565 49 S HA 0.584 5.049 4.470 -0.008 0.000 0.290 49 S C -0.740 173.656 174.600 -0.340 0.000 1.150 49 S CA -0.662 57.506 58.200 -0.053 0.000 1.058 49 S CB 0.498 63.657 63.200 -0.068 0.000 1.032 49 S HN 0.329 nan 8.310 nan 0.000 0.510 50 F N 0.824 120.687 119.950 -0.145 0.000 2.565 50 F HA 0.499 5.022 4.527 -0.008 0.000 0.313 50 F C 0.399 175.856 175.800 -0.572 0.000 1.091 50 F CA -0.799 56.975 58.000 -0.377 0.000 0.915 50 F CB 1.895 40.665 39.000 -0.383 0.000 1.208 50 F HN 0.491 nan 8.300 nan 0.000 0.453 51 S N 2.829 118.198 115.700 -0.552 0.000 2.442 51 S HA 0.791 5.256 4.470 -0.008 0.000 0.297 51 S C -1.284 172.901 174.600 -0.692 0.000 1.131 51 S CA -0.233 57.693 58.200 -0.457 0.000 1.092 51 S CB 0.132 63.175 63.200 -0.262 0.000 0.998 51 S HN 0.399 nan 8.310 nan 0.000 0.478 52 F N 1.623 121.557 119.950 -0.027 0.000 2.613 52 F HA 0.439 4.961 4.527 -0.008 0.000 0.314 52 F C 1.141 176.825 175.800 -0.194 0.000 1.075 52 F CA -1.292 56.661 58.000 -0.079 0.000 0.945 52 F CB 1.344 40.312 39.000 -0.053 0.000 1.310 52 F HN 0.509 nan 8.300 nan 0.000 0.467 53 D N 0.337 120.688 120.400 -0.082 0.000 2.144 53 D HA -0.158 4.477 4.640 -0.008 0.000 0.199 53 D C -0.527 175.250 176.300 -0.871 0.000 0.984 53 D CA 2.041 55.714 54.000 -0.546 0.000 0.834 53 D CB 0.063 40.411 40.800 -0.753 0.000 0.955 53 D HN 0.286 nan 8.370 nan 0.000 0.465 54 Y N -0.642 119.603 120.300 -0.092 0.000 2.421 54 Y HA 0.353 4.898 4.550 -0.008 0.000 0.339 54 Y C -0.423 175.219 175.900 -0.430 0.000 0.996 54 Y CA -0.899 56.993 58.100 -0.347 0.000 1.046 54 Y CB 2.132 40.271 38.460 -0.536 0.000 1.226 54 Y HN -0.399 nan 8.280 nan 0.000 0.445 55 S N 2.819 118.342 115.700 -0.295 0.000 2.640 55 S HA 0.462 4.927 4.470 -0.008 0.000 0.320 55 S C -1.608 172.897 174.600 -0.160 0.000 1.097 55 S CA -0.687 57.424 58.200 -0.149 0.000 1.092 55 S CB -0.016 63.206 63.200 0.037 0.000 0.988 55 S HN 0.407 nan 8.310 nan 0.000 0.470 56 Y N 2.136 122.498 120.300 0.103 0.000 2.434 56 Y HA 0.262 4.809 4.550 -0.006 0.000 0.341 56 Y C -0.108 175.823 175.900 0.052 0.000 0.965 56 Y CA -1.302 56.829 58.100 0.052 0.000 1.205 56 Y CB 0.567 39.011 38.460 -0.027 0.000 1.121 56 Y HN 0.712 nan 8.280 nan 0.000 0.507 57 W N 4.910 126.249 121.300 0.066 0.000 2.433 57 W HA 0.289 4.945 4.660 -0.006 0.000 0.331 57 W C -0.742 175.697 176.519 -0.134 0.000 1.110 57 W CA -0.080 57.267 57.345 0.004 0.000 1.450 57 W CB 0.994 30.476 29.460 0.036 0.000 1.348 57 W HN 0.436 nan 8.180 nan 0.000 0.415 58 S N 3.486 118.824 115.700 -0.604 0.000 2.741 58 S HA -0.064 4.401 4.470 -0.008 0.000 0.247 58 S C 0.750 175.118 174.600 -0.388 0.000 1.050 58 S CA -0.285 57.496 58.200 -0.698 0.000 1.025 58 S CB -0.258 62.624 63.200 -0.529 0.000 0.897 58 S HN 0.634 nan 8.310 nan 0.000 0.508 59 H N 2.429 120.945 119.070 -0.924 0.000 2.428 59 H HA 0.005 4.558 4.556 -0.004 0.000 0.296 59 H C 1.816 176.944 175.328 -0.334 0.000 1.062 59 H CA 2.056 57.642 56.048 -0.769 0.000 1.350 59 H CB 0.041 29.034 29.762 -1.282 0.000 1.403 59 H HN 0.473 nan 8.280 nan 0.000 0.533 60 T N -2.203 112.252 114.554 -0.166 0.000 3.685 60 T HA 0.370 4.715 4.350 -0.008 0.000 0.215 60 T C 0.694 175.277 174.700 -0.195 0.000 0.797 60 T CA 0.035 62.078 62.100 -0.095 0.000 1.962 60 T CB -0.096 68.853 68.868 0.135 0.000 2.541 60 T HN 0.333 nan 8.240 nan 0.000 0.359 61 S N 0.027 115.502 115.700 -0.374 0.000 2.651 61 S HA 0.545 5.010 4.470 -0.008 0.000 0.279 61 S C -2.705 171.267 174.600 -1.046 0.000 1.148 61 S CA -1.340 56.382 58.200 -0.797 0.000 0.837 61 S CB 1.308 64.288 63.200 -0.367 0.000 1.138 61 S HN 0.256 nan 8.310 nan 0.000 0.478 62 P HA 0.088 nan 4.420 nan 0.000 0.228 62 P C 0.653 177.872 177.300 -0.134 0.000 1.151 62 P CA 0.830 63.691 63.100 -0.398 0.000 0.770 62 P CB 0.053 31.625 31.700 -0.214 0.000 0.786 63 E N -0.800 119.311 120.200 -0.149 0.000 2.482 63 E HA -0.053 4.292 4.350 -0.008 0.000 0.196 63 E C 0.355 176.953 176.600 -0.004 0.000 1.047 63 E CA 0.394 56.761 56.400 -0.056 0.000 0.869 63 E CB -0.709 28.956 29.700 -0.059 0.000 0.836 63 E HN 0.179 nan 8.360 nan 0.000 0.520 64 D N -0.337 120.074 120.400 0.018 0.000 2.249 64 D HA 0.023 4.658 4.640 -0.008 0.000 0.246 64 D C 1.208 177.605 176.300 0.161 0.000 1.114 64 D CA -0.338 53.730 54.000 0.113 0.000 0.854 64 D CB 0.722 41.639 40.800 0.196 0.000 1.132 64 D HN -0.178 nan 8.370 nan 0.000 0.461 65 I N 3.025 123.672 120.570 0.128 0.000 2.361 65 I HA -0.207 3.958 4.170 -0.008 0.000 0.251 65 I C 1.324 177.535 176.117 0.158 0.000 1.133 65 I CA 0.824 62.196 61.300 0.119 0.000 1.413 65 I CB -0.750 37.298 38.000 0.080 0.000 1.073 65 I HN 0.469 nan 8.210 nan 0.000 0.424 66 N N -0.087 118.728 118.700 0.192 0.000 2.314 66 N HA -0.047 4.688 4.740 -0.008 0.000 0.200 66 N C 0.212 175.945 175.510 0.372 0.000 1.135 66 N CA -0.006 53.174 53.050 0.216 0.000 0.835 66 N CB 0.011 38.568 38.487 0.116 0.000 0.989 66 N HN 0.321 nan 8.380 nan 0.000 0.478 67 Y N 1.537 121.981 120.300 0.239 0.000 2.346 67 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 67 Y C -0.006 175.991 175.900 0.161 0.000 1.178 67 Y CA -0.921 57.310 58.100 0.219 0.000 1.331 67 Y CB 0.733 39.265 38.460 0.121 0.000 1.253 67 Y HN -0.007 nan 8.280 nan 0.000 0.529 68 A N 5.193 127.723 122.820 -0.483 0.000 2.253 68 A HA 0.515 4.830 4.320 -0.008 0.000 0.316 68 A C -0.276 177.038 177.584 -0.450 0.000 1.327 68 A CA -0.227 51.635 52.037 -0.291 0.000 0.917 68 A CB -0.225 18.700 19.000 -0.125 0.000 1.162 68 A HN 0.815 nan 8.150 nan 0.000 0.535 69 S N 2.401 118.053 115.700 -0.080 0.000 2.681 69 S HA 0.254 4.719 4.470 -0.008 0.000 0.270 69 S C 0.811 175.388 174.600 -0.039 0.000 1.209 69 S CA -0.514 57.731 58.200 0.075 0.000 0.988 69 S CB 0.654 63.956 63.200 0.170 0.000 1.006 69 S HN 0.637 nan 8.310 nan 0.000 0.558 70 Q N 0.748 120.559 119.800 0.017 0.000 2.030 70 Q HA -0.154 4.181 4.340 -0.008 0.000 0.204 70 Q C 2.002 177.968 176.000 -0.057 0.000 0.986 70 Q CA 1.864 57.628 55.803 -0.065 0.000 0.843 70 Q CB -0.750 27.927 28.738 -0.101 0.000 0.904 70 Q HN 0.780 nan 8.270 nan 0.000 0.420 71 K N 0.968 121.358 120.400 -0.017 0.000 2.044 71 K HA -0.177 4.138 4.320 -0.008 0.000 0.210 71 K C 2.122 178.732 176.600 0.017 0.000 1.049 71 K CA 1.610 57.909 56.287 0.020 0.000 0.927 71 K CB -0.120 32.391 32.500 0.017 0.000 0.713 71 K HN 0.222 nan 8.250 nan 0.000 0.443 72 Q N -0.712 119.071 119.800 -0.027 0.000 2.119 72 Q HA -0.106 4.229 4.340 -0.008 0.000 0.201 72 Q C 2.026 177.927 176.000 -0.166 0.000 0.972 72 Q CA 1.322 57.093 55.803 -0.054 0.000 0.847 72 Q CB 0.044 28.770 28.738 -0.020 0.000 0.903 72 Q HN 0.101 nan 8.270 nan 0.000 0.433 73 V N 0.095 119.814 119.914 -0.325 0.000 2.307 73 V HA -0.273 3.842 4.120 -0.008 0.000 0.245 73 V C 1.882 177.789 176.094 -0.312 0.000 1.045 73 V CA 1.883 63.811 62.300 -0.621 0.000 1.024 73 V CB -0.575 30.830 31.823 -0.697 0.000 0.651 73 V HN 0.405 nan 8.190 nan 0.000 0.449 74 Y N 1.549 121.705 120.300 -0.239 0.000 2.089 74 Y HA -0.236 4.309 4.550 -0.008 0.000 0.282 74 Y C 2.637 178.460 175.900 -0.128 0.000 1.139 74 Y CA 1.795 59.795 58.100 -0.166 0.000 1.123 74 Y CB -0.449 37.927 38.460 -0.140 0.000 0.980 74 Y HN 0.064 nan 8.280 nan 0.000 0.493 75 R N 0.239 120.570 120.500 -0.281 0.000 2.371 75 R HA -0.172 4.163 4.340 -0.008 0.000 0.226 75 R C 1.277 177.418 176.300 -0.265 0.000 1.132 75 R CA 1.229 57.160 56.100 -0.282 0.000 1.027 75 R CB -0.281 29.980 30.300 -0.064 0.000 0.848 75 R HN 0.480 nan 8.270 nan 0.000 0.479 76 D N 0.004 120.250 120.400 -0.256 0.000 2.844 76 D HA 0.009 4.644 4.640 -0.008 0.000 0.271 76 D C 1.465 177.591 176.300 -0.290 0.000 1.386 76 D CA 0.303 54.197 54.000 -0.177 0.000 1.053 76 D CB -0.001 40.778 40.800 -0.035 0.000 1.107 76 D HN 0.021 nan 8.370 nan 0.000 0.395 77 I N 0.140 120.466 120.570 -0.406 0.000 2.716 77 I HA 0.072 4.237 4.170 -0.008 0.000 0.259 77 I C 1.934 177.868 176.117 -0.305 0.000 1.172 77 I CA 0.967 61.999 61.300 -0.447 0.000 1.478 77 I CB -0.076 37.574 38.000 -0.584 0.000 1.104 77 I HN 0.126 nan 8.210 nan 0.000 0.439 78 G N 0.375 108.926 108.800 -0.416 0.000 2.404 78 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.215 78 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.215 78 G C 1.442 175.999 174.900 -0.572 0.000 1.174 78 G CA 0.591 45.374 45.100 -0.529 0.000 0.780 78 G HN 0.442 nan 8.290 nan 0.000 0.537 79 E N 0.078 119.862 120.200 -0.695 0.000 2.208 79 E HA -0.058 4.287 4.350 -0.008 0.000 0.193 79 E C 2.231 178.704 176.600 -0.211 0.000 0.988 79 E CA 0.609 56.781 56.400 -0.379 0.000 0.828 79 E CB -0.032 29.473 29.700 -0.325 0.000 0.763 79 E HN 0.637 nan 8.360 nan 0.000 0.478 80 E N 0.560 120.630 120.200 -0.218 0.000 2.077 80 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 80 E C 1.899 178.378 176.600 -0.202 0.000 0.989 80 E CA 1.078 57.363 56.400 -0.191 0.000 0.800 80 E CB 0.184 29.817 29.700 -0.111 0.000 0.746 80 E HN 0.108 nan 8.360 nan 0.000 0.452 81 M N 0.169 119.734 119.600 -0.058 0.000 2.288 81 M HA -0.035 4.440 4.480 -0.008 0.000 0.266 81 M C 2.309 178.683 176.300 0.123 0.000 1.072 81 M CA 0.624 55.981 55.300 0.096 0.000 1.132 81 M CB -0.928 31.736 32.600 0.108 0.000 1.386 81 M HN 0.216 nan 8.290 nan 0.000 0.432 82 L N 0.900 122.173 121.223 0.083 0.000 2.131 82 L HA -0.163 4.172 4.340 -0.008 0.000 0.210 82 L C 2.427 179.473 176.870 0.293 0.000 1.092 82 L CA 1.865 56.812 54.840 0.179 0.000 0.759 82 L CB -0.795 41.369 42.059 0.175 0.000 0.903 82 L HN 0.259 nan 8.230 nan 0.000 0.435 83 Q N -1.385 118.494 119.800 0.132 0.000 2.172 83 Q HA -0.176 4.159 4.340 -0.008 0.000 0.200 83 Q C 2.093 178.220 176.000 0.212 0.000 0.964 83 Q CA 1.544 57.424 55.803 0.129 0.000 0.855 83 Q CB -0.231 28.463 28.738 -0.075 0.000 0.918 83 Q HN 0.608 nan 8.270 nan 0.000 0.444 84 H N -0.692 118.523 119.070 0.242 0.000 2.363 84 H HA 0.101 4.653 4.556 -0.008 0.000 0.301 84 H C 1.726 177.271 175.328 0.362 0.000 1.074 84 H CA 1.305 57.545 56.048 0.320 0.000 1.354 84 H CB -0.426 29.444 29.762 0.180 0.000 1.397 84 H HN 0.396 nan 8.280 nan 0.000 0.516 85 A N 0.733 123.794 122.820 0.402 0.000 1.883 85 A HA -0.191 4.124 4.320 -0.008 0.000 0.217 85 A C 2.264 180.002 177.584 0.258 0.000 1.186 85 A CA 1.505 53.718 52.037 0.293 0.000 0.624 85 A CB -1.187 17.945 19.000 0.220 0.000 0.822 85 A HN 0.273 nan 8.150 nan 0.000 0.444 86 F N 0.139 120.254 119.950 0.275 0.000 2.234 86 F HA -0.104 4.417 4.527 -0.009 0.000 0.299 86 F C 2.371 178.249 175.800 0.130 0.000 1.087 86 F CA 1.694 59.844 58.000 0.250 0.000 1.340 86 F CB -0.101 39.014 39.000 0.192 0.000 1.031 86 F HN 0.329 nan 8.300 nan 0.000 0.500 87 E N -0.767 119.619 120.200 0.309 0.000 2.347 87 E HA 0.022 4.367 4.350 -0.008 0.000 0.196 87 E C 1.721 178.259 176.600 -0.104 0.000 1.008 87 E CA 0.644 57.130 56.400 0.142 0.000 0.852 87 E CB -0.184 29.703 29.700 0.312 0.000 0.783 87 E HN 0.467 nan 8.360 nan 0.000 0.505 88 G N 0.143 108.919 108.800 -0.039 0.000 2.168 88 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.197 88 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.197 88 G C -0.347 174.466 174.900 -0.144 0.000 0.997 88 G CA -0.412 44.598 45.100 -0.150 0.000 0.658 88 G HN 0.140 nan 8.290 nan 0.000 0.513 89 Y N 1.010 121.349 120.300 0.066 0.000 2.335 89 Y HA 0.550 5.095 4.550 -0.008 0.000 0.323 89 Y C 0.906 176.841 175.900 0.059 0.000 1.224 89 Y CA -1.022 57.106 58.100 0.047 0.000 1.241 89 Y CB 0.616 39.094 38.460 0.030 0.000 1.235 89 Y HN 0.008 nan 8.280 nan 0.000 0.492 90 N N 1.381 120.211 118.700 0.216 0.000 2.513 90 N HA 0.299 5.034 4.740 -0.008 0.000 0.268 90 N C -0.753 174.849 175.510 0.153 0.000 1.180 90 N CA -0.023 53.114 53.050 0.144 0.000 0.948 90 N CB 1.240 39.786 38.487 0.097 0.000 1.083 90 N HN 0.490 nan 8.380 nan 0.000 0.455 91 V N -0.983 119.019 119.914 0.147 0.000 3.001 91 V HA 0.778 4.893 4.120 -0.008 0.000 0.314 91 V C -0.443 175.737 176.094 0.143 0.000 1.099 91 V CA -0.881 61.508 62.300 0.149 0.000 0.989 91 V CB 1.739 33.674 31.823 0.186 0.000 1.040 91 V HN 0.744 nan 8.190 nan 0.000 0.434 92 C N 3.991 123.384 119.300 0.156 0.000 2.752 92 C HA 0.760 5.215 4.460 -0.008 0.000 0.360 92 C C -1.108 174.017 174.990 0.225 0.000 1.081 92 C CA -0.251 58.881 59.018 0.189 0.000 1.272 92 C CB 0.035 27.886 27.740 0.184 0.000 1.754 92 C HN 0.976 nan 8.230 nan 0.000 0.483 93 I N 6.540 127.244 120.570 0.224 0.000 2.447 93 I HA 0.550 4.715 4.170 -0.008 0.000 0.287 93 I C -0.636 175.622 176.117 0.236 0.000 1.023 93 I CA -0.331 61.068 61.300 0.165 0.000 1.083 93 I CB 1.322 39.378 38.000 0.095 0.000 1.245 93 I HN 0.680 nan 8.210 nan 0.000 0.434 94 F N 4.690 124.692 119.950 0.087 0.000 2.540 94 F HA 0.924 5.446 4.527 -0.008 0.000 0.317 94 F C -0.428 175.436 175.800 0.107 0.000 1.104 94 F CA -1.008 57.050 58.000 0.096 0.000 0.913 94 F CB 1.286 40.337 39.000 0.084 0.000 1.170 94 F HN 0.374 nan 8.300 nan 0.000 0.450 95 A N 3.708 126.620 122.820 0.154 0.000 2.290 95 A HA 0.634 4.949 4.320 -0.008 0.000 0.310 95 A C -1.875 175.859 177.584 0.251 0.000 1.202 95 A CA -0.534 51.559 52.037 0.094 0.000 0.837 95 A CB 0.350 19.402 19.000 0.088 0.000 1.139 95 A HN 0.939 nan 8.150 nan 0.000 0.509 96 Y N 1.292 121.618 120.300 0.044 0.000 2.545 96 Y HA 0.656 5.201 4.550 -0.008 0.000 0.348 96 Y C 0.177 176.092 175.900 0.026 0.000 1.002 96 Y CA 0.320 58.476 58.100 0.094 0.000 1.039 96 Y CB 2.092 40.651 38.460 0.165 0.000 1.271 96 Y HN 1.465 nan 8.280 nan 0.000 0.467 97 G N 3.560 111.973 108.800 -0.645 0.000 2.353 97 G HA2 0.093 4.048 3.960 -0.008 0.000 0.308 97 G HA3 0.093 4.048 3.960 -0.008 0.000 0.308 97 G C -1.804 172.888 174.900 -0.345 0.000 1.418 97 G CA -0.903 43.920 45.100 -0.461 0.000 0.966 97 G HN 0.852 nan 8.290 nan 0.000 0.638 98 Q N -0.149 119.512 119.800 -0.232 0.000 2.369 98 Q HA 0.309 4.644 4.340 -0.008 0.000 0.295 98 Q C 0.369 176.311 176.000 -0.097 0.000 1.075 98 Q CA 0.676 56.390 55.803 -0.147 0.000 0.941 98 Q CB 0.208 28.889 28.738 -0.095 0.000 1.260 98 Q HN 0.543 nan 8.270 nan 0.000 0.417 99 T N 3.224 117.736 114.554 -0.070 0.000 2.792 99 T HA 0.239 4.584 4.350 -0.008 0.000 0.286 99 T C 0.894 175.579 174.700 -0.025 0.000 0.970 99 T CA 0.956 63.032 62.100 -0.039 0.000 1.187 99 T CB -0.169 68.682 68.868 -0.027 0.000 0.915 99 T HN 0.941 nan 8.240 nan 0.000 0.529 100 G N 2.531 111.322 108.800 -0.016 0.000 2.175 100 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.244 100 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.244 100 G C 1.051 175.940 174.900 -0.019 0.000 0.982 100 G CA 0.142 45.236 45.100 -0.009 0.000 0.641 100 G HN 1.006 nan 8.290 nan 0.000 0.527 101 A N -0.208 122.593 122.820 -0.032 0.000 2.067 101 A HA 0.505 4.820 4.320 -0.008 0.000 0.219 101 A C 2.464 180.025 177.584 -0.038 0.000 1.158 101 A CA 2.331 54.342 52.037 -0.044 0.000 0.661 101 A CB -0.317 18.645 19.000 -0.064 0.000 0.801 101 A HN 2.486 nan 8.150 nan 0.000 0.452 102 G N -1.241 107.553 108.800 -0.010 0.000 2.157 102 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.118 102 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.118 102 G C 0.631 175.573 174.900 0.070 0.000 1.032 102 G CA 0.387 45.501 45.100 0.024 0.000 0.697 102 G HN 0.415 nan 8.290 nan 0.000 0.495 103 K N 0.435 120.866 120.400 0.052 0.000 2.026 103 K HA -0.001 4.314 4.320 -0.008 0.000 0.208 103 K C 2.536 179.186 176.600 0.083 0.000 1.048 103 K CA 1.696 58.022 56.287 0.064 0.000 0.929 103 K CB -0.195 32.342 32.500 0.063 0.000 0.713 103 K HN 0.255 nan 8.250 nan 0.000 0.439 104 S N 0.344 116.097 115.700 0.089 0.000 2.406 104 S HA -0.133 4.332 4.470 -0.008 0.000 0.228 104 S C 1.717 176.362 174.600 0.075 0.000 1.020 104 S CA 0.777 59.025 58.200 0.080 0.000 0.965 104 S CB -0.296 62.951 63.200 0.078 0.000 0.798 104 S HN 0.321 nan 8.310 nan 0.000 0.488 105 Y N 2.666 122.962 120.300 -0.008 0.000 2.181 105 Y HA -0.189 4.352 4.550 -0.014 0.000 0.288 105 Y C 2.497 178.378 175.900 -0.031 0.000 1.146 105 Y CA 1.766 59.855 58.100 -0.019 0.000 1.164 105 Y CB -0.764 37.684 38.460 -0.020 0.000 0.982 105 Y HN 0.158 nan 8.280 nan 0.000 0.515 106 T N 0.666 115.282 114.554 0.104 0.000 2.737 106 T HA -0.155 4.190 4.350 -0.008 0.000 0.265 106 T C 1.814 176.473 174.700 -0.067 0.000 1.038 106 T CA 1.758 63.862 62.100 0.006 0.000 1.144 106 T CB -0.161 68.733 68.868 0.043 0.000 0.866 106 T HN 0.246 nan 8.240 nan 0.000 0.434 107 M N -0.330 119.252 119.600 -0.030 0.000 2.236 107 M HA 0.258 4.733 4.480 -0.008 0.000 0.266 107 M C 2.067 178.306 176.300 -0.101 0.000 1.070 107 M CA 1.287 56.563 55.300 -0.039 0.000 1.137 107 M CB -0.765 31.848 32.600 0.022 0.000 1.378 107 M HN 0.256 nan 8.290 nan 0.000 0.426 108 M N -0.913 118.624 119.600 -0.105 0.000 2.638 108 M HA 0.371 4.846 4.480 -0.008 0.000 0.256 108 M C 0.980 177.167 176.300 -0.190 0.000 1.282 108 M CA 0.902 56.119 55.300 -0.138 0.000 1.155 108 M CB 0.063 32.621 32.600 -0.070 0.000 1.345 108 M HN 0.368 nan 8.290 nan 0.000 0.523 109 G N 1.477 110.126 108.800 -0.253 0.000 2.601 109 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.261 109 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.261 109 G C -0.671 174.100 174.900 -0.214 0.000 1.289 109 G CA -0.020 44.826 45.100 -0.424 0.000 0.920 109 G HN 0.512 nan 8.290 nan 0.000 0.571 110 K N 0.618 120.902 120.400 -0.193 0.000 2.244 110 K HA 0.400 4.715 4.320 -0.008 0.000 0.260 110 K C 1.105 177.657 176.600 -0.079 0.000 0.951 110 K CA -0.016 56.223 56.287 -0.079 0.000 0.826 110 K CB 1.799 34.288 32.500 -0.017 0.000 1.108 110 K HN 0.748 nan 8.250 nan 0.000 0.433 111 Q N 0.770 120.536 119.800 -0.057 0.000 2.547 111 Q HA -0.119 4.216 4.340 -0.008 0.000 0.217 111 Q C -0.071 175.906 176.000 -0.038 0.000 0.978 111 Q CA 0.901 56.674 55.803 -0.051 0.000 0.962 111 Q CB -0.243 28.469 28.738 -0.043 0.000 0.990 111 Q HN 0.535 nan 8.270 nan 0.000 0.538 112 E N 0.961 121.141 120.200 -0.034 0.000 2.601 112 E HA 0.176 4.521 4.350 -0.008 0.000 0.250 112 E C -0.807 175.778 176.600 -0.025 0.000 1.099 112 E CA -1.106 55.281 56.400 -0.022 0.000 0.968 112 E CB 0.177 29.871 29.700 -0.011 0.000 1.290 112 E HN 0.240 nan 8.360 nan 0.000 0.505 113 K N 0.576 120.966 120.400 -0.016 0.000 2.430 113 K HA 0.045 4.360 4.320 -0.008 0.000 0.280 113 K C -0.659 175.932 176.600 -0.015 0.000 1.063 113 K CA 0.464 56.741 56.287 -0.016 0.000 1.071 113 K CB 0.098 32.591 32.500 -0.011 0.000 0.899 113 K HN 0.560 nan 8.250 nan 0.000 0.473 114 D N 1.619 122.004 120.400 -0.025 0.000 2.705 114 D HA -0.169 4.466 4.640 -0.008 0.000 0.187 114 D C 0.283 176.566 176.300 -0.030 0.000 1.015 114 D CA 1.646 55.633 54.000 -0.021 0.000 1.030 114 D CB -0.557 40.243 40.800 -0.000 0.000 1.100 114 D HN 0.820 nan 8.370 nan 0.000 0.439 115 Q N -0.188 119.584 119.800 -0.048 0.000 2.246 115 Q HA 0.113 4.448 4.340 -0.008 0.000 0.202 115 Q C 0.101 175.962 176.000 -0.230 0.000 0.883 115 Q CA 0.197 55.939 55.803 -0.101 0.000 0.952 115 Q CB 0.469 29.186 28.738 -0.035 0.000 1.078 115 Q HN 0.444 nan 8.270 nan 0.000 0.493 116 Q N 0.794 120.485 119.800 -0.181 0.000 2.300 116 Q HA 0.232 4.567 4.340 -0.008 0.000 0.280 116 Q C 0.655 176.499 176.000 -0.260 0.000 1.033 116 Q CA 0.377 56.055 55.803 -0.208 0.000 0.903 116 Q CB 0.663 29.300 28.738 -0.168 0.000 1.195 116 Q HN 0.278 nan 8.270 nan 0.000 0.386 117 G N 1.690 110.326 108.800 -0.274 0.000 2.508 117 G HA2 0.162 4.117 3.960 -0.008 0.000 0.278 117 G HA3 0.162 4.117 3.960 -0.008 0.000 0.278 117 G C 0.730 175.517 174.900 -0.189 0.000 1.389 117 G CA -0.554 44.397 45.100 -0.248 0.000 1.050 117 G HN 0.741 nan 8.290 nan 0.000 0.522 118 I N -0.301 120.202 120.570 -0.111 0.000 2.286 118 I HA -0.145 4.020 4.170 -0.008 0.000 0.248 118 I C 2.553 178.621 176.117 -0.081 0.000 1.115 118 I CA 0.932 62.225 61.300 -0.011 0.000 1.392 118 I CB -0.209 37.820 38.000 0.049 0.000 1.065 118 I HN 0.353 nan 8.210 nan 0.000 0.418 119 I N 0.752 121.230 120.570 -0.153 0.000 2.202 119 I HA -0.168 3.997 4.170 -0.008 0.000 0.242 119 I C -0.332 175.616 176.117 -0.281 0.000 1.091 119 I CA 1.548 62.696 61.300 -0.253 0.000 1.368 119 I CB -1.609 36.125 38.000 -0.442 0.000 1.058 119 I HN 0.152 nan 8.210 nan 0.000 0.410 120 P HA -0.166 nan 4.420 nan 0.000 0.215 120 P C 1.486 178.659 177.300 -0.212 0.000 1.157 120 P CA 1.407 64.409 63.100 -0.164 0.000 0.863 120 P CB -0.062 31.551 31.700 -0.146 0.000 0.787 121 Q N -0.866 118.688 119.800 -0.410 0.000 2.181 121 Q HA -0.153 4.182 4.340 -0.008 0.000 0.205 121 Q C 2.187 177.663 176.000 -0.874 0.000 0.980 121 Q CA 1.020 56.360 55.803 -0.772 0.000 0.862 121 Q CB -0.713 27.315 28.738 -1.183 0.000 0.905 121 Q HN 0.261 nan 8.270 nan 0.000 0.429 122 L N -0.225 120.695 121.223 -0.505 0.000 2.072 122 L HA -0.180 4.155 4.340 -0.008 0.000 0.205 122 L C 2.246 179.098 176.870 -0.031 0.000 1.079 122 L CA 1.009 55.812 54.840 -0.062 0.000 0.752 122 L CB -0.180 41.965 42.059 0.142 0.000 0.906 122 L HN 0.310 nan 8.230 nan 0.000 0.436 123 C N -0.063 119.238 119.300 0.001 0.000 2.413 123 C HA -0.187 4.268 4.460 -0.008 0.000 0.276 123 C C 2.599 177.708 174.990 0.199 0.000 1.248 123 C CA 1.231 60.360 59.018 0.185 0.000 1.742 123 C CB -0.848 27.076 27.740 0.308 0.000 2.017 123 C HN 0.603 nan 8.230 nan 0.000 0.481 124 E N 0.815 120.924 120.200 -0.152 0.000 2.017 124 E HA -0.249 4.096 4.350 -0.008 0.000 0.193 124 E C 1.753 178.235 176.600 -0.196 0.000 0.997 124 E CA 1.650 57.724 56.400 -0.543 0.000 0.804 124 E CB -0.226 28.896 29.700 -0.964 0.000 0.757 124 E HN 0.488 nan 8.360 nan 0.000 0.448 125 D N 0.031 120.330 120.400 -0.169 0.000 2.116 125 D HA -0.209 4.426 4.640 -0.008 0.000 0.193 125 D C 2.025 178.326 176.300 0.002 0.000 0.998 125 D CA 0.976 54.951 54.000 -0.042 0.000 0.836 125 D CB -0.252 40.604 40.800 0.093 0.000 0.951 125 D HN 0.167 nan 8.370 nan 0.000 0.449 126 L N -0.611 120.606 121.223 -0.010 0.000 2.012 126 L HA -0.131 4.204 4.340 -0.008 0.000 0.210 126 L C 2.129 178.853 176.870 -0.243 0.000 1.073 126 L CA 1.712 56.466 54.840 -0.142 0.000 0.748 126 L CB -0.848 40.990 42.059 -0.368 0.000 0.891 126 L HN 0.032 nan 8.230 nan 0.000 0.431 127 F N -0.976 118.924 119.950 -0.083 0.000 2.163 127 F HA -0.127 4.395 4.527 -0.008 0.000 0.297 127 F C 2.904 178.680 175.800 -0.040 0.000 1.094 127 F CA 1.568 59.539 58.000 -0.048 0.000 1.290 127 F CB -0.900 38.115 39.000 0.025 0.000 1.017 127 F HN 0.165 nan 8.300 nan 0.000 0.483 128 S N 0.223 115.984 115.700 0.102 0.000 2.359 128 S HA -0.224 4.241 4.470 -0.008 0.000 0.224 128 S C 2.280 176.884 174.600 0.007 0.000 1.035 128 S CA 1.577 59.797 58.200 0.032 0.000 1.018 128 S CB -0.179 63.005 63.200 -0.027 0.000 0.876 128 S HN 0.312 nan 8.310 nan 0.000 0.448 129 R N 0.263 120.749 120.500 -0.023 0.000 2.081 129 R HA 0.013 4.349 4.340 -0.008 0.000 0.235 129 R C 2.362 178.643 176.300 -0.032 0.000 1.131 129 R CA 1.733 57.792 56.100 -0.069 0.000 0.960 129 R CB -0.562 29.622 30.300 -0.194 0.000 0.856 129 R HN 0.468 nan 8.270 nan 0.000 0.436 130 I N 1.164 121.703 120.570 -0.052 0.000 2.179 130 I HA -0.284 3.881 4.170 -0.008 0.000 0.242 130 I C 1.471 177.601 176.117 0.022 0.000 1.088 130 I CA 1.504 62.703 61.300 -0.167 0.000 1.357 130 I CB -0.390 37.428 38.000 -0.303 0.000 1.051 130 I HN 0.221 nan 8.210 nan 0.000 0.409 131 N N 0.403 119.144 118.700 0.069 0.000 2.520 131 N HA -0.148 4.587 4.740 -0.008 0.000 0.185 131 N C 0.721 176.278 175.510 0.079 0.000 1.068 131 N CA 0.662 53.774 53.050 0.103 0.000 0.911 131 N CB 0.077 38.632 38.487 0.113 0.000 0.961 131 N HN 0.266 nan 8.380 nan 0.000 0.446 132 D N -0.496 119.936 120.400 0.053 0.000 2.328 132 D HA 0.030 4.665 4.640 -0.008 0.000 0.221 132 D C -0.126 176.212 176.300 0.062 0.000 1.072 132 D CA 0.356 54.381 54.000 0.041 0.000 0.850 132 D CB 0.089 40.894 40.800 0.008 0.000 0.922 132 D HN 0.050 nan 8.370 nan 0.000 0.516 133 T N 0.206 114.826 114.554 0.109 0.000 2.916 133 T HA 0.141 4.486 4.350 -0.008 0.000 0.303 133 T C 1.492 176.267 174.700 0.125 0.000 1.025 133 T CA 0.415 62.612 62.100 0.161 0.000 1.142 133 T CB 1.136 70.199 68.868 0.325 0.000 0.947 133 T HN 0.143 nan 8.240 nan 0.000 0.544 134 T N -1.067 113.549 114.554 0.103 0.000 3.043 134 T HA 0.164 4.509 4.350 -0.008 0.000 0.272 134 T C 0.467 175.210 174.700 0.071 0.000 0.990 134 T CA -0.585 61.560 62.100 0.075 0.000 0.897 134 T CB 0.034 68.934 68.868 0.053 0.000 1.111 134 T HN 0.396 nan 8.240 nan 0.000 0.529 135 N N 2.211 120.963 118.700 0.086 0.000 2.437 135 N HA 0.200 4.935 4.740 -0.008 0.000 0.243 135 N C -0.237 175.308 175.510 0.057 0.000 1.041 135 N CA -0.322 52.769 53.050 0.068 0.000 0.940 135 N CB 1.012 39.543 38.487 0.073 0.000 1.133 135 N HN -0.001 nan 8.380 nan 0.000 0.506 136 D N 2.241 122.666 120.400 0.042 0.000 2.378 136 D HA -0.070 4.565 4.640 -0.008 0.000 0.222 136 D C 0.462 176.766 176.300 0.007 0.000 0.980 136 D CA 0.936 54.950 54.000 0.023 0.000 0.907 136 D CB 0.035 40.843 40.800 0.015 0.000 0.899 136 D HN 0.629 nan 8.370 nan 0.000 0.527 137 N N -0.715 118.002 118.700 0.030 0.000 2.398 137 N HA 0.044 4.779 4.740 -0.008 0.000 0.188 137 N C -0.145 175.366 175.510 0.003 0.000 1.122 137 N CA 0.369 53.453 53.050 0.057 0.000 0.866 137 N CB 0.285 38.821 38.487 0.083 0.000 0.970 137 N HN 0.032 nan 8.380 nan 0.000 0.462 138 M N 0.722 120.291 119.600 -0.052 0.000 2.205 138 M HA 0.343 4.818 4.480 -0.008 0.000 0.344 138 M C -0.363 175.725 176.300 -0.353 0.000 1.085 138 M CA -0.521 54.656 55.300 -0.205 0.000 1.001 138 M CB 1.165 33.683 32.600 -0.137 0.000 1.626 138 M HN -0.037 nan 8.290 nan 0.000 0.442 139 S N 2.854 118.245 115.700 -0.516 0.000 2.570 139 S HA 0.887 5.352 4.470 -0.008 0.000 0.286 139 S C -1.350 172.860 174.600 -0.649 0.000 1.099 139 S CA -0.692 57.257 58.200 -0.418 0.000 0.913 139 S CB 1.951 65.052 63.200 -0.165 0.000 1.085 139 S HN 0.530 nan 8.310 nan 0.000 0.480 140 Y N 0.272 120.604 120.300 0.052 0.000 2.605 140 Y HA 0.757 5.303 4.550 -0.007 0.000 0.343 140 Y C 0.111 176.052 175.900 0.068 0.000 1.036 140 Y CA -0.712 57.425 58.100 0.062 0.000 1.065 140 Y CB 2.466 41.029 38.460 0.171 0.000 1.288 140 Y HN 0.984 nan 8.280 nan 0.000 0.481 141 S N 0.118 115.967 115.700 0.249 0.000 2.614 141 S HA 0.790 5.255 4.470 -0.008 0.000 0.275 141 S C -1.839 172.873 174.600 0.188 0.000 1.161 141 S CA -0.749 57.551 58.200 0.167 0.000 0.969 141 S CB 0.996 64.244 63.200 0.081 0.000 1.059 141 S HN 0.408 nan 8.310 nan 0.000 0.482 142 V N 2.680 122.686 119.914 0.154 0.000 2.444 142 V HA 0.575 4.690 4.120 -0.008 0.000 0.294 142 V C -0.422 175.735 176.094 0.104 0.000 1.022 142 V CA -0.525 61.842 62.300 0.112 0.000 0.850 142 V CB 1.223 33.052 31.823 0.011 0.000 0.992 142 V HN 0.979 nan 8.190 nan 0.000 0.426 143 E N 2.664 122.901 120.200 0.061 0.000 2.212 143 E HA 0.731 5.076 4.350 -0.008 0.000 0.268 143 E C -1.297 175.288 176.600 -0.025 0.000 0.902 143 E CA -0.652 55.763 56.400 0.026 0.000 0.779 143 E CB 3.105 32.813 29.700 0.012 0.000 1.172 143 E HN 0.450 nan 8.360 nan 0.000 0.409 144 V N 1.551 121.430 119.914 -0.059 0.000 2.914 144 V HA 0.700 4.815 4.120 -0.008 0.000 0.314 144 V C -1.259 174.734 176.094 -0.168 0.000 1.084 144 V CA -0.240 61.949 62.300 -0.184 0.000 0.963 144 V CB 2.226 33.910 31.823 -0.233 0.000 1.025 144 V HN 0.692 nan 8.190 nan 0.000 0.432 145 S N 3.977 119.525 115.700 -0.254 0.000 2.536 145 S HA 0.683 5.148 4.470 -0.008 0.000 0.271 145 S C -2.132 172.407 174.600 -0.102 0.000 1.134 145 S CA -0.341 57.789 58.200 -0.116 0.000 0.897 145 S CB 1.648 64.812 63.200 -0.059 0.000 1.094 145 S HN 0.742 nan 8.310 nan 0.000 0.473 146 Y N 4.217 124.447 120.300 -0.115 0.000 2.354 146 Y HA 0.658 5.202 4.550 -0.009 0.000 0.330 146 Y C -0.747 175.170 175.900 0.028 0.000 1.011 146 Y CA -1.331 56.762 58.100 -0.012 0.000 1.099 146 Y CB 1.139 39.651 38.460 0.086 0.000 1.179 146 Y HN 0.839 nan 8.280 nan 0.000 0.442 147 M N 3.032 122.667 119.600 0.058 0.000 2.719 147 M HA 0.730 5.206 4.480 -0.008 0.000 0.291 147 M C -1.765 174.460 176.300 -0.125 0.000 1.264 147 M CA -0.915 54.350 55.300 -0.057 0.000 0.811 147 M CB 3.169 35.775 32.600 0.010 0.000 1.756 147 M HN 0.595 nan 8.290 nan 0.000 0.464 148 E N 1.190 121.340 120.200 -0.083 0.000 2.272 148 E HA 0.657 5.002 4.350 -0.008 0.000 0.269 148 E C -2.054 174.566 176.600 0.033 0.000 0.877 148 E CA -0.722 55.649 56.400 -0.048 0.000 0.755 148 E CB 2.378 32.018 29.700 -0.099 0.000 1.192 148 E HN 0.806 nan 8.360 nan 0.000 0.422 149 I N 4.368 124.995 120.570 0.095 0.000 2.436 149 I HA 0.362 4.528 4.170 -0.008 0.000 0.289 149 I C -1.454 174.751 176.117 0.146 0.000 1.010 149 I CA -1.003 60.383 61.300 0.142 0.000 1.098 149 I CB 1.565 39.699 38.000 0.222 0.000 1.266 149 I HN 0.572 nan 8.210 nan 0.000 0.434 150 Y N 5.837 126.126 120.300 -0.018 0.000 2.287 150 Y HA 0.267 4.812 4.550 -0.009 0.000 0.325 150 Y C 0.117 176.006 175.900 -0.019 0.000 1.139 150 Y CA -0.827 57.240 58.100 -0.056 0.000 1.167 150 Y CB 1.124 39.547 38.460 -0.063 0.000 1.158 150 Y HN 0.754 nan 8.280 nan 0.000 0.434 151 C N 5.520 124.696 119.300 -0.208 0.000 4.545 151 C HA -0.188 4.267 4.460 -0.008 0.000 0.300 151 C C 0.701 175.698 174.990 0.012 0.000 1.337 151 C CA 0.912 59.854 59.018 -0.128 0.000 2.032 151 C CB -2.328 25.349 27.740 -0.104 0.000 1.236 151 C HN 0.960 nan 8.230 nan 0.000 0.774 152 E N -1.982 118.246 120.200 0.046 0.000 2.971 152 E HA -0.227 4.118 4.350 -0.008 0.000 0.278 152 E C 0.223 176.874 176.600 0.085 0.000 1.009 152 E CA 1.359 57.807 56.400 0.080 0.000 0.862 152 E CB -0.756 28.985 29.700 0.069 0.000 1.436 152 E HN 0.868 nan 8.360 nan 0.000 0.434 153 R N -0.003 120.556 120.500 0.098 0.000 2.387 153 R HA 0.529 4.865 4.340 -0.008 0.000 0.314 153 R C -0.091 176.255 176.300 0.077 0.000 0.958 153 R CA -0.688 55.464 56.100 0.087 0.000 0.846 153 R CB 1.950 32.312 30.300 0.105 0.000 1.147 153 R HN -0.175 nan 8.270 nan 0.000 0.447 154 V N 3.680 123.619 119.914 0.041 0.000 2.407 154 V HA 0.384 4.499 4.120 -0.008 0.000 0.278 154 V C 0.132 176.225 176.094 -0.001 0.000 1.037 154 V CA -0.614 61.697 62.300 0.019 0.000 0.900 154 V CB 1.340 33.160 31.823 -0.006 0.000 0.983 154 V HN 0.649 nan 8.190 nan 0.000 0.459 155 R N 2.826 123.318 120.500 -0.013 0.000 2.534 155 R HA 0.387 4.723 4.340 -0.008 0.000 0.301 155 R C -0.749 175.525 176.300 -0.043 0.000 0.961 155 R CA -0.604 55.476 56.100 -0.033 0.000 0.871 155 R CB 1.361 31.629 30.300 -0.053 0.000 1.170 155 R HN 0.718 nan 8.270 nan 0.000 0.446 156 D N 5.241 125.622 120.400 -0.031 0.000 2.359 156 D HA 0.039 4.674 4.640 -0.008 0.000 0.250 156 D C 0.856 177.139 176.300 -0.028 0.000 1.264 156 D CA 0.023 54.011 54.000 -0.020 0.000 0.911 156 D CB 0.738 41.534 40.800 -0.006 0.000 1.056 156 D HN 0.644 nan 8.370 nan 0.000 0.499 157 L N 3.284 124.474 121.223 -0.056 0.000 2.456 157 L HA -0.062 4.273 4.340 -0.008 0.000 0.224 157 L C 1.820 178.718 176.870 0.047 0.000 1.148 157 L CA 0.477 55.276 54.840 -0.067 0.000 0.825 157 L CB 0.005 41.892 42.059 -0.286 0.000 0.937 157 L HN 0.456 nan 8.230 nan 0.000 0.450 158 L N -0.879 120.385 121.223 0.069 0.000 2.667 158 L HA 0.125 4.460 4.340 -0.008 0.000 0.232 158 L C 0.548 177.441 176.870 0.038 0.000 1.138 158 L CA 0.275 55.163 54.840 0.079 0.000 0.921 158 L CB -0.025 42.084 42.059 0.083 0.000 1.180 158 L HN 0.290 nan 8.230 nan 0.000 0.487 159 N N -0.221 118.491 118.700 0.020 0.000 2.700 159 N HA 0.144 4.879 4.740 -0.008 0.000 0.242 159 N C -2.208 173.300 175.510 -0.002 0.000 1.541 159 N CA -0.909 52.146 53.050 0.009 0.000 0.764 159 N CB 1.224 39.716 38.487 0.007 0.000 1.319 159 N HN -0.182 nan 8.380 nan 0.000 0.518 160 P HA -0.239 nan 4.420 nan 0.000 0.215 160 P C 1.502 178.794 177.300 -0.014 0.000 1.157 160 P CA 0.949 64.040 63.100 -0.014 0.000 0.874 160 P CB 0.235 31.928 31.700 -0.012 0.000 0.790 161 K N 0.659 121.054 120.400 -0.009 0.000 2.259 161 K HA -0.208 4.107 4.320 -0.008 0.000 0.206 161 K C 0.506 177.100 176.600 -0.009 0.000 1.044 161 K CA 1.245 57.528 56.287 -0.008 0.000 0.931 161 K CB -1.186 31.311 32.500 -0.004 0.000 0.726 161 K HN 0.289 nan 8.250 nan 0.000 0.467 162 N N 0.826 119.521 118.700 -0.009 0.000 2.408 162 N HA -0.001 4.734 4.740 -0.008 0.000 0.257 162 N C 0.221 175.722 175.510 -0.015 0.000 1.064 162 N CA -0.180 52.864 53.050 -0.010 0.000 0.952 162 N CB 0.551 39.033 38.487 -0.008 0.000 1.093 162 N HN -0.084 nan 8.380 nan 0.000 0.490 163 K N 2.413 122.804 120.400 -0.015 0.000 2.387 163 K HA 0.134 4.449 4.320 -0.008 0.000 0.198 163 K C 0.263 176.854 176.600 -0.016 0.000 1.022 163 K CA -0.130 56.146 56.287 -0.019 0.000 1.128 163 K CB 0.636 33.125 32.500 -0.018 0.000 0.853 163 K HN 0.639 nan 8.250 nan 0.000 0.523 164 G N 2.308 111.101 108.800 -0.012 0.000 2.322 164 G HA2 0.112 4.067 3.960 -0.008 0.000 0.309 164 G HA3 0.112 4.067 3.960 -0.008 0.000 0.309 164 G C -0.170 174.725 174.900 -0.009 0.000 1.121 164 G CA -0.651 44.444 45.100 -0.008 0.000 0.886 164 G HN 0.202 nan 8.290 nan 0.000 0.447 165 N N 3.252 121.950 118.700 -0.005 0.000 2.497 165 N HA 0.056 4.791 4.740 -0.008 0.000 0.268 165 N C -0.058 175.447 175.510 -0.008 0.000 1.171 165 N CA -0.249 52.800 53.050 -0.003 0.000 0.948 165 N CB 1.639 40.133 38.487 0.011 0.000 1.069 165 N HN 0.258 nan 8.380 nan 0.000 0.460 166 L N 0.972 122.184 121.223 -0.017 0.000 2.417 166 L HA 0.245 4.581 4.340 -0.008 0.000 0.268 166 L C 1.249 178.089 176.870 -0.050 0.000 1.158 166 L CA -0.550 54.270 54.840 -0.034 0.000 0.819 166 L CB 0.451 42.486 42.059 -0.040 0.000 1.112 166 L HN 0.470 nan 8.230 nan 0.000 0.458 167 R N 1.604 122.059 120.500 -0.074 0.000 2.308 167 R HA 0.410 4.745 4.340 -0.008 0.000 0.305 167 R C -1.141 175.034 176.300 -0.209 0.000 1.053 167 R CA -0.587 55.455 56.100 -0.096 0.000 0.957 167 R CB 1.148 31.402 30.300 -0.076 0.000 1.022 167 R HN 0.432 nan 8.270 nan 0.000 0.461 168 V N 6.018 125.804 119.914 -0.213 0.000 2.498 168 V HA 0.365 4.480 4.120 -0.008 0.000 0.279 168 V C 0.518 176.274 176.094 -0.563 0.000 1.048 168 V CA -0.111 61.920 62.300 -0.449 0.000 0.967 168 V CB 1.113 32.685 31.823 -0.418 0.000 0.988 168 V HN 0.833 nan 8.190 nan 0.000 0.473 169 R N 2.724 122.736 120.500 -0.812 0.000 2.922 169 R HA 0.700 5.035 4.340 -0.008 0.000 0.256 169 R C -1.241 174.783 176.300 -0.461 0.000 1.138 169 R CA -1.073 54.704 56.100 -0.538 0.000 0.995 169 R CB 1.871 31.866 30.300 -0.507 0.000 1.226 169 R HN 0.603 nan 8.270 nan 0.000 0.481 170 E N 0.748 120.986 120.200 0.064 0.000 2.182 170 E HA 0.140 4.486 4.350 -0.008 0.000 0.258 170 E C -1.531 175.261 176.600 0.320 0.000 0.879 170 E CA -0.523 56.033 56.400 0.260 0.000 0.754 170 E CB 0.639 30.622 29.700 0.472 0.000 1.162 170 E HN 0.472 nan 8.360 nan 0.000 0.419 171 H N 6.152 125.399 119.070 0.295 0.000 2.848 171 H HA 0.146 4.697 4.556 -0.008 0.000 0.317 171 H C -1.361 174.026 175.328 0.098 0.000 1.046 171 H CA -1.277 54.866 56.048 0.157 0.000 1.470 171 H CB 1.206 30.932 29.762 -0.060 0.000 1.483 171 H HN 0.467 nan 8.280 nan 0.000 0.548 172 P HA -0.215 nan 4.420 nan 0.000 0.219 172 P C 0.540 177.924 177.300 0.139 0.000 1.144 172 P CA 1.432 64.534 63.100 0.004 0.000 0.806 172 P CB 0.483 32.119 31.700 -0.106 0.000 0.771 173 L N -3.070 118.385 121.223 0.388 0.000 2.953 173 L HA 0.211 4.546 4.340 -0.008 0.000 0.258 173 L C 2.090 179.051 176.870 0.151 0.000 1.100 173 L CA 0.094 55.087 54.840 0.254 0.000 0.971 173 L CB 0.028 42.207 42.059 0.201 0.000 1.474 173 L HN -0.226 nan 8.230 nan 0.000 0.540 174 L N -0.023 121.266 121.223 0.110 0.000 2.640 174 L HA 0.462 4.797 4.340 -0.008 0.000 0.230 174 L C 0.899 177.745 176.870 -0.040 0.000 1.123 174 L CA 0.247 54.986 54.840 -0.168 0.000 0.900 174 L CB -0.016 41.673 42.059 -0.617 0.000 1.146 174 L HN 0.297 nan 8.230 nan 0.000 0.484 175 G N 0.904 109.762 108.800 0.097 0.000 2.685 175 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.387 175 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.387 175 G C -2.848 172.136 174.900 0.139 0.000 1.324 175 G CA -0.927 44.234 45.100 0.101 0.000 0.878 175 G HN -0.031 nan 8.290 nan 0.000 0.527 176 P HA 0.454 nan 4.420 nan 0.000 0.271 176 P C -0.812 176.501 177.300 0.022 0.000 1.233 176 P CA 0.837 63.841 63.100 -0.160 0.000 0.789 176 P CB 0.422 31.816 31.700 -0.509 0.000 0.951 177 Y N -2.578 117.543 120.300 -0.298 0.000 2.598 177 Y HA 0.406 4.951 4.550 -0.008 0.000 0.333 177 Y C -1.856 173.926 175.900 -0.197 0.000 1.196 177 Y CA -1.434 56.552 58.100 -0.190 0.000 1.145 177 Y CB -0.062 38.337 38.460 -0.103 0.000 1.349 177 Y HN 0.083 nan 8.280 nan 0.000 0.469 178 V N 3.092 122.889 119.914 -0.196 0.000 2.461 178 V HA 0.220 4.335 4.120 -0.008 0.000 0.275 178 V C 0.259 176.269 176.094 -0.139 0.000 1.047 178 V CA -0.468 61.687 62.300 -0.242 0.000 0.955 178 V CB 1.173 32.927 31.823 -0.115 0.000 0.988 178 V HN 0.824 nan 8.190 nan 0.000 0.471 179 E N 4.281 124.339 120.200 -0.237 0.000 2.324 179 E HA 0.044 4.389 4.350 -0.008 0.000 0.271 179 E C 0.044 176.647 176.600 0.006 0.000 1.028 179 E CA -0.032 56.333 56.400 -0.057 0.000 0.890 179 E CB 0.229 29.866 29.700 -0.104 0.000 1.004 179 E HN 0.771 nan 8.360 nan 0.000 0.431 180 D N 1.987 122.423 120.400 0.060 0.000 3.076 180 D HA -0.233 4.402 4.640 -0.008 0.000 0.218 180 D C -0.202 176.113 176.300 0.025 0.000 1.156 180 D CA 0.511 54.534 54.000 0.038 0.000 0.921 180 D CB -1.145 39.668 40.800 0.022 0.000 1.113 180 D HN 0.304 nan 8.370 nan 0.000 0.418 181 L N 1.247 122.487 121.223 0.028 0.000 2.462 181 L HA 0.177 4.512 4.340 -0.008 0.000 0.272 181 L C 0.255 177.137 176.870 0.020 0.000 1.166 181 L CA 0.021 54.871 54.840 0.017 0.000 0.880 181 L CB 0.893 42.961 42.059 0.015 0.000 1.142 181 L HN -0.079 nan 8.230 nan 0.000 0.473 182 S N 5.152 120.860 115.700 0.015 0.000 2.549 182 S HA 0.146 4.611 4.470 -0.008 0.000 0.286 182 S C 0.082 174.685 174.600 0.006 0.000 1.314 182 S CA -0.177 58.031 58.200 0.012 0.000 1.062 182 S CB 0.126 63.335 63.200 0.015 0.000 0.865 182 S HN 0.577 nan 8.310 nan 0.000 0.498 183 K N 3.734 124.135 120.400 0.002 0.000 2.621 183 K HA 0.373 4.688 4.320 -0.008 0.000 0.233 183 K C -1.364 175.233 176.600 -0.004 0.000 0.972 183 K CA -0.302 55.980 56.287 -0.009 0.000 0.988 183 K CB 0.264 32.760 32.500 -0.007 0.000 1.187 183 K HN 0.528 nan 8.250 nan 0.000 0.471 184 L N 2.775 123.994 121.223 -0.007 0.000 2.325 184 L HA 0.589 4.924 4.340 -0.008 0.000 0.279 184 L C 0.247 177.127 176.870 0.018 0.000 1.054 184 L CA -0.962 53.881 54.840 0.005 0.000 0.804 184 L CB 1.715 43.778 42.059 0.007 0.000 1.200 184 L HN 0.585 nan 8.230 nan 0.000 0.436 185 A N 3.053 125.892 122.820 0.031 0.000 2.328 185 A HA 0.675 4.990 4.320 -0.008 0.000 0.284 185 A C -0.364 177.263 177.584 0.073 0.000 1.160 185 A CA -0.458 51.613 52.037 0.056 0.000 0.818 185 A CB 0.769 19.800 19.000 0.051 0.000 1.087 185 A HN 0.568 nan 8.150 nan 0.000 0.504 186 V N 0.534 120.525 119.914 0.128 0.000 2.709 186 V HA 0.758 4.874 4.120 -0.008 0.000 0.308 186 V C 0.298 176.550 176.094 0.263 0.000 1.062 186 V CA 0.170 62.555 62.300 0.142 0.000 0.901 186 V CB 1.219 33.123 31.823 0.135 0.000 1.003 186 V HN 1.084 nan 8.190 nan 0.000 0.425 187 T N -0.947 113.700 114.554 0.154 0.000 3.176 187 T HA 0.489 4.834 4.350 -0.008 0.000 0.263 187 T C 0.423 175.173 174.700 0.084 0.000 1.021 187 T CA 0.374 62.614 62.100 0.235 0.000 0.905 187 T CB -0.521 68.429 68.868 0.138 0.000 1.057 187 T HN 1.737 nan 8.240 nan 0.000 0.558 188 S N -0.476 114.963 115.700 -0.435 0.000 2.543 188 S HA 0.366 4.831 4.470 -0.008 0.000 0.274 188 S C 0.131 173.951 174.600 -1.301 0.000 1.149 188 S CA -0.810 56.894 58.200 -0.827 0.000 0.866 188 S CB 0.854 63.872 63.200 -0.304 0.000 1.111 188 S HN 0.064 nan 8.310 nan 0.000 0.457 189 Y N 3.551 123.089 120.300 -1.270 0.000 2.069 189 Y HA -0.199 4.345 4.550 -0.010 0.000 0.278 189 Y C 1.940 177.609 175.900 -0.385 0.000 1.175 189 Y CA 2.678 60.359 58.100 -0.698 0.000 1.134 189 Y CB -0.799 37.499 38.460 -0.270 0.000 0.965 189 Y HN 0.809 nan 8.280 nan 0.000 0.498 190 N N 0.686 119.072 118.700 -0.522 0.000 2.094 190 N HA -0.207 4.528 4.740 -0.008 0.000 0.191 190 N C 1.471 176.745 175.510 -0.394 0.000 1.023 190 N CA 1.742 54.505 53.050 -0.478 0.000 0.857 190 N CB -0.572 37.772 38.487 -0.239 0.000 1.013 190 N HN 0.522 nan 8.380 nan 0.000 0.426 191 D N 1.074 121.278 120.400 -0.328 0.000 2.084 191 D HA -0.096 4.539 4.640 -0.008 0.000 0.194 191 D C 1.993 178.174 176.300 -0.198 0.000 0.990 191 D CA 0.431 54.300 54.000 -0.218 0.000 0.826 191 D CB -0.357 40.344 40.800 -0.165 0.000 0.971 191 D HN 0.240 nan 8.370 nan 0.000 0.453 192 I N 0.622 121.059 120.570 -0.222 0.000 2.700 192 I HA -0.288 3.877 4.170 -0.008 0.000 0.261 192 I C 2.095 178.138 176.117 -0.124 0.000 1.219 192 I CA 0.963 62.218 61.300 -0.074 0.000 1.463 192 I CB 0.200 38.258 38.000 0.096 0.000 1.092 192 I HN -0.082 nan 8.210 nan 0.000 0.452 193 Q N 0.653 120.244 119.800 -0.349 0.000 2.163 193 Q HA -0.165 4.170 4.340 -0.008 0.000 0.198 193 Q C 1.665 177.533 176.000 -0.220 0.000 0.954 193 Q CA 1.549 57.121 55.803 -0.385 0.000 0.851 193 Q CB -0.049 28.232 28.738 -0.763 0.000 0.928 193 Q HN 0.390 nan 8.270 nan 0.000 0.459 194 D N -0.193 120.089 120.400 -0.197 0.000 2.178 194 D HA -0.102 4.533 4.640 -0.008 0.000 0.202 194 D C 1.663 177.930 176.300 -0.055 0.000 0.974 194 D CA 0.756 54.687 54.000 -0.115 0.000 0.841 194 D CB 0.113 40.849 40.800 -0.105 0.000 0.953 194 D HN 0.301 nan 8.370 nan 0.000 0.478 195 L N 0.024 121.224 121.223 -0.039 0.000 2.156 195 L HA -0.026 4.309 4.340 -0.008 0.000 0.208 195 L C 2.463 179.380 176.870 0.079 0.000 1.095 195 L CA 0.424 55.281 54.840 0.028 0.000 0.770 195 L CB -0.122 41.958 42.059 0.036 0.000 0.914 195 L HN 0.031 nan 8.230 nan 0.000 0.439 196 M N -0.280 119.338 119.600 0.030 0.000 2.077 196 M HA -0.206 4.269 4.480 -0.008 0.000 0.261 196 M C 1.751 178.069 176.300 0.030 0.000 1.070 196 M CA 1.798 57.091 55.300 -0.011 0.000 1.125 196 M CB -0.112 32.388 32.600 -0.166 0.000 1.339 196 M HN 0.200 nan 8.290 nan 0.000 0.409 197 D N -0.240 120.153 120.400 -0.012 0.000 2.104 197 D HA -0.183 4.452 4.640 -0.008 0.000 0.194 197 D C 1.994 178.323 176.300 0.048 0.000 0.994 197 D CA 1.807 55.810 54.000 0.004 0.000 0.830 197 D CB -0.589 40.193 40.800 -0.030 0.000 0.959 197 D HN 0.391 nan 8.370 nan 0.000 0.452 198 S N 0.210 115.940 115.700 0.050 0.000 2.370 198 S HA -0.129 4.336 4.470 -0.008 0.000 0.226 198 S C 2.130 176.794 174.600 0.106 0.000 1.033 198 S CA 1.982 60.218 58.200 0.059 0.000 1.011 198 S CB -0.551 62.678 63.200 0.048 0.000 0.852 198 S HN 0.321 nan 8.310 nan 0.000 0.457 199 G N 1.409 110.335 108.800 0.209 0.000 2.394 199 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.215 199 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.215 199 G C 1.528 176.568 174.900 0.232 0.000 1.165 199 G CA 0.645 45.937 45.100 0.319 0.000 0.784 199 G HN 0.550 nan 8.290 nan 0.000 0.535 200 N N 0.724 119.583 118.700 0.265 0.000 2.289 200 N HA -0.043 4.692 4.740 -0.008 0.000 0.184 200 N C 2.069 177.618 175.510 0.065 0.000 1.016 200 N CA 0.757 53.903 53.050 0.160 0.000 0.872 200 N CB -0.111 38.447 38.487 0.119 0.000 0.973 200 N HN 0.397 nan 8.380 nan 0.000 0.433 201 K N 0.068 120.499 120.400 0.051 0.000 2.167 201 K HA -0.009 4.306 4.320 -0.008 0.000 0.203 201 K C -0.296 176.304 176.600 0.001 0.000 1.052 201 K CA 0.938 57.237 56.287 0.019 0.000 0.956 201 K CB -0.767 31.742 32.500 0.015 0.000 0.735 201 K HN 0.174 nan 8.250 nan 0.000 0.451 202 P HA -0.030 nan 4.420 nan 0.000 0.222 202 P C 0.223 177.489 177.300 -0.058 0.000 1.153 202 P CA 0.643 63.727 63.100 -0.027 0.000 0.798 202 P CB -0.157 31.530 31.700 -0.023 0.000 0.796 203 R N 0.640 121.104 120.500 -0.062 0.000 2.583 203 R HA 0.177 4.512 4.340 -0.008 0.000 0.274 203 R C 0.496 176.747 176.300 -0.081 0.000 0.998 203 R CA 1.086 57.135 56.100 -0.085 0.000 1.081 203 R CB 0.026 30.288 30.300 -0.064 0.000 0.940 203 R HN 0.309 nan 8.270 nan 0.000 0.413 204 T N -0.391 114.092 114.554 -0.118 0.000 3.005 204 T HA 0.396 4.741 4.350 -0.008 0.000 0.323 204 T C -0.155 174.481 174.700 -0.106 0.000 1.131 204 T CA -0.855 61.161 62.100 -0.139 0.000 0.977 204 T CB 0.306 69.027 68.868 -0.245 0.000 1.055 204 T HN 0.195 nan 8.240 nan 0.000 0.562 205 V N 2.084 121.964 119.914 -0.056 0.000 2.409 205 V HA 0.796 4.911 4.120 -0.008 0.000 0.290 205 V C 0.506 176.584 176.094 -0.027 0.000 1.017 205 V CA -0.761 61.524 62.300 -0.025 0.000 0.841 205 V CB 0.365 32.187 31.823 -0.002 0.000 1.003 205 V HN 1.008 nan 8.190 nan 0.000 0.426 206 A N 4.147 126.950 122.820 -0.028 0.000 3.245 206 A HA 0.992 5.307 4.320 -0.008 0.000 0.202 206 A C 1.060 178.640 177.584 -0.008 0.000 1.796 206 A CA 0.470 52.493 52.037 -0.024 0.000 1.861 206 A CB 0.175 19.153 19.000 -0.036 0.000 1.445 206 A HN 1.495 nan 8.150 nan 0.000 0.438 207 A N -1.802 121.016 122.820 -0.004 0.000 2.699 207 A HA 0.489 4.805 4.320 -0.008 0.000 0.242 207 A C 0.553 178.143 177.584 0.010 0.000 1.142 207 A CA 0.815 52.855 52.037 0.004 0.000 1.008 207 A CB -0.405 18.596 19.000 0.001 0.000 1.232 207 A HN 0.513 nan 8.150 nan 0.000 0.574 214 S N 1.825 117.535 115.700 0.017 0.000 2.578 214 S HA 0.640 5.105 4.470 -0.008 0.000 0.283 214 S C 0.299 174.912 174.600 0.022 0.000 1.195 214 S CA -0.101 58.109 58.200 0.016 0.000 1.050 214 S CB 1.243 64.447 63.200 0.006 0.000 1.012 214 S HN 1.291 nan 8.310 nan 0.000 0.511 215 S N 1.678 117.391 115.700 0.023 0.000 2.784 215 S HA 0.006 4.471 4.470 -0.008 0.000 0.322 215 S C 0.497 175.099 174.600 0.003 0.000 1.234 215 S CA 0.124 58.340 58.200 0.028 0.000 1.064 215 S CB 0.129 63.343 63.200 0.024 0.000 0.787 215 S HN 0.675 nan 8.310 nan 0.000 0.506 216 R N 2.242 122.760 120.500 0.029 0.000 2.437 216 R HA 0.228 4.563 4.340 -0.008 0.000 0.257 216 R C 0.238 176.415 176.300 -0.205 0.000 0.927 216 R CA 0.463 56.504 56.100 -0.099 0.000 1.078 216 R CB 0.665 30.876 30.300 -0.148 0.000 1.161 216 R HN 0.834 nan 8.270 nan 0.000 0.529 217 S N -0.627 115.044 115.700 -0.049 0.000 2.638 217 S HA 0.439 4.904 4.470 -0.008 0.000 0.298 217 S C -0.631 173.828 174.600 -0.234 0.000 1.111 217 S CA -0.890 57.240 58.200 -0.117 0.000 1.027 217 S CB 1.414 64.708 63.200 0.156 0.000 1.064 217 S HN 0.107 nan 8.310 nan 0.000 0.525 218 H N 0.500 119.625 119.070 0.091 0.000 2.457 218 H HA 0.713 5.264 4.556 -0.008 0.000 0.335 218 H C -0.168 175.204 175.328 0.073 0.000 1.115 218 H CA -0.497 55.602 56.048 0.086 0.000 1.219 218 H CB 1.586 31.398 29.762 0.083 0.000 1.471 218 H HN 0.914 nan 8.280 nan 0.000 0.491 219 A N 2.629 125.575 122.820 0.210 0.000 2.330 219 A HA 0.573 4.888 4.320 -0.008 0.000 0.327 219 A C -0.570 177.173 177.584 0.266 0.000 1.155 219 A CA -0.652 51.480 52.037 0.158 0.000 0.803 219 A CB 0.976 20.063 19.000 0.144 0.000 1.208 219 A HN 0.421 nan 8.150 nan 0.000 0.477 220 V N 2.472 122.554 119.914 0.280 0.000 2.443 220 V HA 0.344 4.459 4.120 -0.008 0.000 0.293 220 V C -1.162 175.209 176.094 0.463 0.000 1.021 220 V CA -0.214 62.273 62.300 0.311 0.000 0.848 220 V CB 1.117 33.048 31.823 0.180 0.000 0.998 220 V HN 0.787 nan 8.190 nan 0.000 0.424 221 F N 4.941 125.054 119.950 0.270 0.000 2.334 221 F HA 0.505 5.028 4.527 -0.006 0.000 0.367 221 F C 0.384 176.235 175.800 0.084 0.000 1.115 221 F CA -0.162 57.922 58.000 0.140 0.000 1.116 221 F CB 0.681 39.639 39.000 -0.069 0.000 1.230 221 F HN 0.510 nan 8.300 nan 0.000 0.484 222 N N 6.614 125.174 118.700 -0.233 0.000 2.400 222 N HA 0.553 5.288 4.740 -0.008 0.000 0.288 222 N C -1.227 174.125 175.510 -0.263 0.000 1.024 222 N CA -0.635 52.326 53.050 -0.147 0.000 0.894 222 N CB 1.679 40.129 38.487 -0.061 0.000 1.173 222 N HN 0.436 nan 8.380 nan 0.000 0.487 223 I N 3.383 123.892 120.570 -0.102 0.000 2.418 223 I HA 0.326 4.491 4.170 -0.008 0.000 0.287 223 I C -0.704 175.418 176.117 0.009 0.000 1.008 223 I CA -0.741 60.520 61.300 -0.065 0.000 1.104 223 I CB 1.620 39.621 38.000 0.002 0.000 1.264 223 I HN 0.343 nan 8.210 nan 0.000 0.438 224 I N 6.866 127.444 120.570 0.013 0.000 2.287 224 I HA 0.184 4.349 4.170 -0.008 0.000 0.290 224 I C -0.420 175.764 176.117 0.112 0.000 1.069 224 I CA -0.373 60.952 61.300 0.043 0.000 1.237 224 I CB 0.334 38.340 38.000 0.010 0.000 1.418 224 I HN 0.336 nan 8.210 nan 0.000 0.481 225 F N 6.603 126.506 119.950 -0.079 0.000 2.391 225 F HA 0.466 4.989 4.527 -0.007 0.000 0.359 225 F C 0.108 175.864 175.800 -0.074 0.000 1.122 225 F CA -0.583 57.347 58.000 -0.116 0.000 1.120 225 F CB 0.927 39.803 39.000 -0.206 0.000 1.142 225 F HN 0.294 nan 8.300 nan 0.000 0.483 226 T N 6.636 121.089 114.554 -0.169 0.000 2.779 226 T HA 0.364 4.709 4.350 -0.008 0.000 0.280 226 T C -0.660 173.837 174.700 -0.340 0.000 0.987 226 T CA -0.571 61.376 62.100 -0.254 0.000 0.966 226 T CB 1.143 69.957 68.868 -0.090 0.000 0.933 226 T HN 0.514 nan 8.240 nan 0.000 0.442 227 Q N 2.643 122.223 119.800 -0.367 0.000 2.348 227 Q HA 0.367 4.702 4.340 -0.008 0.000 0.265 227 Q C -0.591 175.274 176.000 -0.224 0.000 0.998 227 Q CA -0.723 54.916 55.803 -0.274 0.000 0.831 227 Q CB 1.960 30.577 28.738 -0.203 0.000 1.251 227 Q HN 0.399 nan 8.270 nan 0.000 0.456 228 K N 2.768 123.004 120.400 -0.274 0.000 2.240 228 K HA 0.408 4.723 4.320 -0.008 0.000 0.271 228 K C -0.517 175.972 176.600 -0.185 0.000 1.018 228 K CA -0.540 55.626 56.287 -0.201 0.000 0.874 228 K CB 1.881 34.282 32.500 -0.166 0.000 1.098 228 K HN 0.320 nan 8.250 nan 0.000 0.458 229 R N 2.528 122.951 120.500 -0.129 0.000 2.343 229 R HA 0.134 4.469 4.340 -0.008 0.000 0.320 229 R C -1.077 175.197 176.300 -0.044 0.000 0.956 229 R CA -0.715 55.339 56.100 -0.076 0.000 0.836 229 R CB 0.670 30.940 30.300 -0.050 0.000 1.151 229 R HN 0.617 nan 8.270 nan 0.000 0.450 230 H N 2.209 121.227 119.070 -0.087 0.000 2.604 230 H HA 0.143 4.694 4.556 -0.008 0.000 0.306 230 H C -1.051 174.248 175.328 -0.047 0.000 1.075 230 H CA -0.423 55.584 56.048 -0.067 0.000 1.357 230 H CB 0.940 30.665 29.762 -0.061 0.000 1.426 230 H HN 0.564 nan 8.280 nan 0.000 0.470 231 D N 3.646 123.698 120.400 -0.580 0.000 2.280 231 D HA 0.342 4.977 4.640 -0.008 0.000 0.243 231 D C -0.829 175.171 176.300 -0.500 0.000 1.129 231 D CA -0.679 53.090 54.000 -0.386 0.000 0.848 231 D CB 0.910 41.563 40.800 -0.246 0.000 1.107 231 D HN 0.650 nan 8.370 nan 0.000 0.471 232 A N 4.026 126.719 122.820 -0.212 0.000 2.391 232 A HA 0.539 4.854 4.320 -0.008 0.000 0.316 232 A C 0.655 178.208 177.584 -0.052 0.000 1.381 232 A CA -0.168 51.827 52.037 -0.070 0.000 0.998 232 A CB -0.178 18.849 19.000 0.044 0.000 1.147 232 A HN 0.882 nan 8.150 nan 0.000 0.545 233 E N 1.151 121.319 120.200 -0.053 0.000 1.416 233 E HA -0.098 4.247 4.350 -0.008 0.000 0.227 233 E C 0.212 176.788 176.600 -0.040 0.000 1.060 233 E CA 0.798 57.177 56.400 -0.035 0.000 1.299 233 E CB -0.481 29.196 29.700 -0.038 0.000 4.485 233 E HN 0.841 nan 8.360 nan 0.000 0.757 234 T N -0.954 113.557 114.554 -0.072 0.000 2.908 234 T HA 0.517 4.862 4.350 -0.008 0.000 0.290 234 T C -0.133 174.510 174.700 -0.096 0.000 1.034 234 T CA -0.764 61.297 62.100 -0.065 0.000 1.010 234 T CB 1.486 70.315 68.868 -0.064 0.000 1.068 234 T HN 0.140 nan 8.240 nan 0.000 0.481 235 N N 2.618 121.287 118.700 -0.052 0.000 2.758 235 N HA 0.173 4.908 4.740 -0.008 0.000 0.293 235 N C 0.068 175.554 175.510 -0.040 0.000 1.273 235 N CA -0.262 52.771 53.050 -0.029 0.000 1.022 235 N CB 0.107 38.624 38.487 0.049 0.000 1.334 235 N HN 0.668 nan 8.380 nan 0.000 0.519 236 I N -1.607 118.907 120.570 -0.094 0.000 2.488 236 I HA 0.453 4.618 4.170 -0.008 0.000 0.299 236 I C -0.138 175.918 176.117 -0.102 0.000 0.984 236 I CA -0.386 60.867 61.300 -0.079 0.000 1.250 236 I CB 1.074 39.025 38.000 -0.081 0.000 1.389 236 I HN -0.247 nan 8.210 nan 0.000 0.488 237 T N 4.589 119.101 114.554 -0.071 0.000 2.864 237 T HA 0.344 4.689 4.350 -0.008 0.000 0.310 237 T C 0.235 174.867 174.700 -0.114 0.000 1.040 237 T CA -0.408 61.648 62.100 -0.073 0.000 0.977 237 T CB 0.493 69.351 68.868 -0.017 0.000 0.976 237 T HN 0.886 nan 8.240 nan 0.000 0.459 238 T N 1.838 116.296 114.554 -0.160 0.000 2.870 238 T HA 0.364 4.709 4.350 -0.008 0.000 0.300 238 T C -0.001 174.540 174.700 -0.264 0.000 0.989 238 T CA -0.588 61.371 62.100 -0.236 0.000 1.139 238 T CB 0.915 69.585 68.868 -0.329 0.000 0.920 238 T HN 0.491 nan 8.240 nan 0.000 0.537 239 E N 1.518 121.566 120.200 -0.254 0.000 2.202 239 E HA 0.404 4.749 4.350 -0.008 0.000 0.272 239 E C -0.536 175.926 176.600 -0.231 0.000 0.951 239 E CA -0.872 55.402 56.400 -0.210 0.000 0.813 239 E CB 1.329 30.943 29.700 -0.142 0.000 1.151 239 E HN 0.594 nan 8.360 nan 0.000 0.398 240 K N 2.758 123.075 120.400 -0.138 0.000 2.535 240 K HA 0.357 4.672 4.320 -0.008 0.000 0.253 240 K C -1.612 174.928 176.600 -0.100 0.000 0.953 240 K CA -0.510 55.793 56.287 0.026 0.000 0.863 240 K CB 1.227 33.849 32.500 0.202 0.000 1.111 240 K HN 0.215 nan 8.250 nan 0.000 0.431 241 V N 2.466 122.333 119.914 -0.077 0.000 2.581 241 V HA 0.553 4.668 4.120 -0.008 0.000 0.303 241 V C -0.631 175.427 176.094 -0.060 0.000 1.041 241 V CA -0.767 61.475 62.300 -0.096 0.000 0.907 241 V CB 1.719 33.501 31.823 -0.069 0.000 0.994 241 V HN 0.894 nan 8.190 nan 0.000 0.442 242 S N 2.660 118.336 115.700 -0.040 0.000 2.614 242 S HA 0.555 5.020 4.470 -0.008 0.000 0.275 242 S C -1.077 173.564 174.600 0.069 0.000 1.161 242 S CA -0.940 57.278 58.200 0.031 0.000 0.969 242 S CB 1.568 64.805 63.200 0.061 0.000 1.059 242 S HN 0.745 nan 8.310 nan 0.000 0.482 243 K N 3.223 123.662 120.400 0.065 0.000 2.227 243 K HA 0.527 4.842 4.320 -0.008 0.000 0.280 243 K C -1.074 175.580 176.600 0.089 0.000 1.041 243 K CA -0.722 55.603 56.287 0.063 0.000 0.905 243 K CB 0.493 33.015 32.500 0.038 0.000 1.068 243 K HN 0.775 nan 8.250 nan 0.000 0.470 244 I N 3.504 124.128 120.570 0.091 0.000 2.330 244 I HA 0.126 4.291 4.170 -0.008 0.000 0.286 244 I C -0.546 175.644 176.117 0.120 0.000 1.025 244 I CA -0.483 60.886 61.300 0.115 0.000 1.197 244 I CB 1.746 39.816 38.000 0.117 0.000 1.358 244 I HN 0.472 nan 8.210 nan 0.000 0.467 245 S N 7.725 123.505 115.700 0.134 0.000 2.448 245 S HA 0.546 5.011 4.470 -0.008 0.000 0.320 245 S C -0.250 174.468 174.600 0.196 0.000 1.071 245 S CA -0.567 57.722 58.200 0.149 0.000 1.113 245 S CB 0.722 63.992 63.200 0.116 0.000 0.972 245 S HN 0.386 nan 8.310 nan 0.000 0.465 246 L N 3.941 125.309 121.223 0.243 0.000 2.276 246 L HA 0.567 4.902 4.340 -0.008 0.000 0.286 246 L C -0.695 176.334 176.870 0.264 0.000 1.024 246 L CA -0.725 54.261 54.840 0.242 0.000 0.826 246 L CB 1.117 43.316 42.059 0.233 0.000 1.211 246 L HN 0.301 nan 8.230 nan 0.000 0.422 247 V N 1.787 121.859 119.914 0.263 0.000 2.513 247 V HA 0.365 4.480 4.120 -0.008 0.000 0.299 247 V C -0.743 175.511 176.094 0.266 0.000 1.035 247 V CA -0.458 62.004 62.300 0.271 0.000 0.889 247 V CB 2.187 34.167 31.823 0.261 0.000 0.988 247 V HN 0.624 nan 8.190 nan 0.000 0.440 248 D N 4.011 124.560 120.400 0.249 0.000 2.440 248 D HA 0.491 5.127 4.640 -0.008 0.000 0.252 248 D C -0.414 176.037 176.300 0.252 0.000 1.180 248 D CA -0.265 53.868 54.000 0.221 0.000 0.894 248 D CB 0.809 41.719 40.800 0.183 0.000 1.111 248 D HN 0.360 nan 8.370 nan 0.000 0.544 249 L N 1.345 122.738 121.223 0.284 0.000 2.479 249 L HA 0.698 5.033 4.340 -0.008 0.000 0.249 249 L C 1.056 178.123 176.870 0.328 0.000 1.178 249 L CA -1.114 53.972 54.840 0.410 0.000 0.811 249 L CB 0.551 42.808 42.059 0.330 0.000 1.187 249 L HN 0.352 nan 8.230 nan 0.000 0.480 250 A N -0.130 122.925 122.820 0.391 0.000 2.302 250 A HA 0.581 4.896 4.320 -0.008 0.000 0.285 250 A C 0.313 177.937 177.584 0.066 0.000 1.105 250 A CA -0.058 52.031 52.037 0.087 0.000 0.816 250 A CB 0.403 19.326 19.000 -0.127 0.000 1.067 250 A HN 0.763 nan 8.150 nan 0.000 0.489 251 G N 0.235 109.033 108.800 -0.004 0.000 2.378 251 G HA2 0.377 4.332 3.960 -0.008 0.000 0.255 251 G HA3 0.377 4.332 3.960 -0.008 0.000 0.255 251 G C 0.985 175.835 174.900 -0.084 0.000 1.270 251 G CA 0.362 45.423 45.100 -0.064 0.000 0.876 251 G HN 1.230 nan 8.290 nan 0.000 0.521 252 S N 1.275 116.870 115.700 -0.176 0.000 2.469 252 S HA -0.053 4.412 4.470 -0.008 0.000 0.238 252 S C 0.764 175.311 174.600 -0.089 0.000 0.998 252 S CA 0.946 59.059 58.200 -0.145 0.000 0.957 252 S CB -0.505 62.538 63.200 -0.262 0.000 0.764 252 S HN 1.412 nan 8.310 nan 0.000 0.514 253 E N 0.006 120.154 120.200 -0.087 0.000 7.683 253 E HA -0.180 4.165 4.350 -0.008 0.000 0.459 253 E C -0.507 176.073 176.600 -0.033 0.000 0.466 253 E CA -0.046 56.324 56.400 -0.051 0.000 0.834 253 E CB -0.464 29.213 29.700 -0.039 0.000 0.971 253 E HN 0.315 nan 8.360 nan 0.000 0.262 269 A N 2.007 124.819 122.820 -0.014 0.000 2.343 269 A HA 0.581 4.897 4.320 -0.008 0.000 0.305 269 A C 0.767 178.335 177.584 -0.026 0.000 1.308 269 A CA -0.522 51.500 52.037 -0.024 0.000 0.949 269 A CB 0.406 19.392 19.000 -0.024 0.000 1.148 269 A HN 0.507 nan 8.150 nan 0.000 0.545 270 N N 1.900 120.579 118.700 -0.036 0.000 2.254 270 N HA 0.023 4.759 4.740 -0.008 0.000 0.190 270 N C 1.398 176.866 175.510 -0.068 0.000 1.107 270 N CA 0.348 53.379 53.050 -0.033 0.000 0.869 270 N CB 0.185 38.659 38.487 -0.021 0.000 0.983 270 N HN 0.740 nan 8.380 nan 0.000 0.487 271 I N -2.438 118.066 120.570 -0.111 0.000 3.111 271 I HA 0.105 4.270 4.170 -0.008 0.000 0.272 271 I C 0.247 176.280 176.117 -0.140 0.000 1.268 271 I CA 1.042 62.219 61.300 -0.206 0.000 1.467 271 I CB -0.416 37.438 38.000 -0.244 0.000 1.087 271 I HN 0.003 nan 8.210 nan 0.000 0.467 272 N N 1.195 119.857 118.700 -0.062 0.000 2.160 272 N HA 0.072 4.807 4.740 -0.008 0.000 0.226 272 N C 1.386 176.908 175.510 0.020 0.000 1.256 272 N CA -0.011 53.030 53.050 -0.014 0.000 0.890 272 N CB 1.139 39.613 38.487 -0.021 0.000 1.116 272 N HN 0.324 nan 8.380 nan 0.000 0.517 273 K N 1.250 121.660 120.400 0.016 0.000 2.001 273 K HA -0.063 4.252 4.320 -0.008 0.000 0.214 273 K C 1.771 178.395 176.600 0.040 0.000 1.050 273 K CA 1.710 58.011 56.287 0.023 0.000 0.934 273 K CB 0.146 32.658 32.500 0.020 0.000 0.718 273 K HN -0.080 nan 8.250 nan 0.000 0.443 274 S N 0.925 116.670 115.700 0.075 0.000 2.372 274 S HA -0.193 4.272 4.470 -0.008 0.000 0.227 274 S C 1.740 176.351 174.600 0.018 0.000 1.044 274 S CA 1.399 59.636 58.200 0.061 0.000 1.050 274 S CB -0.363 62.909 63.200 0.120 0.000 0.901 274 S HN 0.218 nan 8.310 nan 0.000 0.447 275 L N 1.554 122.826 121.223 0.081 0.000 2.005 275 L HA -0.074 4.261 4.340 -0.008 0.000 0.207 275 L C 2.463 179.342 176.870 0.015 0.000 1.072 275 L CA 1.935 56.815 54.840 0.067 0.000 0.744 275 L CB -1.591 40.545 42.059 0.128 0.000 0.895 275 L HN 0.244 nan 8.230 nan 0.000 0.433 276 T N -1.159 113.402 114.554 0.012 0.000 2.684 276 T HA -0.186 4.159 4.350 -0.008 0.000 0.267 276 T C 1.700 176.391 174.700 -0.015 0.000 1.036 276 T CA 1.993 64.089 62.100 -0.007 0.000 1.148 276 T CB -0.479 68.391 68.868 0.004 0.000 0.863 276 T HN 0.440 nan 8.240 nan 0.000 0.436 277 T N 2.621 117.169 114.554 -0.011 0.000 2.708 277 T HA -0.053 4.292 4.350 -0.008 0.000 0.266 277 T C 1.902 176.578 174.700 -0.039 0.000 1.037 277 T CA 0.922 63.010 62.100 -0.021 0.000 1.146 277 T CB -0.600 68.261 68.868 -0.011 0.000 0.865 277 T HN 0.142 nan 8.240 nan 0.000 0.435 278 L N 1.852 123.043 121.223 -0.053 0.000 2.089 278 L HA -0.064 4.272 4.340 -0.008 0.000 0.213 278 L C 2.468 179.279 176.870 -0.098 0.000 1.079 278 L CA 2.164 56.948 54.840 -0.094 0.000 0.758 278 L CB -1.206 40.778 42.059 -0.126 0.000 0.891 278 L HN 0.311 nan 8.230 nan 0.000 0.433 279 G N -1.134 107.604 108.800 -0.104 0.000 2.408 279 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.217 279 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.217 279 G C 1.664 176.653 174.900 0.148 0.000 1.150 279 G CA 0.718 45.781 45.100 -0.061 0.000 0.776 279 G HN 0.424 nan 8.290 nan 0.000 0.542 280 K N 0.051 120.481 120.400 0.051 0.000 2.001 280 K HA 0.004 4.319 4.320 -0.008 0.000 0.208 280 K C 2.615 179.203 176.600 -0.020 0.000 1.048 280 K CA 1.018 57.324 56.287 0.031 0.000 0.932 280 K CB -0.498 31.997 32.500 -0.009 0.000 0.715 280 K HN 0.186 nan 8.250 nan 0.000 0.437 281 V N 2.463 122.333 119.914 -0.074 0.000 2.231 281 V HA -0.297 3.818 4.120 -0.008 0.000 0.248 281 V C 2.335 178.389 176.094 -0.065 0.000 1.054 281 V CA 1.838 64.051 62.300 -0.146 0.000 1.015 281 V CB -0.473 31.250 31.823 -0.167 0.000 0.638 281 V HN 0.291 nan 8.190 nan 0.000 0.444 282 I N 0.158 120.723 120.570 -0.009 0.000 2.145 282 I HA -0.308 3.857 4.170 -0.008 0.000 0.244 282 I C 2.536 178.681 176.117 0.048 0.000 1.075 282 I CA 2.076 63.401 61.300 0.041 0.000 1.332 282 I CB -0.532 37.525 38.000 0.096 0.000 1.033 282 I HN 0.322 nan 8.210 nan 0.000 0.410 283 S N 0.695 116.433 115.700 0.064 0.000 2.368 283 S HA -0.083 4.382 4.470 -0.008 0.000 0.224 283 S C 2.244 176.840 174.600 -0.006 0.000 1.029 283 S CA 1.157 59.368 58.200 0.019 0.000 0.988 283 S CB -0.370 62.848 63.200 0.030 0.000 0.838 283 S HN 0.550 nan 8.310 nan 0.000 0.462 284 A N 1.425 124.232 122.820 -0.022 0.000 1.972 284 A HA 0.054 4.369 4.320 -0.008 0.000 0.219 284 A C 2.098 179.661 177.584 -0.035 0.000 1.169 284 A CA 0.978 52.991 52.037 -0.041 0.000 0.635 284 A CB -0.659 18.295 19.000 -0.077 0.000 0.810 284 A HN 0.441 nan 8.150 nan 0.000 0.446 285 L N -0.983 120.222 121.223 -0.030 0.000 2.056 285 L HA -0.143 4.193 4.340 -0.008 0.000 0.207 285 L C 3.046 179.922 176.870 0.010 0.000 1.078 285 L CA 0.976 55.814 54.840 -0.003 0.000 0.749 285 L CB -0.499 41.572 42.059 0.020 0.000 0.901 285 L HN 0.423 nan 8.230 nan 0.000 0.433 286 A N -0.744 122.082 122.820 0.010 0.000 2.019 286 A HA -0.170 4.145 4.320 -0.008 0.000 0.219 286 A C 2.220 179.804 177.584 0.000 0.000 1.164 286 A CA 1.270 53.314 52.037 0.010 0.000 0.644 286 A CB -0.260 18.745 19.000 0.007 0.000 0.805 286 A HN 0.317 nan 8.150 nan 0.000 0.449 287 E N -0.533 119.663 120.200 -0.006 0.000 2.112 287 E HA -0.013 4.332 4.350 -0.008 0.000 0.190 287 E C 1.072 177.669 176.600 -0.005 0.000 0.979 287 E CA 0.104 56.499 56.400 -0.009 0.000 0.814 287 E CB -0.213 29.478 29.700 -0.014 0.000 0.762 287 E HN 0.648 nan 8.360 nan 0.000 0.460 303 F N -0.587 119.355 119.950 -0.013 0.000 2.149 303 F HA 0.144 4.667 4.527 -0.008 0.000 0.497 303 F C -0.934 174.820 175.800 -0.077 0.000 1.282 303 F CA -0.512 57.472 58.000 -0.026 0.000 1.585 303 F CB -2.062 36.940 39.000 0.003 0.000 2.847 303 F HN 0.933 nan 8.300 nan 0.000 0.683 304 I N 5.401 125.900 120.570 -0.119 0.000 2.533 304 I HA 0.429 4.594 4.170 -0.008 0.000 0.290 304 I C -1.923 174.038 176.117 -0.260 0.000 1.056 304 I CA -1.622 59.510 61.300 -0.280 0.000 1.057 304 I CB 2.146 39.787 38.000 -0.598 0.000 1.240 304 I HN 0.560 nan 8.210 nan 0.000 0.423 305 P HA 0.004 nan 4.420 nan 0.000 0.269 305 P C 0.716 177.963 177.300 -0.089 0.000 1.601 305 P CA 0.117 63.138 63.100 -0.132 0.000 0.831 305 P CB -0.224 31.416 31.700 -0.099 0.000 1.688 306 Y N 1.346 121.616 120.300 -0.050 0.000 2.132 306 Y HA -0.236 4.308 4.550 -0.009 0.000 0.280 306 Y C 2.362 178.218 175.900 -0.073 0.000 1.193 306 Y CA 1.524 59.610 58.100 -0.024 0.000 1.157 306 Y CB -0.780 37.689 38.460 0.016 0.000 0.966 306 Y HN 0.037 nan 8.280 nan 0.000 0.511 307 R N 0.275 120.742 120.500 -0.056 0.000 2.339 307 R HA -0.073 4.262 4.340 -0.008 0.000 0.199 307 R C 0.915 177.095 176.300 -0.201 0.000 1.018 307 R CA 0.644 56.529 56.100 -0.359 0.000 1.036 307 R CB -0.522 29.469 30.300 -0.514 0.000 0.899 307 R HN 0.405 nan 8.270 nan 0.000 0.473 308 D N 0.711 121.062 120.400 -0.083 0.000 2.348 308 D HA -0.033 4.602 4.640 -0.008 0.000 0.216 308 D C 0.181 176.478 176.300 -0.006 0.000 0.970 308 D CA 0.600 54.568 54.000 -0.053 0.000 0.889 308 D CB 0.330 41.105 40.800 -0.042 0.000 0.912 308 D HN 0.204 nan 8.370 nan 0.000 0.524 309 S N -2.281 113.444 115.700 0.041 0.000 2.537 309 S HA 0.262 4.727 4.470 -0.008 0.000 0.271 309 S C 0.776 175.492 174.600 0.193 0.000 1.148 309 S CA -0.830 57.427 58.200 0.094 0.000 0.868 309 S CB 1.637 64.877 63.200 0.067 0.000 1.115 309 S HN -0.211 nan 8.310 nan 0.000 0.461 310 V N 1.808 121.846 119.914 0.206 0.000 2.287 310 V HA -0.156 3.959 4.120 -0.008 0.000 0.248 310 V C 2.406 178.603 176.094 0.172 0.000 1.053 310 V CA 2.321 64.765 62.300 0.240 0.000 1.027 310 V CB -0.947 30.971 31.823 0.159 0.000 0.646 310 V HN 0.841 nan 8.190 nan 0.000 0.447 311 L N 0.970 122.256 121.223 0.106 0.000 2.012 311 L HA -0.191 4.144 4.340 -0.008 0.000 0.210 311 L C 2.681 179.573 176.870 0.037 0.000 1.073 311 L CA 2.953 57.806 54.840 0.022 0.000 0.748 311 L CB -1.061 40.930 42.059 -0.113 0.000 0.891 311 L HN 0.618 nan 8.230 nan 0.000 0.431 312 T N -4.705 109.903 114.554 0.090 0.000 2.985 312 T HA -0.192 4.153 4.350 -0.008 0.000 0.266 312 T C 1.691 176.557 174.700 0.276 0.000 1.076 312 T CA 0.699 62.891 62.100 0.154 0.000 1.135 312 T CB -0.912 68.047 68.868 0.153 0.000 0.890 312 T HN 0.523 nan 8.240 nan 0.000 0.480 313 W N 2.260 123.591 121.300 0.053 0.000 2.378 313 W HA 0.162 4.817 4.660 -0.008 0.000 0.313 313 W C 1.832 178.332 176.519 -0.032 0.000 1.197 313 W CA 0.193 57.552 57.345 0.023 0.000 1.304 313 W CB -1.003 28.470 29.460 0.022 0.000 1.148 313 W HN 0.238 nan 8.180 nan 0.000 0.494 314 L N 0.130 121.392 121.223 0.064 0.000 2.046 314 L HA -0.197 4.138 4.340 -0.008 0.000 0.208 314 L C 2.155 179.000 176.870 -0.042 0.000 1.077 314 L CA 1.127 55.915 54.840 -0.086 0.000 0.747 314 L CB -0.921 41.090 42.059 -0.080 0.000 0.896 314 L HN -0.118 nan 8.230 nan 0.000 0.432 315 L N -0.645 120.570 121.223 -0.013 0.000 2.629 315 L HA 0.059 4.394 4.340 -0.008 0.000 0.230 315 L C 2.286 179.123 176.870 -0.054 0.000 1.151 315 L CA -0.104 54.715 54.840 -0.035 0.000 0.924 315 L CB -0.413 41.608 42.059 -0.064 0.000 1.137 315 L HN 0.209 nan 8.230 nan 0.000 0.457 316 R N 1.012 121.452 120.500 -0.100 0.000 2.112 316 R HA -0.217 4.118 4.340 -0.008 0.000 0.242 316 R C 1.819 177.952 176.300 -0.279 0.000 1.137 316 R CA 1.863 57.736 56.100 -0.379 0.000 0.944 316 R CB 0.077 30.043 30.300 -0.557 0.000 0.857 316 R HN 0.278 nan 8.270 nan 0.000 0.435 317 E N 0.284 120.389 120.200 -0.158 0.000 2.268 317 E HA -0.138 4.208 4.350 -0.008 0.000 0.195 317 E C 1.478 178.063 176.600 -0.026 0.000 0.995 317 E CA 1.161 57.512 56.400 -0.082 0.000 0.836 317 E CB -0.304 29.368 29.700 -0.046 0.000 0.763 317 E HN 0.546 nan 8.360 nan 0.000 0.491 318 N N -0.271 118.418 118.700 -0.017 0.000 2.376 318 N HA -0.062 4.673 4.740 -0.008 0.000 0.177 318 N C 1.339 176.870 175.510 0.034 0.000 1.024 318 N CA 0.229 53.292 53.050 0.021 0.000 0.893 318 N CB 0.135 38.636 38.487 0.025 0.000 0.980 318 N HN -0.012 nan 8.380 nan 0.000 0.439 319 L N -0.617 120.622 121.223 0.027 0.000 2.034 319 L HA 0.151 4.487 4.340 -0.008 0.000 0.203 319 L C 1.992 178.931 176.870 0.115 0.000 1.074 319 L CA 1.655 56.540 54.840 0.076 0.000 0.748 319 L CB -1.165 40.989 42.059 0.159 0.000 0.905 319 L HN 0.202 nan 8.230 nan 0.000 0.439 320 G N -1.984 106.900 108.800 0.140 0.000 3.441 320 G HA2 0.417 4.372 3.960 -0.008 0.000 0.263 320 G HA3 0.417 4.372 3.960 -0.008 0.000 0.263 320 G C 0.576 175.522 174.900 0.077 0.000 1.014 320 G CA 0.484 45.670 45.100 0.143 0.000 0.833 320 G HN 0.494 nan 8.290 nan 0.000 0.514 321 G N 0.308 109.127 108.800 0.032 0.000 2.736 321 G HA2 0.332 4.287 3.960 -0.008 0.000 0.229 321 G HA3 0.332 4.287 3.960 -0.008 0.000 0.229 321 G C -0.365 174.550 174.900 0.025 0.000 1.380 321 G CA -0.749 44.359 45.100 0.014 0.000 1.040 321 G HN 0.107 nan 8.290 nan 0.000 0.568 322 N N 0.099 118.816 118.700 0.027 0.000 2.671 322 N HA 0.330 5.065 4.740 -0.008 0.000 0.274 322 N C -0.611 174.932 175.510 0.055 0.000 1.188 322 N CA 0.139 53.217 53.050 0.046 0.000 1.065 322 N CB 0.045 38.563 38.487 0.052 0.000 1.415 322 N HN 0.461 nan 8.380 nan 0.000 0.511 323 S N 2.097 117.821 115.700 0.041 0.000 2.537 323 S HA 0.425 4.890 4.470 -0.008 0.000 0.271 323 S C -1.440 173.154 174.600 -0.010 0.000 1.148 323 S CA -0.928 57.297 58.200 0.042 0.000 0.868 323 S CB 0.746 63.978 63.200 0.052 0.000 1.115 323 S HN 0.371 nan 8.310 nan 0.000 0.461 324 R N 2.923 123.400 120.500 -0.039 0.000 2.205 324 R HA 0.396 4.731 4.340 -0.008 0.000 0.342 324 R C -0.640 175.674 176.300 0.023 0.000 1.058 324 R CA -0.175 55.851 56.100 -0.123 0.000 0.904 324 R CB 0.677 30.791 30.300 -0.310 0.000 1.089 324 R HN 0.644 nan 8.270 nan 0.000 0.471 325 T N 1.229 115.817 114.554 0.058 0.000 2.855 325 T HA 0.684 5.029 4.350 -0.008 0.000 0.281 325 T C -0.590 174.202 174.700 0.153 0.000 1.007 325 T CA -0.517 61.671 62.100 0.146 0.000 1.009 325 T CB 1.919 70.902 68.868 0.191 0.000 0.983 325 T HN 0.597 nan 8.240 nan 0.000 0.455 326 A N 3.189 126.103 122.820 0.157 0.000 2.449 326 A HA 0.815 5.130 4.320 -0.008 0.000 0.302 326 A C -0.766 176.707 177.584 -0.186 0.000 1.048 326 A CA -0.789 51.283 52.037 0.059 0.000 0.708 326 A CB 1.609 20.654 19.000 0.074 0.000 1.274 326 A HN 0.837 nan 8.150 nan 0.000 0.410 327 M N 2.538 121.936 119.600 -0.338 0.000 2.508 327 M HA 0.694 5.169 4.480 -0.008 0.000 0.327 327 M C -1.838 174.220 176.300 -0.402 0.000 1.160 327 M CA -0.631 54.162 55.300 -0.844 0.000 0.980 327 M CB 1.705 33.882 32.600 -0.704 0.000 1.693 327 M HN 0.401 nan 8.290 nan 0.000 0.452 328 V N 3.901 123.585 119.914 -0.384 0.000 2.409 328 V HA 0.567 4.682 4.120 -0.008 0.000 0.290 328 V C -0.308 175.719 176.094 -0.111 0.000 1.017 328 V CA -0.796 61.412 62.300 -0.153 0.000 0.841 328 V CB 1.194 32.973 31.823 -0.073 0.000 1.003 328 V HN 0.924 nan 8.190 nan 0.000 0.426 329 A N 4.340 127.092 122.820 -0.114 0.000 2.260 329 A HA 0.833 5.149 4.320 -0.008 0.000 0.312 329 A C 0.527 178.071 177.584 -0.066 0.000 1.321 329 A CA -0.101 51.899 52.037 -0.062 0.000 0.928 329 A CB 0.508 19.433 19.000 -0.124 0.000 1.158 329 A HN 1.205 nan 8.150 nan 0.000 0.542 330 A N 3.014 125.811 122.820 -0.039 0.000 2.388 330 A HA 0.696 5.011 4.320 -0.008 0.000 0.257 330 A C -0.264 177.277 177.584 -0.072 0.000 1.095 330 A CA -0.076 51.934 52.037 -0.045 0.000 0.791 330 A CB 0.048 19.030 19.000 -0.029 0.000 1.029 330 A HN 0.947 nan 8.150 nan 0.000 0.489 331 L N 1.344 122.522 121.223 -0.074 0.000 2.455 331 L HA 0.486 4.821 4.340 -0.008 0.000 0.264 331 L C 0.233 177.054 176.870 -0.083 0.000 0.968 331 L CA -0.634 54.158 54.840 -0.081 0.000 0.827 331 L CB 2.053 44.063 42.059 -0.081 0.000 1.317 331 L HN 0.672 nan 8.230 nan 0.000 0.407 332 S N 2.418 118.080 115.700 -0.064 0.000 2.580 332 S HA 0.431 4.896 4.470 -0.008 0.000 0.274 332 S C -1.654 172.906 174.600 -0.067 0.000 1.329 332 S CA -0.971 57.201 58.200 -0.047 0.000 1.036 332 S CB 0.990 64.191 63.200 0.000 0.000 0.919 332 S HN 0.616 nan 8.310 nan 0.000 0.515 333 P HA 0.240 nan 4.420 nan 0.000 0.257 333 P C 0.054 177.368 177.300 0.023 0.000 1.241 333 P CA 0.038 63.010 63.100 -0.214 0.000 0.816 333 P CB -0.021 31.261 31.700 -0.697 0.000 1.150 334 A N 1.656 124.579 122.820 0.172 0.000 2.407 334 A HA 0.169 4.484 4.320 -0.008 0.000 0.248 334 A C 1.122 178.817 177.584 0.184 0.000 1.082 334 A CA -0.020 52.184 52.037 0.278 0.000 0.785 334 A CB 0.139 19.288 19.000 0.248 0.000 1.020 334 A HN 0.038 nan 8.150 nan 0.000 0.489 335 D N 1.762 122.267 120.400 0.175 0.000 2.144 335 D HA -0.247 4.388 4.640 -0.008 0.000 0.200 335 D C 1.427 177.812 176.300 0.141 0.000 0.978 335 D CA 1.664 55.756 54.000 0.153 0.000 0.833 335 D CB -0.768 40.092 40.800 0.100 0.000 0.961 335 D HN 0.672 nan 8.370 nan 0.000 0.470 336 I N -2.353 118.280 120.570 0.105 0.000 2.850 336 I HA -0.068 4.097 4.170 -0.008 0.000 0.266 336 I C 0.496 176.672 176.117 0.099 0.000 1.257 336 I CA 1.011 62.363 61.300 0.086 0.000 1.465 336 I CB -0.388 37.646 38.000 0.057 0.000 1.091 336 I HN -0.168 nan 8.210 nan 0.000 0.467 337 N N -0.097 118.671 118.700 0.114 0.000 2.275 337 N HA 0.042 4.777 4.740 -0.008 0.000 0.236 337 N C 0.955 176.522 175.510 0.096 0.000 1.154 337 N CA -0.171 52.931 53.050 0.087 0.000 0.866 337 N CB 0.029 38.548 38.487 0.052 0.000 1.093 337 N HN 0.465 nan 8.380 nan 0.000 0.515 338 Y N 2.240 122.564 120.300 0.040 0.000 2.102 338 Y HA -0.288 4.257 4.550 -0.009 0.000 0.280 338 Y C 1.577 177.504 175.900 0.046 0.000 1.178 338 Y CA 1.955 60.083 58.100 0.046 0.000 1.146 338 Y CB 0.157 38.647 38.460 0.050 0.000 0.968 338 Y HN 0.028 nan 8.280 nan 0.000 0.504 339 D N -0.114 120.341 120.400 0.091 0.000 2.097 339 D HA -0.157 4.478 4.640 -0.008 0.000 0.195 339 D C 1.927 178.197 176.300 -0.050 0.000 0.989 339 D CA 1.715 55.725 54.000 0.016 0.000 0.827 339 D CB -0.309 40.556 40.800 0.108 0.000 0.966 339 D HN 0.452 nan 8.370 nan 0.000 0.456 340 E N 0.283 120.471 120.200 -0.021 0.000 2.038 340 E HA -0.125 4.220 4.350 -0.008 0.000 0.195 340 E C 2.211 178.771 176.600 -0.068 0.000 1.000 340 E CA 1.438 57.819 56.400 -0.032 0.000 0.803 340 E CB -0.566 29.119 29.700 -0.025 0.000 0.750 340 E HN 0.197 nan 8.360 nan 0.000 0.448 341 T N 1.093 115.586 114.554 -0.101 0.000 2.777 341 T HA -0.117 4.228 4.350 -0.008 0.000 0.266 341 T C 1.763 176.350 174.700 -0.189 0.000 1.040 341 T CA 1.009 63.031 62.100 -0.130 0.000 1.141 341 T CB -0.293 68.507 68.868 -0.112 0.000 0.868 341 T HN 0.038 nan 8.240 nan 0.000 0.444 342 L N 1.331 122.381 121.223 -0.289 0.000 2.046 342 L HA 0.022 4.357 4.340 -0.008 0.000 0.208 342 L C 2.559 179.356 176.870 -0.122 0.000 1.077 342 L CA 1.763 56.432 54.840 -0.284 0.000 0.747 342 L CB -1.144 40.667 42.059 -0.414 0.000 0.896 342 L HN 0.190 nan 8.230 nan 0.000 0.432 343 S N -1.406 114.268 115.700 -0.043 0.000 2.359 343 S HA -0.235 4.230 4.470 -0.008 0.000 0.224 343 S C 1.938 176.656 174.600 0.197 0.000 1.035 343 S CA 2.071 60.335 58.200 0.106 0.000 1.018 343 S CB -0.549 62.721 63.200 0.116 0.000 0.876 343 S HN 0.687 nan 8.310 nan 0.000 0.448 344 T N 2.902 117.512 114.554 0.093 0.000 2.652 344 T HA -0.043 4.302 4.350 -0.008 0.000 0.267 344 T C 1.772 176.522 174.700 0.082 0.000 1.039 344 T CA 1.689 63.873 62.100 0.140 0.000 1.153 344 T CB -0.561 68.301 68.868 -0.011 0.000 0.863 344 T HN 0.346 nan 8.240 nan 0.000 0.428 345 L N 0.310 121.451 121.223 -0.137 0.000 2.127 345 L HA -0.130 4.205 4.340 -0.008 0.000 0.211 345 L C 2.841 179.595 176.870 -0.194 0.000 1.089 345 L CA 1.427 56.050 54.840 -0.362 0.000 0.757 345 L CB -0.481 40.982 42.059 -0.993 0.000 0.899 345 L HN 0.171 nan 8.230 nan 0.000 0.434 346 R N -1.584 118.889 120.500 -0.046 0.000 2.090 346 R HA -0.109 4.226 4.340 -0.008 0.000 0.228 346 R C 2.193 178.489 176.300 -0.007 0.000 1.110 346 R CA 1.169 57.316 56.100 0.078 0.000 0.973 346 R CB -0.243 30.081 30.300 0.041 0.000 0.869 346 R HN 0.278 nan 8.270 nan 0.000 0.440 347 Y N 0.218 120.581 120.300 0.106 0.000 2.337 347 Y HA -0.039 4.506 4.550 -0.008 0.000 0.293 347 Y C 2.425 178.362 175.900 0.061 0.000 1.123 347 Y CA 1.017 59.161 58.100 0.075 0.000 1.201 347 Y CB -0.088 38.416 38.460 0.074 0.000 1.011 347 Y HN 0.090 nan 8.280 nan 0.000 0.545 348 A N -0.175 122.769 122.820 0.206 0.000 1.933 348 A HA -0.242 4.073 4.320 -0.008 0.000 0.218 348 A C 1.807 179.578 177.584 0.311 0.000 1.175 348 A CA 2.053 54.164 52.037 0.123 0.000 0.628 348 A CB -0.827 18.098 19.000 -0.126 0.000 0.814 348 A HN 0.484 nan 8.150 nan 0.000 0.444 349 D N -0.752 119.888 120.400 0.399 0.000 2.117 349 D HA -0.142 4.493 4.640 -0.008 0.000 0.197 349 D C 2.183 178.593 176.300 0.183 0.000 0.987 349 D CA 1.322 55.542 54.000 0.368 0.000 0.829 349 D CB -0.084 40.930 40.800 0.357 0.000 0.961 349 D HN 0.420 nan 8.370 nan 0.000 0.460 350 R N 0.066 120.629 120.500 0.105 0.000 2.092 350 R HA -0.010 4.325 4.340 -0.008 0.000 0.231 350 R C 2.403 178.747 176.300 0.074 0.000 1.119 350 R CA 1.038 57.165 56.100 0.044 0.000 0.970 350 R CB -0.360 29.917 30.300 -0.038 0.000 0.864 350 R HN 0.180 nan 8.270 nan 0.000 0.440 351 A N 1.781 124.668 122.820 0.110 0.000 1.908 351 A HA -0.207 4.108 4.320 -0.008 0.000 0.218 351 A C 1.963 179.614 177.584 0.112 0.000 1.181 351 A CA 1.399 53.509 52.037 0.122 0.000 0.627 351 A CB -0.367 18.720 19.000 0.144 0.000 0.818 351 A HN 0.188 nan 8.150 nan 0.000 0.445 352 K N -0.590 119.886 120.400 0.126 0.000 2.160 352 K HA -0.226 4.089 4.320 -0.008 0.000 0.206 352 K C 2.027 178.666 176.600 0.066 0.000 1.047 352 K CA 1.849 58.200 56.287 0.106 0.000 0.930 352 K CB -0.190 32.386 32.500 0.128 0.000 0.720 352 K HN 0.683 nan 8.250 nan 0.000 0.450 353 Q N 0.164 119.999 119.800 0.057 0.000 2.472 353 Q HA 0.068 4.403 4.340 -0.008 0.000 0.208 353 Q C 0.270 176.292 176.000 0.036 0.000 0.958 353 Q CA 0.187 56.011 55.803 0.035 0.000 0.932 353 Q CB 0.156 28.909 28.738 0.024 0.000 1.007 353 Q HN 0.299 nan 8.270 nan 0.000 0.508 354 I N 1.665 122.266 120.570 0.052 0.000 2.496 354 I HA 0.116 4.281 4.170 -0.008 0.000 0.285 354 I C 0.204 176.349 176.117 0.046 0.000 1.080 354 I CA -0.018 61.314 61.300 0.054 0.000 1.404 354 I CB 0.624 38.669 38.000 0.075 0.000 1.403 354 I HN 0.013 nan 8.210 nan 0.000 0.539 355 R N 5.754 126.277 120.500 0.038 0.000 2.513 355 R HA 0.416 4.751 4.340 -0.008 0.000 0.301 355 R C -1.282 175.036 176.300 0.031 0.000 0.968 355 R CA -0.650 55.466 56.100 0.028 0.000 0.872 355 R CB 1.248 31.559 30.300 0.020 0.000 1.177 355 R HN 0.599 nan 8.270 nan 0.000 0.444 356 N N 1.550 120.263 118.700 0.021 0.000 2.284 356 N HA 0.134 4.869 4.740 -0.008 0.000 0.300 356 N C -1.163 174.353 175.510 0.010 0.000 1.047 356 N CA -0.450 52.614 53.050 0.023 0.000 0.821 356 N CB 2.310 40.813 38.487 0.026 0.000 1.337 356 N HN 0.481 nan 8.380 nan 0.000 0.482 357 T N 1.026 115.593 114.554 0.022 0.000 2.752 357 T HA 0.359 4.704 4.350 -0.008 0.000 0.295 357 T C -0.062 174.658 174.700 0.033 0.000 0.923 357 T CA -0.447 61.668 62.100 0.025 0.000 1.112 357 T CB -0.484 68.402 68.868 0.030 0.000 0.884 357 T HN 0.292 nan 8.240 nan 0.000 0.525 358 V N 3.296 123.232 119.914 0.037 0.000 2.628 358 V HA 0.976 5.091 4.120 -0.008 0.000 0.306 358 V C -0.334 175.868 176.094 0.181 0.000 1.045 358 V CA -0.864 61.487 62.300 0.086 0.000 0.905 358 V CB 1.802 33.616 31.823 -0.015 0.000 0.997 358 V HN 0.971 nan 8.190 nan 0.000 0.436 359 S N 2.705 118.535 115.700 0.217 0.000 2.548 359 S HA 0.640 5.105 4.470 -0.008 0.000 0.276 359 S C -0.641 173.982 174.600 0.039 0.000 1.129 359 S CA -0.405 57.884 58.200 0.147 0.000 0.931 359 S CB 1.335 64.574 63.200 0.065 0.000 1.068 359 S HN 1.937 nan 8.310 nan 0.000 0.480 360 V N 2.863 122.654 119.914 -0.205 0.000 2.763 360 V HA 0.286 4.401 4.120 -0.008 0.000 0.306 360 V C -0.564 175.427 176.094 -0.171 0.000 1.059 360 V CA -0.034 62.007 62.300 -0.432 0.000 1.138 360 V CB 0.254 31.741 31.823 -0.561 0.000 0.940 360 V HN 0.932 nan 8.190 nan 0.000 0.489 361 N N 6.452 125.075 118.700 -0.128 0.000 2.500 361 N HA 0.388 5.123 4.740 -0.008 0.000 0.236 361 N C -0.569 174.971 175.510 0.050 0.000 1.022 361 N CA -0.033 52.998 53.050 -0.032 0.000 0.935 361 N CB 0.482 38.955 38.487 -0.024 0.000 1.147 361 N HN 0.881 nan 8.380 nan 0.000 0.512 362 H N 0.000 119.014 119.070 -0.093 0.000 2.539 362 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 362 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 362 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 362 H HN 0.000 nan 8.280 nan 0.000 0.496