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 1o7l_1_C DATA FIRST_RESID 2 DATA SEQUENCE QAEILLTLKL QQKLFADPRR ISLLKHIALS GSISQGAKDA GISYKSAWDA DATA SEQUENCE INEMNQLSEH ILVERXXXXX GGGGAVLTRY GQRLIQLYDL LAQIQQKAFD DATA SEQUENCE VLSDDDALPL NSLLAAISRF SLQTSARNQW FGTITARDHD DVQQHVDVLL DATA SEQUENCE ADGKTRLKVA ITAQSGARLG LDEGKEVLIL LKAPWVGITQ DEAVAQNADN DATA SEQUENCE QLPGIISHIE RGAEQCEVLM ALPDGQTLCA TVPVNEATSL QQGQNVTAYF DATA SEQUENCE NADSVIIATL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.082 176.000 0.137 0.000 1.003 2 Q CA 0.000 55.884 55.803 0.134 0.000 1.022 2 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 3 A N 2.139 125.090 122.820 0.218 0.000 2.282 3 A HA 0.758 5.076 4.320 -0.003 0.000 0.319 3 A C -0.700 176.836 177.584 -0.080 0.000 1.121 3 A CA -0.417 51.622 52.037 0.004 0.000 0.836 3 A CB 0.842 19.725 19.000 -0.196 0.000 1.146 3 A HN 0.628 nan 8.150 nan 0.000 0.494 4 E N 0.391 120.513 120.200 -0.131 0.000 2.183 4 E HA 0.527 4.875 4.350 -0.003 0.000 0.271 4 E C -0.693 175.793 176.600 -0.189 0.000 0.919 4 E CA -0.270 56.061 56.400 -0.114 0.000 0.781 4 E CB 2.087 31.753 29.700 -0.058 0.000 1.140 4 E HN 0.604 nan 8.360 nan 0.000 0.402 5 I N 0.342 120.798 120.570 -0.189 0.000 2.406 5 I HA 0.480 4.648 4.170 -0.003 0.000 0.290 5 I C -1.026 175.023 176.117 -0.114 0.000 0.999 5 I CA -0.973 60.206 61.300 -0.201 0.000 1.124 5 I CB 0.810 38.644 38.000 -0.276 0.000 1.289 5 I HN 0.313 nan 8.210 nan 0.000 0.441 6 L N 6.190 127.360 121.223 -0.088 0.000 2.317 6 L HA 0.498 4.836 4.340 -0.003 0.000 0.281 6 L C -0.682 176.163 176.870 -0.043 0.000 1.024 6 L CA -0.884 53.936 54.840 -0.034 0.000 0.810 6 L CB 2.023 44.078 42.059 -0.007 0.000 1.240 6 L HN 0.552 nan 8.230 nan 0.000 0.427 7 L N 2.655 123.858 121.223 -0.033 0.000 2.264 7 L HA 0.346 4.684 4.340 -0.003 0.000 0.287 7 L C -0.062 176.836 176.870 0.047 0.000 1.039 7 L CA 0.323 55.109 54.840 -0.090 0.000 0.829 7 L CB 1.256 43.105 42.059 -0.351 0.000 1.211 7 L HN 0.504 nan 8.230 nan 0.000 0.427 8 T N 6.143 120.722 114.554 0.042 0.000 3.005 8 T HA 0.307 4.655 4.350 -0.003 0.000 0.323 8 T C -0.304 174.450 174.700 0.091 0.000 1.131 8 T CA -0.195 61.957 62.100 0.087 0.000 0.977 8 T CB 0.054 68.953 68.868 0.052 0.000 1.055 8 T HN 0.293 nan 8.240 nan 0.000 0.562 9 L N 5.607 126.925 121.223 0.158 0.000 2.268 9 L HA 0.408 4.746 4.340 -0.003 0.000 0.289 9 L C 0.209 177.200 176.870 0.202 0.000 1.064 9 L CA -0.369 54.567 54.840 0.160 0.000 0.824 9 L CB -0.018 42.170 42.059 0.215 0.000 1.202 9 L HN 0.478 nan 8.230 nan 0.000 0.433 10 K N 4.043 124.526 120.400 0.138 0.000 2.164 10 K HA 0.693 5.011 4.320 -0.003 0.000 0.258 10 K C -1.215 175.442 176.600 0.094 0.000 0.951 10 K CA -0.892 55.484 56.287 0.149 0.000 0.844 10 K CB 2.162 34.719 32.500 0.095 0.000 1.099 10 K HN 0.391 nan 8.250 nan 0.000 0.435 11 L N 2.395 123.675 121.223 0.095 0.000 2.329 11 L HA 0.230 4.568 4.340 -0.003 0.000 0.279 11 L C -0.252 176.611 176.870 -0.012 0.000 1.014 11 L CA 0.596 55.406 54.840 -0.050 0.000 0.814 11 L CB 1.240 43.106 42.059 -0.322 0.000 1.257 11 L HN 0.926 nan 8.230 nan 0.000 0.424 12 Q N 2.924 122.705 119.800 -0.031 0.000 2.475 12 Q HA -0.289 4.049 4.340 -0.003 0.000 0.280 12 Q C 0.092 176.097 176.000 0.008 0.000 1.234 12 Q CA 0.987 56.783 55.803 -0.013 0.000 0.873 12 Q CB -0.905 27.826 28.738 -0.012 0.000 1.256 12 Q HN 0.786 nan 8.270 nan 0.000 0.475 13 Q N -1.160 118.648 119.800 0.013 0.000 2.494 13 Q HA -0.200 4.138 4.340 -0.003 0.000 0.266 13 Q C -1.479 174.541 176.000 0.033 0.000 1.053 13 Q CA 2.295 58.110 55.803 0.020 0.000 1.029 13 Q CB -0.755 27.991 28.738 0.014 0.000 1.423 13 Q HN 0.583 nan 8.270 nan 0.000 0.516 14 K N -0.045 120.384 120.400 0.049 0.000 2.422 14 K HA 0.529 4.847 4.320 -0.003 0.000 0.251 14 K C -0.870 175.792 176.600 0.104 0.000 0.933 14 K CA -1.197 55.130 56.287 0.066 0.000 0.798 14 K CB 1.400 33.941 32.500 0.068 0.000 1.238 14 K HN 0.083 nan 8.250 nan 0.000 0.428 15 L N 3.119 124.397 121.223 0.091 0.000 2.584 15 L HA 0.013 4.351 4.340 -0.003 0.000 0.272 15 L C -0.029 176.938 176.870 0.162 0.000 1.195 15 L CA 0.714 55.617 54.840 0.105 0.000 0.920 15 L CB -0.145 41.948 42.059 0.057 0.000 1.173 15 L HN 0.762 nan 8.230 nan 0.000 0.489 16 F N 4.573 124.538 119.950 0.025 0.000 2.479 16 F HA 0.596 5.122 4.527 -0.003 0.000 0.280 16 F C 0.656 176.472 175.800 0.026 0.000 0.982 16 F CA 0.424 58.439 58.000 0.025 0.000 1.276 16 F CB 0.179 39.202 39.000 0.038 0.000 1.137 16 F HN 0.540 nan 8.300 nan 0.000 0.660 17 A N 1.100 123.983 122.820 0.105 0.000 2.375 17 A HA 0.556 4.874 4.320 -0.003 0.000 0.295 17 A C -1.672 175.979 177.584 0.111 0.000 1.066 17 A CA -0.470 51.565 52.037 -0.003 0.000 0.722 17 A CB 0.579 19.634 19.000 0.092 0.000 1.206 17 A HN 0.365 nan 8.150 nan 0.000 0.435 18 D N 2.196 122.600 120.400 0.007 0.000 2.493 18 D HA 0.469 5.107 4.640 -0.003 0.000 0.239 18 D C -2.476 173.809 176.300 -0.025 0.000 1.049 18 D CA -1.706 52.333 54.000 0.064 0.000 1.008 18 D CB 1.083 41.902 40.800 0.032 0.000 1.398 18 D HN 0.063 nan 8.370 nan 0.000 0.513 19 P HA -0.145 nan 4.420 nan 0.000 0.219 19 P C 1.325 178.565 177.300 -0.099 0.000 1.144 19 P CA 1.497 64.595 63.100 -0.003 0.000 0.806 19 P CB 0.211 31.946 31.700 0.057 0.000 0.771 20 R N -0.743 119.710 120.500 -0.078 0.000 2.075 20 R HA 0.052 4.390 4.340 -0.003 0.000 0.220 20 R C 2.242 178.471 176.300 -0.118 0.000 1.118 20 R CA 0.522 56.575 56.100 -0.079 0.000 0.986 20 R CB -0.114 30.162 30.300 -0.041 0.000 0.884 20 R HN -0.117 nan 8.270 nan 0.000 0.439 21 R N 0.810 121.226 120.500 -0.140 0.000 2.127 21 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 21 R C 2.041 178.204 176.300 -0.230 0.000 1.134 21 R CA 0.960 56.955 56.100 -0.175 0.000 0.975 21 R CB -0.369 29.810 30.300 -0.202 0.000 0.865 21 R HN 0.321 nan 8.270 nan 0.000 0.447 22 I N 0.384 120.763 120.570 -0.319 0.000 2.162 22 I HA -0.164 4.005 4.170 -0.003 0.000 0.238 22 I C 2.169 178.130 176.117 -0.260 0.000 1.076 22 I CA 1.123 62.194 61.300 -0.381 0.000 1.353 22 I CB -1.409 36.185 38.000 -0.678 0.000 1.063 22 I HN 0.019 nan 8.210 nan 0.000 0.408 23 S N 1.518 117.077 115.700 -0.235 0.000 2.372 23 S HA -0.235 4.233 4.470 -0.003 0.000 0.227 23 S C 2.013 176.501 174.600 -0.187 0.000 1.044 23 S CA 1.599 59.661 58.200 -0.231 0.000 1.050 23 S CB -0.797 62.295 63.200 -0.180 0.000 0.901 23 S HN 0.380 nan 8.310 nan 0.000 0.447 24 L N 1.978 123.138 121.223 -0.105 0.000 1.997 24 L HA -0.119 4.220 4.340 -0.003 0.000 0.216 24 L C 2.008 178.855 176.870 -0.037 0.000 1.074 24 L CA 1.799 56.618 54.840 -0.035 0.000 0.763 24 L CB -0.758 41.279 42.059 -0.037 0.000 0.890 24 L HN 0.320 nan 8.230 nan 0.000 0.434 25 L N -0.773 120.400 121.223 -0.083 0.000 2.201 25 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 25 L C 2.509 179.343 176.870 -0.060 0.000 1.105 25 L CA 1.023 55.822 54.840 -0.069 0.000 0.775 25 L CB -0.700 41.304 42.059 -0.093 0.000 0.913 25 L HN 0.305 nan 8.230 nan 0.000 0.440 26 K N -0.821 119.514 120.400 -0.109 0.000 2.228 26 K HA -0.090 4.229 4.320 -0.003 0.000 0.202 26 K C 1.711 178.281 176.600 -0.050 0.000 1.051 26 K CA 1.057 57.275 56.287 -0.115 0.000 0.960 26 K CB -0.057 32.322 32.500 -0.201 0.000 0.743 26 K HN 0.521 nan 8.250 nan 0.000 0.458 27 H N 0.116 119.163 119.070 -0.040 0.000 2.465 27 H HA 0.177 4.731 4.556 -0.003 0.000 0.289 27 H C 1.981 177.289 175.328 -0.034 0.000 1.022 27 H CA 0.206 56.233 56.048 -0.034 0.000 1.340 27 H CB 0.315 30.056 29.762 -0.035 0.000 1.437 27 H HN -0.017 nan 8.280 nan 0.000 0.539 28 I N 0.767 121.390 120.570 0.088 0.000 2.700 28 I HA -0.198 3.970 4.170 -0.003 0.000 0.261 28 I C 2.398 178.530 176.117 0.025 0.000 1.219 28 I CA 0.634 61.953 61.300 0.032 0.000 1.463 28 I CB -0.050 37.956 38.000 0.010 0.000 1.092 28 I HN 0.319 nan 8.210 nan 0.000 0.452 29 A N 0.670 123.509 122.820 0.032 0.000 1.903 29 A HA 0.019 4.337 4.320 -0.003 0.000 0.213 29 A C 2.204 179.806 177.584 0.031 0.000 1.185 29 A CA 0.850 52.901 52.037 0.022 0.000 0.628 29 A CB -0.278 18.729 19.000 0.012 0.000 0.830 29 A HN 0.299 nan 8.150 nan 0.000 0.446 30 L N -0.126 121.132 121.223 0.058 0.000 2.056 30 L HA -0.084 4.255 4.340 -0.003 0.000 0.202 30 L C 3.083 179.964 176.870 0.018 0.000 1.086 30 L CA 1.244 56.115 54.840 0.052 0.000 0.758 30 L CB -0.830 41.294 42.059 0.108 0.000 0.912 30 L HN 0.550 nan 8.230 nan 0.000 0.446 31 S N 0.174 115.876 115.700 0.002 0.000 2.392 31 S HA -0.194 4.274 4.470 -0.003 0.000 0.225 31 S C 1.589 176.173 174.600 -0.027 0.000 1.041 31 S CA 1.495 59.672 58.200 -0.039 0.000 1.100 31 S CB -0.954 62.203 63.200 -0.071 0.000 1.029 31 S HN 0.646 nan 8.310 nan 0.000 0.424 32 G N 0.033 108.821 108.800 -0.020 0.000 2.227 32 G HA2 0.040 3.999 3.960 -0.003 0.000 0.168 32 G HA3 0.040 3.999 3.960 -0.003 0.000 0.168 32 G C -0.001 174.884 174.900 -0.025 0.000 1.006 32 G CA 0.182 45.272 45.100 -0.017 0.000 0.684 32 G HN 1.720 nan 8.290 nan 0.000 0.489 33 S N -0.803 114.871 115.700 -0.043 0.000 2.536 33 S HA 0.666 5.134 4.470 -0.003 0.000 0.271 33 S C 0.847 175.393 174.600 -0.090 0.000 1.134 33 S CA -0.491 57.670 58.200 -0.064 0.000 0.897 33 S CB 1.588 64.733 63.200 -0.092 0.000 1.094 33 S HN 0.298 nan 8.310 nan 0.000 0.473 34 I N 1.938 122.459 120.570 -0.082 0.000 2.756 34 I HA -0.168 4.000 4.170 -0.003 0.000 0.262 34 I C 2.394 178.342 176.117 -0.283 0.000 1.225 34 I CA 1.195 62.452 61.300 -0.072 0.000 1.472 34 I CB -0.592 37.455 38.000 0.078 0.000 1.094 34 I HN 0.839 nan 8.210 nan 0.000 0.454 35 S N 0.842 116.231 115.700 -0.517 0.000 2.317 35 S HA -0.172 4.296 4.470 -0.003 0.000 0.212 35 S C 1.873 176.258 174.600 -0.358 0.000 1.030 35 S CA 0.478 58.170 58.200 -0.846 0.000 0.970 35 S CB -0.697 62.060 63.200 -0.738 0.000 0.928 35 S HN 0.411 nan 8.310 nan 0.000 0.451 36 Q N 1.382 121.046 119.800 -0.227 0.000 2.234 36 Q HA -0.026 4.312 4.340 -0.003 0.000 0.206 36 Q C 2.308 178.240 176.000 -0.113 0.000 0.980 36 Q CA 1.193 56.910 55.803 -0.142 0.000 0.869 36 Q CB -0.793 27.873 28.738 -0.119 0.000 0.912 36 Q HN 0.773 nan 8.270 nan 0.000 0.436 37 G N 0.582 109.327 108.800 -0.093 0.000 2.448 37 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 37 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 37 G C 1.408 176.325 174.900 0.028 0.000 1.127 37 G CA 0.820 45.911 45.100 -0.015 0.000 0.766 37 G HN 0.426 nan 8.290 nan 0.000 0.552 38 A N 0.874 123.700 122.820 0.009 0.000 1.874 38 A HA 0.124 4.442 4.320 -0.003 0.000 0.214 38 A C 2.316 179.930 177.584 0.049 0.000 1.189 38 A CA 1.797 53.870 52.037 0.059 0.000 0.615 38 A CB -0.211 18.862 19.000 0.121 0.000 0.830 38 A HN 0.368 nan 8.150 nan 0.000 0.443 39 K N 0.050 120.459 120.400 0.016 0.000 1.991 39 K HA -0.085 4.233 4.320 -0.003 0.000 0.207 39 K C 1.626 178.217 176.600 -0.014 0.000 1.045 39 K CA 1.392 57.682 56.287 0.005 0.000 0.937 39 K CB -0.391 32.100 32.500 -0.014 0.000 0.720 39 K HN 0.297 nan 8.250 nan 0.000 0.438 40 D N 1.100 121.454 120.400 -0.077 0.000 2.154 40 D HA -0.239 4.399 4.640 -0.003 0.000 0.190 40 D C 1.876 178.145 176.300 -0.052 0.000 1.003 40 D CA 2.000 55.885 54.000 -0.193 0.000 0.849 40 D CB -0.422 40.105 40.800 -0.455 0.000 0.942 40 D HN 0.313 nan 8.370 nan 0.000 0.446 41 A N -0.705 122.233 122.820 0.197 0.000 1.898 41 A HA 0.340 4.658 4.320 -0.003 0.000 0.214 41 A C 1.938 179.608 177.584 0.143 0.000 1.183 41 A CA 2.088 54.372 52.037 0.411 0.000 0.622 41 A CB -0.264 18.953 19.000 0.362 0.000 0.824 41 A HN 0.381 nan 8.150 nan 0.000 0.444 42 G N -2.166 106.685 108.800 0.085 0.000 2.861 42 G HA2 0.485 4.443 3.960 -0.003 0.000 0.140 42 G HA3 0.485 4.443 3.960 -0.003 0.000 0.140 42 G C -0.256 174.669 174.900 0.040 0.000 1.440 42 G CA 0.607 45.737 45.100 0.050 0.000 0.907 42 G HN 0.698 nan 8.290 nan 0.000 0.686 43 I N -0.398 120.199 120.570 0.044 0.000 2.614 43 I HA 0.389 4.557 4.170 -0.003 0.000 0.300 43 I C -1.437 174.717 176.117 0.061 0.000 1.825 43 I CA -0.247 61.080 61.300 0.045 0.000 0.951 43 I CB 1.718 39.738 38.000 0.033 0.000 1.487 43 I HN 0.602 nan 8.210 nan 0.000 0.581 44 S N 3.580 119.324 115.700 0.073 0.000 3.598 44 S HA -0.176 4.292 4.470 -0.003 0.000 0.602 44 S C -0.822 173.870 174.600 0.154 0.000 0.614 44 S CA 0.482 58.736 58.200 0.089 0.000 1.417 44 S CB -1.105 62.128 63.200 0.056 0.000 0.922 44 S HN 0.745 nan 8.310 nan 0.000 0.924 45 Y N 4.115 124.433 120.300 0.030 0.000 2.289 45 Y HA 0.514 5.062 4.550 -0.003 0.000 0.332 45 Y C 1.234 177.168 175.900 0.056 0.000 1.324 45 Y CA -0.505 57.623 58.100 0.048 0.000 1.478 45 Y CB 0.297 38.778 38.460 0.035 0.000 1.378 45 Y HN 0.563 nan 8.280 nan 0.000 0.558 46 K N -0.330 119.709 120.400 -0.603 0.000 3.426 46 K HA -0.208 4.110 4.320 -0.003 0.000 0.315 46 K C 0.680 177.231 176.600 -0.081 0.000 1.293 46 K CA 1.415 57.394 56.287 -0.513 0.000 0.955 46 K CB -2.006 30.146 32.500 -0.579 0.000 1.238 46 K HN 0.791 nan 8.250 nan 0.000 0.441 47 S N -3.232 112.491 115.700 0.039 0.000 2.651 47 S HA 0.375 4.843 4.470 -0.003 0.000 0.259 47 S C 1.603 176.269 174.600 0.110 0.000 1.073 47 S CA 0.265 58.508 58.200 0.072 0.000 1.090 47 S CB 0.760 63.985 63.200 0.041 0.000 1.042 47 S HN 0.263 nan 8.310 nan 0.000 0.581 48 A N 0.637 123.556 122.820 0.166 0.000 2.030 48 A HA 0.258 4.576 4.320 -0.003 0.000 0.215 48 A C 1.663 179.365 177.584 0.196 0.000 1.164 48 A CA 0.548 52.687 52.037 0.170 0.000 0.697 48 A CB -1.048 18.093 19.000 0.235 0.000 0.827 48 A HN 0.686 nan 8.150 nan 0.000 0.457 49 W N 1.434 122.781 121.300 0.078 0.000 2.374 49 W HA -0.134 4.524 4.660 -0.003 0.000 0.288 49 W C 1.169 177.695 176.519 0.012 0.000 1.218 49 W CA 1.880 59.262 57.345 0.063 0.000 1.245 49 W CB 0.205 29.659 29.460 -0.011 0.000 1.126 49 W HN 0.364 nan 8.180 nan 0.000 0.545 50 D N -0.216 120.280 120.400 0.159 0.000 2.197 50 D HA -0.053 4.585 4.640 -0.003 0.000 0.212 50 D C 2.314 178.566 176.300 -0.080 0.000 0.963 50 D CA 1.537 55.543 54.000 0.009 0.000 0.864 50 D CB -0.950 39.933 40.800 0.138 0.000 1.009 50 D HN 0.178 nan 8.370 nan 0.000 0.479 51 A N 1.161 123.963 122.820 -0.031 0.000 2.042 51 A HA -0.189 4.129 4.320 -0.003 0.000 0.222 51 A C 2.266 179.768 177.584 -0.136 0.000 1.167 51 A CA 1.145 53.141 52.037 -0.068 0.000 0.649 51 A CB -0.734 18.241 19.000 -0.042 0.000 0.809 51 A HN 0.225 nan 8.150 nan 0.000 0.457 52 I N -1.314 119.163 120.570 -0.156 0.000 2.585 52 I HA -0.110 4.058 4.170 -0.003 0.000 0.254 52 I C 2.220 178.174 176.117 -0.272 0.000 1.129 52 I CA 1.177 62.353 61.300 -0.207 0.000 1.455 52 I CB -0.262 37.626 38.000 -0.187 0.000 1.111 52 I HN 0.356 nan 8.210 nan 0.000 0.433 53 N N 1.058 119.532 118.700 -0.378 0.000 2.396 53 N HA -0.229 4.509 4.740 -0.003 0.000 0.180 53 N C 1.690 177.067 175.510 -0.221 0.000 1.028 53 N CA 1.145 53.939 53.050 -0.426 0.000 0.893 53 N CB 0.125 38.178 38.487 -0.725 0.000 0.967 53 N HN 0.255 nan 8.380 nan 0.000 0.440 54 E N -0.430 119.678 120.200 -0.152 0.000 2.170 54 E HA 0.047 4.395 4.350 -0.003 0.000 0.191 54 E C 1.725 178.319 176.600 -0.011 0.000 0.981 54 E CA 0.805 57.169 56.400 -0.060 0.000 0.830 54 E CB -0.003 29.676 29.700 -0.034 0.000 0.775 54 E HN 0.383 nan 8.360 nan 0.000 0.470 55 M N 0.213 119.747 119.600 -0.111 0.000 2.394 55 M HA -0.041 4.437 4.480 -0.003 0.000 0.264 55 M C 1.432 177.781 176.300 0.081 0.000 1.073 55 M CA 1.096 56.300 55.300 -0.159 0.000 1.111 55 M CB -0.187 32.085 32.600 -0.547 0.000 1.401 55 M HN 0.188 nan 8.290 nan 0.000 0.448 56 N N -0.144 118.539 118.700 -0.029 0.000 2.376 56 N HA -0.127 4.611 4.740 -0.003 0.000 0.177 56 N C 1.756 177.262 175.510 -0.007 0.000 1.024 56 N CA 0.453 53.485 53.050 -0.030 0.000 0.893 56 N CB 0.053 38.480 38.487 -0.101 0.000 0.980 56 N HN 0.465 nan 8.380 nan 0.000 0.439 57 Q N 0.980 120.782 119.800 0.004 0.000 2.269 57 Q HA 0.044 4.382 4.340 -0.003 0.000 0.201 57 Q C 1.695 177.723 176.000 0.047 0.000 0.946 57 Q CA 0.539 56.346 55.803 0.007 0.000 0.877 57 Q CB 0.334 29.067 28.738 -0.008 0.000 0.963 57 Q HN 0.374 nan 8.270 nan 0.000 0.472 58 L N 0.154 121.460 121.223 0.138 0.000 2.354 58 L HA 0.043 4.381 4.340 -0.003 0.000 0.212 58 L C 2.316 179.180 176.870 -0.010 0.000 1.091 58 L CA 0.846 55.752 54.840 0.109 0.000 0.828 58 L CB 0.083 42.292 42.059 0.251 0.000 0.973 58 L HN 0.211 nan 8.230 nan 0.000 0.461 59 S N -1.364 114.374 115.700 0.063 0.000 2.501 59 S HA -0.050 4.418 4.470 -0.003 0.000 0.220 59 S C 1.019 175.644 174.600 0.041 0.000 0.997 59 S CA 0.482 58.659 58.200 -0.039 0.000 0.919 59 S CB 0.252 63.462 63.200 0.017 0.000 0.778 59 S HN 0.365 nan 8.310 nan 0.000 0.523 60 E N 0.148 120.338 120.200 -0.016 0.000 2.868 60 E HA -0.209 4.139 4.350 -0.003 0.000 0.278 60 E C -0.599 175.795 176.600 -0.344 0.000 1.009 60 E CA 0.883 57.212 56.400 -0.118 0.000 0.856 60 E CB -2.191 27.450 29.700 -0.098 0.000 1.428 60 E HN 0.914 nan 8.360 nan 0.000 0.423 61 H N -1.447 117.465 119.070 -0.263 0.000 2.990 61 H HA 0.574 5.128 4.556 -0.003 0.000 0.343 61 H C -0.435 174.748 175.328 -0.241 0.000 1.270 61 H CA -0.481 55.358 56.048 -0.349 0.000 1.118 61 H CB 0.888 30.125 29.762 -0.875 0.000 1.861 61 H HN -0.019 nan 8.280 nan 0.000 0.544 62 I N 2.871 123.418 120.570 -0.038 0.000 2.312 62 I HA 0.085 4.253 4.170 -0.003 0.000 0.290 62 I C 0.880 177.003 176.117 0.010 0.000 1.008 62 I CA 0.088 61.372 61.300 -0.027 0.000 1.226 62 I CB 0.946 38.937 38.000 -0.016 0.000 1.371 62 I HN 0.613 nan 8.210 nan 0.000 0.468 63 L N 5.902 127.122 121.223 -0.004 0.000 2.375 63 L HA 0.165 4.503 4.340 -0.003 0.000 0.215 63 L C 0.165 177.040 176.870 0.009 0.000 1.108 63 L CA 0.738 55.594 54.840 0.027 0.000 0.830 63 L CB 0.163 42.218 42.059 -0.007 0.000 0.959 63 L HN 0.327 nan 8.230 nan 0.000 0.457 64 V N 0.118 120.021 119.914 -0.017 0.000 2.711 64 V HA 0.149 4.267 4.120 -0.003 0.000 0.304 64 V C -0.720 175.368 176.094 -0.010 0.000 1.097 64 V CA -0.873 61.420 62.300 -0.013 0.000 0.906 64 V CB 2.049 33.854 31.823 -0.030 0.000 1.015 64 V HN 0.224 nan 8.190 nan 0.000 0.427 65 E N 5.096 125.301 120.200 0.009 0.000 2.115 65 E HA 0.629 4.977 4.350 -0.003 0.000 0.282 65 E C -0.466 176.149 176.600 0.025 0.000 0.987 65 E CA -0.823 55.587 56.400 0.015 0.000 0.797 65 E CB 1.567 31.280 29.700 0.021 0.000 1.086 65 E HN 0.538 nan 8.360 nan 0.000 0.397 73 G N 0.202 109.010 108.800 0.013 0.000 2.565 73 G HA2 0.263 4.221 3.960 -0.003 0.000 0.295 73 G HA3 0.263 4.221 3.960 -0.003 0.000 0.295 73 G C 1.873 176.786 174.900 0.020 0.000 1.165 73 G CA 2.414 47.523 45.100 0.014 0.000 0.977 73 G HN 2.469 nan 8.290 nan 0.000 0.546 74 G N -0.773 108.043 108.800 0.025 0.000 2.136 74 G HA2 0.221 4.179 3.960 -0.003 0.000 0.242 74 G HA3 0.221 4.179 3.960 -0.003 0.000 0.242 74 G C 1.840 176.763 174.900 0.038 0.000 0.989 74 G CA 0.968 46.090 45.100 0.037 0.000 0.682 74 G HN 2.284 nan 8.290 nan 0.000 0.522 75 G N -0.154 108.661 108.800 0.024 0.000 2.522 75 G HA2 0.678 4.636 3.960 -0.003 0.000 0.223 75 G HA3 0.678 4.636 3.960 -0.003 0.000 0.223 75 G C 0.385 175.299 174.900 0.024 0.000 1.565 75 G CA 1.088 46.198 45.100 0.016 0.000 1.053 75 G HN 1.950 nan 8.290 nan 0.000 0.547 76 A N -1.961 120.867 122.820 0.014 0.000 2.547 76 A HA 0.598 4.916 4.320 -0.003 0.000 0.298 76 A C -0.329 177.262 177.584 0.011 0.000 1.062 76 A CA 0.103 52.150 52.037 0.017 0.000 0.748 76 A CB 0.858 19.872 19.000 0.023 0.000 1.288 76 A HN 1.853 nan 8.150 nan 0.000 0.396 77 V N 0.101 120.023 119.914 0.013 0.000 3.624 77 V HA 0.874 4.992 4.120 -0.003 0.000 0.297 77 V C -0.156 175.946 176.094 0.013 0.000 1.319 77 V CA -0.996 61.312 62.300 0.012 0.000 0.990 77 V CB 0.747 32.579 31.823 0.015 0.000 1.247 77 V HN 0.884 nan 8.190 nan 0.000 0.476 78 L N -0.639 120.594 121.223 0.017 0.000 2.256 78 L HA 0.749 5.087 4.340 -0.003 0.000 0.261 78 L C -0.025 176.868 176.870 0.037 0.000 1.022 78 L CA -0.518 54.336 54.840 0.022 0.000 0.828 78 L CB 2.074 44.145 42.059 0.019 0.000 1.374 78 L HN 0.709 nan 8.230 nan 0.000 0.436 79 T N -1.356 113.232 114.554 0.057 0.000 2.936 79 T HA 0.250 4.598 4.350 -0.003 0.000 0.282 79 T C 0.991 175.746 174.700 0.092 0.000 1.003 79 T CA -0.648 61.500 62.100 0.080 0.000 1.005 79 T CB 1.629 70.563 68.868 0.109 0.000 1.097 79 T HN 0.658 nan 8.240 nan 0.000 0.532 80 R N 0.053 120.608 120.500 0.091 0.000 2.127 80 R HA -0.179 4.159 4.340 -0.003 0.000 0.238 80 R C 1.766 178.107 176.300 0.068 0.000 1.134 80 R CA 1.645 57.783 56.100 0.064 0.000 0.975 80 R CB -0.752 29.581 30.300 0.055 0.000 0.865 80 R HN 0.602 nan 8.270 nan 0.000 0.447 81 Y N 1.641 121.947 120.300 0.011 0.000 2.220 81 Y HA 0.079 4.628 4.550 -0.003 0.000 0.291 81 Y C 2.636 178.540 175.900 0.007 0.000 1.129 81 Y CA 1.650 59.744 58.100 -0.010 0.000 1.161 81 Y CB -0.577 37.876 38.460 -0.013 0.000 0.997 81 Y HN 0.194 nan 8.280 nan 0.000 0.522 82 G N -0.846 108.105 108.800 0.252 0.000 2.408 82 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.217 82 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.217 82 G C 1.403 176.347 174.900 0.073 0.000 1.150 82 G CA 0.637 45.829 45.100 0.154 0.000 0.776 82 G HN 0.451 nan 8.290 nan 0.000 0.542 83 Q N -0.610 119.220 119.800 0.050 0.000 2.369 83 Q HA 0.047 4.385 4.340 -0.003 0.000 0.206 83 Q C 2.462 178.460 176.000 -0.004 0.000 0.963 83 Q CA 0.487 56.300 55.803 0.017 0.000 0.894 83 Q CB 0.049 28.796 28.738 0.014 0.000 0.965 83 Q HN 0.475 nan 8.270 nan 0.000 0.475 84 R N 0.423 120.904 120.500 -0.031 0.000 2.087 84 R HA -0.050 4.288 4.340 -0.003 0.000 0.216 84 R C 2.164 178.443 176.300 -0.036 0.000 1.114 84 R CA 0.343 56.398 56.100 -0.075 0.000 1.002 84 R CB -0.114 30.069 30.300 -0.194 0.000 0.903 84 R HN 0.202 nan 8.270 nan 0.000 0.445 85 L N 1.522 122.741 121.223 -0.006 0.000 2.187 85 L HA -0.109 4.229 4.340 -0.003 0.000 0.213 85 L C 1.852 178.783 176.870 0.102 0.000 1.100 85 L CA 1.572 56.466 54.840 0.090 0.000 0.765 85 L CB -0.373 41.810 42.059 0.206 0.000 0.904 85 L HN 0.339 nan 8.230 nan 0.000 0.437 86 I N -1.633 118.966 120.570 0.049 0.000 2.761 86 I HA -0.204 3.964 4.170 -0.003 0.000 0.261 86 I C 2.063 178.214 176.117 0.057 0.000 1.198 86 I CA 0.758 62.072 61.300 0.023 0.000 1.482 86 I CB 0.086 38.077 38.000 -0.015 0.000 1.100 86 I HN 0.487 nan 8.210 nan 0.000 0.445 87 Q N -0.144 119.684 119.800 0.047 0.000 2.178 87 Q HA -0.118 4.220 4.340 -0.003 0.000 0.195 87 Q C 2.134 178.169 176.000 0.058 0.000 0.960 87 Q CA 0.891 56.718 55.803 0.040 0.000 0.843 87 Q CB -0.212 28.531 28.738 0.009 0.000 0.927 87 Q HN 0.369 nan 8.270 nan 0.000 0.487 88 L N 0.442 121.692 121.223 0.046 0.000 2.129 88 L HA -0.233 4.105 4.340 -0.003 0.000 0.212 88 L C 2.104 179.014 176.870 0.066 0.000 1.087 88 L CA 1.787 56.649 54.840 0.037 0.000 0.757 88 L CB -0.624 41.447 42.059 0.020 0.000 0.896 88 L HN 0.199 nan 8.230 nan 0.000 0.434 89 Y N 0.348 120.648 120.300 0.001 0.000 2.153 89 Y HA -0.187 4.361 4.550 -0.003 0.000 0.289 89 Y C 2.273 178.169 175.900 -0.007 0.000 1.127 89 Y CA 1.988 60.090 58.100 0.004 0.000 1.131 89 Y CB -0.357 38.107 38.460 0.008 0.000 0.995 89 Y HN 0.275 nan 8.280 nan 0.000 0.505 90 D N 0.292 120.859 120.400 0.278 0.000 2.218 90 D HA -0.198 4.440 4.640 -0.003 0.000 0.204 90 D C 2.265 178.591 176.300 0.045 0.000 0.976 90 D CA 1.140 55.238 54.000 0.164 0.000 0.853 90 D CB -0.381 40.486 40.800 0.112 0.000 0.939 90 D HN 0.428 nan 8.370 nan 0.000 0.481 91 L N -0.167 121.070 121.223 0.024 0.000 2.023 91 L HA -0.118 4.221 4.340 -0.003 0.000 0.205 91 L C 2.192 179.038 176.870 -0.038 0.000 1.073 91 L CA 0.602 55.441 54.840 -0.002 0.000 0.745 91 L CB -0.120 41.941 42.059 0.003 0.000 0.900 91 L HN 0.008 nan 8.230 nan 0.000 0.435 92 L N 0.276 121.453 121.223 -0.077 0.000 2.043 92 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 92 L C 2.641 179.417 176.870 -0.158 0.000 1.075 92 L CA 2.051 56.817 54.840 -0.124 0.000 0.752 92 L CB -0.777 41.172 42.059 -0.182 0.000 0.891 92 L HN 0.300 nan 8.230 nan 0.000 0.432 93 A N -1.765 120.937 122.820 -0.197 0.000 2.019 93 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 93 A C 2.185 179.715 177.584 -0.090 0.000 1.164 93 A CA 1.708 53.643 52.037 -0.169 0.000 0.644 93 A CB -0.407 18.511 19.000 -0.136 0.000 0.805 93 A HN 0.630 nan 8.150 nan 0.000 0.449 94 Q N -0.613 119.151 119.800 -0.060 0.000 2.062 94 Q HA -0.024 4.314 4.340 -0.003 0.000 0.196 94 Q C 2.030 178.002 176.000 -0.047 0.000 0.967 94 Q CA 1.304 57.088 55.803 -0.032 0.000 0.832 94 Q CB -0.270 28.463 28.738 -0.008 0.000 0.899 94 Q HN 0.741 nan 8.270 nan 0.000 0.442 95 I N 1.569 122.104 120.570 -0.058 0.000 2.151 95 I HA -0.388 3.780 4.170 -0.003 0.000 0.243 95 I C 2.701 178.691 176.117 -0.213 0.000 1.080 95 I CA 1.804 63.050 61.300 -0.090 0.000 1.339 95 I CB -0.597 37.372 38.000 -0.051 0.000 1.039 95 I HN 0.328 nan 8.210 nan 0.000 0.409 96 Q N 0.613 120.310 119.800 -0.171 0.000 2.119 96 Q HA -0.287 4.051 4.340 -0.003 0.000 0.201 96 Q C 2.133 178.074 176.000 -0.099 0.000 0.972 96 Q CA 1.384 57.084 55.803 -0.172 0.000 0.847 96 Q CB -0.467 28.186 28.738 -0.142 0.000 0.903 96 Q HN 0.383 nan 8.270 nan 0.000 0.433 97 Q N 1.030 120.793 119.800 -0.061 0.000 2.084 97 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 97 Q C 1.866 177.893 176.000 0.044 0.000 0.978 97 Q CA 1.591 57.407 55.803 0.022 0.000 0.844 97 Q CB 0.095 28.838 28.738 0.009 0.000 0.898 97 Q HN 0.211 nan 8.270 nan 0.000 0.426 98 K N -0.232 120.148 120.400 -0.034 0.000 2.001 98 K HA -0.006 4.312 4.320 -0.003 0.000 0.208 98 K C 1.991 178.526 176.600 -0.109 0.000 1.048 98 K CA 1.179 57.447 56.287 -0.032 0.000 0.932 98 K CB -0.737 31.766 32.500 0.005 0.000 0.715 98 K HN 0.275 nan 8.250 nan 0.000 0.437 99 A N 1.301 123.894 122.820 -0.377 0.000 1.873 99 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 99 A C 2.145 179.634 177.584 -0.157 0.000 1.193 99 A CA 1.744 53.432 52.037 -0.582 0.000 0.629 99 A CB -0.871 17.584 19.000 -0.909 0.000 0.826 99 A HN 0.325 nan 8.150 nan 0.000 0.447 100 F N 1.491 121.324 119.950 -0.195 0.000 2.010 100 F HA -0.219 4.306 4.527 -0.003 0.000 0.296 100 F C 1.966 177.730 175.800 -0.060 0.000 1.146 100 F CA 2.250 60.187 58.000 -0.105 0.000 1.181 100 F CB -0.666 38.279 39.000 -0.091 0.000 0.965 100 F HN 0.288 nan 8.300 nan 0.000 0.480 101 D N 0.266 120.529 120.400 -0.228 0.000 2.160 101 D HA -0.244 4.394 4.640 -0.003 0.000 0.189 101 D C 2.402 178.554 176.300 -0.247 0.000 1.003 101 D CA 2.119 55.940 54.000 -0.298 0.000 0.846 101 D CB -1.118 39.654 40.800 -0.048 0.000 0.949 101 D HN 0.345 nan 8.370 nan 0.000 0.446 102 V N 0.131 119.978 119.914 -0.111 0.000 2.809 102 V HA -0.134 3.984 4.120 -0.003 0.000 0.256 102 V C 1.919 177.983 176.094 -0.051 0.000 1.080 102 V CA 0.996 63.271 62.300 -0.043 0.000 1.102 102 V CB 0.010 31.872 31.823 0.064 0.000 0.705 102 V HN 0.041 nan 8.190 nan 0.000 0.475 103 L N -1.076 120.090 121.223 -0.096 0.000 2.408 103 L HA 0.186 4.524 4.340 -0.003 0.000 0.215 103 L C 2.494 179.278 176.870 -0.142 0.000 1.081 103 L CA 1.617 56.417 54.840 -0.066 0.000 0.840 103 L CB -0.664 41.388 42.059 -0.012 0.000 1.002 103 L HN 0.240 nan 8.230 nan 0.000 0.468 104 S N 0.423 115.928 115.700 -0.325 0.000 2.422 104 S HA -0.266 4.202 4.470 -0.003 0.000 0.248 104 S C 1.467 175.959 174.600 -0.180 0.000 1.069 104 S CA 2.351 60.323 58.200 -0.381 0.000 1.214 104 S CB -0.138 62.636 63.200 -0.711 0.000 1.122 104 S HN 0.748 nan 8.310 nan 0.000 0.432 105 D N -2.406 117.903 120.400 -0.152 0.000 2.186 105 D HA 0.032 4.670 4.640 -0.003 0.000 0.316 105 D C 0.640 176.905 176.300 -0.058 0.000 1.071 105 D CA 0.126 54.076 54.000 -0.084 0.000 0.869 105 D CB -0.917 39.838 40.800 -0.075 0.000 1.623 105 D HN 0.230 nan 8.370 nan 0.000 0.531 106 D N 0.893 121.255 120.400 -0.064 0.000 2.347 106 D HA -0.140 4.498 4.640 -0.003 0.000 0.208 106 D C -0.217 176.071 176.300 -0.020 0.000 0.994 106 D CA 1.489 55.465 54.000 -0.039 0.000 0.924 106 D CB 0.199 40.975 40.800 -0.040 0.000 0.892 106 D HN 0.302 nan 8.370 nan 0.000 0.471 107 D N -1.531 118.858 120.400 -0.018 0.000 2.990 107 D HA 0.353 4.992 4.640 -0.003 0.000 0.227 107 D C -1.241 175.053 176.300 -0.009 0.000 1.249 107 D CA -0.602 53.394 54.000 -0.006 0.000 0.891 107 D CB 1.581 42.383 40.800 0.004 0.000 1.647 107 D HN -0.103 nan 8.370 nan 0.000 0.530 108 A N 3.381 126.198 122.820 -0.005 0.000 2.475 108 A HA 0.368 4.686 4.320 -0.003 0.000 0.293 108 A C 1.088 178.669 177.584 -0.006 0.000 1.252 108 A CA 0.040 52.074 52.037 -0.006 0.000 0.920 108 A CB -0.411 18.587 19.000 -0.003 0.000 1.125 108 A HN 0.817 nan 8.150 nan 0.000 0.528 109 L N 1.076 122.294 121.223 -0.009 0.000 4.312 109 L HA -0.153 4.185 4.340 -0.003 0.000 0.427 109 L C -1.917 174.943 176.870 -0.017 0.000 1.149 109 L CA 1.058 55.892 54.840 -0.010 0.000 0.978 109 L CB -1.053 41.001 42.059 -0.009 0.000 1.963 109 L HN 0.559 nan 8.230 nan 0.000 0.970 110 P HA 0.191 nan 4.420 nan 0.000 0.225 110 P C 0.637 177.913 177.300 -0.040 0.000 1.813 110 P CA 0.193 63.270 63.100 -0.038 0.000 1.013 110 P CB 0.458 32.141 31.700 -0.030 0.000 1.961 111 L N 0.799 122.004 121.223 -0.030 0.000 2.445 111 L HA 0.219 4.557 4.340 -0.003 0.000 0.207 111 L C 1.567 178.422 176.870 -0.025 0.000 1.053 111 L CA 0.762 55.594 54.840 -0.013 0.000 0.841 111 L CB -0.105 41.954 42.059 0.001 0.000 1.074 111 L HN 0.037 nan 8.230 nan 0.000 0.479 112 N N -0.119 118.561 118.700 -0.034 0.000 2.094 112 N HA -0.163 4.575 4.740 -0.003 0.000 0.182 112 N C 0.233 175.698 175.510 -0.076 0.000 1.083 112 N CA 1.149 54.176 53.050 -0.038 0.000 0.931 112 N CB 0.046 38.514 38.487 -0.032 0.000 1.056 112 N HN 0.230 nan 8.380 nan 0.000 0.454 113 S N 0.249 115.891 115.700 -0.096 0.000 3.348 113 S HA -0.187 4.281 4.470 -0.003 0.000 0.366 113 S C 0.092 174.590 174.600 -0.171 0.000 0.953 113 S CA -0.021 58.081 58.200 -0.164 0.000 1.255 113 S CB -1.363 61.680 63.200 -0.261 0.000 0.906 113 S HN 0.453 nan 8.310 nan 0.000 0.495 114 L N 1.447 122.615 121.223 -0.092 0.000 2.679 114 L HA 0.376 4.714 4.340 -0.003 0.000 0.241 114 L C 0.233 177.070 176.870 -0.055 0.000 1.441 114 L CA 0.698 55.499 54.840 -0.065 0.000 1.181 114 L CB -0.337 41.707 42.059 -0.025 0.000 1.451 114 L HN 0.532 nan 8.230 nan 0.000 0.446 115 L N 1.420 122.585 121.223 -0.097 0.000 2.567 115 L HA 0.602 4.940 4.340 -0.003 0.000 0.294 115 L C 0.024 176.848 176.870 -0.078 0.000 1.365 115 L CA 0.806 55.627 54.840 -0.033 0.000 0.669 115 L CB 0.232 42.311 42.059 0.034 0.000 0.989 115 L HN 0.177 nan 8.230 nan 0.000 0.519 116 A N -0.314 122.415 122.820 -0.153 0.000 1.806 116 A HA 0.645 4.963 4.320 -0.003 0.000 0.193 116 A C 1.823 179.362 177.584 -0.076 0.000 1.883 116 A CA 0.725 52.645 52.037 -0.196 0.000 1.434 116 A CB -0.421 18.186 19.000 -0.655 0.000 1.505 116 A HN 0.631 nan 8.150 nan 0.000 0.364 117 A N 0.765 123.545 122.820 -0.067 0.000 1.873 117 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 117 A C 1.936 179.553 177.584 0.055 0.000 1.193 117 A CA 1.932 53.986 52.037 0.028 0.000 0.629 117 A CB -0.722 18.306 19.000 0.048 0.000 0.826 117 A HN 0.518 nan 8.150 nan 0.000 0.447 118 I N 0.367 120.906 120.570 -0.052 0.000 2.617 118 I HA -0.157 4.011 4.170 -0.003 0.000 0.256 118 I C 2.698 178.489 176.117 -0.543 0.000 1.167 118 I CA 1.266 62.348 61.300 -0.363 0.000 1.469 118 I CB -0.233 37.651 38.000 -0.192 0.000 1.098 118 I HN 0.528 nan 8.210 nan 0.000 0.436 119 S N 0.890 116.465 115.700 -0.208 0.000 2.447 119 S HA -0.121 4.347 4.470 -0.003 0.000 0.233 119 S C 2.064 176.584 174.600 -0.132 0.000 1.006 119 S CA 0.605 58.730 58.200 -0.125 0.000 0.957 119 S CB -0.302 62.957 63.200 0.098 0.000 0.773 119 S HN 0.385 nan 8.310 nan 0.000 0.507 120 R N 0.203 120.641 120.500 -0.103 0.000 2.073 120 R HA 0.054 4.392 4.340 -0.003 0.000 0.229 120 R C 2.152 178.461 176.300 0.015 0.000 1.120 120 R CA 1.850 57.944 56.100 -0.009 0.000 0.967 120 R CB -0.362 29.977 30.300 0.065 0.000 0.862 120 R HN 0.767 nan 8.270 nan 0.000 0.436 121 F N -0.179 119.779 119.950 0.013 0.000 2.582 121 F HA 0.282 4.807 4.527 -0.003 0.000 0.290 121 F C 1.173 176.978 175.800 0.008 0.000 1.115 121 F CA -0.615 57.389 58.000 0.007 0.000 1.445 121 F CB -0.625 38.380 39.000 0.007 0.000 1.126 121 F HN -0.198 nan 8.300 nan 0.000 0.574 122 S N 1.592 116.928 115.700 -0.607 0.000 2.596 122 S HA 0.289 4.757 4.470 -0.003 0.000 0.262 122 S C 0.088 174.611 174.600 -0.128 0.000 1.218 122 S CA -0.718 57.298 58.200 -0.307 0.000 0.998 122 S CB -0.050 62.870 63.200 -0.466 0.000 1.060 122 S HN 0.212 nan 8.310 nan 0.000 0.552 123 L N 1.678 122.849 121.223 -0.087 0.000 2.593 123 L HA 0.044 4.382 4.340 -0.003 0.000 0.287 123 L C 0.675 177.506 176.870 -0.065 0.000 1.243 123 L CA 0.887 55.694 54.840 -0.055 0.000 0.890 123 L CB -0.097 41.934 42.059 -0.045 0.000 1.134 123 L HN 0.544 nan 8.230 nan 0.000 0.502 124 Q N 2.030 121.801 119.800 -0.048 0.000 2.274 124 Q HA 0.520 4.859 4.340 -0.003 0.000 0.260 124 Q C -0.151 175.815 176.000 -0.058 0.000 0.974 124 Q CA -0.447 55.323 55.803 -0.054 0.000 0.876 124 Q CB 1.971 30.685 28.738 -0.040 0.000 1.297 124 Q HN 0.728 nan 8.270 nan 0.000 0.446 125 T N -2.712 111.797 114.554 -0.075 0.000 2.932 125 T HA 0.358 4.706 4.350 -0.003 0.000 0.289 125 T C 0.949 175.592 174.700 -0.096 0.000 1.039 125 T CA -0.495 61.558 62.100 -0.079 0.000 1.024 125 T CB 1.220 70.037 68.868 -0.086 0.000 1.090 125 T HN 0.475 nan 8.240 nan 0.000 0.496 126 S N 0.156 115.799 115.700 -0.095 0.000 2.562 126 S HA 0.284 4.752 4.470 -0.003 0.000 0.221 126 S C 1.183 175.685 174.600 -0.162 0.000 0.975 126 S CA -0.207 57.923 58.200 -0.116 0.000 0.918 126 S CB -0.757 62.379 63.200 -0.107 0.000 0.772 126 S HN 1.176 nan 8.310 nan 0.000 0.531 127 A N 2.470 125.186 122.820 -0.173 0.000 2.545 127 A HA 0.298 4.616 4.320 -0.003 0.000 0.253 127 A C 1.320 178.747 177.584 -0.261 0.000 1.074 127 A CA -0.443 51.455 52.037 -0.232 0.000 0.760 127 A CB 0.135 19.003 19.000 -0.219 0.000 1.005 127 A HN 0.307 nan 8.150 nan 0.000 0.506 128 R N 1.514 121.849 120.500 -0.275 0.000 2.276 128 R HA 0.005 4.343 4.340 -0.003 0.000 0.203 128 R C -0.523 175.589 176.300 -0.314 0.000 1.017 128 R CA 0.495 56.449 56.100 -0.243 0.000 1.010 128 R CB -0.143 30.038 30.300 -0.199 0.000 0.900 128 R HN 0.703 nan 8.270 nan 0.000 0.469 129 N N 1.647 120.065 118.700 -0.470 0.000 2.524 129 N HA 0.181 4.919 4.740 -0.003 0.000 0.261 129 N C -0.997 173.867 175.510 -1.077 0.000 0.998 129 N CA -0.159 52.392 53.050 -0.831 0.000 0.915 129 N CB 1.827 39.756 38.487 -0.930 0.000 1.187 129 N HN -0.002 nan 8.380 nan 0.000 0.507 130 Q N 1.807 120.961 119.800 -1.076 0.000 2.414 130 Q HA 0.365 4.703 4.340 -0.003 0.000 0.256 130 Q C -1.031 174.478 176.000 -0.819 0.000 0.974 130 Q CA -0.623 54.672 55.803 -0.847 0.000 0.723 130 Q CB 2.090 30.503 28.738 -0.541 0.000 1.281 130 Q HN 0.431 nan 8.270 nan 0.000 0.470 131 W N 2.642 123.754 121.300 -0.312 0.000 2.632 131 W HA 0.443 5.101 4.660 -0.004 0.000 0.328 131 W C -0.629 175.712 176.519 -0.298 0.000 1.044 131 W CA -1.207 55.974 57.345 -0.274 0.000 1.225 131 W CB 0.678 30.084 29.460 -0.090 0.000 1.396 131 W HN 0.469 nan 8.180 nan 0.000 0.499 132 F N 1.808 121.886 119.950 0.213 0.000 2.412 132 F HA 0.589 5.115 4.527 -0.003 0.000 0.348 132 F C 1.081 176.956 175.800 0.126 0.000 1.102 132 F CA 0.201 58.276 58.000 0.124 0.000 1.196 132 F CB 0.739 39.786 39.000 0.079 0.000 1.144 132 F HN 0.287 nan 8.300 nan 0.000 0.541 133 G N 0.331 109.294 108.800 0.271 0.000 2.788 133 G HA2 0.667 4.625 3.960 -0.003 0.000 0.293 133 G HA3 0.667 4.625 3.960 -0.003 0.000 0.293 133 G C -1.490 173.492 174.900 0.136 0.000 1.392 133 G CA -0.872 44.336 45.100 0.180 0.000 0.810 133 G HN 0.643 nan 8.290 nan 0.000 0.508 134 T N -1.568 113.044 114.554 0.098 0.000 2.886 134 T HA 0.634 4.982 4.350 -0.003 0.000 0.292 134 T C -0.277 174.459 174.700 0.060 0.000 1.012 134 T CA -0.549 61.594 62.100 0.072 0.000 0.982 134 T CB 1.434 70.336 68.868 0.056 0.000 1.018 134 T HN 0.487 nan 8.240 nan 0.000 0.451 135 I N 3.602 124.202 120.570 0.050 0.000 2.471 135 I HA 0.192 4.360 4.170 -0.003 0.000 0.286 135 I C 1.784 177.920 176.117 0.031 0.000 1.079 135 I CA -0.342 60.982 61.300 0.040 0.000 1.398 135 I CB 1.157 39.176 38.000 0.031 0.000 1.403 135 I HN 1.025 nan 8.210 nan 0.000 0.530 136 T N 1.931 116.502 114.554 0.028 0.000 2.990 136 T HA 0.535 4.883 4.350 -0.003 0.000 0.250 136 T C 0.439 175.148 174.700 0.015 0.000 1.041 136 T CA 0.240 62.353 62.100 0.022 0.000 1.010 136 T CB 0.466 69.347 68.868 0.021 0.000 1.003 136 T HN 0.683 nan 8.240 nan 0.000 0.499 137 A N 0.472 123.299 122.820 0.011 0.000 2.557 137 A HA 0.874 5.192 4.320 -0.003 0.000 0.292 137 A C -1.251 176.321 177.584 -0.019 0.000 1.139 137 A CA -1.168 50.868 52.037 -0.002 0.000 0.665 137 A CB 1.367 20.367 19.000 0.001 0.000 1.285 137 A HN 0.434 nan 8.150 nan 0.000 0.433 138 R N 0.384 120.849 120.500 -0.058 0.000 3.971 138 R HA 0.277 4.616 4.340 -0.003 0.000 0.243 138 R C -1.965 174.186 176.300 -0.249 0.000 1.054 138 R CA -0.072 55.965 56.100 -0.104 0.000 1.243 138 R CB 0.768 31.008 30.300 -0.099 0.000 1.244 138 R HN 1.053 nan 8.270 nan 0.000 0.547 139 D N 1.689 121.968 120.400 -0.203 0.000 2.447 139 D HA 0.142 4.780 4.640 -0.003 0.000 0.265 139 D C 0.035 176.057 176.300 -0.463 0.000 1.250 139 D CA -0.067 53.762 54.000 -0.284 0.000 1.046 139 D CB 0.501 41.278 40.800 -0.039 0.000 1.095 139 D HN 0.680 nan 8.370 nan 0.000 0.555 140 H N -2.098 116.988 119.070 0.025 0.000 2.481 140 H HA 0.263 4.817 4.556 -0.003 0.000 0.273 140 H C -0.681 174.655 175.328 0.015 0.000 1.145 140 H CA -0.702 55.356 56.048 0.016 0.000 0.964 140 H CB -0.154 29.616 29.762 0.012 0.000 1.722 140 H HN 0.301 nan 8.280 nan 0.000 0.573 141 D N 1.059 121.503 120.400 0.073 0.000 2.443 141 D HA -0.077 4.561 4.640 -0.003 0.000 0.239 141 D C 0.709 177.033 176.300 0.041 0.000 1.136 141 D CA 0.340 54.374 54.000 0.057 0.000 0.879 141 D CB 1.031 41.856 40.800 0.043 0.000 1.195 141 D HN 0.324 nan 8.370 nan 0.000 0.443 142 D N 2.495 122.916 120.400 0.034 0.000 2.123 142 D HA -0.095 4.544 4.640 -0.003 0.000 0.200 142 D C 1.814 178.118 176.300 0.006 0.000 0.976 142 D CA 0.852 54.866 54.000 0.022 0.000 0.831 142 D CB 0.261 41.072 40.800 0.020 0.000 0.974 142 D HN 0.202 nan 8.370 nan 0.000 0.469 143 V N 0.148 120.063 119.914 0.001 0.000 2.339 143 V HA -0.056 4.063 4.120 -0.003 0.000 0.234 143 V C 1.062 177.137 176.094 -0.032 0.000 1.053 143 V CA 0.706 62.999 62.300 -0.012 0.000 1.042 143 V CB -0.166 31.651 31.823 -0.009 0.000 0.678 143 V HN 0.096 nan 8.190 nan 0.000 0.475 144 Q N 0.648 120.423 119.800 -0.042 0.000 2.341 144 Q HA 0.361 4.699 4.340 -0.003 0.000 0.268 144 Q C -0.859 175.064 176.000 -0.129 0.000 1.013 144 Q CA -0.365 55.379 55.803 -0.097 0.000 0.798 144 Q CB 1.410 30.081 28.738 -0.112 0.000 1.253 144 Q HN 0.555 nan 8.270 nan 0.000 0.457 145 Q N 1.988 121.694 119.800 -0.156 0.000 2.199 145 Q HA 0.413 4.751 4.340 -0.003 0.000 0.232 145 Q C -0.736 175.084 176.000 -0.299 0.000 0.969 145 Q CA -0.735 54.986 55.803 -0.137 0.000 0.925 145 Q CB 1.377 30.064 28.738 -0.086 0.000 1.198 145 Q HN 0.581 nan 8.270 nan 0.000 0.494 146 H N 0.236 119.282 119.070 -0.040 0.000 2.689 146 H HA 0.375 4.929 4.556 -0.003 0.000 0.346 146 H C -0.979 174.328 175.328 -0.036 0.000 1.037 146 H CA -0.484 55.546 56.048 -0.030 0.000 1.234 146 H CB 1.791 31.537 29.762 -0.026 0.000 1.572 146 H HN 0.466 nan 8.280 nan 0.000 0.524 147 V N 0.772 120.734 119.914 0.080 0.000 2.667 147 V HA 0.512 4.630 4.120 -0.003 0.000 0.308 147 V C -0.347 175.785 176.094 0.064 0.000 1.048 147 V CA -0.902 61.426 62.300 0.046 0.000 0.928 147 V CB 2.145 33.981 31.823 0.022 0.000 1.004 147 V HN 0.545 nan 8.190 nan 0.000 0.444 148 D N 2.605 123.032 120.400 0.044 0.000 2.217 148 D HA 0.685 5.323 4.640 -0.003 0.000 0.243 148 D C -0.494 175.835 176.300 0.048 0.000 1.054 148 D CA -0.052 53.973 54.000 0.043 0.000 0.838 148 D CB 1.988 42.803 40.800 0.025 0.000 1.162 148 D HN 0.630 nan 8.370 nan 0.000 0.472 149 V N 2.273 122.224 119.914 0.062 0.000 2.715 149 V HA 0.457 4.575 4.120 -0.003 0.000 0.310 149 V C -0.811 175.320 176.094 0.062 0.000 1.054 149 V CA -0.968 61.374 62.300 0.071 0.000 0.928 149 V CB 1.967 33.851 31.823 0.103 0.000 1.007 149 V HN 0.346 nan 8.190 nan 0.000 0.437 150 L N 4.741 126.000 121.223 0.059 0.000 2.318 150 L HA 0.533 4.871 4.340 -0.003 0.000 0.277 150 L C -0.264 176.642 176.870 0.060 0.000 1.008 150 L CA 0.137 55.004 54.840 0.045 0.000 0.846 150 L CB 0.796 42.876 42.059 0.035 0.000 1.220 150 L HN 0.530 nan 8.230 nan 0.000 0.423 151 L N 3.875 125.129 121.223 0.051 0.000 2.483 151 L HA 0.057 4.395 4.340 -0.003 0.000 0.277 151 L C 1.903 178.812 176.870 0.065 0.000 1.248 151 L CA 0.426 55.305 54.840 0.064 0.000 0.825 151 L CB 0.337 42.391 42.059 -0.009 0.000 1.096 151 L HN 0.865 nan 8.230 nan 0.000 0.512 152 A N 1.368 124.251 122.820 0.106 0.000 2.054 152 A HA -0.252 4.067 4.320 -0.003 0.000 0.223 152 A C 1.781 179.396 177.584 0.051 0.000 1.169 152 A CA 2.015 54.112 52.037 0.100 0.000 0.655 152 A CB -0.703 18.388 19.000 0.152 0.000 0.812 152 A HN 0.970 nan 8.150 nan 0.000 0.462 153 D N -1.352 119.063 120.400 0.024 0.000 2.350 153 D HA 0.079 4.717 4.640 -0.003 0.000 0.216 153 D C 1.295 177.598 176.300 0.005 0.000 0.968 153 D CA 1.155 55.157 54.000 0.004 0.000 0.894 153 D CB -0.971 39.814 40.800 -0.026 0.000 0.909 153 D HN 0.969 nan 8.370 nan 0.000 0.520 154 G N 0.927 109.735 108.800 0.012 0.000 2.168 154 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.257 154 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.257 154 G C 0.846 175.747 174.900 0.002 0.000 0.997 154 G CA 1.010 46.117 45.100 0.012 0.000 0.708 154 G HN 0.524 nan 8.290 nan 0.000 0.520 155 K N -1.144 119.252 120.400 -0.007 0.000 2.524 155 K HA 0.150 4.468 4.320 -0.003 0.000 0.210 155 K C 1.191 177.780 176.600 -0.020 0.000 1.340 155 K CA 0.579 56.858 56.287 -0.013 0.000 0.880 155 K CB -0.062 32.427 32.500 -0.018 0.000 1.616 155 K HN 0.425 nan 8.250 nan 0.000 0.457 156 T N 2.433 116.965 114.554 -0.036 0.000 2.784 156 T HA 0.219 4.567 4.350 -0.003 0.000 0.291 156 T C -0.042 174.642 174.700 -0.025 0.000 0.942 156 T CA -0.379 61.694 62.100 -0.045 0.000 1.161 156 T CB 0.248 69.064 68.868 -0.087 0.000 0.885 156 T HN 0.043 nan 8.240 nan 0.000 0.534 157 R N 2.642 123.134 120.500 -0.013 0.000 2.486 157 R HA 0.717 5.055 4.340 -0.003 0.000 0.286 157 R C -0.247 176.064 176.300 0.018 0.000 0.999 157 R CA -0.884 55.220 56.100 0.008 0.000 0.993 157 R CB 1.187 31.489 30.300 0.003 0.000 1.084 157 R HN 0.573 nan 8.270 nan 0.000 0.487 158 L N 1.107 122.363 121.223 0.055 0.000 2.323 158 L HA 0.548 4.886 4.340 -0.003 0.000 0.265 158 L C -0.397 176.518 176.870 0.075 0.000 1.012 158 L CA -0.956 53.936 54.840 0.087 0.000 0.820 158 L CB 2.115 44.294 42.059 0.200 0.000 1.334 158 L HN 0.436 nan 8.230 nan 0.000 0.427 159 K N 1.489 121.929 120.400 0.067 0.000 2.463 159 K HA 0.666 4.984 4.320 -0.003 0.000 0.255 159 K C -1.601 175.077 176.600 0.131 0.000 0.942 159 K CA -0.454 55.879 56.287 0.077 0.000 0.814 159 K CB 2.022 34.536 32.500 0.023 0.000 1.122 159 K HN 0.348 nan 8.250 nan 0.000 0.425 160 V N 1.860 121.860 119.914 0.144 0.000 2.815 160 V HA 0.720 4.839 4.120 -0.003 0.000 0.314 160 V C -0.571 175.564 176.094 0.069 0.000 1.064 160 V CA -1.051 61.321 62.300 0.120 0.000 0.952 160 V CB 1.759 33.633 31.823 0.084 0.000 1.020 160 V HN 0.881 nan 8.190 nan 0.000 0.439 161 A N 4.515 127.307 122.820 -0.048 0.000 2.318 161 A HA 0.941 5.259 4.320 -0.003 0.000 0.317 161 A C -0.713 176.751 177.584 -0.201 0.000 1.159 161 A CA -0.511 51.338 52.037 -0.312 0.000 0.799 161 A CB 0.844 19.626 19.000 -0.364 0.000 1.194 161 A HN 1.023 nan 8.150 nan 0.000 0.479 162 I N -0.528 119.917 120.570 -0.208 0.000 2.969 162 I HA 0.754 4.922 4.170 -0.003 0.000 0.307 162 I C 0.134 176.176 176.117 -0.124 0.000 1.149 162 I CA -0.792 60.430 61.300 -0.130 0.000 1.008 162 I CB 2.256 40.205 38.000 -0.085 0.000 1.232 162 I HN 0.574 nan 8.210 nan 0.000 0.435 163 T N 0.945 115.446 114.554 -0.089 0.000 2.918 163 T HA 0.397 4.745 4.350 -0.003 0.000 0.302 163 T C 1.235 175.902 174.700 -0.056 0.000 1.045 163 T CA 0.007 62.066 62.100 -0.070 0.000 1.114 163 T CB 1.510 70.346 68.868 -0.053 0.000 0.965 163 T HN 0.906 nan 8.240 nan 0.000 0.540 164 A N 1.660 124.454 122.820 -0.043 0.000 1.948 164 A HA -0.153 4.165 4.320 -0.003 0.000 0.220 164 A C 2.487 180.059 177.584 -0.020 0.000 1.177 164 A CA 1.452 53.472 52.037 -0.028 0.000 0.636 164 A CB -0.834 18.158 19.000 -0.013 0.000 0.815 164 A HN 0.906 nan 8.150 nan 0.000 0.449 165 Q N -0.198 119.589 119.800 -0.020 0.000 2.030 165 Q HA -0.151 4.187 4.340 -0.003 0.000 0.204 165 Q C 2.455 178.444 176.000 -0.017 0.000 0.986 165 Q CA 1.951 57.745 55.803 -0.015 0.000 0.843 165 Q CB -0.550 28.178 28.738 -0.017 0.000 0.904 165 Q HN 0.663 nan 8.270 nan 0.000 0.420 166 S N 0.460 116.145 115.700 -0.025 0.000 2.399 166 S HA -0.095 4.373 4.470 -0.003 0.000 0.231 166 S C 1.914 176.500 174.600 -0.023 0.000 1.022 166 S CA 0.980 59.165 58.200 -0.025 0.000 0.983 166 S CB -0.438 62.741 63.200 -0.034 0.000 0.803 166 S HN 0.609 nan 8.310 nan 0.000 0.480 167 G N 1.236 110.019 108.800 -0.027 0.000 2.402 167 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.216 167 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.216 167 G C 1.487 176.380 174.900 -0.012 0.000 1.162 167 G CA 0.840 45.925 45.100 -0.025 0.000 0.777 167 G HN 0.580 nan 8.290 nan 0.000 0.539 168 A N 0.448 123.264 122.820 -0.007 0.000 1.935 168 A HA 0.172 4.490 4.320 -0.003 0.000 0.214 168 A C 2.267 179.852 177.584 0.001 0.000 1.178 168 A CA 1.469 53.507 52.037 0.002 0.000 0.640 168 A CB -0.365 18.639 19.000 0.007 0.000 0.825 168 A HN 0.332 nan 8.150 nan 0.000 0.447 169 R N -0.311 120.187 120.500 -0.003 0.000 2.159 169 R HA -0.021 4.318 4.340 -0.003 0.000 0.237 169 R C 0.877 177.176 176.300 -0.002 0.000 1.131 169 R CA 1.470 57.568 56.100 -0.003 0.000 0.982 169 R CB -0.254 30.042 30.300 -0.007 0.000 0.868 169 R HN 0.486 nan 8.270 nan 0.000 0.453 170 L N -0.303 120.918 121.223 -0.002 0.000 2.728 170 L HA 0.334 4.672 4.340 -0.003 0.000 0.238 170 L C 0.618 177.491 176.870 0.005 0.000 1.143 170 L CA 0.078 54.918 54.840 0.001 0.000 0.937 170 L CB 0.854 42.912 42.059 -0.002 0.000 1.225 170 L HN 0.395 nan 8.230 nan 0.000 0.507 171 G N 1.817 110.620 108.800 0.005 0.000 2.386 171 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.295 171 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.295 171 G C 0.126 175.031 174.900 0.009 0.000 0.979 171 G CA -0.038 45.068 45.100 0.009 0.000 1.193 171 G HN 0.318 nan 8.290 nan 0.000 0.508 172 L N 1.138 122.364 121.223 0.004 0.000 2.399 172 L HA 0.307 4.645 4.340 -0.003 0.000 0.257 172 L C -0.029 176.842 176.870 0.002 0.000 1.236 172 L CA -0.357 54.486 54.840 0.005 0.000 1.144 172 L CB -0.109 41.949 42.059 -0.001 0.000 1.379 172 L HN 0.218 nan 8.230 nan 0.000 0.414 173 D N 0.727 121.132 120.400 0.009 0.000 2.414 173 D HA 0.139 4.777 4.640 -0.003 0.000 0.241 173 D C -0.202 176.107 176.300 0.015 0.000 1.008 173 D CA -0.671 53.334 54.000 0.010 0.000 1.001 173 D CB 1.604 42.414 40.800 0.017 0.000 1.277 173 D HN 0.257 nan 8.370 nan 0.000 0.538 174 E N -0.342 119.868 120.200 0.016 0.000 2.760 174 E HA 0.040 4.388 4.350 -0.003 0.000 0.268 174 E C 0.899 177.512 176.600 0.021 0.000 0.935 174 E CA 1.139 57.551 56.400 0.019 0.000 0.960 174 E CB 0.036 29.748 29.700 0.020 0.000 0.931 174 E HN 0.675 nan 8.360 nan 0.000 0.483 175 G N 3.539 112.354 108.800 0.024 0.000 2.267 175 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.257 175 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.257 175 G C 0.262 175.178 174.900 0.027 0.000 0.998 175 G CA 0.496 45.611 45.100 0.024 0.000 0.620 175 G HN 0.596 nan 8.290 nan 0.000 0.529 176 K N 2.106 122.523 120.400 0.028 0.000 2.412 176 K HA 0.423 4.741 4.320 -0.003 0.000 0.284 176 K C 0.381 177.006 176.600 0.043 0.000 1.046 176 K CA -0.015 56.291 56.287 0.031 0.000 0.999 176 K CB 0.206 32.722 32.500 0.027 0.000 0.941 176 K HN 0.414 nan 8.250 nan 0.000 0.474 177 E N 3.084 123.311 120.200 0.046 0.000 2.257 177 E HA 0.143 4.491 4.350 -0.003 0.000 0.278 177 E C -0.435 176.215 176.600 0.084 0.000 1.049 177 E CA -0.425 56.014 56.400 0.066 0.000 0.876 177 E CB 0.584 30.314 29.700 0.051 0.000 1.035 177 E HN 0.483 nan 8.360 nan 0.000 0.419 178 V N 1.519 121.500 119.914 0.112 0.000 3.126 178 V HA 0.593 4.711 4.120 -0.003 0.000 0.314 178 V C -0.737 175.453 176.094 0.161 0.000 1.138 178 V CA -1.135 61.232 62.300 0.111 0.000 1.034 178 V CB 1.884 33.752 31.823 0.075 0.000 1.075 178 V HN 0.534 nan 8.190 nan 0.000 0.442 179 L N 2.453 123.733 121.223 0.095 0.000 2.333 179 L HA 0.559 4.897 4.340 -0.003 0.000 0.280 179 L C -1.154 175.675 176.870 -0.069 0.000 1.004 179 L CA -0.768 54.063 54.840 -0.015 0.000 0.820 179 L CB 1.609 43.628 42.059 -0.067 0.000 1.247 179 L HN 0.601 nan 8.230 nan 0.000 0.416 180 I N 6.045 126.562 120.570 -0.090 0.000 2.352 180 I HA 0.257 4.425 4.170 -0.003 0.000 0.290 180 I C 0.003 175.980 176.117 -0.233 0.000 1.036 180 I CA -0.238 61.024 61.300 -0.064 0.000 1.336 180 I CB 1.266 39.336 38.000 0.117 0.000 1.407 180 I HN 0.472 nan 8.210 nan 0.000 0.497 181 L N 7.493 128.611 121.223 -0.175 0.000 2.287 181 L HA 0.469 4.807 4.340 -0.003 0.000 0.287 181 L C -0.628 176.141 176.870 -0.167 0.000 1.022 181 L CA -0.680 54.032 54.840 -0.214 0.000 0.814 181 L CB 1.657 43.645 42.059 -0.118 0.000 1.217 181 L HN 0.335 nan 8.230 nan 0.000 0.420 182 L N 4.759 125.800 121.223 -0.303 0.000 2.457 182 L HA 0.380 4.718 4.340 -0.003 0.000 0.266 182 L C -0.181 176.545 176.870 -0.240 0.000 0.979 182 L CA -0.252 54.460 54.840 -0.213 0.000 0.857 182 L CB 1.360 43.131 42.059 -0.479 0.000 1.213 182 L HN 0.445 nan 8.230 nan 0.000 0.418 183 K N 2.783 123.102 120.400 -0.136 0.000 2.355 183 K HA 0.350 4.668 4.320 -0.003 0.000 0.270 183 K C 1.182 177.428 176.600 -0.591 0.000 1.003 183 K CA 0.688 56.617 56.287 -0.597 0.000 0.957 183 K CB 1.468 33.081 32.500 -1.479 0.000 0.939 183 K HN 0.803 nan 8.250 nan 0.000 0.482 184 A N 5.381 127.896 122.820 -0.507 0.000 1.883 184 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 184 A C -0.866 176.491 177.584 -0.378 0.000 1.186 184 A CA 1.234 53.051 52.037 -0.366 0.000 0.624 184 A CB -1.364 17.471 19.000 -0.276 0.000 0.822 184 A HN 0.738 nan 8.150 nan 0.000 0.444 185 P HA -0.123 nan 4.420 nan 0.000 0.223 185 P C 0.536 177.682 177.300 -0.257 0.000 1.144 185 P CA 0.818 63.661 63.100 -0.429 0.000 0.783 185 P CB -0.075 31.319 31.700 -0.511 0.000 0.771 186 W N -1.332 119.914 121.300 -0.090 0.000 3.290 186 W HA 0.254 4.912 4.660 -0.004 0.000 0.287 186 W C -0.168 176.299 176.519 -0.086 0.000 1.288 186 W CA -0.076 57.226 57.345 -0.072 0.000 1.725 186 W CB -0.429 28.998 29.460 -0.055 0.000 1.103 186 W HN -0.280 nan 8.180 nan 0.000 0.670 187 V N 0.647 120.564 119.914 0.004 0.000 2.417 187 V HA 0.767 4.885 4.120 -0.003 0.000 0.291 187 V C 0.604 176.590 176.094 -0.180 0.000 1.024 187 V CA -0.681 61.581 62.300 -0.063 0.000 0.861 187 V CB 1.092 32.869 31.823 -0.077 0.000 0.985 187 V HN -0.013 nan 8.190 nan 0.000 0.436 188 G N 4.144 112.657 108.800 -0.477 0.000 2.509 188 G HA2 0.827 4.785 3.960 -0.003 0.000 0.328 188 G HA3 0.827 4.785 3.960 -0.003 0.000 0.328 188 G C -1.060 173.754 174.900 -0.143 0.000 1.194 188 G CA -0.649 44.162 45.100 -0.481 0.000 0.967 188 G HN 0.593 nan 8.290 nan 0.000 0.488 189 I N 0.354 121.041 120.570 0.196 0.000 2.534 189 I HA 0.364 4.532 4.170 -0.003 0.000 0.286 189 I C -0.197 176.089 176.117 0.283 0.000 1.094 189 I CA -0.423 61.036 61.300 0.265 0.000 1.055 189 I CB 2.426 40.502 38.000 0.127 0.000 1.225 189 I HN 0.542 nan 8.210 nan 0.000 0.435 190 T N 3.069 117.777 114.554 0.257 0.000 2.864 190 T HA 0.427 4.775 4.350 -0.003 0.000 0.289 190 T C -0.059 174.667 174.700 0.044 0.000 1.082 190 T CA -0.081 62.081 62.100 0.104 0.000 1.009 190 T CB 2.295 71.146 68.868 -0.028 0.000 1.234 190 T HN 0.700 nan 8.240 nan 0.000 0.526 191 Q N -0.203 119.603 119.800 0.010 0.000 2.126 191 Q HA 0.167 4.506 4.340 -0.003 0.000 0.233 191 Q C -0.630 175.358 176.000 -0.021 0.000 0.788 191 Q CA -0.176 55.627 55.803 0.001 0.000 0.968 191 Q CB 0.799 29.542 28.738 0.008 0.000 1.163 191 Q HN 0.618 nan 8.270 nan 0.000 0.471 192 D N 1.435 121.812 120.400 -0.038 0.000 2.393 192 D HA -0.005 4.633 4.640 -0.003 0.000 0.232 192 D C 0.400 176.651 176.300 -0.081 0.000 1.192 192 D CA 0.119 54.089 54.000 -0.051 0.000 0.882 192 D CB 1.058 41.828 40.800 -0.050 0.000 1.038 192 D HN -0.036 nan 8.370 nan 0.000 0.499 193 E N 2.524 122.685 120.200 -0.064 0.000 2.331 193 E HA -0.136 4.212 4.350 -0.003 0.000 0.199 193 E C 1.541 178.087 176.600 -0.090 0.000 1.008 193 E CA 0.392 56.748 56.400 -0.074 0.000 0.843 193 E CB -0.144 29.526 29.700 -0.050 0.000 0.761 193 E HN 0.615 nan 8.360 nan 0.000 0.507 194 A N 0.092 122.862 122.820 -0.084 0.000 2.235 194 A HA 0.021 4.339 4.320 -0.003 0.000 0.208 194 A C 2.107 179.622 177.584 -0.116 0.000 1.172 194 A CA 0.458 52.446 52.037 -0.081 0.000 0.786 194 A CB 0.138 19.103 19.000 -0.058 0.000 0.804 194 A HN 0.129 nan 8.150 nan 0.000 0.479 195 V N -1.548 118.260 119.914 -0.177 0.000 3.263 195 V HA 0.080 4.198 4.120 -0.003 0.000 0.248 195 V C 2.569 178.411 176.094 -0.420 0.000 1.145 195 V CA 1.188 63.312 62.300 -0.292 0.000 1.107 195 V CB -0.141 31.463 31.823 -0.364 0.000 0.797 195 V HN 0.528 nan 8.190 nan 0.000 0.467 196 A N -0.344 122.287 122.820 -0.316 0.000 1.844 196 A HA -0.113 4.205 4.320 -0.003 0.000 0.212 196 A C 2.047 179.549 177.584 -0.137 0.000 1.221 196 A CA 1.026 52.919 52.037 -0.241 0.000 0.607 196 A CB -0.502 18.412 19.000 -0.142 0.000 0.878 196 A HN 0.448 nan 8.150 nan 0.000 0.451 197 Q N -0.048 119.689 119.800 -0.104 0.000 2.308 197 Q HA -0.221 4.117 4.340 -0.003 0.000 0.209 197 Q C 1.904 177.861 176.000 -0.073 0.000 0.985 197 Q CA 1.348 57.106 55.803 -0.075 0.000 0.881 197 Q CB -0.242 28.459 28.738 -0.061 0.000 0.917 197 Q HN 0.723 nan 8.270 nan 0.000 0.443 198 N N 0.522 119.168 118.700 -0.090 0.000 2.135 198 N HA -0.073 4.665 4.740 -0.003 0.000 0.186 198 N C 0.008 175.487 175.510 -0.053 0.000 1.027 198 N CA 1.168 54.175 53.050 -0.071 0.000 0.849 198 N CB 0.100 38.536 38.487 -0.085 0.000 1.002 198 N HN 0.135 nan 8.380 nan 0.000 0.425 199 A N 0.028 122.816 122.820 -0.054 0.000 2.294 199 A HA 0.419 4.737 4.320 -0.003 0.000 0.330 199 A C 0.531 178.095 177.584 -0.033 0.000 1.133 199 A CA -0.438 51.596 52.037 -0.006 0.000 0.836 199 A CB 0.570 19.625 19.000 0.092 0.000 1.190 199 A HN 0.255 nan 8.150 nan 0.000 0.492 200 D N 0.757 121.134 120.400 -0.038 0.000 2.564 200 D HA -0.180 4.458 4.640 -0.003 0.000 0.209 200 D C 0.262 176.467 176.300 -0.158 0.000 1.075 200 D CA 1.945 55.893 54.000 -0.085 0.000 0.922 200 D CB -0.274 40.486 40.800 -0.066 0.000 1.186 200 D HN 0.608 nan 8.370 nan 0.000 0.487 201 N N 1.128 119.644 118.700 -0.307 0.000 2.498 201 N HA 0.229 4.968 4.740 -0.003 0.000 0.287 201 N C -0.585 174.696 175.510 -0.383 0.000 1.097 201 N CA -0.169 52.559 53.050 -0.537 0.000 0.973 201 N CB 1.647 39.312 38.487 -1.369 0.000 1.153 201 N HN 0.368 nan 8.380 nan 0.000 0.472 202 Q N 0.958 120.628 119.800 -0.217 0.000 2.309 202 Q HA 0.569 4.907 4.340 -0.003 0.000 0.273 202 Q C -1.763 174.242 176.000 0.009 0.000 1.040 202 Q CA -0.788 54.995 55.803 -0.032 0.000 0.834 202 Q CB 1.648 30.375 28.738 -0.019 0.000 1.345 202 Q HN 0.422 nan 8.270 nan 0.000 0.414 203 L N 2.555 123.835 121.223 0.094 0.000 2.446 203 L HA 0.508 4.846 4.340 -0.003 0.000 0.268 203 L C -2.583 174.325 176.870 0.065 0.000 0.975 203 L CA -1.985 52.897 54.840 0.070 0.000 0.848 203 L CB 2.317 44.438 42.059 0.104 0.000 1.225 203 L HN 0.485 nan 8.230 nan 0.000 0.410 204 P HA 0.371 nan 4.420 nan 0.000 0.275 204 P C -0.114 177.199 177.300 0.023 0.000 1.227 204 P CA -0.050 63.067 63.100 0.027 0.000 0.781 204 P CB 1.476 33.182 31.700 0.009 0.000 0.906 205 G N 1.490 110.309 108.800 0.032 0.000 2.650 205 G HA2 0.687 4.645 3.960 -0.003 0.000 0.310 205 G HA3 0.687 4.645 3.960 -0.003 0.000 0.310 205 G C -1.862 173.056 174.900 0.030 0.000 1.270 205 G CA -0.534 44.583 45.100 0.028 0.000 0.810 205 G HN 0.393 nan 8.290 nan 0.000 0.493 206 I N 0.893 121.482 120.570 0.032 0.000 2.571 206 I HA 0.290 4.458 4.170 -0.003 0.000 0.286 206 I C -0.312 175.827 176.117 0.037 0.000 1.134 206 I CA -0.565 60.753 61.300 0.031 0.000 1.052 206 I CB 2.180 40.194 38.000 0.024 0.000 1.237 206 I HN 0.321 nan 8.210 nan 0.000 0.435 207 I N 4.859 125.451 120.570 0.037 0.000 2.821 207 I HA -0.107 4.062 4.170 -0.003 0.000 0.294 207 I C 1.425 177.570 176.117 0.047 0.000 1.210 207 I CA 0.689 62.013 61.300 0.040 0.000 1.430 207 I CB 0.719 38.736 38.000 0.028 0.000 1.356 207 I HN 0.763 nan 8.210 nan 0.000 0.563 208 S N 3.972 119.712 115.700 0.066 0.000 2.506 208 S HA 0.100 4.568 4.470 -0.003 0.000 0.219 208 S C 0.226 174.917 174.600 0.152 0.000 1.031 208 S CA -0.079 58.171 58.200 0.083 0.000 0.911 208 S CB 0.168 63.409 63.200 0.070 0.000 0.812 208 S HN 0.800 nan 8.310 nan 0.000 0.497 209 H N -0.611 118.465 119.070 0.009 0.000 3.068 209 H HA 0.652 5.207 4.556 -0.003 0.000 0.342 209 H C -2.100 173.230 175.328 0.003 0.000 1.284 209 H CA -0.862 55.188 56.048 0.004 0.000 1.181 209 H CB 1.284 31.046 29.762 0.001 0.000 1.898 209 H HN 0.211 nan 8.280 nan 0.000 0.540 210 I N 3.163 123.309 120.570 -0.707 0.000 2.529 210 I HA 0.184 4.352 4.170 -0.003 0.000 0.284 210 I C -0.791 174.995 176.117 -0.552 0.000 1.088 210 I CA -0.472 60.560 61.300 -0.446 0.000 1.062 210 I CB 1.966 39.837 38.000 -0.216 0.000 1.218 210 I HN 0.525 nan 8.210 nan 0.000 0.442 211 E N 6.539 126.538 120.200 -0.336 0.000 2.146 211 E HA 0.377 4.725 4.350 -0.003 0.000 0.282 211 E C -0.689 175.850 176.600 -0.101 0.000 0.989 211 E CA -0.754 55.543 56.400 -0.173 0.000 0.799 211 E CB 0.977 30.657 29.700 -0.033 0.000 1.088 211 E HN 0.368 nan 8.360 nan 0.000 0.397 212 R N 2.620 123.074 120.500 -0.076 0.000 2.404 212 R HA 0.524 4.862 4.340 -0.003 0.000 0.291 212 R C 0.070 176.350 176.300 -0.032 0.000 1.025 212 R CA -0.454 55.616 56.100 -0.051 0.000 0.991 212 R CB 1.647 31.921 30.300 -0.043 0.000 1.053 212 R HN 0.649 nan 8.270 nan 0.000 0.479 213 G N -0.517 108.266 108.800 -0.028 0.000 3.015 213 G HA2 0.460 4.418 3.960 -0.003 0.000 0.281 213 G HA3 0.460 4.418 3.960 -0.003 0.000 0.281 213 G C 0.281 175.171 174.900 -0.018 0.000 1.386 213 G CA -0.060 45.027 45.100 -0.022 0.000 0.959 213 G HN 0.464 nan 8.290 nan 0.000 0.522 214 A N -0.977 121.834 122.820 -0.015 0.000 1.933 214 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 214 A C 1.728 179.305 177.584 -0.013 0.000 1.175 214 A CA 2.239 54.269 52.037 -0.012 0.000 0.628 214 A CB -0.264 18.729 19.000 -0.011 0.000 0.814 214 A HN 0.690 nan 8.150 nan 0.000 0.444 215 E N -2.323 117.868 120.200 -0.015 0.000 2.564 215 E HA 0.091 4.439 4.350 -0.003 0.000 0.203 215 E C -0.080 176.508 176.600 -0.020 0.000 0.867 215 E CA -0.288 56.103 56.400 -0.015 0.000 1.250 215 E CB 0.027 29.719 29.700 -0.014 0.000 1.215 215 E HN 0.298 nan 8.360 nan 0.000 0.566 216 Q N 0.756 120.541 119.800 -0.026 0.000 2.230 216 Q HA 0.355 4.693 4.340 -0.003 0.000 0.253 216 Q C -0.771 175.207 176.000 -0.037 0.000 0.919 216 Q CA -0.392 55.390 55.803 -0.034 0.000 0.908 216 Q CB 2.170 30.881 28.738 -0.044 0.000 1.245 216 Q HN 0.179 nan 8.270 nan 0.000 0.437 217 C N 2.327 121.603 119.300 -0.040 0.000 2.340 217 C HA 0.408 4.866 4.460 -0.003 0.000 0.323 217 C C -0.215 174.743 174.990 -0.053 0.000 1.260 217 C CA -0.447 58.544 59.018 -0.046 0.000 1.464 217 C CB 0.535 28.250 27.740 -0.041 0.000 2.156 217 C HN 0.875 nan 8.230 nan 0.000 0.476 218 E N 4.474 124.639 120.200 -0.058 0.000 2.115 218 E HA 0.506 4.854 4.350 -0.003 0.000 0.282 218 E C -1.066 175.502 176.600 -0.054 0.000 0.987 218 E CA -0.231 56.139 56.400 -0.051 0.000 0.797 218 E CB 1.155 30.835 29.700 -0.033 0.000 1.086 218 E HN 0.667 nan 8.360 nan 0.000 0.397 219 V N 6.493 126.384 119.914 -0.039 0.000 2.398 219 V HA 0.298 4.416 4.120 -0.003 0.000 0.286 219 V C 0.015 176.114 176.094 0.009 0.000 1.026 219 V CA -0.660 61.626 62.300 -0.024 0.000 0.868 219 V CB 1.258 33.073 31.823 -0.012 0.000 0.982 219 V HN 0.634 nan 8.190 nan 0.000 0.443 220 L N 5.834 127.080 121.223 0.038 0.000 2.276 220 L HA 0.590 4.928 4.340 -0.003 0.000 0.286 220 L C -0.225 176.684 176.870 0.064 0.000 1.024 220 L CA -0.058 54.820 54.840 0.063 0.000 0.826 220 L CB 1.360 43.481 42.059 0.103 0.000 1.211 220 L HN 0.611 nan 8.230 nan 0.000 0.422 221 M N 3.193 122.830 119.600 0.062 0.000 2.268 221 M HA 0.603 5.081 4.480 -0.003 0.000 0.344 221 M C -0.327 176.009 176.300 0.060 0.000 1.106 221 M CA -0.469 54.867 55.300 0.061 0.000 1.010 221 M CB 1.753 34.392 32.600 0.066 0.000 1.649 221 M HN 0.652 nan 8.290 nan 0.000 0.443 222 A N 6.368 129.217 122.820 0.048 0.000 2.302 222 A HA 0.540 4.858 4.320 -0.003 0.000 0.295 222 A C -0.519 177.081 177.584 0.027 0.000 1.235 222 A CA -0.590 51.471 52.037 0.040 0.000 0.876 222 A CB 0.009 19.029 19.000 0.033 0.000 1.133 222 A HN 0.955 nan 8.150 nan 0.000 0.533 223 L N 4.076 125.310 121.223 0.018 0.000 2.468 223 L HA 0.297 4.635 4.340 -0.003 0.000 0.254 223 L C -0.810 176.049 176.870 -0.018 0.000 1.171 223 L CA -1.623 53.207 54.840 -0.016 0.000 0.809 223 L CB 0.723 42.745 42.059 -0.063 0.000 1.155 223 L HN 0.569 nan 8.230 nan 0.000 0.473 224 P HA -0.074 nan 4.420 nan 0.000 0.231 224 P C 0.200 177.485 177.300 -0.026 0.000 1.168 224 P CA 0.752 63.837 63.100 -0.025 0.000 0.779 224 P CB 0.200 31.883 31.700 -0.030 0.000 0.844 225 D N -0.040 120.334 120.400 -0.042 0.000 2.371 225 D HA 0.098 4.736 4.640 -0.003 0.000 0.234 225 D C 1.750 178.049 176.300 -0.003 0.000 1.049 225 D CA 1.062 55.044 54.000 -0.031 0.000 0.907 225 D CB -0.688 40.075 40.800 -0.062 0.000 0.891 225 D HN 0.229 nan 8.370 nan 0.000 0.531 226 G N 0.830 109.630 108.800 0.001 0.000 2.245 226 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.264 226 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.264 226 G C 0.378 175.295 174.900 0.029 0.000 0.985 226 G CA 0.617 45.726 45.100 0.015 0.000 0.625 226 G HN 0.541 nan 8.290 nan 0.000 0.536 227 Q N 0.555 120.374 119.800 0.033 0.000 2.260 227 Q HA 0.674 5.012 4.340 -0.003 0.000 0.242 227 Q C -0.449 175.598 176.000 0.079 0.000 0.932 227 Q CA -0.169 55.676 55.803 0.070 0.000 0.891 227 Q CB 1.192 29.995 28.738 0.108 0.000 1.222 227 Q HN 0.138 nan 8.270 nan 0.000 0.453 228 T N 2.509 117.127 114.554 0.106 0.000 2.909 228 T HA 0.463 4.812 4.350 -0.003 0.000 0.286 228 T C -0.561 174.241 174.700 0.170 0.000 1.002 228 T CA -0.701 61.462 62.100 0.105 0.000 1.074 228 T CB 0.765 69.677 68.868 0.072 0.000 0.984 228 T HN 0.563 nan 8.240 nan 0.000 0.495 229 L N 2.078 123.391 121.223 0.150 0.000 2.334 229 L HA 0.771 5.109 4.340 -0.003 0.000 0.276 229 L C -0.889 176.036 176.870 0.092 0.000 1.014 229 L CA -0.639 54.319 54.840 0.197 0.000 0.815 229 L CB 1.298 43.481 42.059 0.207 0.000 1.268 229 L HN 0.792 nan 8.230 nan 0.000 0.428 230 C N 4.650 123.973 119.300 0.038 0.000 2.408 230 C HA 0.946 5.405 4.460 -0.003 0.000 0.321 230 C C -0.187 174.767 174.990 -0.061 0.000 1.245 230 C CA -0.088 58.919 59.018 -0.019 0.000 1.523 230 C CB 0.451 28.157 27.740 -0.056 0.000 2.178 230 C HN 0.983 nan 8.230 nan 0.000 0.488 231 A N 4.175 126.963 122.820 -0.054 0.000 2.422 231 A HA 0.784 5.102 4.320 -0.003 0.000 0.302 231 A C -0.354 177.177 177.584 -0.088 0.000 1.041 231 A CA -0.252 51.735 52.037 -0.082 0.000 0.708 231 A CB 1.397 20.369 19.000 -0.047 0.000 1.257 231 A HN 0.811 nan 8.150 nan 0.000 0.414 232 T N 1.965 116.445 114.554 -0.123 0.000 2.753 232 T HA 0.523 4.871 4.350 -0.003 0.000 0.297 232 T C -0.601 174.047 174.700 -0.086 0.000 0.981 232 T CA -0.155 61.879 62.100 -0.110 0.000 0.956 232 T CB 0.591 69.370 68.868 -0.148 0.000 0.936 232 T HN 0.481 nan 8.240 nan 0.000 0.463 233 V N 6.915 126.795 119.914 -0.057 0.000 2.487 233 V HA 0.366 4.484 4.120 -0.003 0.000 0.298 233 V C -2.323 173.756 176.094 -0.025 0.000 1.028 233 V CA -2.513 59.766 62.300 -0.034 0.000 0.860 233 V CB 1.918 33.731 31.823 -0.015 0.000 0.991 233 V HN 0.617 nan 8.190 nan 0.000 0.427 234 P HA -0.050 nan 4.420 nan 0.000 0.263 234 P C 1.187 178.482 177.300 -0.009 0.000 1.175 234 P CA 0.316 63.410 63.100 -0.011 0.000 0.761 234 P CB 0.517 32.217 31.700 -0.000 0.000 0.794 235 V N 2.130 122.037 119.914 -0.013 0.000 2.370 235 V HA -0.325 3.793 4.120 -0.003 0.000 0.252 235 V C 1.802 177.893 176.094 -0.005 0.000 1.068 235 V CA 2.330 64.622 62.300 -0.012 0.000 1.061 235 V CB -1.417 30.398 31.823 -0.014 0.000 0.656 235 V HN 0.669 nan 8.190 nan 0.000 0.455 236 N N 1.519 120.219 118.700 0.001 0.000 2.309 236 N HA -0.220 4.518 4.740 -0.003 0.000 0.182 236 N C 1.306 176.823 175.510 0.012 0.000 1.018 236 N CA 1.795 54.849 53.050 0.006 0.000 0.876 236 N CB -0.317 38.175 38.487 0.008 0.000 0.972 236 N HN 0.792 nan 8.380 nan 0.000 0.434 237 E N -0.292 119.918 120.200 0.016 0.000 2.411 237 E HA 0.333 4.681 4.350 -0.003 0.000 0.204 237 E C -0.217 176.400 176.600 0.028 0.000 1.059 237 E CA -0.231 56.187 56.400 0.029 0.000 1.112 237 E CB 0.570 30.295 29.700 0.042 0.000 1.168 237 E HN 0.485 nan 8.360 nan 0.000 0.445 238 A N -0.037 122.791 122.820 0.014 0.000 2.504 238 A HA 0.110 4.428 4.320 -0.003 0.000 0.263 238 A C 1.312 178.896 177.584 0.001 0.000 0.885 238 A CA -0.334 51.708 52.037 0.008 0.000 1.086 238 A CB -0.024 18.974 19.000 -0.004 0.000 1.203 238 A HN 0.102 nan 8.150 nan 0.000 0.496 239 T N 0.665 115.221 114.554 0.004 0.000 2.821 239 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 239 T C 2.111 176.812 174.700 0.001 0.000 1.046 239 T CA 2.108 64.208 62.100 0.000 0.000 1.139 239 T CB -0.142 68.728 68.868 0.002 0.000 0.871 239 T HN 0.806 nan 8.240 nan 0.000 0.454 240 S N 0.677 116.380 115.700 0.006 0.000 2.558 240 S HA 0.235 4.704 4.470 -0.003 0.000 0.217 240 S C 0.699 175.303 174.600 0.006 0.000 0.975 240 S CA -0.320 57.883 58.200 0.006 0.000 0.912 240 S CB -0.636 62.569 63.200 0.009 0.000 0.776 240 S HN 0.362 nan 8.310 nan 0.000 0.526 241 L N 1.950 123.176 121.223 0.005 0.000 2.453 241 L HA 0.282 4.620 4.340 -0.003 0.000 0.272 241 L C 0.240 177.107 176.870 -0.005 0.000 1.182 241 L CA 0.280 55.122 54.840 0.004 0.000 0.858 241 L CB 0.321 42.381 42.059 0.002 0.000 1.120 241 L HN 0.361 nan 8.230 nan 0.000 0.474 242 Q N 2.183 121.983 119.800 0.000 0.000 2.397 242 Q HA 0.255 4.593 4.340 -0.003 0.000 0.275 242 Q C -0.994 175.009 176.000 0.005 0.000 1.090 242 Q CA -0.774 55.028 55.803 -0.001 0.000 0.809 242 Q CB 2.813 31.554 28.738 0.004 0.000 1.362 242 Q HN 0.475 nan 8.270 nan 0.000 0.431 243 Q N 0.336 120.139 119.800 0.006 0.000 2.274 243 Q HA 0.218 4.556 4.340 -0.003 0.000 0.280 243 Q C 0.481 176.496 176.000 0.025 0.000 1.047 243 Q CA 1.482 57.298 55.803 0.022 0.000 0.907 243 Q CB 0.084 28.846 28.738 0.039 0.000 1.171 243 Q HN 0.932 nan 8.270 nan 0.000 0.381 244 G N 2.832 111.649 108.800 0.028 0.000 2.175 244 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.244 244 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.244 244 G C -0.001 174.911 174.900 0.020 0.000 0.982 244 G CA 0.256 45.370 45.100 0.024 0.000 0.641 244 G HN 0.637 nan 8.290 nan 0.000 0.527 245 Q N 0.284 120.096 119.800 0.020 0.000 2.327 245 Q HA 0.420 4.758 4.340 -0.003 0.000 0.254 245 Q C -0.142 175.871 176.000 0.021 0.000 0.952 245 Q CA -0.448 55.366 55.803 0.018 0.000 0.884 245 Q CB 0.215 28.964 28.738 0.017 0.000 1.224 245 Q HN 0.385 nan 8.270 nan 0.000 0.422 246 N N 2.352 121.063 118.700 0.018 0.000 2.399 246 N HA 0.175 4.913 4.740 -0.003 0.000 0.259 246 N C -0.830 174.694 175.510 0.024 0.000 1.160 246 N CA -0.165 52.896 53.050 0.019 0.000 0.946 246 N CB 0.833 39.328 38.487 0.013 0.000 1.156 246 N HN 0.327 nan 8.380 nan 0.000 0.489 247 V N -0.613 119.322 119.914 0.034 0.000 3.158 247 V HA 0.717 4.835 4.120 -0.003 0.000 0.315 247 V C 0.093 176.222 176.094 0.059 0.000 1.148 247 V CA -0.757 61.571 62.300 0.047 0.000 1.042 247 V CB 2.113 33.972 31.823 0.061 0.000 1.101 247 V HN 0.339 nan 8.190 nan 0.000 0.448 248 T N 1.906 116.509 114.554 0.082 0.000 2.815 248 T HA 0.751 5.099 4.350 -0.003 0.000 0.289 248 T C -0.080 174.742 174.700 0.204 0.000 1.000 248 T CA 0.174 62.336 62.100 0.104 0.000 0.958 248 T CB 0.978 69.882 68.868 0.061 0.000 0.944 248 T HN 1.309 nan 8.240 nan 0.000 0.442 249 A N 3.822 126.770 122.820 0.213 0.000 2.354 249 A HA 0.740 5.058 4.320 -0.003 0.000 0.269 249 A C -0.792 177.035 177.584 0.405 0.000 1.109 249 A CA -0.373 51.834 52.037 0.284 0.000 0.800 249 A CB 0.013 19.150 19.000 0.228 0.000 1.045 249 A HN 0.875 nan 8.150 nan 0.000 0.489 250 Y N -0.269 120.181 120.300 0.249 0.000 2.534 250 Y HA 0.797 5.346 4.550 -0.001 0.000 0.345 250 Y C -1.103 175.030 175.900 0.389 0.000 1.031 250 Y CA -2.481 55.744 58.100 0.208 0.000 1.022 250 Y CB 0.930 39.427 38.460 0.062 0.000 1.292 250 Y HN 0.845 nan 8.280 nan 0.000 0.459 251 F N -0.450 119.558 119.950 0.096 0.000 2.711 251 F HA 0.704 5.229 4.527 -0.002 0.000 0.313 251 F C -1.557 174.311 175.800 0.114 0.000 1.141 251 F CA -1.674 56.354 58.000 0.048 0.000 0.941 251 F CB 0.931 39.979 39.000 0.079 0.000 1.349 251 F HN 0.472 nan 8.300 nan 0.000 0.464 252 N N -0.319 118.497 118.700 0.194 0.000 2.478 252 N HA 0.657 5.395 4.740 -0.003 0.000 0.275 252 N C 0.685 176.267 175.510 0.120 0.000 1.221 252 N CA -0.015 53.087 53.050 0.086 0.000 0.979 252 N CB 1.483 40.019 38.487 0.082 0.000 1.202 252 N HN 0.868 nan 8.380 nan 0.000 0.564 253 A N -0.042 122.830 122.820 0.086 0.000 1.968 253 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 253 A C 0.989 178.624 177.584 0.084 0.000 1.169 253 A CA 1.525 53.637 52.037 0.125 0.000 0.638 253 A CB -0.477 18.642 19.000 0.199 0.000 0.812 253 A HN 0.787 nan 8.150 nan 0.000 0.446 254 D N -0.103 120.318 120.400 0.034 0.000 2.319 254 D HA -0.012 4.626 4.640 -0.003 0.000 0.230 254 D C 0.932 177.148 176.300 -0.140 0.000 1.094 254 D CA 0.916 54.883 54.000 -0.054 0.000 0.856 254 D CB -0.496 40.268 40.800 -0.060 0.000 0.915 254 D HN 0.404 nan 8.370 nan 0.000 0.517 255 S N -0.986 114.654 115.700 -0.099 0.000 2.602 255 S HA 0.369 4.837 4.470 -0.003 0.000 0.240 255 S C 0.067 174.576 174.600 -0.151 0.000 0.992 255 S CA -0.594 57.440 58.200 -0.277 0.000 0.971 255 S CB 0.188 63.295 63.200 -0.155 0.000 0.855 255 S HN 0.015 nan 8.310 nan 0.000 0.481 256 V N 2.005 121.892 119.914 -0.045 0.000 2.588 256 V HA 0.540 4.658 4.120 -0.003 0.000 0.304 256 V C -0.398 175.681 176.094 -0.025 0.000 1.042 256 V CA -0.832 61.481 62.300 0.022 0.000 0.877 256 V CB 1.769 33.675 31.823 0.138 0.000 0.996 256 V HN 0.446 nan 8.190 nan 0.000 0.425 257 I N 4.564 125.120 120.570 -0.022 0.000 2.498 257 I HA 0.504 4.672 4.170 -0.003 0.000 0.301 257 I C -0.588 175.516 176.117 -0.021 0.000 0.984 257 I CA -0.621 60.659 61.300 -0.032 0.000 1.204 257 I CB 1.984 39.967 38.000 -0.028 0.000 1.362 257 I HN 0.427 nan 8.210 nan 0.000 0.471 258 I N 4.471 125.030 120.570 -0.017 0.000 2.354 258 I HA 0.454 4.622 4.170 -0.003 0.000 0.292 258 I C 0.267 176.376 176.117 -0.013 0.000 0.989 258 I CA -0.328 60.968 61.300 -0.007 0.000 1.188 258 I CB 1.748 39.753 38.000 0.008 0.000 1.342 258 I HN 0.598 nan 8.210 nan 0.000 0.457 259 A N 4.498 127.309 122.820 -0.015 0.000 2.256 259 A HA 0.899 5.217 4.320 -0.003 0.000 0.318 259 A C -0.104 177.490 177.584 0.016 0.000 1.103 259 A CA -0.270 51.760 52.037 -0.011 0.000 0.860 259 A CB 1.701 20.684 19.000 -0.028 0.000 1.182 259 A HN 0.672 nan 8.150 nan 0.000 0.501 260 T N -0.884 113.680 114.554 0.018 0.000 2.669 260 T HA 0.385 4.733 4.350 -0.003 0.000 0.305 260 T C -1.105 173.605 174.700 0.016 0.000 1.838 260 T CA -0.615 61.503 62.100 0.029 0.000 0.978 260 T CB -0.055 68.828 68.868 0.023 0.000 1.851 260 T HN 0.607 nan 8.240 nan 0.000 0.503 261 L N 0.000 121.233 121.223 0.017 0.000 2.949 261 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 261 L CA 0.000 54.845 54.840 0.009 0.000 0.813 261 L CB 0.000 42.066 42.059 0.012 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502