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 3lwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SAAIRKKLVI VGDGACGKTC LLIVFSKDQF PEVYVPTVFE NYVADIEVDG DATA SEQUENCE KQVELALWDT AGQEDYDRLR PLSYPDTDVI LMCFSIDSPD SLENIPEKWT DATA SEQUENCE PEVKHFCPNV PIILVGNKKD LRNDEHTRRE LAKMKQEPVK PEEGRDMANR DATA SEQUENCE IGAFGYMECS AKTKDGVREV FEMATRAALQ A 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 A N 2.516 125.341 122.820 0.008 0.000 2.286 2 A HA 0.914 5.234 4.320 0.001 0.000 0.286 2 A C 0.811 178.401 177.584 0.011 0.000 1.097 2 A CA -0.281 51.761 52.037 0.009 0.000 0.821 2 A CB 0.295 19.301 19.000 0.009 0.000 1.076 2 A HN 2.161 nan 8.150 nan 0.000 0.490 3 A N 1.045 123.872 122.820 0.012 0.000 2.462 3 A HA 0.464 4.784 4.320 0.001 0.000 0.243 3 A C 0.174 177.770 177.584 0.019 0.000 1.076 3 A CA -0.219 51.828 52.037 0.016 0.000 0.773 3 A CB -0.425 18.584 19.000 0.016 0.000 1.010 3 A HN 0.702 nan 8.150 nan 0.000 0.493 4 I N 2.786 123.369 120.570 0.022 0.000 2.505 4 I HA 0.101 4.272 4.170 0.001 0.000 0.287 4 I C 0.734 176.870 176.117 0.031 0.000 1.104 4 I CA 0.606 61.920 61.300 0.023 0.000 1.387 4 I CB -0.001 38.012 38.000 0.022 0.000 1.404 4 I HN 0.585 nan 8.210 nan 0.000 0.528 5 R N 6.331 126.850 120.500 0.031 0.000 2.514 5 R HA 0.609 4.949 4.340 0.001 0.000 0.301 5 R C -0.746 175.578 176.300 0.039 0.000 0.962 5 R CA -1.042 55.084 56.100 0.044 0.000 0.882 5 R CB 1.864 32.191 30.300 0.046 0.000 1.143 5 R HN 0.389 nan 8.270 nan 0.000 0.452 6 K N 2.176 122.608 120.400 0.055 0.000 2.464 6 K HA 0.272 4.593 4.320 0.001 0.000 0.253 6 K C -1.093 175.539 176.600 0.053 0.000 0.933 6 K CA -0.796 55.511 56.287 0.033 0.000 0.801 6 K CB 2.740 35.255 32.500 0.026 0.000 1.271 6 K HN 0.439 nan 8.250 nan 0.000 0.430 7 K N 3.321 123.714 120.400 -0.011 0.000 2.235 7 K HA 0.421 4.742 4.320 0.001 0.000 0.266 7 K C -1.065 175.497 176.600 -0.065 0.000 0.980 7 K CA -0.601 55.643 56.287 -0.071 0.000 0.849 7 K CB 0.977 33.305 32.500 -0.288 0.000 1.098 7 K HN 0.575 nan 8.250 nan 0.000 0.445 8 L N 5.251 126.499 121.223 0.042 0.000 2.333 8 L HA 0.504 4.844 4.340 0.001 0.000 0.280 8 L C -1.530 175.414 176.870 0.123 0.000 1.004 8 L CA -0.786 54.097 54.840 0.072 0.000 0.820 8 L CB 1.673 43.822 42.059 0.149 0.000 1.247 8 L HN 0.441 nan 8.230 nan 0.000 0.416 9 V N 6.247 126.200 119.914 0.065 0.000 2.604 9 V HA 0.454 4.574 4.120 0.001 0.000 0.305 9 V C -0.231 175.909 176.094 0.076 0.000 1.043 9 V CA -0.544 61.834 62.300 0.130 0.000 0.888 9 V CB 1.923 33.826 31.823 0.133 0.000 0.995 9 V HN 0.677 nan 8.190 nan 0.000 0.429 10 I N 4.495 125.106 120.570 0.068 0.000 2.377 10 I HA 0.720 4.890 4.170 0.001 0.000 0.293 10 I C -0.927 175.145 176.117 -0.074 0.000 0.987 10 I CA -0.344 60.940 61.300 -0.027 0.000 1.185 10 I CB 1.613 39.588 38.000 -0.041 0.000 1.341 10 I HN 0.465 nan 8.210 nan 0.000 0.455 11 V N 6.555 126.362 119.914 -0.178 0.000 3.040 11 V HA 1.027 5.147 4.120 0.001 0.000 0.312 11 V C -0.063 175.637 176.094 -0.656 0.000 1.115 11 V CA 0.377 62.450 62.300 -0.379 0.000 0.998 11 V CB 1.924 33.606 31.823 -0.234 0.000 1.042 11 V HN 1.047 nan 8.190 nan 0.000 0.433 12 G N 2.974 110.996 108.800 -1.296 0.000 2.351 12 G HA2 0.151 4.111 3.960 0.001 0.000 0.353 12 G HA3 0.151 4.111 3.960 0.001 0.000 0.353 12 G C -1.636 172.960 174.900 -0.506 0.000 1.358 12 G CA -0.762 43.610 45.100 -1.213 0.000 0.995 12 G HN 0.670 nan 8.290 nan 0.000 0.611 13 D N -0.038 120.412 120.400 0.082 0.000 2.378 13 D HA 0.451 5.092 4.640 0.001 0.000 0.238 13 D C 1.346 177.747 176.300 0.168 0.000 1.180 13 D CA 1.163 55.367 54.000 0.341 0.000 0.895 13 D CB 0.508 41.522 40.800 0.356 0.000 1.192 13 D HN 0.856 nan 8.370 nan 0.000 0.438 14 G N -0.273 108.642 108.800 0.191 0.000 2.265 14 G HA2 0.318 4.279 3.960 0.001 0.000 0.240 14 G HA3 0.318 4.279 3.960 0.001 0.000 0.240 14 G C 0.800 175.760 174.900 0.100 0.000 1.270 14 G CA 0.244 45.423 45.100 0.130 0.000 0.901 14 G HN 0.902 nan 8.290 nan 0.000 0.507 15 A N 0.187 123.050 122.820 0.073 0.000 3.021 15 A HA -0.284 4.037 4.320 0.001 0.000 0.257 15 A C 1.929 179.548 177.584 0.059 0.000 1.277 15 A CA 1.891 53.966 52.037 0.064 0.000 1.012 15 A CB -2.217 16.826 19.000 0.073 0.000 1.147 15 A HN 2.371 nan 8.150 nan 0.000 0.861 16 C N -2.123 117.206 119.300 0.048 0.000 2.576 16 C HA 0.559 5.019 4.460 0.001 0.000 0.267 16 C C 2.048 177.035 174.990 -0.005 0.000 1.364 16 C CA 0.792 59.831 59.018 0.035 0.000 1.723 16 C CB -0.851 26.915 27.740 0.044 0.000 1.778 16 C HN 2.600 nan 8.230 nan 0.000 0.572 17 G N 0.684 109.483 108.800 -0.002 0.000 2.159 17 G HA2 -0.181 3.780 3.960 0.001 0.000 0.170 17 G HA3 -0.181 3.780 3.960 0.001 0.000 0.170 17 G C 0.774 175.653 174.900 -0.034 0.000 1.007 17 G CA 0.263 45.360 45.100 -0.004 0.000 0.672 17 G HN 0.528 nan 8.290 nan 0.000 0.507 18 K N -0.034 120.333 120.400 -0.056 0.000 1.985 18 K HA -0.067 4.253 4.320 0.001 0.000 0.210 18 K C 2.581 179.111 176.600 -0.117 0.000 1.047 18 K CA 2.000 58.235 56.287 -0.087 0.000 0.932 18 K CB -0.396 32.048 32.500 -0.092 0.000 0.716 18 K HN 0.312 nan 8.250 nan 0.000 0.439 19 T N 1.118 115.607 114.554 -0.109 0.000 2.708 19 T HA -0.166 4.184 4.350 0.001 0.000 0.266 19 T C 2.211 176.803 174.700 -0.181 0.000 1.037 19 T CA 1.325 63.322 62.100 -0.173 0.000 1.146 19 T CB -0.548 68.282 68.868 -0.062 0.000 0.865 19 T HN 0.294 nan 8.240 nan 0.000 0.435 20 C N 1.021 120.270 119.300 -0.086 0.000 2.411 20 C HA 0.021 4.481 4.460 0.001 0.000 0.279 20 C C 2.596 177.582 174.990 -0.006 0.000 1.288 20 C CA 0.164 59.156 59.018 -0.043 0.000 1.764 20 C CB -1.393 26.394 27.740 0.078 0.000 1.974 20 C HN 0.450 nan 8.230 nan 0.000 0.498 21 L N 0.523 121.736 121.223 -0.017 0.000 2.095 21 L HA 0.022 4.363 4.340 0.001 0.000 0.204 21 L C 2.306 179.193 176.870 0.028 0.000 1.080 21 L CA 1.732 56.606 54.840 0.057 0.000 0.759 21 L CB -0.748 41.351 42.059 0.067 0.000 0.914 21 L HN 0.282 nan 8.230 nan 0.000 0.439 22 L N -0.915 120.219 121.223 -0.148 0.000 2.012 22 L HA -0.249 4.092 4.340 0.001 0.000 0.210 22 L C 2.577 179.233 176.870 -0.357 0.000 1.073 22 L CA 1.596 56.211 54.840 -0.375 0.000 0.748 22 L CB -0.689 40.790 42.059 -0.966 0.000 0.891 22 L HN 0.246 nan 8.230 nan 0.000 0.431 23 I N -0.588 119.806 120.570 -0.293 0.000 2.286 23 I HA -0.249 3.921 4.170 0.001 0.000 0.248 23 I C 2.388 178.447 176.117 -0.097 0.000 1.115 23 I CA 1.013 62.267 61.300 -0.077 0.000 1.392 23 I CB -0.138 37.825 38.000 -0.062 0.000 1.065 23 I HN 0.043 nan 8.210 nan 0.000 0.418 24 V N 0.203 120.088 119.914 -0.048 0.000 2.488 24 V HA -0.246 3.874 4.120 0.001 0.000 0.246 24 V C 2.158 178.219 176.094 -0.056 0.000 1.046 24 V CA 1.475 63.773 62.300 -0.002 0.000 1.053 24 V CB -0.616 31.268 31.823 0.101 0.000 0.679 24 V HN 0.354 nan 8.190 nan 0.000 0.458 25 F N 2.311 122.088 119.950 -0.287 0.000 2.075 25 F HA -0.204 4.323 4.527 0.000 0.000 0.297 25 F C 2.753 178.327 175.800 -0.376 0.000 1.113 25 F CA 1.933 59.658 58.000 -0.457 0.000 1.218 25 F CB -0.659 37.650 39.000 -1.152 0.000 0.984 25 F HN 0.231 nan 8.300 nan 0.000 0.472 26 S N -0.669 114.675 115.700 -0.593 0.000 2.387 26 S HA -0.124 4.346 4.470 0.001 0.000 0.226 26 S C 1.857 176.100 174.600 -0.593 0.000 1.026 26 S CA 1.162 58.859 58.200 -0.838 0.000 0.972 26 S CB -0.481 62.052 63.200 -1.112 0.000 0.814 26 S HN 0.507 nan 8.310 nan 0.000 0.477 27 K N 0.050 120.238 120.400 -0.353 0.000 2.373 27 K HA 0.128 4.448 4.320 0.001 0.000 0.200 27 K C -0.189 176.325 176.600 -0.143 0.000 1.054 27 K CA 0.567 56.727 56.287 -0.212 0.000 1.065 27 K CB 0.301 32.708 32.500 -0.155 0.000 0.886 27 K HN 0.273 nan 8.250 nan 0.000 0.546 28 D N 2.011 122.321 120.400 -0.150 0.000 2.945 28 D HA -0.208 4.432 4.640 0.001 0.000 0.225 28 D C -0.734 175.544 176.300 -0.037 0.000 1.158 28 D CA 1.224 55.171 54.000 -0.088 0.000 0.805 28 D CB -0.836 39.912 40.800 -0.086 0.000 1.098 28 D HN 0.382 nan 8.370 nan 0.000 0.426 29 Q N -0.176 119.608 119.800 -0.027 0.000 2.281 29 Q HA 0.374 4.715 4.340 0.001 0.000 0.263 29 Q C -1.372 174.652 176.000 0.039 0.000 0.989 29 Q CA -0.894 54.913 55.803 0.007 0.000 0.852 29 Q CB 0.682 29.403 28.738 -0.028 0.000 1.337 29 Q HN 0.102 nan 8.270 nan 0.000 0.418 30 F N 6.136 126.047 119.950 -0.064 0.000 2.495 30 F HA 0.417 4.945 4.527 0.001 0.000 0.365 30 F C -1.902 173.847 175.800 -0.085 0.000 1.090 30 F CA -1.829 56.130 58.000 -0.068 0.000 1.235 30 F CB 0.876 39.846 39.000 -0.051 0.000 1.119 30 F HN 0.390 nan 8.300 nan 0.000 0.562 31 P HA 0.070 nan 4.420 nan 0.000 0.274 31 P C -0.212 176.775 177.300 -0.523 0.000 1.291 31 P CA 0.168 62.931 63.100 -0.562 0.000 0.815 31 P CB 0.707 32.027 31.700 -0.634 0.000 0.897 32 E N 1.817 121.901 120.200 -0.193 0.000 2.216 32 E HA -0.031 4.319 4.350 0.001 0.000 0.192 32 E C 1.399 177.976 176.600 -0.039 0.000 0.988 32 E CA 1.003 57.386 56.400 -0.028 0.000 0.834 32 E CB 0.105 29.827 29.700 0.037 0.000 0.772 32 E HN 0.260 nan 8.360 nan 0.000 0.479 33 V N -0.147 119.726 119.914 -0.068 0.000 2.490 33 V HA -0.017 4.103 4.120 0.001 0.000 0.238 33 V C 0.647 176.786 176.094 0.075 0.000 1.056 33 V CA 0.903 63.219 62.300 0.028 0.000 1.075 33 V CB -0.234 31.646 31.823 0.094 0.000 0.746 33 V HN 0.231 nan 8.190 nan 0.000 0.479 34 Y N -1.311 118.946 120.300 -0.071 0.000 2.470 34 Y HA 0.763 5.314 4.550 0.001 0.000 0.341 34 Y C -1.092 174.745 175.900 -0.105 0.000 1.021 34 Y CA -1.572 56.487 58.100 -0.069 0.000 1.025 34 Y CB 1.716 40.148 38.460 -0.047 0.000 1.266 34 Y HN -0.130 nan 8.280 nan 0.000 0.448 35 V N 6.039 125.860 119.914 -0.155 0.000 2.364 35 V HA 0.605 4.725 4.120 0.001 0.000 0.272 35 V C -2.588 173.479 176.094 -0.046 0.000 1.036 35 V CA -2.560 59.589 62.300 -0.251 0.000 0.880 35 V CB 0.870 32.565 31.823 -0.213 0.000 0.991 35 V HN 0.771 nan 8.190 nan 0.000 0.460 36 P HA 0.171 nan 4.420 nan 0.000 0.268 36 P C 0.836 178.187 177.300 0.085 0.000 1.208 36 P CA 0.299 63.472 63.100 0.122 0.000 0.777 36 P CB 0.639 32.397 31.700 0.096 0.000 0.875 37 T N -1.984 112.630 114.554 0.100 0.000 3.031 37 T HA 0.084 4.434 4.350 0.001 0.000 0.254 37 T C 0.585 175.334 174.700 0.083 0.000 1.060 37 T CA 0.399 62.545 62.100 0.076 0.000 1.135 37 T CB -0.208 68.698 68.868 0.064 0.000 0.896 37 T HN 0.101 nan 8.240 nan 0.000 0.472 38 V N 2.593 122.556 119.914 0.082 0.000 2.328 38 V HA 0.487 4.607 4.120 0.001 0.000 0.278 38 V C -0.958 175.200 176.094 0.107 0.000 1.021 38 V CA -1.132 61.213 62.300 0.075 0.000 0.838 38 V CB 0.498 32.337 31.823 0.027 0.000 0.999 38 V HN 0.458 nan 8.190 nan 0.000 0.447 39 F N 4.804 124.741 119.950 -0.021 0.000 2.391 39 F HA 0.461 4.988 4.527 0.001 0.000 0.359 39 F C 0.747 176.523 175.800 -0.041 0.000 1.122 39 F CA -0.494 57.489 58.000 -0.029 0.000 1.120 39 F CB 0.803 39.790 39.000 -0.022 0.000 1.142 39 F HN 0.465 nan 8.300 nan 0.000 0.483 40 E N 4.282 124.180 120.200 -0.503 0.000 2.338 40 E HA 0.037 4.387 4.350 0.001 0.000 0.272 40 E C -0.238 176.062 176.600 -0.500 0.000 1.029 40 E CA -0.400 55.757 56.400 -0.405 0.000 0.872 40 E CB 0.288 29.789 29.700 -0.333 0.000 1.015 40 E HN 0.559 nan 8.360 nan 0.000 0.417 41 N N 1.802 120.330 118.700 -0.287 0.000 2.151 41 N HA -0.166 4.574 4.740 0.001 0.000 0.265 41 N C -0.906 174.528 175.510 -0.126 0.000 1.254 41 N CA 0.999 53.903 53.050 -0.244 0.000 0.823 41 N CB -0.095 38.108 38.487 -0.474 0.000 1.061 41 N HN 0.429 nan 8.380 nan 0.000 0.472 42 Y N 1.135 121.384 120.300 -0.084 0.000 2.433 42 Y HA 0.453 5.003 4.550 0.001 0.000 0.337 42 Y C -1.191 174.749 175.900 0.068 0.000 1.026 42 Y CA -0.943 57.127 58.100 -0.048 0.000 1.037 42 Y CB 1.178 39.627 38.460 -0.019 0.000 1.245 42 Y HN 0.230 nan 8.280 nan 0.000 0.443 43 V N 5.991 125.709 119.914 -0.327 0.000 2.383 43 V HA 0.719 4.839 4.120 0.001 0.000 0.275 43 V C 0.053 176.019 176.094 -0.213 0.000 1.036 43 V CA -0.324 61.896 62.300 -0.133 0.000 0.889 43 V CB 0.862 32.617 31.823 -0.114 0.000 0.985 43 V HN 0.875 nan 8.190 nan 0.000 0.459 44 A N 3.947 126.849 122.820 0.138 0.000 2.305 44 A HA 0.563 4.883 4.320 0.001 0.000 0.322 44 A C -0.244 177.402 177.584 0.103 0.000 1.187 44 A CA -0.694 51.437 52.037 0.157 0.000 0.825 44 A CB 0.392 19.543 19.000 0.252 0.000 1.164 44 A HN 0.783 nan 8.150 nan 0.000 0.498 45 D N 2.059 122.485 120.400 0.044 0.000 2.336 45 D HA 0.359 5.000 4.640 0.001 0.000 0.249 45 D C -0.743 175.602 176.300 0.076 0.000 1.213 45 D CA 0.789 54.818 54.000 0.047 0.000 0.870 45 D CB 1.292 42.098 40.800 0.010 0.000 1.076 45 D HN 0.505 nan 8.370 nan 0.000 0.483 46 I N 1.224 121.860 120.570 0.110 0.000 2.722 46 I HA 0.174 4.344 4.170 0.001 0.000 0.295 46 I C -1.317 174.862 176.117 0.103 0.000 1.161 46 I CA -0.643 60.740 61.300 0.138 0.000 1.032 46 I CB 2.576 40.725 38.000 0.249 0.000 1.244 46 I HN 0.069 nan 8.210 nan 0.000 0.421 47 E N 7.367 127.621 120.200 0.089 0.000 2.187 47 E HA 0.552 4.902 4.350 0.001 0.000 0.268 47 E C -1.870 174.773 176.600 0.071 0.000 0.896 47 E CA -0.582 55.859 56.400 0.068 0.000 0.766 47 E CB 2.105 31.836 29.700 0.052 0.000 1.142 47 E HN 0.449 nan 8.360 nan 0.000 0.408 48 V N 0.828 120.778 119.914 0.061 0.000 2.686 48 V HA 0.492 4.613 4.120 0.001 0.000 0.306 48 V C -0.497 175.625 176.094 0.046 0.000 1.065 48 V CA -0.779 61.555 62.300 0.056 0.000 0.894 48 V CB 1.680 33.538 31.823 0.059 0.000 1.004 48 V HN 0.717 nan 8.190 nan 0.000 0.424 49 D N 3.239 123.665 120.400 0.043 0.000 2.772 49 D HA -0.172 4.469 4.640 0.001 0.000 0.233 49 D C 1.320 177.639 176.300 0.032 0.000 1.143 49 D CA 2.034 56.056 54.000 0.037 0.000 0.700 49 D CB -1.350 39.473 40.800 0.039 0.000 1.076 49 D HN 2.133 nan 8.370 nan 0.000 0.430 50 G N -0.433 108.386 108.800 0.032 0.000 2.168 50 G HA2 -0.377 3.583 3.960 0.001 0.000 0.263 50 G HA3 -0.377 3.583 3.960 0.001 0.000 0.263 50 G C 0.181 175.098 174.900 0.028 0.000 0.977 50 G CA 0.730 45.846 45.100 0.028 0.000 0.659 50 G HN 0.478 nan 8.290 nan 0.000 0.533 51 K N 0.898 121.317 120.400 0.032 0.000 2.334 51 K HA 0.360 4.680 4.320 0.001 0.000 0.265 51 K C 0.087 176.708 176.600 0.036 0.000 1.039 51 K CA -0.661 55.645 56.287 0.030 0.000 0.920 51 K CB 1.068 33.585 32.500 0.029 0.000 1.160 51 K HN 0.071 nan 8.250 nan 0.000 0.451 52 Q N 2.179 121.999 119.800 0.033 0.000 2.313 52 Q HA 0.186 4.527 4.340 0.001 0.000 0.266 52 Q C -0.363 175.662 176.000 0.041 0.000 0.989 52 Q CA 0.068 55.894 55.803 0.037 0.000 0.890 52 Q CB 1.450 30.206 28.738 0.029 0.000 1.200 52 Q HN 0.331 nan 8.270 nan 0.000 0.396 53 V N 2.940 122.887 119.914 0.055 0.000 2.735 53 V HA 0.262 4.382 4.120 0.001 0.000 0.310 53 V C -0.411 175.727 176.094 0.073 0.000 1.061 53 V CA -0.796 61.541 62.300 0.062 0.000 0.913 53 V CB 2.263 34.128 31.823 0.070 0.000 1.005 53 V HN 0.684 nan 8.190 nan 0.000 0.428 54 E N 3.503 123.743 120.200 0.067 0.000 2.014 54 E HA 0.329 4.679 4.350 0.001 0.000 0.275 54 E C -1.043 175.624 176.600 0.112 0.000 0.997 54 E CA -0.636 55.809 56.400 0.074 0.000 0.804 54 E CB 1.605 31.334 29.700 0.048 0.000 1.090 54 E HN 0.355 nan 8.360 nan 0.000 0.401 55 L N 3.257 124.577 121.223 0.162 0.000 2.259 55 L HA 0.324 4.664 4.340 0.001 0.000 0.288 55 L C -0.405 176.632 176.870 0.278 0.000 1.051 55 L CA -0.311 54.663 54.840 0.223 0.000 0.824 55 L CB 0.592 42.829 42.059 0.297 0.000 1.206 55 L HN 0.478 nan 8.230 nan 0.000 0.429 56 A N 6.618 129.608 122.820 0.283 0.000 2.354 56 A HA 0.512 4.833 4.320 0.001 0.000 0.281 56 A C -0.444 177.464 177.584 0.540 0.000 1.174 56 A CA -0.399 51.872 52.037 0.390 0.000 0.828 56 A CB -0.172 19.113 19.000 0.476 0.000 1.099 56 A HN 0.716 nan 8.150 nan 0.000 0.516 57 L N 3.021 124.563 121.223 0.531 0.000 2.255 57 L HA 0.286 4.627 4.340 0.001 0.000 0.289 57 L C -1.119 176.070 176.870 0.532 0.000 1.046 57 L CA -0.279 54.891 54.840 0.549 0.000 0.816 57 L CB 0.519 42.913 42.059 0.559 0.000 1.197 57 L HN 0.733 nan 8.230 nan 0.000 0.427 58 W N 2.580 124.001 121.300 0.202 0.000 2.294 58 W HA 0.297 4.957 4.660 0.000 0.000 0.314 58 W C 0.255 176.846 176.519 0.119 0.000 1.044 58 W CA -0.640 56.801 57.345 0.160 0.000 1.284 58 W CB 0.817 30.338 29.460 0.101 0.000 1.231 58 W HN 0.320 nan 8.180 nan 0.000 0.419 59 D N 1.034 121.598 120.400 0.273 0.000 2.264 59 D HA 0.210 4.850 4.640 0.001 0.000 0.249 59 D C 1.041 177.426 176.300 0.141 0.000 1.070 59 D CA 0.129 54.217 54.000 0.146 0.000 0.912 59 D CB 1.424 42.308 40.800 0.141 0.000 1.193 59 D HN 0.401 nan 8.370 nan 0.000 0.427 60 T N -0.316 114.288 114.554 0.085 0.000 3.084 60 T HA 0.484 4.835 4.350 0.001 0.000 0.270 60 T C 0.701 175.444 174.700 0.072 0.000 1.008 60 T CA -0.303 61.841 62.100 0.073 0.000 0.900 60 T CB 0.094 68.992 68.868 0.051 0.000 1.084 60 T HN 0.404 nan 8.240 nan 0.000 0.538 61 A N 0.567 123.424 122.820 0.061 0.000 2.561 61 A HA 0.525 4.845 4.320 0.001 0.000 0.234 61 A C 1.746 179.387 177.584 0.094 0.000 1.055 61 A CA 0.565 52.645 52.037 0.072 0.000 0.756 61 A CB -0.960 18.073 19.000 0.055 0.000 0.986 61 A HN 1.530 nan 8.150 nan 0.000 0.505 62 G N 0.636 109.510 108.800 0.122 0.000 2.258 62 G HA2 -0.261 3.699 3.960 0.001 0.000 0.233 62 G HA3 -0.261 3.699 3.960 0.001 0.000 0.233 62 G C 0.725 175.764 174.900 0.232 0.000 1.006 62 G CA 0.692 45.878 45.100 0.143 0.000 0.620 62 G HN 0.772 nan 8.290 nan 0.000 0.511 63 Q N -0.040 119.899 119.800 0.231 0.000 2.282 63 Q HA 0.231 4.572 4.340 0.001 0.000 0.206 63 Q C 1.753 177.966 176.000 0.354 0.000 0.878 63 Q CA 0.454 56.452 55.803 0.324 0.000 0.944 63 Q CB 0.262 29.111 28.738 0.185 0.000 1.100 63 Q HN 0.618 nan 8.270 nan 0.000 0.509 64 E N 1.010 121.404 120.200 0.322 0.000 2.273 64 E HA -0.175 4.176 4.350 0.001 0.000 0.198 64 E C 0.304 176.995 176.600 0.151 0.000 1.002 64 E CA 1.068 57.672 56.400 0.340 0.000 0.828 64 E CB 0.090 30.002 29.700 0.353 0.000 0.747 64 E HN 0.245 nan 8.360 nan 0.000 0.491 65 D N -0.867 119.548 120.400 0.025 0.000 2.559 65 D HA 0.055 4.695 4.640 0.001 0.000 0.234 65 D C -0.699 175.294 176.300 -0.513 0.000 1.226 65 D CA -0.042 53.817 54.000 -0.235 0.000 0.830 65 D CB 0.209 40.813 40.800 -0.327 0.000 1.028 65 D HN 0.219 nan 8.370 nan 0.000 0.492 66 Y N 1.037 121.376 120.300 0.064 0.000 2.748 66 Y HA 0.166 4.717 4.550 0.001 0.000 0.359 66 Y C 0.987 176.913 175.900 0.044 0.000 1.030 66 Y CA -0.898 57.229 58.100 0.046 0.000 1.169 66 Y CB 0.887 39.370 38.460 0.039 0.000 1.127 66 Y HN -0.274 nan 8.280 nan 0.000 0.644 67 D N 0.375 120.840 120.400 0.108 0.000 2.133 67 D HA -0.178 4.462 4.640 0.001 0.000 0.195 67 D C 1.839 178.199 176.300 0.101 0.000 0.997 67 D CA 1.458 55.517 54.000 0.099 0.000 0.840 67 D CB 0.179 41.015 40.800 0.061 0.000 0.947 67 D HN 0.476 nan 8.370 nan 0.000 0.452 68 R N -0.207 120.359 120.500 0.109 0.000 2.189 68 R HA 0.036 4.376 4.340 0.001 0.000 0.223 68 R C 2.217 178.542 176.300 0.043 0.000 1.092 68 R CA 0.508 56.655 56.100 0.079 0.000 0.989 68 R CB 0.016 30.367 30.300 0.085 0.000 0.876 68 R HN 0.271 nan 8.270 nan 0.000 0.457 69 L N -0.790 120.473 121.223 0.068 0.000 2.253 69 L HA 0.061 4.401 4.340 0.001 0.000 0.205 69 L C 2.260 179.092 176.870 -0.063 0.000 1.078 69 L CA 0.448 55.293 54.840 0.008 0.000 0.805 69 L CB -0.364 41.700 42.059 0.008 0.000 0.963 69 L HN 0.035 nan 8.230 nan 0.000 0.459 70 R N 0.628 121.103 120.500 -0.041 0.000 2.103 70 R HA -0.178 4.163 4.340 0.001 0.000 0.242 70 R C -0.361 175.626 176.300 -0.521 0.000 1.142 70 R CA 1.560 57.549 56.100 -0.186 0.000 0.960 70 R CB -1.714 28.594 30.300 0.013 0.000 0.858 70 R HN 0.302 nan 8.270 nan 0.000 0.439 71 P HA -0.158 nan 4.420 nan 0.000 0.218 71 P C 1.007 178.066 177.300 -0.402 0.000 1.146 71 P CA 1.301 64.000 63.100 -0.669 0.000 0.813 71 P CB -0.042 31.238 31.700 -0.701 0.000 0.778 72 L N -1.868 119.198 121.223 -0.262 0.000 2.478 72 L HA -0.028 4.313 4.340 0.001 0.000 0.223 72 L C 1.975 178.781 176.870 -0.108 0.000 1.140 72 L CA 0.963 55.726 54.840 -0.128 0.000 0.842 72 L CB -0.546 41.477 42.059 -0.060 0.000 0.953 72 L HN -0.068 nan 8.230 nan 0.000 0.452 73 S N -1.628 113.928 115.700 -0.241 0.000 2.501 73 S HA -0.000 4.470 4.470 0.001 0.000 0.220 73 S C 1.516 175.997 174.600 -0.199 0.000 0.997 73 S CA 0.221 58.331 58.200 -0.151 0.000 0.919 73 S CB -0.043 63.052 63.200 -0.174 0.000 0.778 73 S HN 0.343 nan 8.310 nan 0.000 0.523 74 Y N 1.354 121.610 120.300 -0.072 0.000 2.365 74 Y HA 0.198 4.748 4.550 0.001 0.000 0.293 74 Y C -1.808 174.031 175.900 -0.101 0.000 1.119 74 Y CA -1.364 56.696 58.100 -0.067 0.000 1.203 74 Y CB -1.947 36.521 38.460 0.014 0.000 1.026 74 Y HN 0.120 nan 8.280 nan 0.000 0.549 75 P HA -0.035 nan 4.420 nan 0.000 0.262 75 P C -0.127 177.116 177.300 -0.096 0.000 1.182 75 P CA 1.155 64.251 63.100 -0.006 0.000 0.761 75 P CB 0.217 31.911 31.700 -0.010 0.000 0.795 76 D N -0.375 119.984 120.400 -0.069 0.000 2.907 76 D HA -0.118 4.522 4.640 0.001 0.000 0.226 76 D C -0.452 175.760 176.300 -0.147 0.000 1.141 76 D CA 1.047 54.989 54.000 -0.095 0.000 0.779 76 D CB -1.819 38.925 40.800 -0.093 0.000 1.095 76 D HN 0.323 nan 8.370 nan 0.000 0.430 77 T N 0.453 114.930 114.554 -0.129 0.000 2.897 77 T HA 0.160 4.511 4.350 0.001 0.000 0.294 77 T C 1.202 175.845 174.700 -0.095 0.000 1.004 77 T CA -0.229 61.787 62.100 -0.141 0.000 1.106 77 T CB 1.400 70.219 68.868 -0.081 0.000 0.949 77 T HN -0.039 nan 8.240 nan 0.000 0.520 78 D N 0.775 121.118 120.400 -0.095 0.000 2.422 78 D HA 0.195 4.835 4.640 0.001 0.000 0.218 78 D C 0.253 176.498 176.300 -0.092 0.000 1.047 78 D CA 0.431 54.384 54.000 -0.079 0.000 0.885 78 D CB 0.875 41.636 40.800 -0.064 0.000 1.035 78 D HN 0.278 nan 8.370 nan 0.000 0.502 79 V N 1.134 120.994 119.914 -0.090 0.000 3.048 79 V HA 0.327 4.448 4.120 0.001 0.000 0.303 79 V C -1.906 174.140 176.094 -0.080 0.000 1.214 79 V CA -0.783 61.451 62.300 -0.110 0.000 0.984 79 V CB 2.793 34.523 31.823 -0.154 0.000 1.054 79 V HN -0.165 nan 8.190 nan 0.000 0.430 80 I N 6.225 126.749 120.570 -0.076 0.000 2.404 80 I HA 0.442 4.613 4.170 0.001 0.000 0.293 80 I C -0.482 175.585 176.117 -0.084 0.000 0.992 80 I CA -0.520 60.752 61.300 -0.048 0.000 1.149 80 I CB 1.802 39.791 38.000 -0.019 0.000 1.315 80 I HN 0.492 nan 8.210 nan 0.000 0.446 81 L N 6.671 127.832 121.223 -0.104 0.000 2.262 81 L HA 0.461 4.801 4.340 0.001 0.000 0.288 81 L C -0.035 176.762 176.870 -0.122 0.000 1.035 81 L CA -0.181 54.566 54.840 -0.156 0.000 0.820 81 L CB 1.266 43.175 42.059 -0.251 0.000 1.204 81 L HN 0.508 nan 8.230 nan 0.000 0.424 82 M N 3.862 123.414 119.600 -0.079 0.000 2.088 82 M HA 0.381 4.861 4.480 0.001 0.000 0.346 82 M C -1.102 175.172 176.300 -0.042 0.000 1.111 82 M CA -0.159 55.104 55.300 -0.062 0.000 1.017 82 M CB 0.858 33.481 32.600 0.039 0.000 1.568 82 M HN 0.626 nan 8.290 nan 0.000 0.445 83 C N 5.350 124.578 119.300 -0.121 0.000 2.454 83 C HA 0.837 5.297 4.460 0.001 0.000 0.336 83 C C -0.499 174.514 174.990 0.038 0.000 1.189 83 C CA -0.624 58.323 59.018 -0.118 0.000 1.877 83 C CB 0.962 28.591 27.740 -0.185 0.000 2.348 83 C HN 0.886 nan 8.230 nan 0.000 0.508 84 F N -0.239 119.702 119.950 -0.015 0.000 2.664 84 F HA 0.761 5.288 4.527 0.000 0.000 0.317 84 F C -0.375 175.441 175.800 0.027 0.000 1.108 84 F CA -0.806 57.212 58.000 0.029 0.000 0.957 84 F CB 1.054 40.100 39.000 0.076 0.000 1.365 84 F HN 0.406 nan 8.300 nan 0.000 0.475 85 S N 1.207 117.019 115.700 0.187 0.000 2.462 85 S HA 0.455 4.926 4.470 0.001 0.000 0.294 85 S C 0.927 175.680 174.600 0.255 0.000 1.144 85 S CA -0.707 57.535 58.200 0.069 0.000 1.088 85 S CB 0.538 63.789 63.200 0.086 0.000 1.009 85 S HN 0.734 nan 8.310 nan 0.000 0.484 86 I N 2.782 123.423 120.570 0.118 0.000 2.264 86 I HA -0.173 3.997 4.170 0.001 0.000 0.248 86 I C 1.932 178.152 176.117 0.171 0.000 1.111 86 I CA 1.437 62.872 61.300 0.225 0.000 1.382 86 I CB -0.189 37.882 38.000 0.119 0.000 1.060 86 I HN 0.746 nan 8.210 nan 0.000 0.418 87 D N -0.435 120.034 120.400 0.114 0.000 2.338 87 D HA -0.072 4.568 4.640 0.001 0.000 0.239 87 D C 0.593 176.953 176.300 0.100 0.000 1.095 87 D CA 0.331 54.386 54.000 0.092 0.000 0.888 87 D CB 0.107 40.950 40.800 0.072 0.000 0.899 87 D HN 0.097 nan 8.370 nan 0.000 0.525 88 S N 0.274 116.057 115.700 0.138 0.000 2.383 88 S HA 0.369 4.839 4.470 0.001 0.000 0.196 88 S C -2.246 172.436 174.600 0.136 0.000 1.364 88 S CA -1.119 57.158 58.200 0.129 0.000 1.212 88 S CB 1.425 64.706 63.200 0.135 0.000 1.171 88 S HN -0.232 nan 8.310 nan 0.000 0.456 89 P HA -0.075 nan 4.420 nan 0.000 0.218 89 P C 0.745 178.064 177.300 0.032 0.000 1.148 89 P CA 1.086 64.209 63.100 0.038 0.000 0.822 89 P CB 0.147 31.859 31.700 0.020 0.000 0.784 90 D N -0.606 119.827 120.400 0.055 0.000 2.117 90 D HA -0.142 4.499 4.640 0.001 0.000 0.197 90 D C 2.143 178.499 176.300 0.093 0.000 0.987 90 D CA 1.890 55.925 54.000 0.058 0.000 0.829 90 D CB -0.915 39.921 40.800 0.060 0.000 0.961 90 D HN 0.242 nan 8.370 nan 0.000 0.460 91 S N 0.525 116.309 115.700 0.140 0.000 2.368 91 S HA -0.162 4.308 4.470 0.001 0.000 0.225 91 S C 2.033 176.756 174.600 0.204 0.000 1.030 91 S CA 0.668 58.996 58.200 0.213 0.000 0.999 91 S CB -0.651 62.697 63.200 0.248 0.000 0.844 91 S HN 0.188 nan 8.310 nan 0.000 0.459 92 L N 1.981 123.248 121.223 0.072 0.000 2.012 92 L HA -0.033 4.307 4.340 0.001 0.000 0.210 92 L C 2.483 179.305 176.870 -0.080 0.000 1.073 92 L CA 2.044 56.762 54.840 -0.203 0.000 0.748 92 L CB -0.990 40.770 42.059 -0.499 0.000 0.891 92 L HN 0.359 nan 8.230 nan 0.000 0.431 93 E N -0.599 119.585 120.200 -0.027 0.000 2.160 93 E HA -0.255 4.096 4.350 0.001 0.000 0.195 93 E C 1.747 178.363 176.600 0.026 0.000 0.991 93 E CA 1.476 57.868 56.400 -0.013 0.000 0.810 93 E CB -0.201 29.496 29.700 -0.006 0.000 0.742 93 E HN 0.644 nan 8.360 nan 0.000 0.466 94 N N -0.104 118.652 118.700 0.094 0.000 2.494 94 N HA -0.071 4.669 4.740 0.001 0.000 0.182 94 N C 1.359 177.005 175.510 0.228 0.000 1.076 94 N CA 0.063 53.187 53.050 0.123 0.000 0.908 94 N CB 0.233 38.842 38.487 0.202 0.000 0.967 94 N HN 0.077 nan 8.380 nan 0.000 0.449 95 I N 1.571 122.287 120.570 0.242 0.000 2.113 95 I HA -0.148 4.022 4.170 0.001 0.000 0.238 95 I C -0.714 175.494 176.117 0.151 0.000 1.070 95 I CA 1.577 63.031 61.300 0.257 0.000 1.332 95 I CB -2.227 35.863 38.000 0.151 0.000 1.044 95 I HN 0.091 nan 8.210 nan 0.000 0.402 96 P HA -0.108 nan 4.420 nan 0.000 0.222 96 P C 1.443 178.747 177.300 0.008 0.000 1.153 96 P CA 1.318 64.436 63.100 0.029 0.000 0.798 96 P CB 0.153 31.851 31.700 -0.003 0.000 0.796 97 E N 0.467 120.660 120.200 -0.011 0.000 2.122 97 E HA -0.091 4.259 4.350 0.001 0.000 0.190 97 E C 2.073 178.609 176.600 -0.107 0.000 0.977 97 E CA 1.168 57.536 56.400 -0.052 0.000 0.820 97 E CB -0.144 29.524 29.700 -0.053 0.000 0.770 97 E HN 0.100 nan 8.360 nan 0.000 0.462 98 K N -1.730 118.563 120.400 -0.178 0.000 2.362 98 K HA 0.066 4.386 4.320 0.001 0.000 0.203 98 K C 1.689 178.117 176.600 -0.287 0.000 1.198 98 K CA 0.179 56.248 56.287 -0.363 0.000 0.908 98 K CB -0.390 31.687 32.500 -0.705 0.000 1.236 98 K HN 0.115 nan 8.250 nan 0.000 0.487 99 W N 1.378 122.720 121.300 0.069 0.000 2.494 99 W HA 0.035 4.695 4.660 0.001 0.000 0.286 99 W C 2.066 178.619 176.519 0.057 0.000 1.218 99 W CA 0.799 58.196 57.345 0.087 0.000 1.313 99 W CB -0.053 29.466 29.460 0.099 0.000 1.105 99 W HN 0.061 nan 8.180 nan 0.000 0.561 100 T N 0.718 115.418 114.554 0.243 0.000 2.701 100 T HA -0.118 4.232 4.350 0.001 0.000 0.263 100 T C -0.708 174.039 174.700 0.079 0.000 1.040 100 T CA 1.578 63.762 62.100 0.140 0.000 1.147 100 T CB -1.571 67.355 68.868 0.097 0.000 0.865 100 T HN -0.083 nan 8.240 nan 0.000 0.426 101 P HA -0.074 nan 4.420 nan 0.000 0.215 101 P C 1.427 178.733 177.300 0.010 0.000 1.157 101 P CA 1.148 64.251 63.100 0.004 0.000 0.868 101 P CB -0.025 31.659 31.700 -0.026 0.000 0.788 102 E N -0.310 119.928 120.200 0.063 0.000 2.049 102 E HA -0.188 4.163 4.350 0.001 0.000 0.198 102 E C 1.844 178.492 176.600 0.079 0.000 1.007 102 E CA 1.551 58.048 56.400 0.161 0.000 0.809 102 E CB -0.588 29.295 29.700 0.306 0.000 0.749 102 E HN -0.091 nan 8.360 nan 0.000 0.450 103 V N 0.945 120.877 119.914 0.031 0.000 2.358 103 V HA -0.213 3.907 4.120 0.001 0.000 0.246 103 V C 2.269 178.294 176.094 -0.116 0.000 1.047 103 V CA 1.985 64.202 62.300 -0.138 0.000 1.035 103 V CB -0.371 31.438 31.823 -0.023 0.000 0.658 103 V HN 0.254 nan 8.190 nan 0.000 0.452 104 K N -1.069 119.303 120.400 -0.047 0.000 2.211 104 K HA -0.177 4.144 4.320 0.001 0.000 0.203 104 K C 2.155 178.703 176.600 -0.087 0.000 1.050 104 K CA 1.210 57.466 56.287 -0.052 0.000 0.945 104 K CB -0.285 32.204 32.500 -0.018 0.000 0.732 104 K HN 0.616 nan 8.250 nan 0.000 0.451 105 H N -0.149 118.781 119.070 -0.234 0.000 2.284 105 H HA -0.087 4.470 4.556 0.001 0.000 0.304 105 H C 1.656 176.740 175.328 -0.406 0.000 1.069 105 H CA 1.665 57.484 56.048 -0.383 0.000 1.327 105 H CB 0.107 29.508 29.762 -0.600 0.000 1.387 105 H HN 0.076 nan 8.280 nan 0.000 0.498 106 F N 0.348 120.157 119.950 -0.234 0.000 2.367 106 F HA 0.032 4.559 4.527 0.001 0.000 0.298 106 F C 1.702 177.373 175.800 -0.215 0.000 1.094 106 F CA 0.310 58.165 58.000 -0.242 0.000 1.409 106 F CB 0.016 38.965 39.000 -0.085 0.000 1.064 106 F HN 0.103 nan 8.300 nan 0.000 0.528 107 C N 2.334 121.568 119.300 -0.109 0.000 2.842 107 C HA 0.387 4.848 4.460 0.001 0.000 0.311 107 C C -2.214 172.727 174.990 -0.081 0.000 1.312 107 C CA -1.864 57.104 59.018 -0.082 0.000 1.651 107 C CB -1.208 26.470 27.740 -0.103 0.000 1.826 107 C HN -0.037 nan 8.230 nan 0.000 0.491 108 P HA 0.161 nan 4.420 nan 0.000 0.268 108 P C 0.497 177.771 177.300 -0.044 0.000 1.205 108 P CA 0.900 63.960 63.100 -0.068 0.000 0.771 108 P CB 0.414 32.069 31.700 -0.074 0.000 0.858 109 N N 0.106 118.789 118.700 -0.029 0.000 2.863 109 N HA -0.145 4.595 4.740 0.001 0.000 0.245 109 N C -0.957 174.540 175.510 -0.022 0.000 1.001 109 N CA 0.786 53.826 53.050 -0.018 0.000 0.901 109 N CB -1.436 37.041 38.487 -0.016 0.000 1.124 109 N HN 0.148 nan 8.380 nan 0.000 0.582 110 V N 2.189 122.084 119.914 -0.032 0.000 2.406 110 V HA 0.344 4.465 4.120 0.001 0.000 0.272 110 V C -1.612 174.460 176.094 -0.036 0.000 1.043 110 V CA -1.127 61.148 62.300 -0.043 0.000 0.915 110 V CB 1.125 32.918 31.823 -0.051 0.000 0.988 110 V HN 0.109 nan 8.190 nan 0.000 0.466 111 P HA 0.159 nan 4.420 nan 0.000 0.266 111 P C -0.668 176.607 177.300 -0.042 0.000 1.195 111 P CA 0.252 63.325 63.100 -0.044 0.000 0.768 111 P CB 0.902 32.487 31.700 -0.191 0.000 0.838 112 I N 3.603 124.191 120.570 0.031 0.000 2.406 112 I HA 0.292 4.462 4.170 0.001 0.000 0.290 112 I C 0.149 176.309 176.117 0.073 0.000 0.999 112 I CA -1.024 60.296 61.300 0.033 0.000 1.124 112 I CB 1.579 39.612 38.000 0.056 0.000 1.289 112 I HN 0.084 nan 8.210 nan 0.000 0.441 113 I N 6.931 127.510 120.570 0.015 0.000 2.312 113 I HA 0.232 4.402 4.170 0.001 0.000 0.290 113 I C -0.167 175.965 176.117 0.026 0.000 1.008 113 I CA -0.784 60.533 61.300 0.029 0.000 1.226 113 I CB 1.145 39.100 38.000 -0.075 0.000 1.371 113 I HN 0.366 nan 8.210 nan 0.000 0.468 114 L N 8.682 129.979 121.223 0.124 0.000 2.313 114 L HA 0.323 4.664 4.340 0.001 0.000 0.282 114 L C -0.295 176.640 176.870 0.108 0.000 1.092 114 L CA 0.229 55.196 54.840 0.212 0.000 0.831 114 L CB 0.833 43.127 42.059 0.392 0.000 1.159 114 L HN 0.310 nan 8.230 nan 0.000 0.442 115 V N 4.794 124.691 119.914 -0.030 0.000 2.417 115 V HA 0.552 4.673 4.120 0.001 0.000 0.291 115 V C 0.679 176.420 176.094 -0.588 0.000 1.024 115 V CA -0.539 61.587 62.300 -0.290 0.000 0.861 115 V CB 1.341 32.984 31.823 -0.299 0.000 0.985 115 V HN 0.878 nan 8.190 nan 0.000 0.436 116 G N 3.802 112.164 108.800 -0.730 0.000 2.457 116 G HA2 0.322 4.282 3.960 0.001 0.000 0.316 116 G HA3 0.322 4.282 3.960 0.001 0.000 0.316 116 G C -0.152 174.411 174.900 -0.562 0.000 1.030 116 G CA -0.395 44.123 45.100 -0.971 0.000 1.073 116 G HN 0.580 nan 8.290 nan 0.000 0.430 117 N N 1.258 119.649 118.700 -0.514 0.000 2.463 117 N HA 0.246 4.986 4.740 0.001 0.000 0.270 117 N C 0.438 175.847 175.510 -0.169 0.000 1.205 117 N CA -0.318 52.572 53.050 -0.266 0.000 0.974 117 N CB 0.864 39.233 38.487 -0.196 0.000 1.197 117 N HN 0.566 nan 8.380 nan 0.000 0.504 118 K N -0.533 119.803 120.400 -0.108 0.000 3.150 118 K HA -0.243 4.078 4.320 0.001 0.000 0.267 118 K C 0.702 177.267 176.600 -0.059 0.000 1.028 118 K CA 0.644 56.888 56.287 -0.070 0.000 0.753 118 K CB -1.199 31.284 32.500 -0.028 0.000 1.288 118 K HN 0.688 nan 8.250 nan 0.000 0.473 119 K N 0.787 121.141 120.400 -0.077 0.000 2.362 119 K HA -0.168 4.152 4.320 0.001 0.000 0.200 119 K C 1.243 177.821 176.600 -0.036 0.000 1.046 119 K CA 1.836 58.095 56.287 -0.047 0.000 0.952 119 K CB 0.028 32.492 32.500 -0.060 0.000 0.753 119 K HN 0.456 nan 8.250 nan 0.000 0.466 120 D N 1.398 121.763 120.400 -0.058 0.000 2.350 120 D HA -0.172 4.469 4.640 0.001 0.000 0.216 120 D C 1.629 177.911 176.300 -0.029 0.000 0.968 120 D CA 0.697 54.664 54.000 -0.055 0.000 0.894 120 D CB -0.069 40.673 40.800 -0.095 0.000 0.909 120 D HN 0.381 nan 8.370 nan 0.000 0.520 121 L N -0.102 121.113 121.223 -0.014 0.000 2.585 121 L HA 0.191 4.532 4.340 0.001 0.000 0.226 121 L C 2.673 179.558 176.870 0.025 0.000 1.113 121 L CA -0.267 54.580 54.840 0.012 0.000 0.876 121 L CB -0.178 41.897 42.059 0.025 0.000 1.072 121 L HN -0.097 nan 8.230 nan 0.000 0.468 122 R N 1.012 121.526 120.500 0.023 0.000 2.091 122 R HA -0.155 4.186 4.340 0.001 0.000 0.238 122 R C 1.343 177.660 176.300 0.029 0.000 1.136 122 R CA 1.780 57.900 56.100 0.034 0.000 0.959 122 R CB 0.022 30.345 30.300 0.038 0.000 0.856 122 R HN 0.382 nan 8.270 nan 0.000 0.437 123 N N 0.558 119.271 118.700 0.020 0.000 2.236 123 N HA -0.047 4.694 4.740 0.001 0.000 0.196 123 N C -0.784 174.738 175.510 0.021 0.000 1.114 123 N CA 0.140 53.201 53.050 0.018 0.000 0.859 123 N CB 0.286 38.781 38.487 0.013 0.000 0.982 123 N HN 0.304 nan 8.380 nan 0.000 0.493 124 D N 1.484 121.900 120.400 0.026 0.000 2.343 124 D HA -0.014 4.626 4.640 0.001 0.000 0.255 124 D C 1.342 177.672 176.300 0.051 0.000 1.187 124 D CA -0.152 53.870 54.000 0.037 0.000 0.875 124 D CB 1.152 41.978 40.800 0.044 0.000 1.136 124 D HN 0.009 nan 8.370 nan 0.000 0.469 125 E N 3.576 123.807 120.200 0.052 0.000 2.048 125 E HA -0.375 3.975 4.350 0.001 0.000 0.202 125 E C 1.384 178.024 176.600 0.067 0.000 1.021 125 E CA 1.334 57.766 56.400 0.053 0.000 0.825 125 E CB -0.184 29.548 29.700 0.054 0.000 0.756 125 E HN 0.768 nan 8.360 nan 0.000 0.454 126 H N -0.260 118.817 119.070 0.011 0.000 2.352 126 H HA -0.096 4.460 4.556 0.000 0.000 0.299 126 H C 1.963 177.301 175.328 0.017 0.000 1.097 126 H CA 2.071 58.127 56.048 0.014 0.000 1.311 126 H CB 0.001 29.772 29.762 0.015 0.000 1.377 126 H HN 0.199 nan 8.280 nan 0.000 0.504 127 T N 1.713 116.314 114.554 0.079 0.000 2.684 127 T HA -0.164 4.186 4.350 0.001 0.000 0.267 127 T C 2.205 176.894 174.700 -0.019 0.000 1.036 127 T CA 1.243 63.360 62.100 0.030 0.000 1.148 127 T CB -0.196 68.711 68.868 0.065 0.000 0.863 127 T HN 0.290 nan 8.240 nan 0.000 0.436 128 R N 1.460 121.957 120.500 -0.004 0.000 2.115 128 R HA -0.158 4.182 4.340 0.001 0.000 0.239 128 R C 2.411 178.688 176.300 -0.038 0.000 1.133 128 R CA 2.132 58.226 56.100 -0.010 0.000 0.935 128 R CB -0.618 29.683 30.300 0.001 0.000 0.853 128 R HN 0.219 nan 8.270 nan 0.000 0.433 129 R N 0.558 121.017 120.500 -0.068 0.000 2.120 129 R HA -0.085 4.255 4.340 0.001 0.000 0.234 129 R C 2.211 178.443 176.300 -0.113 0.000 1.123 129 R CA 1.732 57.779 56.100 -0.088 0.000 0.975 129 R CB -0.111 30.126 30.300 -0.106 0.000 0.866 129 R HN 0.331 nan 8.270 nan 0.000 0.446 130 E N -0.065 120.035 120.200 -0.166 0.000 2.033 130 E HA -0.107 4.244 4.350 0.001 0.000 0.189 130 E C 1.916 178.477 176.600 -0.064 0.000 0.979 130 E CA 0.749 57.062 56.400 -0.145 0.000 0.802 130 E CB -0.402 29.175 29.700 -0.205 0.000 0.763 130 E HN 0.175 nan 8.360 nan 0.000 0.449 131 L N 1.344 122.543 121.223 -0.040 0.000 2.089 131 L HA -0.201 4.140 4.340 0.001 0.000 0.213 131 L C 2.332 179.194 176.870 -0.013 0.000 1.079 131 L CA 1.888 56.720 54.840 -0.013 0.000 0.758 131 L CB -1.183 40.877 42.059 0.002 0.000 0.891 131 L HN 0.079 nan 8.230 nan 0.000 0.433 132 A N -1.363 121.444 122.820 -0.022 0.000 2.019 132 A HA -0.209 4.111 4.320 0.001 0.000 0.219 132 A C 2.320 179.894 177.584 -0.016 0.000 1.164 132 A CA 1.518 53.545 52.037 -0.016 0.000 0.644 132 A CB -0.393 18.595 19.000 -0.019 0.000 0.805 132 A HN 0.435 nan 8.150 nan 0.000 0.449 133 K N -1.071 119.315 120.400 -0.022 0.000 2.228 133 K HA 0.101 4.421 4.320 0.001 0.000 0.202 133 K C 1.307 177.901 176.600 -0.009 0.000 1.051 133 K CA 1.156 57.433 56.287 -0.017 0.000 0.960 133 K CB -0.117 32.370 32.500 -0.023 0.000 0.743 133 K HN 0.477 nan 8.250 nan 0.000 0.458 134 M N 0.592 120.188 119.600 -0.007 0.000 2.568 134 M HA 0.055 4.535 4.480 0.001 0.000 0.226 134 M C -0.385 175.915 176.300 -0.000 0.000 1.148 134 M CA 0.285 55.585 55.300 -0.001 0.000 1.007 134 M CB 0.141 32.743 32.600 0.004 0.000 1.651 134 M HN -0.136 nan 8.290 nan 0.000 0.488 135 K N 1.639 122.038 120.400 -0.003 0.000 3.278 135 K HA -0.204 4.116 4.320 0.001 0.000 0.270 135 K C -0.581 176.019 176.600 -0.001 0.000 0.955 135 K CA 0.715 57.000 56.287 -0.003 0.000 0.723 135 K CB -1.038 31.460 32.500 -0.003 0.000 1.382 135 K HN 0.512 nan 8.250 nan 0.000 0.461 136 Q N -0.511 119.290 119.800 0.001 0.000 2.552 136 Q HA 0.568 4.908 4.340 0.001 0.000 0.289 136 Q C -0.779 175.225 176.000 0.006 0.000 1.097 136 Q CA -1.085 54.721 55.803 0.005 0.000 0.812 136 Q CB 2.205 30.949 28.738 0.010 0.000 1.460 136 Q HN 0.237 nan 8.270 nan 0.000 0.452 137 E N 0.090 120.297 120.200 0.012 0.000 2.433 137 E HA 0.403 4.754 4.350 0.001 0.000 0.278 137 E C -2.654 173.965 176.600 0.031 0.000 0.976 137 E CA -2.044 54.366 56.400 0.017 0.000 0.793 137 E CB 2.134 31.842 29.700 0.013 0.000 1.311 137 E HN 0.291 nan 8.360 nan 0.000 0.460 138 P HA 0.008 nan 4.420 nan 0.000 0.269 138 P C -0.698 176.646 177.300 0.073 0.000 1.215 138 P CA -0.290 62.848 63.100 0.063 0.000 0.780 138 P CB 0.388 32.124 31.700 0.060 0.000 0.898 139 V N 2.610 122.594 119.914 0.116 0.000 2.599 139 V HA -0.008 4.112 4.120 0.001 0.000 0.300 139 V C 0.897 177.063 176.094 0.120 0.000 1.034 139 V CA 0.377 62.750 62.300 0.121 0.000 1.115 139 V CB -0.415 31.544 31.823 0.226 0.000 0.934 139 V HN 0.450 nan 8.190 nan 0.000 0.485 140 K N 7.601 128.045 120.400 0.072 0.000 2.185 140 K HA 0.289 4.610 4.320 0.001 0.000 0.271 140 K C -1.382 175.273 176.600 0.091 0.000 1.013 140 K CA -1.569 54.758 56.287 0.065 0.000 0.943 140 K CB 0.827 33.343 32.500 0.027 0.000 0.998 140 K HN 0.344 nan 8.250 nan 0.000 0.468 141 P HA -0.175 nan 4.420 nan 0.000 0.216 141 P C -0.039 177.282 177.300 0.035 0.000 1.150 141 P CA 1.417 64.618 63.100 0.168 0.000 0.837 141 P CB 0.274 32.075 31.700 0.169 0.000 0.786 142 E N 0.200 120.400 120.200 -0.002 0.000 2.204 142 E HA -0.160 4.190 4.350 0.001 0.000 0.194 142 E C 2.091 178.623 176.600 -0.113 0.000 0.989 142 E CA 0.823 57.189 56.400 -0.056 0.000 0.824 142 E CB -0.740 28.942 29.700 -0.031 0.000 0.756 142 E HN 0.417 nan 8.360 nan 0.000 0.477 143 E N 0.352 120.495 120.200 -0.094 0.000 2.072 143 E HA -0.113 4.237 4.350 0.001 0.000 0.191 143 E C 2.137 178.600 176.600 -0.228 0.000 0.985 143 E CA 1.041 57.364 56.400 -0.128 0.000 0.801 143 E CB -0.223 29.424 29.700 -0.089 0.000 0.750 143 E HN 0.352 nan 8.360 nan 0.000 0.452 144 G N 0.724 109.365 108.800 -0.264 0.000 2.453 144 G HA2 -0.282 3.678 3.960 0.001 0.000 0.215 144 G HA3 -0.282 3.678 3.960 0.001 0.000 0.215 144 G C 1.556 175.829 174.900 -1.045 0.000 1.201 144 G CA 0.685 45.462 45.100 -0.538 0.000 0.784 144 G HN 0.142 nan 8.290 nan 0.000 0.545 145 R N 0.008 119.870 120.500 -1.063 0.000 2.119 145 R HA -0.147 4.193 4.340 0.001 0.000 0.246 145 R C 2.300 178.413 176.300 -0.312 0.000 1.146 145 R CA 1.720 57.466 56.100 -0.589 0.000 0.962 145 R CB -0.381 29.763 30.300 -0.259 0.000 0.863 145 R HN 0.396 nan 8.270 nan 0.000 0.442 146 D N -0.136 120.115 120.400 -0.249 0.000 2.117 146 D HA -0.179 4.462 4.640 0.001 0.000 0.197 146 D C 1.776 177.991 176.300 -0.142 0.000 0.987 146 D CA 1.101 55.006 54.000 -0.157 0.000 0.829 146 D CB 0.060 40.785 40.800 -0.125 0.000 0.961 146 D HN -0.010 nan 8.370 nan 0.000 0.460 147 M N 0.319 119.812 119.600 -0.179 0.000 2.132 147 M HA 0.047 4.527 4.480 0.001 0.000 0.263 147 M C 1.952 178.207 176.300 -0.074 0.000 1.065 147 M CA 1.571 56.794 55.300 -0.128 0.000 1.122 147 M CB -0.672 31.826 32.600 -0.170 0.000 1.365 147 M HN 0.063 nan 8.290 nan 0.000 0.411 148 A N -0.002 122.757 122.820 -0.102 0.000 1.892 148 A HA -0.268 4.052 4.320 0.001 0.000 0.218 148 A C 2.087 179.668 177.584 -0.006 0.000 1.188 148 A CA 2.427 54.461 52.037 -0.004 0.000 0.631 148 A CB -1.309 17.691 19.000 0.001 0.000 0.822 148 A HN 0.674 nan 8.150 nan 0.000 0.447 149 N N -0.664 118.009 118.700 -0.044 0.000 2.171 149 N HA -0.139 4.601 4.740 0.001 0.000 0.184 149 N C 1.863 177.357 175.510 -0.026 0.000 1.021 149 N CA 1.527 54.556 53.050 -0.034 0.000 0.854 149 N CB -0.358 38.100 38.487 -0.048 0.000 0.994 149 N HN 0.495 nan 8.380 nan 0.000 0.426 150 R N 0.499 120.977 120.500 -0.035 0.000 2.117 150 R HA -0.094 4.247 4.340 0.001 0.000 0.243 150 R C 1.762 178.056 176.300 -0.010 0.000 1.143 150 R CA 1.768 57.852 56.100 -0.028 0.000 0.968 150 R CB -0.409 29.867 30.300 -0.039 0.000 0.863 150 R HN 0.580 nan 8.270 nan 0.000 0.444 151 I N -3.411 117.161 120.570 0.003 0.000 3.883 151 I HA 0.373 4.543 4.170 0.001 0.000 0.326 151 I C 0.716 176.850 176.117 0.028 0.000 1.283 151 I CA 0.466 61.779 61.300 0.022 0.000 1.161 151 I CB 0.480 38.506 38.000 0.044 0.000 1.012 151 I HN 0.252 nan 8.210 nan 0.000 0.421 152 G N 1.902 110.715 108.800 0.021 0.000 2.176 152 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 152 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 152 G C 0.437 175.370 174.900 0.055 0.000 1.024 152 G CA 0.124 45.241 45.100 0.028 0.000 0.755 152 G HN 0.960 nan 8.290 nan 0.000 0.507 153 A N -0.791 122.070 122.820 0.067 0.000 2.466 153 A HA 0.592 4.913 4.320 0.001 0.000 0.238 153 A C 1.018 178.682 177.584 0.134 0.000 1.074 153 A CA 0.798 52.903 52.037 0.113 0.000 0.774 153 A CB 0.252 19.330 19.000 0.130 0.000 1.015 153 A HN 1.245 nan 8.150 nan 0.000 0.498 154 F N 1.061 121.020 119.950 0.015 0.000 2.293 154 F HA 0.321 4.848 4.527 0.001 0.000 0.300 154 F C 1.086 176.897 175.800 0.018 0.000 1.086 154 F CA 1.573 59.578 58.000 0.008 0.000 1.375 154 F CB 0.037 39.034 39.000 -0.006 0.000 1.045 154 F HN 0.835 nan 8.300 nan 0.000 0.516 155 G N -1.669 107.223 108.800 0.153 0.000 2.349 155 G HA2 0.302 4.262 3.960 0.001 0.000 0.294 155 G HA3 0.302 4.262 3.960 0.001 0.000 0.294 155 G C -2.507 172.514 174.900 0.200 0.000 1.380 155 G CA -0.601 44.554 45.100 0.091 0.000 0.811 155 G HN 0.045 nan 8.290 nan 0.000 0.519 156 Y N 0.456 120.770 120.300 0.024 0.000 2.462 156 Y HA 0.859 5.409 4.550 0.000 0.000 0.346 156 Y C -0.746 175.159 175.900 0.009 0.000 0.976 156 Y CA -1.399 56.720 58.100 0.032 0.000 1.044 156 Y CB 2.017 40.502 38.460 0.043 0.000 1.230 156 Y HN 0.547 nan 8.280 nan 0.000 0.455 157 M N 4.448 123.658 119.600 -0.649 0.000 2.484 157 M HA 0.370 4.850 4.480 0.001 0.000 0.289 157 M C -1.391 174.446 176.300 -0.771 0.000 1.206 157 M CA -0.666 54.300 55.300 -0.556 0.000 0.892 157 M CB 2.438 34.855 32.600 -0.305 0.000 1.712 157 M HN 0.725 nan 8.290 nan 0.000 0.462 158 E N 1.301 121.193 120.200 -0.512 0.000 2.227 158 E HA 0.747 5.098 4.350 0.001 0.000 0.268 158 E C -1.062 175.397 176.600 -0.235 0.000 0.907 158 E CA -0.686 55.483 56.400 -0.385 0.000 0.786 158 E CB 2.667 32.225 29.700 -0.237 0.000 1.191 158 E HN 0.880 nan 8.360 nan 0.000 0.411 159 C N -0.408 118.769 119.300 -0.205 0.000 3.288 159 C HA 0.750 5.211 4.460 0.001 0.000 0.318 159 C C -0.667 174.253 174.990 -0.117 0.000 1.356 159 C CA -0.918 58.019 59.018 -0.134 0.000 1.359 159 C CB 1.309 28.980 27.740 -0.113 0.000 1.688 159 C HN 0.597 nan 8.230 nan 0.000 0.467 160 S N 0.382 116.026 115.700 -0.094 0.000 2.640 160 S HA 0.637 5.107 4.470 0.001 0.000 0.320 160 S C 0.809 175.348 174.600 -0.102 0.000 1.097 160 S CA 0.287 58.419 58.200 -0.113 0.000 1.092 160 S CB 1.179 64.301 63.200 -0.131 0.000 0.988 160 S HN 1.859 nan 8.310 nan 0.000 0.470 161 A N 5.074 127.851 122.820 -0.072 0.000 2.015 161 A HA -0.011 4.309 4.320 0.001 0.000 0.219 161 A C 1.993 179.480 177.584 -0.162 0.000 1.163 161 A CA 1.504 53.557 52.037 0.028 0.000 0.646 161 A CB -0.399 18.714 19.000 0.189 0.000 0.806 161 A HN 0.836 nan 8.150 nan 0.000 0.448 162 K N -0.194 119.856 120.400 -0.584 0.000 2.057 162 K HA -0.139 4.182 4.320 0.001 0.000 0.206 162 K C 1.882 178.134 176.600 -0.579 0.000 1.050 162 K CA 1.952 57.472 56.287 -1.279 0.000 0.935 162 K CB -0.227 31.592 32.500 -1.134 0.000 0.715 162 K HN 0.558 nan 8.250 nan 0.000 0.439 163 T N -2.388 111.981 114.554 -0.309 0.000 3.060 163 T HA 0.201 4.552 4.350 0.001 0.000 0.249 163 T C 0.370 175.014 174.700 -0.092 0.000 1.079 163 T CA 0.213 62.211 62.100 -0.169 0.000 1.013 163 T CB -0.010 68.782 68.868 -0.127 0.000 0.975 163 T HN 0.355 nan 8.240 nan 0.000 0.518 164 K N 0.107 120.460 120.400 -0.078 0.000 3.529 164 K HA -0.186 4.135 4.320 0.001 0.000 0.313 164 K C -0.287 176.307 176.600 -0.011 0.000 1.316 164 K CA 1.050 57.328 56.287 -0.016 0.000 0.988 164 K CB -2.153 30.353 32.500 0.009 0.000 1.252 164 K HN 0.531 nan 8.250 nan 0.000 0.438 165 D N 0.556 120.935 120.400 -0.036 0.000 2.472 165 D HA 0.229 4.869 4.640 0.001 0.000 0.248 165 D C 1.386 177.669 176.300 -0.029 0.000 1.174 165 D CA 2.202 56.184 54.000 -0.030 0.000 0.883 165 D CB 0.338 41.112 40.800 -0.043 0.000 1.149 165 D HN 0.374 nan 8.370 nan 0.000 0.488 166 G N 2.171 110.962 108.800 -0.015 0.000 2.245 166 G HA2 -0.354 3.607 3.960 0.001 0.000 0.264 166 G HA3 -0.354 3.607 3.960 0.001 0.000 0.264 166 G C 1.357 176.258 174.900 0.001 0.000 0.985 166 G CA 0.337 45.422 45.100 -0.024 0.000 0.625 166 G HN 0.526 nan 8.290 nan 0.000 0.536 167 V N 1.023 120.965 119.914 0.046 0.000 2.282 167 V HA -0.246 3.874 4.120 0.001 0.000 0.249 167 V C 2.827 179.059 176.094 0.231 0.000 1.057 167 V CA 3.001 65.388 62.300 0.146 0.000 1.032 167 V CB -0.550 31.375 31.823 0.170 0.000 0.645 167 V HN 0.575 nan 8.190 nan 0.000 0.447 168 R N -0.115 120.495 120.500 0.184 0.000 2.070 168 R HA -0.216 4.124 4.340 0.001 0.000 0.233 168 R C 2.389 178.766 176.300 0.129 0.000 1.137 168 R CA 2.107 58.329 56.100 0.203 0.000 0.945 168 R CB -0.221 30.163 30.300 0.140 0.000 0.845 168 R HN 0.541 nan 8.270 nan 0.000 0.430 169 E N -0.221 120.017 120.200 0.063 0.000 2.118 169 E HA -0.163 4.188 4.350 0.001 0.000 0.195 169 E C 1.913 178.492 176.600 -0.036 0.000 0.992 169 E CA 1.282 57.692 56.400 0.018 0.000 0.804 169 E CB -0.121 29.577 29.700 -0.003 0.000 0.741 169 E HN 0.126 nan 8.360 nan 0.000 0.458 170 V N 0.027 119.891 119.914 -0.082 0.000 2.295 170 V HA -0.238 3.882 4.120 0.001 0.000 0.246 170 V C 1.769 177.627 176.094 -0.393 0.000 1.049 170 V CA 1.761 63.902 62.300 -0.265 0.000 1.024 170 V CB -0.452 31.133 31.823 -0.397 0.000 0.648 170 V HN 0.227 nan 8.190 nan 0.000 0.447 171 F N 0.168 119.925 119.950 -0.321 0.000 2.259 171 F HA -0.049 4.478 4.527 0.000 0.000 0.298 171 F C 2.410 178.069 175.800 -0.235 0.000 1.088 171 F CA 1.282 58.993 58.000 -0.481 0.000 1.358 171 F CB -0.373 37.849 39.000 -1.298 0.000 1.040 171 F HN 0.160 nan 8.300 nan 0.000 0.505 172 E N 0.046 120.264 120.200 0.030 0.000 2.051 172 E HA -0.286 4.065 4.350 0.001 0.000 0.192 172 E C 2.239 178.843 176.600 0.006 0.000 0.991 172 E CA 1.483 57.912 56.400 0.048 0.000 0.799 172 E CB -0.272 29.471 29.700 0.071 0.000 0.748 172 E HN 0.375 nan 8.360 nan 0.000 0.449 173 M N 0.422 120.010 119.600 -0.019 0.000 2.108 173 M HA -0.208 4.272 4.480 0.001 0.000 0.261 173 M C 2.250 178.494 176.300 -0.093 0.000 1.066 173 M CA 1.780 57.089 55.300 0.014 0.000 1.107 173 M CB -0.057 32.566 32.600 0.038 0.000 1.356 173 M HN 0.141 nan 8.290 nan 0.000 0.406 174 A N -0.543 122.172 122.820 -0.176 0.000 1.933 174 A HA -0.147 4.174 4.320 0.001 0.000 0.218 174 A C 2.025 179.499 177.584 -0.185 0.000 1.175 174 A CA 2.226 54.123 52.037 -0.233 0.000 0.628 174 A CB -1.143 17.687 19.000 -0.283 0.000 0.814 174 A HN 0.592 nan 8.150 nan 0.000 0.444 175 T N -0.343 114.154 114.554 -0.095 0.000 2.770 175 T HA -0.099 4.251 4.350 0.001 0.000 0.263 175 T C 2.048 176.703 174.700 -0.075 0.000 1.039 175 T CA 1.229 63.303 62.100 -0.043 0.000 1.142 175 T CB -0.252 68.636 68.868 0.033 0.000 0.868 175 T HN 0.491 nan 8.240 nan 0.000 0.435 176 R N 1.311 121.777 120.500 -0.057 0.000 2.112 176 R HA -0.119 4.222 4.340 0.001 0.000 0.242 176 R C 2.865 179.040 176.300 -0.207 0.000 1.137 176 R CA 1.546 57.620 56.100 -0.042 0.000 0.944 176 R CB -0.784 29.562 30.300 0.077 0.000 0.857 176 R HN 0.400 nan 8.270 nan 0.000 0.435 177 A N 1.458 123.957 122.820 -0.535 0.000 1.892 177 A HA -0.203 4.117 4.320 0.001 0.000 0.218 177 A C 2.436 179.755 177.584 -0.442 0.000 1.188 177 A CA 2.035 53.477 52.037 -0.992 0.000 0.631 177 A CB -0.822 17.425 19.000 -1.255 0.000 0.822 177 A HN 0.457 nan 8.150 nan 0.000 0.447 178 A N -1.063 121.594 122.820 -0.272 0.000 2.024 178 A HA 0.016 4.337 4.320 0.001 0.000 0.220 178 A C 2.035 179.560 177.584 -0.098 0.000 1.164 178 A CA 1.523 53.470 52.037 -0.150 0.000 0.643 178 A CB -0.435 18.510 19.000 -0.091 0.000 0.806 178 A HN 0.489 nan 8.150 nan 0.000 0.451 179 L N -0.844 120.326 121.223 -0.089 0.000 2.529 179 L HA 0.045 4.385 4.340 0.001 0.000 0.223 179 L C 0.799 177.655 176.870 -0.023 0.000 1.113 179 L CA -0.222 54.596 54.840 -0.038 0.000 0.861 179 L CB -0.069 41.980 42.059 -0.016 0.000 1.012 179 L HN 0.395 nan 8.230 nan 0.000 0.461 180 Q N 1.289 121.066 119.800 -0.038 0.000 2.368 180 Q HA -0.005 4.336 4.340 0.001 0.000 0.331 180 Q C 0.505 176.512 176.000 0.012 0.000 1.086 180 Q CA 0.242 56.050 55.803 0.009 0.000 1.031 180 Q CB 0.826 29.576 28.738 0.019 0.000 1.125 180 Q HN 0.338 nan 8.270 nan 0.000 0.389 181 A N 0.000 122.836 122.820 0.027 0.000 2.254 181 A HA 0.000 4.320 4.320 0.001 0.000 0.244 181 A CA 0.000 52.049 52.037 0.019 0.000 0.836 181 A CB 0.000 19.013 19.000 0.022 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486