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 3nr4_1_A DATA FIRST_RESID 8 DATA SEQUENCE KGLTDEEQKT LEPVIKTYHQ FEPDPTTCTS LITQRIHAPA SVVWPLIRRF DATA SEQUENCE DNPERYKHFV KRCRLISGDG DVGSVREVTV ISGLPASTST ERLEFVDDDH DATA SEQUENCE RVLSFRVVGG EHRLKNYKSV TSVNEFLNQD SGKVYTVVLE SYTVDIPEGN DATA SEQUENCE TEEDTKMFVD TVVKLNLQKL GVAATSAPMH D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.593 176.600 -0.011 0.000 0.988 8 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 8 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 9 G N 0.495 109.287 108.800 -0.013 0.000 2.148 9 G HA2 -0.057 3.905 3.960 0.002 0.000 0.203 9 G HA3 -0.057 3.905 3.960 0.002 0.000 0.203 9 G C -0.085 174.796 174.900 -0.030 0.000 0.993 9 G CA 0.062 45.151 45.100 -0.018 0.000 0.661 9 G HN 1.093 nan 8.290 nan 0.000 0.518 10 L N 1.436 122.640 121.223 -0.031 0.000 2.381 10 L HA 0.646 4.988 4.340 0.002 0.000 0.268 10 L C 1.212 178.058 176.870 -0.039 0.000 0.997 10 L CA -0.627 54.185 54.840 -0.046 0.000 0.818 10 L CB 2.021 44.055 42.059 -0.042 0.000 1.310 10 L HN 0.335 nan 8.230 nan 0.000 0.416 11 T N -3.156 111.366 114.554 -0.053 0.000 2.802 11 T HA 0.019 4.370 4.350 0.002 0.000 0.305 11 T C 0.684 175.375 174.700 -0.015 0.000 1.053 11 T CA -0.473 61.607 62.100 -0.033 0.000 1.058 11 T CB 0.835 69.680 68.868 -0.038 0.000 0.988 11 T HN 0.519 nan 8.240 nan 0.000 0.539 12 D N 0.662 121.062 120.400 -0.000 0.000 2.149 12 D HA -0.101 4.541 4.640 0.002 0.000 0.198 12 D C 2.164 178.481 176.300 0.028 0.000 0.990 12 D CA 1.230 55.238 54.000 0.013 0.000 0.839 12 D CB -0.001 40.807 40.800 0.015 0.000 0.948 12 D HN 0.743 nan 8.370 nan 0.000 0.460 13 E N 0.907 121.127 120.200 0.033 0.000 2.107 13 E HA -0.121 4.230 4.350 0.002 0.000 0.191 13 E C 1.938 178.597 176.600 0.098 0.000 0.982 13 E CA 0.577 57.016 56.400 0.065 0.000 0.809 13 E CB -0.544 29.201 29.700 0.074 0.000 0.756 13 E HN 0.462 nan 8.360 nan 0.000 0.459 14 E N 1.300 121.519 120.200 0.031 0.000 2.077 14 E HA -0.164 4.187 4.350 0.002 0.000 0.193 14 E C 2.254 178.912 176.600 0.096 0.000 0.989 14 E CA 0.990 57.387 56.400 -0.005 0.000 0.800 14 E CB -0.106 29.433 29.700 -0.268 0.000 0.746 14 E HN 0.324 nan 8.360 nan 0.000 0.452 15 Q N 0.630 120.459 119.800 0.048 0.000 2.124 15 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 15 Q C 2.135 178.180 176.000 0.074 0.000 0.977 15 Q CA 1.154 56.990 55.803 0.055 0.000 0.850 15 Q CB -0.068 28.688 28.738 0.029 0.000 0.901 15 Q HN 0.104 nan 8.270 nan 0.000 0.429 16 K N 0.078 120.523 120.400 0.076 0.000 2.025 16 K HA -0.112 4.210 4.320 0.002 0.000 0.207 16 K C 2.021 178.674 176.600 0.088 0.000 1.049 16 K CA 1.588 57.917 56.287 0.070 0.000 0.933 16 K CB 0.043 32.579 32.500 0.061 0.000 0.714 16 K HN 0.077 nan 8.250 nan 0.000 0.438 17 T N 1.503 116.136 114.554 0.132 0.000 2.778 17 T HA -0.132 4.220 4.350 0.002 0.000 0.269 17 T C 1.314 176.093 174.700 0.132 0.000 1.050 17 T CA 0.970 63.155 62.100 0.141 0.000 1.137 17 T CB 0.000 69.024 68.868 0.260 0.000 0.860 17 T HN 0.075 nan 8.240 nan 0.000 0.468 18 L N 0.512 121.834 121.223 0.164 0.000 2.585 18 L HA 0.301 4.642 4.340 0.002 0.000 0.226 18 L C 2.205 179.141 176.870 0.110 0.000 1.113 18 L CA 0.606 55.537 54.840 0.152 0.000 0.876 18 L CB -0.687 41.476 42.059 0.174 0.000 1.072 18 L HN 0.284 nan 8.230 nan 0.000 0.468 19 E N 0.767 121.017 120.200 0.084 0.000 2.051 19 E HA -0.182 4.169 4.350 0.002 0.000 0.192 19 E C -0.657 175.976 176.600 0.055 0.000 0.991 19 E CA 1.238 57.676 56.400 0.063 0.000 0.799 19 E CB -0.336 29.392 29.700 0.045 0.000 0.748 19 E HN 0.291 nan 8.360 nan 0.000 0.449 20 P HA -0.125 nan 4.420 nan 0.000 0.216 20 P C 1.629 178.950 177.300 0.035 0.000 1.150 20 P CA 0.973 64.085 63.100 0.019 0.000 0.837 20 P CB -0.038 31.670 31.700 0.013 0.000 0.786 21 V N -0.034 119.944 119.914 0.108 0.000 2.358 21 V HA -0.202 3.920 4.120 0.002 0.000 0.246 21 V C 2.626 178.895 176.094 0.292 0.000 1.047 21 V CA 1.489 63.923 62.300 0.223 0.000 1.035 21 V CB -1.041 30.931 31.823 0.249 0.000 0.658 21 V HN -0.013 nan 8.190 nan 0.000 0.452 22 I N -0.501 120.206 120.570 0.230 0.000 2.226 22 I HA -0.183 3.988 4.170 0.002 0.000 0.245 22 I C 2.567 178.777 176.117 0.156 0.000 1.100 22 I CA 1.273 62.721 61.300 0.248 0.000 1.374 22 I CB -0.369 37.709 38.000 0.130 0.000 1.057 22 I HN 0.169 nan 8.210 nan 0.000 0.413 23 K N 0.190 120.627 120.400 0.061 0.000 2.147 23 K HA -0.097 4.224 4.320 0.002 0.000 0.205 23 K C 2.093 178.639 176.600 -0.090 0.000 1.049 23 K CA 1.515 57.796 56.287 -0.010 0.000 0.936 23 K CB -0.713 31.769 32.500 -0.030 0.000 0.722 23 K HN 0.325 nan 8.250 nan 0.000 0.446 24 T N -0.342 114.113 114.554 -0.165 0.000 2.894 24 T HA -0.020 4.331 4.350 0.002 0.000 0.258 24 T C 1.179 175.555 174.700 -0.541 0.000 1.043 24 T CA 1.043 62.880 62.100 -0.438 0.000 1.141 24 T CB -0.076 68.363 68.868 -0.715 0.000 0.873 24 T HN 0.167 nan 8.240 nan 0.000 0.449 25 Y N -0.821 119.391 120.300 -0.146 0.000 2.423 25 Y HA 0.299 4.849 4.550 -0.000 0.000 0.257 25 Y C 1.340 177.001 175.900 -0.399 0.000 1.087 25 Y CA -0.267 57.647 58.100 -0.310 0.000 1.258 25 Y CB 0.545 38.761 38.460 -0.406 0.000 1.237 25 Y HN 0.256 nan 8.280 nan 0.000 0.517 26 H N 0.345 119.491 119.070 0.126 0.000 2.481 26 H HA 0.287 4.846 4.556 0.005 0.000 0.273 26 H C -0.242 175.147 175.328 0.101 0.000 1.145 26 H CA -0.095 56.013 56.048 0.101 0.000 0.964 26 H CB 0.385 30.207 29.762 0.101 0.000 1.722 26 H HN 0.165 nan 8.280 nan 0.000 0.573 27 Q N 1.141 121.014 119.800 0.121 0.000 2.259 27 Q HA 0.233 4.574 4.340 0.002 0.000 0.246 27 Q C 0.019 176.104 176.000 0.143 0.000 0.920 27 Q CA -0.498 55.362 55.803 0.095 0.000 0.895 27 Q CB 1.405 30.119 28.738 -0.041 0.000 1.220 27 Q HN 0.302 nan 8.270 nan 0.000 0.439 28 F N -2.492 117.436 119.950 -0.037 0.000 2.522 28 F HA 0.705 5.238 4.527 0.010 0.000 0.324 28 F C 0.132 175.905 175.800 -0.044 0.000 1.077 28 F CA -1.404 56.567 58.000 -0.049 0.000 0.944 28 F CB 0.637 39.600 39.000 -0.063 0.000 1.175 28 F HN 0.383 nan 8.300 nan 0.000 0.468 29 E N 2.163 122.368 120.200 0.009 0.000 2.046 29 E HA 0.504 4.855 4.350 0.002 0.000 0.279 29 E C -2.939 173.661 176.600 0.001 0.000 0.989 29 E CA -2.365 53.993 56.400 -0.070 0.000 0.798 29 E CB -0.267 29.414 29.700 -0.032 0.000 1.086 29 E HN 0.592 nan 8.360 nan 0.000 0.399 30 P HA 0.225 nan 4.420 nan 0.000 0.261 30 P C -0.820 176.506 177.300 0.042 0.000 1.173 30 P CA 0.322 63.438 63.100 0.026 0.000 0.760 30 P CB 0.560 32.233 31.700 -0.044 0.000 0.783 31 D N 3.107 123.552 120.400 0.075 0.000 2.871 31 D HA 0.161 4.802 4.640 0.002 0.000 0.209 31 D C -2.204 174.129 176.300 0.056 0.000 1.292 31 D CA -1.691 52.341 54.000 0.053 0.000 0.869 31 D CB 1.523 42.354 40.800 0.052 0.000 1.663 31 D HN -0.026 nan 8.370 nan 0.000 0.557 32 P HA -0.064 nan 4.420 nan 0.000 0.219 32 P C 1.142 178.467 177.300 0.041 0.000 1.146 32 P CA 1.375 64.499 63.100 0.039 0.000 0.808 32 P CB 0.210 31.927 31.700 0.029 0.000 0.779 33 T N -5.225 109.354 114.554 0.041 0.000 3.081 33 T HA 0.080 4.431 4.350 0.002 0.000 0.250 33 T C 0.755 175.487 174.700 0.054 0.000 1.100 33 T CA 0.247 62.373 62.100 0.043 0.000 1.038 33 T CB -0.919 67.971 68.868 0.037 0.000 0.962 33 T HN 0.170 nan 8.240 nan 0.000 0.516 34 T N 0.344 114.934 114.554 0.060 0.000 2.950 34 T HA 0.648 5.000 4.350 0.002 0.000 0.288 34 T C 0.016 174.759 174.700 0.071 0.000 1.035 34 T CA -0.726 61.416 62.100 0.072 0.000 1.028 34 T CB 1.360 70.270 68.868 0.071 0.000 1.109 34 T HN 0.599 nan 8.240 nan 0.000 0.514 35 C N 1.092 120.442 119.300 0.084 0.000 2.507 35 C HA 0.977 5.439 4.460 0.002 0.000 0.319 35 C C 0.099 175.086 174.990 -0.005 0.000 1.208 35 C CA -0.337 58.713 59.018 0.053 0.000 1.619 35 C CB 0.680 28.474 27.740 0.091 0.000 2.230 35 C HN 1.280 nan 8.230 nan 0.000 0.492 36 T N 0.173 114.605 114.554 -0.203 0.000 2.906 36 T HA 0.826 5.177 4.350 0.002 0.000 0.295 36 T C -0.612 173.675 174.700 -0.689 0.000 1.061 36 T CA -0.359 61.460 62.100 -0.467 0.000 1.000 36 T CB 1.665 70.256 68.868 -0.462 0.000 1.103 36 T HN 1.500 nan 8.240 nan 0.000 0.486 37 S N 0.492 115.639 115.700 -0.922 0.000 2.565 37 S HA 0.599 5.070 4.470 0.002 0.000 0.274 37 S C -2.297 171.987 174.600 -0.526 0.000 1.144 37 S CA -0.811 56.963 58.200 -0.711 0.000 0.849 37 S CB 1.476 64.297 63.200 -0.633 0.000 1.103 37 S HN 1.011 nan 8.310 nan 0.000 0.455 38 L N 4.967 126.019 121.223 -0.284 0.000 2.325 38 L HA 0.722 5.063 4.340 0.002 0.000 0.281 38 L C -1.462 175.362 176.870 -0.076 0.000 1.004 38 L CA -0.430 54.315 54.840 -0.159 0.000 0.823 38 L CB 1.157 43.131 42.059 -0.142 0.000 1.236 38 L HN 0.592 nan 8.230 nan 0.000 0.415 39 I N 3.792 124.356 120.570 -0.010 0.000 2.441 39 I HA 0.544 4.716 4.170 0.002 0.000 0.295 39 I C 0.386 176.515 176.117 0.020 0.000 0.994 39 I CA -0.301 61.022 61.300 0.038 0.000 1.144 39 I CB 1.726 39.798 38.000 0.120 0.000 1.314 39 I HN 0.730 nan 8.210 nan 0.000 0.445 40 T N 2.681 117.246 114.554 0.017 0.000 2.908 40 T HA 0.744 5.095 4.350 0.002 0.000 0.290 40 T C -0.722 173.995 174.700 0.028 0.000 1.034 40 T CA -0.729 61.379 62.100 0.012 0.000 1.010 40 T CB 2.666 71.529 68.868 -0.008 0.000 1.068 40 T HN 0.457 nan 8.240 nan 0.000 0.481 41 Q N 0.908 120.727 119.800 0.032 0.000 2.280 41 Q HA 0.376 4.718 4.340 0.002 0.000 0.259 41 Q C -1.278 174.734 176.000 0.020 0.000 0.964 41 Q CA -0.407 55.415 55.803 0.031 0.000 0.844 41 Q CB 1.803 30.573 28.738 0.053 0.000 1.334 41 Q HN 0.837 nan 8.270 nan 0.000 0.423 42 R N 4.324 124.817 120.500 -0.011 0.000 2.308 42 R HA 0.619 4.960 4.340 0.002 0.000 0.305 42 R C -0.818 175.427 176.300 -0.092 0.000 1.053 42 R CA -0.183 55.888 56.100 -0.048 0.000 0.957 42 R CB 0.584 30.805 30.300 -0.131 0.000 1.022 42 R HN 0.741 nan 8.270 nan 0.000 0.461 43 I N 4.243 124.768 120.570 -0.076 0.000 2.466 43 I HA 0.186 4.358 4.170 0.002 0.000 0.289 43 I C -0.148 175.916 176.117 -0.089 0.000 1.026 43 I CA -0.871 60.394 61.300 -0.058 0.000 1.078 43 I CB 1.937 39.950 38.000 0.022 0.000 1.249 43 I HN 0.597 nan 8.210 nan 0.000 0.429 44 H N 6.082 125.207 119.070 0.092 0.000 2.970 44 H HA 0.552 5.109 4.556 0.002 0.000 0.226 44 H C -0.206 175.177 175.328 0.092 0.000 1.909 44 H CA -0.075 56.035 56.048 0.103 0.000 1.388 44 H CB 0.092 29.879 29.762 0.041 0.000 1.773 44 H HN 0.658 nan 8.280 nan 0.000 0.559 45 A N 2.594 125.506 122.820 0.154 0.000 2.604 45 A HA 0.505 4.826 4.320 0.002 0.000 0.295 45 A C -2.871 174.768 177.584 0.092 0.000 1.067 45 A CA -1.709 50.394 52.037 0.109 0.000 0.683 45 A CB 1.567 20.612 19.000 0.074 0.000 1.281 45 A HN 0.066 nan 8.150 nan 0.000 0.407 46 P HA 0.257 nan 4.420 nan 0.000 0.267 46 P C 0.932 178.259 177.300 0.045 0.000 1.200 46 P CA 0.705 63.835 63.100 0.049 0.000 0.772 46 P CB 0.788 32.512 31.700 0.040 0.000 0.855 47 A N 2.397 125.234 122.820 0.028 0.000 2.019 47 A HA -0.158 4.163 4.320 0.002 0.000 0.219 47 A C 1.990 179.623 177.584 0.081 0.000 1.164 47 A CA 2.024 54.084 52.037 0.038 0.000 0.644 47 A CB -1.559 17.429 19.000 -0.020 0.000 0.805 47 A HN 0.604 nan 8.150 nan 0.000 0.449 48 S N -0.916 114.821 115.700 0.060 0.000 2.515 48 S HA 0.008 4.479 4.470 0.002 0.000 0.231 48 S C 1.407 176.059 174.600 0.086 0.000 0.987 48 S CA 1.131 59.383 58.200 0.087 0.000 0.936 48 S CB -0.194 63.035 63.200 0.048 0.000 0.766 48 S HN 0.232 nan 8.310 nan 0.000 0.528 49 V N 0.581 120.534 119.914 0.064 0.000 2.795 49 V HA 0.073 4.194 4.120 0.002 0.000 0.243 49 V C 2.458 178.569 176.094 0.028 0.000 1.069 49 V CA 0.738 63.060 62.300 0.037 0.000 1.089 49 V CB -0.149 31.689 31.823 0.025 0.000 0.756 49 V HN 0.404 nan 8.190 nan 0.000 0.471 50 V N -0.102 119.842 119.914 0.051 0.000 2.307 50 V HA -0.267 3.854 4.120 0.002 0.000 0.245 50 V C 2.127 178.255 176.094 0.058 0.000 1.045 50 V CA 2.384 64.703 62.300 0.032 0.000 1.024 50 V CB -0.690 31.163 31.823 0.050 0.000 0.651 50 V HN 0.786 nan 8.190 nan 0.000 0.449 51 W N 1.972 123.232 121.300 -0.067 0.000 2.318 51 W HA -0.172 4.488 4.660 0.000 0.000 0.313 51 W C -0.482 176.002 176.519 -0.059 0.000 1.221 51 W CA 1.916 59.224 57.345 -0.062 0.000 1.266 51 W CB -1.479 27.954 29.460 -0.045 0.000 1.150 51 W HN 0.347 nan 8.180 nan 0.000 0.496 52 P HA -0.228 nan 4.420 nan 0.000 0.216 52 P C 1.906 179.035 177.300 -0.285 0.000 1.150 52 P CA 2.066 64.987 63.100 -0.298 0.000 0.843 52 P CB -0.466 31.169 31.700 -0.109 0.000 0.787 53 L N -1.591 119.499 121.223 -0.222 0.000 2.042 53 L HA -0.199 4.143 4.340 0.002 0.000 0.210 53 L C 2.390 179.101 176.870 -0.264 0.000 1.076 53 L CA 1.539 56.252 54.840 -0.210 0.000 0.749 53 L CB -0.789 41.130 42.059 -0.233 0.000 0.893 53 L HN -0.060 nan 8.230 nan 0.000 0.432 54 I N -1.001 119.332 120.570 -0.395 0.000 2.286 54 I HA -0.202 3.969 4.170 0.002 0.000 0.245 54 I C 2.680 178.593 176.117 -0.340 0.000 1.104 54 I CA 0.639 61.737 61.300 -0.336 0.000 1.397 54 I CB -0.155 37.692 38.000 -0.255 0.000 1.072 54 I HN 0.125 nan 8.210 nan 0.000 0.417 55 R N 1.592 121.664 120.500 -0.714 0.000 2.148 55 R HA -0.097 4.245 4.340 0.002 0.000 0.227 55 R C 1.229 177.364 176.300 -0.276 0.000 1.103 55 R CA 0.833 56.494 56.100 -0.730 0.000 0.983 55 R CB -0.393 29.189 30.300 -1.197 0.000 0.874 55 R HN -0.007 nan 8.270 nan 0.000 0.451 56 R N 0.874 121.261 120.500 -0.189 0.000 2.878 56 R HA -0.001 4.341 4.340 0.002 0.000 0.239 56 R C 0.397 176.707 176.300 0.017 0.000 1.515 56 R CA -0.058 56.007 56.100 -0.059 0.000 1.210 56 R CB -1.310 28.961 30.300 -0.047 0.000 1.209 56 R HN 0.180 nan 8.270 nan 0.000 0.610 57 F N 1.998 121.887 119.950 -0.102 0.000 2.202 57 F HA -0.199 4.329 4.527 0.001 0.000 0.301 57 F C 1.474 177.223 175.800 -0.085 0.000 1.082 57 F CA 2.183 60.129 58.000 -0.091 0.000 1.313 57 F CB 0.126 39.083 39.000 -0.072 0.000 1.024 57 F HN 0.645 nan 8.300 nan 0.000 0.495 58 D N -1.264 119.084 120.400 -0.087 0.000 2.363 58 D HA -0.127 4.514 4.640 0.002 0.000 0.226 58 D C 0.407 176.611 176.300 -0.160 0.000 1.020 58 D CA 0.479 54.382 54.000 -0.161 0.000 0.892 58 D CB -1.202 39.567 40.800 -0.053 0.000 0.900 58 D HN 0.477 nan 8.370 nan 0.000 0.531 59 N N 0.124 118.743 118.700 -0.136 0.000 2.646 59 N HA 0.129 4.870 4.740 0.002 0.000 0.303 59 N C -1.975 173.476 175.510 -0.098 0.000 1.921 59 N CA -1.240 51.754 53.050 -0.092 0.000 0.872 59 N CB 0.987 39.464 38.487 -0.016 0.000 1.327 59 N HN -0.091 nan 8.380 nan 0.000 0.492 60 P HA -0.083 nan 4.420 nan 0.000 0.226 60 P C 0.385 177.497 177.300 -0.313 0.000 1.153 60 P CA 1.009 63.940 63.100 -0.282 0.000 0.777 60 P CB 0.367 31.829 31.700 -0.397 0.000 0.794 61 E N 0.253 120.329 120.200 -0.206 0.000 2.265 61 E HA -0.122 4.230 4.350 0.002 0.000 0.196 61 E C 2.124 178.629 176.600 -0.159 0.000 0.996 61 E CA 0.791 57.081 56.400 -0.185 0.000 0.832 61 E CB -0.577 29.049 29.700 -0.122 0.000 0.756 61 E HN 0.304 nan 8.360 nan 0.000 0.491 62 R N -0.176 120.273 120.500 -0.084 0.000 2.148 62 R HA -0.114 4.228 4.340 0.002 0.000 0.227 62 R C 1.221 177.527 176.300 0.009 0.000 1.103 62 R CA 1.474 57.558 56.100 -0.026 0.000 0.983 62 R CB -0.079 30.229 30.300 0.014 0.000 0.874 62 R HN 0.495 nan 8.270 nan 0.000 0.451 63 Y N -1.724 118.483 120.300 -0.155 0.000 2.672 63 Y HA 0.465 5.015 4.550 0.000 0.000 0.252 63 Y C -0.478 175.287 175.900 -0.225 0.000 1.132 63 Y CA -0.875 57.121 58.100 -0.173 0.000 1.228 63 Y CB 0.430 38.826 38.460 -0.107 0.000 1.310 63 Y HN -0.332 nan 8.280 nan 0.000 0.549 64 K N 1.539 121.575 120.400 -0.608 0.000 2.259 64 K HA 0.334 4.655 4.320 0.002 0.000 0.252 64 K C -0.772 175.551 176.600 -0.461 0.000 0.936 64 K CA -0.904 55.061 56.287 -0.537 0.000 0.810 64 K CB 1.369 33.553 32.500 -0.528 0.000 1.143 64 K HN 0.187 nan 8.250 nan 0.000 0.427 65 H N 1.291 120.181 119.070 -0.300 0.000 2.546 65 H HA 0.148 4.705 4.556 0.001 0.000 0.365 65 H C 0.155 175.261 175.328 -0.370 0.000 1.220 65 H CA 0.117 55.850 56.048 -0.525 0.000 1.386 65 H CB 0.417 29.596 29.762 -0.971 0.000 1.510 65 H HN 0.578 nan 8.280 nan 0.000 0.591 66 F N -1.854 118.132 119.950 0.061 0.000 3.018 66 F HA -0.206 4.321 4.527 -0.000 0.000 0.287 66 F C -0.341 175.434 175.800 -0.042 0.000 0.813 66 F CA 0.008 58.011 58.000 0.004 0.000 1.209 66 F CB -2.288 36.713 39.000 0.001 0.000 1.321 66 F HN 0.097 nan 8.300 nan 0.000 0.477 67 V N 0.592 120.522 119.914 0.027 0.000 2.409 67 V HA 0.273 4.394 4.120 0.002 0.000 0.291 67 V C 0.992 177.066 176.094 -0.033 0.000 1.020 67 V CA -0.814 61.470 62.300 -0.026 0.000 0.848 67 V CB 1.904 33.665 31.823 -0.103 0.000 0.990 67 V HN 0.288 nan 8.190 nan 0.000 0.430 68 K N 3.786 124.174 120.400 -0.020 0.000 2.352 68 K HA 0.330 4.651 4.320 0.002 0.000 0.194 68 K C 0.655 177.236 176.600 -0.032 0.000 1.038 68 K CA 0.171 56.448 56.287 -0.017 0.000 1.023 68 K CB 0.540 33.039 32.500 -0.001 0.000 0.840 68 K HN 0.655 nan 8.250 nan 0.000 0.519 69 R N -0.516 119.956 120.500 -0.048 0.000 2.833 69 R HA 0.155 4.496 4.340 0.002 0.000 0.259 69 R C -2.417 173.838 176.300 -0.075 0.000 1.047 69 R CA -0.655 55.413 56.100 -0.053 0.000 0.916 69 R CB 1.322 31.599 30.300 -0.039 0.000 1.259 69 R HN 0.158 nan 8.270 nan 0.000 0.482 70 C N 3.671 122.920 119.300 -0.085 0.000 2.891 70 C HA 0.809 5.271 4.460 0.002 0.000 0.342 70 C C -1.584 173.349 174.990 -0.095 0.000 1.126 70 C CA -0.452 58.499 59.018 -0.113 0.000 1.322 70 C CB 1.438 29.078 27.740 -0.166 0.000 1.763 70 C HN 0.992 nan 8.230 nan 0.000 0.491 71 R N 5.065 125.512 120.500 -0.088 0.000 2.707 71 R HA 0.701 5.042 4.340 0.002 0.000 0.272 71 R C -1.802 174.467 176.300 -0.052 0.000 1.011 71 R CA -0.944 55.119 56.100 -0.062 0.000 0.893 71 R CB 0.901 31.177 30.300 -0.039 0.000 1.233 71 R HN 0.632 nan 8.270 nan 0.000 0.464 72 L N 3.475 124.684 121.223 -0.024 0.000 2.331 72 L HA 0.306 4.647 4.340 0.002 0.000 0.278 72 L C 1.327 178.209 176.870 0.020 0.000 1.106 72 L CA -0.392 54.458 54.840 0.016 0.000 0.824 72 L CB 1.039 43.125 42.059 0.046 0.000 1.142 72 L HN 0.770 nan 8.230 nan 0.000 0.443 73 I N -1.313 119.278 120.570 0.034 0.000 3.968 73 I HA 0.264 4.435 4.170 0.002 0.000 0.328 73 I C 0.583 176.725 176.117 0.040 0.000 1.290 73 I CA 0.123 61.441 61.300 0.031 0.000 1.163 73 I CB 0.801 38.818 38.000 0.028 0.000 1.024 73 I HN 0.457 nan 8.210 nan 0.000 0.413 74 S N 0.384 116.118 115.700 0.056 0.000 2.535 74 S HA 0.670 5.141 4.470 0.002 0.000 0.272 74 S C -0.232 174.406 174.600 0.063 0.000 1.149 74 S CA 0.248 58.480 58.200 0.054 0.000 0.888 74 S CB 1.154 64.388 63.200 0.057 0.000 1.110 74 S HN 1.054 nan 8.310 nan 0.000 0.463 75 G N 3.298 112.125 108.800 0.045 0.000 2.760 75 G HA2 -0.103 3.858 3.960 0.002 0.000 0.246 75 G HA3 -0.103 3.858 3.960 0.002 0.000 0.246 75 G C -0.592 174.334 174.900 0.043 0.000 1.359 75 G CA 0.227 45.351 45.100 0.040 0.000 0.861 75 G HN 0.674 nan 8.290 nan 0.000 0.541 76 D N 0.427 120.849 120.400 0.036 0.000 2.527 76 D HA 0.416 5.057 4.640 0.002 0.000 0.224 76 D C 1.562 177.888 176.300 0.042 0.000 1.217 76 D CA 1.410 55.431 54.000 0.034 0.000 0.819 76 D CB 0.571 41.382 40.800 0.019 0.000 1.061 76 D HN 1.834 nan 8.370 nan 0.000 0.515 77 G N 0.851 109.686 108.800 0.058 0.000 2.318 77 G HA2 -0.167 3.794 3.960 0.002 0.000 0.172 77 G HA3 -0.167 3.794 3.960 0.002 0.000 0.172 77 G C -0.002 174.899 174.900 0.002 0.000 1.002 77 G CA -0.474 44.669 45.100 0.071 0.000 0.697 77 G HN 0.114 nan 8.290 nan 0.000 0.483 78 D N 0.134 120.517 120.400 -0.027 0.000 2.478 78 D HA 0.528 5.170 4.640 0.002 0.000 0.263 78 D C 1.052 177.285 176.300 -0.113 0.000 1.153 78 D CA -0.451 53.511 54.000 -0.063 0.000 1.038 78 D CB 1.290 42.069 40.800 -0.035 0.000 1.120 78 D HN 0.078 nan 8.370 nan 0.000 0.564 79 V N 0.367 120.214 119.914 -0.113 0.000 2.752 79 V HA 0.266 4.387 4.120 0.002 0.000 0.306 79 V C 1.628 177.676 176.094 -0.077 0.000 1.099 79 V CA 1.827 64.058 62.300 -0.116 0.000 1.240 79 V CB 0.365 32.146 31.823 -0.070 0.000 0.887 79 V HN 0.954 nan 8.190 nan 0.000 0.499 80 G N 3.534 112.286 108.800 -0.079 0.000 2.232 80 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 80 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 80 G C 0.420 175.308 174.900 -0.020 0.000 0.996 80 G CA 0.104 45.186 45.100 -0.029 0.000 0.626 80 G HN 0.791 nan 8.290 nan 0.000 0.509 81 S N -0.060 115.601 115.700 -0.064 0.000 2.560 81 S HA 0.479 4.950 4.470 0.002 0.000 0.284 81 S C 0.318 175.006 174.600 0.146 0.000 1.327 81 S CA 0.247 58.465 58.200 0.030 0.000 1.055 81 S CB 1.902 65.137 63.200 0.058 0.000 0.868 81 S HN 0.855 nan 8.310 nan 0.000 0.506 82 V N 4.307 124.350 119.914 0.215 0.000 2.540 82 V HA 0.532 4.653 4.120 0.002 0.000 0.302 82 V C 0.039 176.265 176.094 0.219 0.000 1.035 82 V CA -0.913 61.541 62.300 0.256 0.000 0.873 82 V CB 1.645 33.556 31.823 0.145 0.000 0.992 82 V HN 0.919 nan 8.190 nan 0.000 0.428 83 R N 2.689 123.294 120.500 0.175 0.000 2.778 83 R HA 0.761 5.102 4.340 0.002 0.000 0.277 83 R C -0.893 175.381 176.300 -0.044 0.000 0.977 83 R CA -0.822 55.256 56.100 -0.036 0.000 0.950 83 R CB 2.323 32.415 30.300 -0.347 0.000 1.165 83 R HN 0.606 nan 8.270 nan 0.000 0.474 84 E N 1.955 122.122 120.200 -0.056 0.000 2.133 84 E HA 0.264 4.616 4.350 0.002 0.000 0.274 84 E C -0.921 175.631 176.600 -0.081 0.000 0.930 84 E CA -0.907 55.466 56.400 -0.045 0.000 0.770 84 E CB 2.318 32.006 29.700 -0.020 0.000 1.104 84 E HN 0.306 nan 8.360 nan 0.000 0.403 85 V N 2.890 122.754 119.914 -0.084 0.000 2.435 85 V HA 0.256 4.377 4.120 0.002 0.000 0.290 85 V C 0.163 176.222 176.094 -0.057 0.000 1.030 85 V CA -0.707 61.534 62.300 -0.098 0.000 0.881 85 V CB 1.781 33.523 31.823 -0.134 0.000 0.983 85 V HN 0.643 nan 8.190 nan 0.000 0.445 86 T N 4.579 119.103 114.554 -0.051 0.000 2.733 86 T HA 0.491 4.842 4.350 0.002 0.000 0.294 86 T C -0.114 174.576 174.700 -0.017 0.000 0.956 86 T CA -0.221 61.862 62.100 -0.028 0.000 0.987 86 T CB 1.075 69.929 68.868 -0.023 0.000 0.920 86 T HN 0.395 nan 8.240 nan 0.000 0.470 87 V N 5.564 125.474 119.914 -0.007 0.000 2.532 87 V HA 0.581 4.702 4.120 0.002 0.000 0.295 87 V C 0.357 176.464 176.094 0.021 0.000 1.041 87 V CA -1.009 61.298 62.300 0.013 0.000 0.926 87 V CB 1.238 33.060 31.823 -0.001 0.000 0.992 87 V HN 0.833 nan 8.190 nan 0.000 0.457 88 I N 1.855 122.460 120.570 0.057 0.000 2.648 88 I HA 0.991 5.162 4.170 0.002 0.000 0.304 88 I C 0.121 176.238 176.117 -0.001 0.000 1.009 88 I CA -0.145 61.183 61.300 0.047 0.000 1.114 88 I CB 2.161 40.214 38.000 0.088 0.000 1.293 88 I HN 0.774 nan 8.210 nan 0.000 0.449 89 S N 2.155 117.833 115.700 -0.036 0.000 3.127 89 S HA 0.458 4.930 4.470 0.002 0.000 0.314 89 S C 0.839 175.401 174.600 -0.062 0.000 1.238 89 S CA -0.144 57.990 58.200 -0.110 0.000 1.074 89 S CB 0.454 63.560 63.200 -0.156 0.000 1.417 89 S HN 0.930 nan 8.310 nan 0.000 0.597 90 G N 0.037 108.790 108.800 -0.078 0.000 2.443 90 G HA2 0.226 4.187 3.960 0.002 0.000 0.219 90 G HA3 0.226 4.187 3.960 0.002 0.000 0.219 90 G C 0.291 175.165 174.900 -0.043 0.000 1.131 90 G CA 0.680 45.749 45.100 -0.053 0.000 0.775 90 G HN 0.427 nan 8.290 nan 0.000 0.547 91 L N 0.725 121.918 121.223 -0.050 0.000 2.439 91 L HA 0.423 4.764 4.340 0.002 0.000 0.259 91 L C -1.864 174.990 176.870 -0.026 0.000 1.129 91 L CA -1.860 52.957 54.840 -0.038 0.000 0.803 91 L CB 0.814 42.847 42.059 -0.043 0.000 1.161 91 L HN -0.126 nan 8.230 nan 0.000 0.462 92 P HA 0.135 nan 4.420 nan 0.000 0.268 92 P C -0.893 176.401 177.300 -0.011 0.000 1.208 92 P CA -0.385 62.708 63.100 -0.012 0.000 0.777 92 P CB 0.359 32.053 31.700 -0.010 0.000 0.875 93 A N 2.194 125.010 122.820 -0.005 0.000 2.583 93 A HA 0.393 4.714 4.320 0.002 0.000 0.231 93 A C 0.556 178.136 177.584 -0.006 0.000 1.065 93 A CA 0.895 52.930 52.037 -0.004 0.000 0.760 93 A CB -0.644 18.355 19.000 -0.001 0.000 1.001 93 A HN 0.634 nan 8.150 nan 0.000 0.509 94 S N -0.083 115.613 115.700 -0.007 0.000 2.638 94 S HA 0.760 5.231 4.470 0.002 0.000 0.274 94 S C -0.586 174.010 174.600 -0.006 0.000 1.157 94 S CA -0.504 57.692 58.200 -0.006 0.000 0.826 94 S CB 1.452 64.648 63.200 -0.007 0.000 1.139 94 S HN 0.851 nan 8.310 nan 0.000 0.474 95 T N 1.807 116.360 114.554 -0.002 0.000 2.794 95 T HA 0.688 5.039 4.350 0.002 0.000 0.280 95 T C -0.556 174.148 174.700 0.007 0.000 0.987 95 T CA -0.484 61.615 62.100 -0.002 0.000 0.993 95 T CB 1.380 70.248 68.868 0.001 0.000 0.939 95 T HN 0.709 nan 8.240 nan 0.000 0.449 96 S N 2.488 118.190 115.700 0.003 0.000 2.596 96 S HA 0.479 4.950 4.470 0.002 0.000 0.318 96 S C -0.272 174.345 174.600 0.029 0.000 1.097 96 S CA -0.657 57.556 58.200 0.023 0.000 1.080 96 S CB 0.438 63.647 63.200 0.014 0.000 0.991 96 S HN 0.640 nan 8.310 nan 0.000 0.471 97 T N 5.213 119.801 114.554 0.057 0.000 2.771 97 T HA 0.426 4.777 4.350 0.002 0.000 0.291 97 T C -0.586 174.194 174.700 0.133 0.000 0.954 97 T CA -0.439 61.705 62.100 0.074 0.000 1.045 97 T CB 0.726 69.636 68.868 0.071 0.000 0.917 97 T HN 0.678 nan 8.240 nan 0.000 0.484 98 E N 1.923 122.218 120.200 0.157 0.000 2.275 98 E HA 0.437 4.788 4.350 0.002 0.000 0.270 98 E C -0.602 176.248 176.600 0.417 0.000 0.882 98 E CA -0.829 55.746 56.400 0.292 0.000 0.758 98 E CB 2.597 32.425 29.700 0.214 0.000 1.195 98 E HN 0.350 nan 8.360 nan 0.000 0.419 99 R N 3.164 123.923 120.500 0.431 0.000 2.514 99 R HA 0.388 4.730 4.340 0.002 0.000 0.301 99 R C -0.865 175.555 176.300 0.199 0.000 0.962 99 R CA -0.660 55.622 56.100 0.304 0.000 0.882 99 R CB 1.005 31.413 30.300 0.180 0.000 1.143 99 R HN 0.507 nan 8.270 nan 0.000 0.452 100 L N 5.035 126.097 121.223 -0.268 0.000 2.385 100 L HA 0.097 4.438 4.340 0.002 0.000 0.281 100 L C 0.528 177.329 176.870 -0.116 0.000 1.106 100 L CA 0.105 54.658 54.840 -0.478 0.000 0.856 100 L CB 0.868 42.303 42.059 -1.039 0.000 1.186 100 L HN 0.834 nan 8.230 nan 0.000 0.453 101 E N 4.622 124.854 120.200 0.053 0.000 2.276 101 E HA 0.054 4.405 4.350 0.002 0.000 0.193 101 E C -0.486 176.236 176.600 0.204 0.000 0.983 101 E CA 0.513 56.983 56.400 0.116 0.000 0.861 101 E CB 0.693 30.477 29.700 0.139 0.000 0.817 101 E HN 0.476 nan 8.360 nan 0.000 0.485 102 F N -0.166 119.793 119.950 0.014 0.000 2.669 102 F HA 0.322 4.850 4.527 0.002 0.000 0.315 102 F C -1.925 173.911 175.800 0.059 0.000 1.109 102 F CA -0.814 57.207 58.000 0.036 0.000 1.028 102 F CB 1.213 40.243 39.000 0.050 0.000 1.287 102 F HN -0.363 nan 8.300 nan 0.000 0.452 103 V N 4.350 123.814 119.914 -0.748 0.000 2.808 103 V HA 0.448 4.569 4.120 0.002 0.000 0.308 103 V C -1.708 173.955 176.094 -0.718 0.000 1.099 103 V CA -0.672 61.340 62.300 -0.479 0.000 0.920 103 V CB 2.007 33.755 31.823 -0.126 0.000 1.014 103 V HN 0.697 nan 8.190 nan 0.000 0.425 104 D N 2.291 122.446 120.400 -0.408 0.000 2.469 104 D HA 0.302 4.943 4.640 0.002 0.000 0.251 104 D C 0.223 176.416 176.300 -0.180 0.000 1.173 104 D CA -0.265 53.591 54.000 -0.241 0.000 0.882 104 D CB 1.806 42.576 40.800 -0.050 0.000 1.129 104 D HN 0.555 nan 8.370 nan 0.000 0.549 105 D N 2.050 122.395 120.400 -0.092 0.000 2.269 105 D HA -0.099 4.542 4.640 0.002 0.000 0.208 105 D C 0.727 176.836 176.300 -0.317 0.000 0.963 105 D CA 0.642 54.592 54.000 -0.083 0.000 0.864 105 D CB 0.718 41.581 40.800 0.106 0.000 0.936 105 D HN 0.503 nan 8.370 nan 0.000 0.505 106 D N 0.157 120.391 120.400 -0.275 0.000 2.149 106 D HA -0.062 4.579 4.640 0.002 0.000 0.206 106 D C 1.602 177.621 176.300 -0.468 0.000 0.967 106 D CA 0.859 54.645 54.000 -0.357 0.000 0.848 106 D CB -0.341 40.248 40.800 -0.352 0.000 0.998 106 D HN 0.383 nan 8.370 nan 0.000 0.474 107 H N 0.202 119.115 119.070 -0.263 0.000 2.551 107 H HA 0.272 4.830 4.556 0.002 0.000 0.266 107 H C -0.076 174.969 175.328 -0.471 0.000 0.977 107 H CA 0.158 56.045 56.048 -0.268 0.000 1.163 107 H CB 0.160 29.844 29.762 -0.130 0.000 1.381 107 H HN -0.080 nan 8.280 nan 0.000 0.581 108 R N -0.096 119.979 120.500 -0.708 0.000 3.201 108 R HA -0.109 4.233 4.340 0.002 0.000 0.254 108 R C -1.469 174.362 176.300 -0.782 0.000 0.978 108 R CA 0.120 55.379 56.100 -1.402 0.000 0.661 108 R CB -2.059 27.585 30.300 -1.093 0.000 1.170 108 R HN 0.059 nan 8.270 nan 0.000 0.430 109 V N 1.775 121.409 119.914 -0.466 0.000 2.588 109 V HA 0.634 4.756 4.120 0.002 0.000 0.304 109 V C -0.053 176.192 176.094 0.252 0.000 1.042 109 V CA -0.780 61.464 62.300 -0.094 0.000 0.877 109 V CB 2.136 33.737 31.823 -0.369 0.000 0.996 109 V HN 0.318 nan 8.190 nan 0.000 0.425 110 L N 3.805 125.243 121.223 0.358 0.000 2.410 110 L HA 0.836 5.177 4.340 0.002 0.000 0.270 110 L C -0.471 176.608 176.870 0.349 0.000 0.983 110 L CA 0.047 55.105 54.840 0.364 0.000 0.822 110 L CB 2.199 44.469 42.059 0.352 0.000 1.285 110 L HN 0.715 nan 8.230 nan 0.000 0.409 111 S N 4.448 120.358 115.700 0.349 0.000 2.532 111 S HA 0.794 5.266 4.470 0.002 0.000 0.299 111 S C -0.959 173.839 174.600 0.330 0.000 1.105 111 S CA -0.508 57.868 58.200 0.292 0.000 1.018 111 S CB 1.062 64.414 63.200 0.253 0.000 1.021 111 S HN 0.551 nan 8.310 nan 0.000 0.483 112 F N 2.905 122.969 119.950 0.189 0.000 2.629 112 F HA 0.875 5.403 4.527 0.003 0.000 0.316 112 F C -0.830 175.084 175.800 0.190 0.000 1.081 112 F CA -1.138 56.984 58.000 0.204 0.000 0.954 112 F CB 1.334 40.544 39.000 0.351 0.000 1.337 112 F HN 0.770 nan 8.300 nan 0.000 0.474 113 R N 1.592 122.264 120.500 0.287 0.000 2.725 113 R HA 0.759 5.100 4.340 0.002 0.000 0.277 113 R C -2.186 174.316 176.300 0.336 0.000 0.987 113 R CA -1.074 55.112 56.100 0.144 0.000 0.901 113 R CB 1.802 32.154 30.300 0.088 0.000 1.207 113 R HN 0.617 nan 8.270 nan 0.000 0.463 114 V N 3.481 123.571 119.914 0.294 0.000 2.508 114 V HA 0.018 4.139 4.120 0.002 0.000 0.281 114 V C 1.435 177.640 176.094 0.185 0.000 1.041 114 V CA 0.057 62.524 62.300 0.279 0.000 1.016 114 V CB 1.281 33.261 31.823 0.261 0.000 0.984 114 V HN 0.781 nan 8.190 nan 0.000 0.478 115 V N 2.405 122.417 119.914 0.164 0.000 2.949 115 V HA 0.611 4.733 4.120 0.002 0.000 0.245 115 V C 0.778 176.929 176.094 0.095 0.000 1.086 115 V CA 1.059 63.431 62.300 0.119 0.000 1.097 115 V CB 0.054 31.945 31.823 0.113 0.000 0.762 115 V HN 0.877 nan 8.190 nan 0.000 0.470 116 G N -1.768 107.088 108.800 0.094 0.000 2.704 116 G HA2 0.731 4.693 3.960 0.002 0.000 0.293 116 G HA3 0.731 4.693 3.960 0.002 0.000 0.293 116 G C -0.622 174.318 174.900 0.066 0.000 1.421 116 G CA -0.226 44.916 45.100 0.071 0.000 0.870 116 G HN 1.205 nan 8.290 nan 0.000 0.492 117 G N -2.231 106.600 108.800 0.052 0.000 2.328 117 G HA2 0.566 4.527 3.960 0.002 0.000 0.299 117 G HA3 0.566 4.527 3.960 0.002 0.000 0.299 117 G C -0.074 174.846 174.900 0.032 0.000 1.435 117 G CA 0.851 45.976 45.100 0.042 0.000 0.865 117 G HN 1.297 nan 8.290 nan 0.000 0.601 118 E N -1.488 118.725 120.200 0.022 0.000 2.474 118 E HA 0.468 4.820 4.350 0.002 0.000 0.195 118 E C 1.162 177.769 176.600 0.011 0.000 1.039 118 E CA 1.395 57.803 56.400 0.014 0.000 0.881 118 E CB -1.122 28.582 29.700 0.007 0.000 0.970 118 E HN 2.089 nan 8.360 nan 0.000 0.486 119 H N -0.020 119.059 119.070 0.015 0.000 3.016 119 H HA 0.331 4.888 4.556 0.002 0.000 0.345 119 H C 1.426 176.762 175.328 0.015 0.000 1.066 119 H CA 0.601 56.657 56.048 0.012 0.000 1.390 119 H CB 0.112 29.885 29.762 0.019 0.000 1.344 119 H HN 0.448 nan 8.280 nan 0.000 0.605 120 R N 1.069 121.570 120.500 0.002 0.000 2.148 120 R HA 0.040 4.381 4.340 0.002 0.000 0.223 120 R C -0.039 176.275 176.300 0.023 0.000 1.088 120 R CA 0.609 56.709 56.100 -0.000 0.000 0.985 120 R CB -0.027 30.255 30.300 -0.030 0.000 0.880 120 R HN 0.638 nan 8.270 nan 0.000 0.451 121 L N 2.801 124.050 121.223 0.042 0.000 2.268 121 L HA 0.258 4.599 4.340 0.002 0.000 0.289 121 L C -0.562 176.365 176.870 0.096 0.000 1.064 121 L CA -0.511 54.376 54.840 0.078 0.000 0.824 121 L CB 1.368 43.490 42.059 0.105 0.000 1.202 121 L HN -0.109 nan 8.230 nan 0.000 0.433 122 K N 2.607 123.063 120.400 0.094 0.000 2.118 122 K HA 0.335 4.656 4.320 0.002 0.000 0.267 122 K C 0.374 177.046 176.600 0.120 0.000 0.991 122 K CA -0.456 55.889 56.287 0.096 0.000 0.916 122 K CB 0.505 33.047 32.500 0.070 0.000 1.041 122 K HN 0.382 nan 8.250 nan 0.000 0.455 123 N N 1.123 119.897 118.700 0.122 0.000 2.754 123 N HA -0.270 4.471 4.740 0.002 0.000 0.248 123 N C -1.069 174.517 175.510 0.128 0.000 1.093 123 N CA 0.466 53.584 53.050 0.112 0.000 0.699 123 N CB -1.634 36.899 38.487 0.076 0.000 1.016 123 N HN 0.597 nan 8.380 nan 0.000 0.552 124 Y N 1.498 121.826 120.300 0.047 0.000 2.620 124 Y HA 0.128 4.678 4.550 -0.001 0.000 0.330 124 Y C 0.590 176.466 175.900 -0.039 0.000 1.186 124 Y CA 0.645 58.759 58.100 0.022 0.000 1.467 124 Y CB 0.564 39.038 38.460 0.023 0.000 1.262 124 Y HN -0.005 nan 8.280 nan 0.000 0.550 125 K N 4.384 124.438 120.400 -0.576 0.000 2.523 125 K HA 0.563 4.884 4.320 0.002 0.000 0.257 125 K C -1.369 174.825 176.600 -0.676 0.000 0.932 125 K CA -0.965 55.022 56.287 -0.501 0.000 0.812 125 K CB 2.028 34.393 32.500 -0.225 0.000 1.326 125 K HN 0.626 nan 8.250 nan 0.000 0.433 126 S N -0.098 115.239 115.700 -0.606 0.000 2.579 126 S HA 0.686 5.158 4.470 0.002 0.000 0.272 126 S C -1.134 173.414 174.600 -0.087 0.000 1.141 126 S CA -0.719 57.294 58.200 -0.311 0.000 0.843 126 S CB 1.777 64.863 63.200 -0.190 0.000 1.122 126 S HN 0.216 nan 8.310 nan 0.000 0.468 127 V N 1.762 121.715 119.914 0.064 0.000 2.588 127 V HA 0.676 4.797 4.120 0.002 0.000 0.304 127 V C -0.500 175.755 176.094 0.269 0.000 1.042 127 V CA -0.432 61.939 62.300 0.119 0.000 0.877 127 V CB 1.869 33.676 31.823 -0.028 0.000 0.996 127 V HN 1.053 nan 8.190 nan 0.000 0.425 128 T N 3.232 117.960 114.554 0.289 0.000 2.812 128 T HA 0.605 4.956 4.350 0.002 0.000 0.282 128 T C -0.187 174.682 174.700 0.281 0.000 0.990 128 T CA -0.533 61.772 62.100 0.342 0.000 0.960 128 T CB 1.532 70.603 68.868 0.339 0.000 0.948 128 T HN 0.864 nan 8.240 nan 0.000 0.438 129 S N 1.563 117.443 115.700 0.299 0.000 2.536 129 S HA 0.797 5.268 4.470 0.002 0.000 0.298 129 S C -0.767 173.918 174.600 0.141 0.000 1.083 129 S CA -0.775 57.525 58.200 0.167 0.000 0.995 129 S CB 1.483 64.804 63.200 0.202 0.000 1.058 129 S HN 0.420 nan 8.310 nan 0.000 0.488 130 V N 3.355 123.303 119.914 0.058 0.000 2.378 130 V HA 0.508 4.630 4.120 0.002 0.000 0.288 130 V C -0.819 175.266 176.094 -0.015 0.000 1.016 130 V CA -0.727 61.607 62.300 0.057 0.000 0.840 130 V CB 1.109 32.995 31.823 0.106 0.000 0.994 130 V HN 0.948 nan 8.190 nan 0.000 0.431 131 N N 3.812 122.531 118.700 0.032 0.000 2.399 131 N HA 0.361 5.102 4.740 0.002 0.000 0.280 131 N C -0.773 174.701 175.510 -0.059 0.000 1.008 131 N CA -0.554 52.479 53.050 -0.028 0.000 0.894 131 N CB 3.035 41.558 38.487 0.059 0.000 1.273 131 N HN 0.751 nan 8.380 nan 0.000 0.486 132 E N 2.101 122.169 120.200 -0.221 0.000 2.266 132 E HA 0.429 4.780 4.350 0.002 0.000 0.277 132 E C -1.197 175.114 176.600 -0.481 0.000 1.018 132 E CA -0.319 55.948 56.400 -0.223 0.000 0.840 132 E CB 0.853 30.457 29.700 -0.160 0.000 1.082 132 E HN 0.316 nan 8.360 nan 0.000 0.395 133 F N 2.592 122.256 119.950 -0.476 0.000 2.593 133 F HA 0.462 4.992 4.527 0.004 0.000 0.320 133 F C -0.470 175.099 175.800 -0.385 0.000 1.060 133 F CA -0.982 56.697 58.000 -0.535 0.000 0.940 133 F CB 1.517 39.938 39.000 -0.965 0.000 1.268 133 F HN 0.299 nan 8.300 nan 0.000 0.475 134 L N 2.318 123.566 121.223 0.042 0.000 2.333 134 L HA 0.482 4.823 4.340 0.002 0.000 0.280 134 L C -0.839 176.166 176.870 0.225 0.000 1.004 134 L CA -0.743 54.163 54.840 0.110 0.000 0.820 134 L CB 1.209 43.302 42.059 0.056 0.000 1.247 134 L HN 0.544 nan 8.230 nan 0.000 0.416 135 N N 3.508 122.369 118.700 0.267 0.000 2.521 135 N HA 0.144 4.885 4.740 0.002 0.000 0.236 135 N C 0.729 176.319 175.510 0.133 0.000 1.067 135 N CA 0.566 53.754 53.050 0.230 0.000 0.939 135 N CB 1.779 40.401 38.487 0.225 0.000 1.201 135 N HN 0.800 nan 8.380 nan 0.000 0.511 136 Q N 2.031 121.896 119.800 0.109 0.000 2.234 136 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 136 Q C 1.749 177.784 176.000 0.058 0.000 0.980 136 Q CA 2.415 58.262 55.803 0.073 0.000 0.869 136 Q CB -1.552 27.223 28.738 0.063 0.000 0.912 136 Q HN 0.832 nan 8.270 nan 0.000 0.436 137 D N 0.255 120.689 120.400 0.058 0.000 2.097 137 D HA -0.141 4.500 4.640 0.002 0.000 0.195 137 D C 2.242 178.564 176.300 0.037 0.000 0.989 137 D CA 2.589 56.614 54.000 0.040 0.000 0.827 137 D CB -0.428 40.391 40.800 0.033 0.000 0.966 137 D HN 0.875 nan 8.370 nan 0.000 0.456 138 S N -3.111 112.617 115.700 0.047 0.000 2.514 138 S HA 0.438 4.909 4.470 0.002 0.000 0.223 138 S C 2.198 176.826 174.600 0.047 0.000 1.046 138 S CA 1.145 59.370 58.200 0.040 0.000 0.914 138 S CB 0.895 64.116 63.200 0.036 0.000 0.807 138 S HN 1.661 nan 8.310 nan 0.000 0.497 139 G N 1.412 110.250 108.800 0.062 0.000 2.175 139 G HA2 -0.209 3.753 3.960 0.002 0.000 0.244 139 G HA3 -0.209 3.753 3.960 0.002 0.000 0.244 139 G C -0.151 174.794 174.900 0.075 0.000 0.982 139 G CA 0.013 45.149 45.100 0.060 0.000 0.641 139 G HN 0.557 nan 8.290 nan 0.000 0.527 140 K N 0.829 121.288 120.400 0.099 0.000 2.172 140 K HA 0.599 4.920 4.320 0.002 0.000 0.276 140 K C 0.818 177.531 176.600 0.189 0.000 1.013 140 K CA -0.226 56.135 56.287 0.123 0.000 0.913 140 K CB 2.573 35.142 32.500 0.115 0.000 1.055 140 K HN 0.548 nan 8.250 nan 0.000 0.461 141 V N 0.501 120.514 119.914 0.165 0.000 3.036 141 V HA 0.540 4.661 4.120 0.002 0.000 0.308 141 V C -0.594 175.673 176.094 0.287 0.000 1.070 141 V CA -0.327 62.073 62.300 0.167 0.000 1.056 141 V CB 0.173 32.038 31.823 0.071 0.000 1.084 141 V HN 0.856 nan 8.190 nan 0.000 0.471 142 Y N -0.108 120.257 120.300 0.109 0.000 2.744 142 Y HA 0.889 5.439 4.550 0.000 0.000 0.330 142 Y C -0.444 175.513 175.900 0.095 0.000 1.263 142 Y CA -0.463 57.672 58.100 0.058 0.000 1.065 142 Y CB 1.190 39.625 38.460 -0.042 0.000 1.306 142 Y HN 1.001 nan 8.280 nan 0.000 0.459 143 T N -0.741 113.892 114.554 0.132 0.000 2.900 143 T HA 0.748 5.100 4.350 0.002 0.000 0.295 143 T C -1.750 173.045 174.700 0.158 0.000 1.044 143 T CA -0.800 61.357 62.100 0.095 0.000 0.995 143 T CB 1.498 70.409 68.868 0.072 0.000 1.072 143 T HN 0.762 nan 8.240 nan 0.000 0.473 144 V N 2.883 122.913 119.914 0.194 0.000 2.357 144 V HA 0.491 4.612 4.120 0.002 0.000 0.284 144 V C -0.104 176.067 176.094 0.128 0.000 1.018 144 V CA -0.747 61.640 62.300 0.144 0.000 0.841 144 V CB 1.482 33.379 31.823 0.124 0.000 0.991 144 V HN 0.907 nan 8.190 nan 0.000 0.437 145 V N 6.824 126.793 119.914 0.091 0.000 2.439 145 V HA 0.467 4.588 4.120 0.002 0.000 0.282 145 V C -0.066 176.072 176.094 0.073 0.000 1.039 145 V CA -0.433 61.923 62.300 0.094 0.000 0.913 145 V CB 1.534 33.409 31.823 0.087 0.000 0.983 145 V HN 0.610 nan 8.190 nan 0.000 0.460 146 L N 4.491 125.755 121.223 0.069 0.000 2.341 146 L HA 0.642 4.983 4.340 0.002 0.000 0.278 146 L C -0.218 176.690 176.870 0.062 0.000 1.005 146 L CA -0.330 54.491 54.840 -0.032 0.000 0.818 146 L CB 1.917 43.825 42.059 -0.252 0.000 1.259 146 L HN 0.669 nan 8.230 nan 0.000 0.418 147 E N 2.460 122.705 120.200 0.076 0.000 2.216 147 E HA 0.385 4.737 4.350 0.002 0.000 0.260 147 E C -1.047 175.650 176.600 0.161 0.000 0.880 147 E CA -0.454 56.067 56.400 0.203 0.000 0.765 147 E CB 1.609 31.467 29.700 0.262 0.000 1.174 147 E HN 0.626 nan 8.360 nan 0.000 0.417 148 S N 3.530 119.369 115.700 0.232 0.000 2.509 148 S HA 0.606 5.077 4.470 0.002 0.000 0.297 148 S C -0.706 173.941 174.600 0.078 0.000 1.118 148 S CA -0.724 57.542 58.200 0.110 0.000 1.074 148 S CB 0.612 63.937 63.200 0.209 0.000 1.038 148 S HN 0.525 nan 8.310 nan 0.000 0.498 149 Y N -1.019 119.244 120.300 -0.062 0.000 2.576 149 Y HA 0.855 5.407 4.550 0.003 0.000 0.346 149 Y C -0.835 174.941 175.900 -0.206 0.000 1.018 149 Y CA -1.028 56.930 58.100 -0.236 0.000 1.050 149 Y CB 1.410 39.707 38.460 -0.272 0.000 1.280 149 Y HN 0.574 nan 8.280 nan 0.000 0.474 150 T N 2.832 117.349 114.554 -0.062 0.000 2.881 150 T HA 0.614 4.965 4.350 0.002 0.000 0.290 150 T C -1.691 173.031 174.700 0.037 0.000 1.000 150 T CA -0.691 61.408 62.100 -0.002 0.000 0.978 150 T CB 1.554 70.402 68.868 -0.034 0.000 0.997 150 T HN 0.775 nan 8.240 nan 0.000 0.443 151 V N 2.346 122.358 119.914 0.163 0.000 3.012 151 V HA 0.435 4.557 4.120 0.002 0.000 0.307 151 V C -1.437 174.744 176.094 0.145 0.000 1.166 151 V CA -0.947 61.462 62.300 0.181 0.000 0.974 151 V CB 2.436 34.438 31.823 0.298 0.000 1.040 151 V HN 0.870 nan 8.190 nan 0.000 0.428 152 D N 3.947 124.420 120.400 0.120 0.000 2.382 152 D HA 0.356 4.997 4.640 0.002 0.000 0.245 152 D C 0.036 176.393 176.300 0.094 0.000 1.120 152 D CA 0.502 54.557 54.000 0.092 0.000 0.890 152 D CB 0.987 41.832 40.800 0.075 0.000 1.201 152 D HN 0.452 nan 8.370 nan 0.000 0.433 153 I N 3.749 124.366 120.570 0.077 0.000 2.337 153 I HA 0.158 4.329 4.170 0.002 0.000 0.291 153 I C -1.906 174.239 176.117 0.048 0.000 1.046 153 I CA -1.754 59.586 61.300 0.067 0.000 1.324 153 I CB 0.667 38.703 38.000 0.059 0.000 1.409 153 I HN 0.073 nan 8.210 nan 0.000 0.494 154 P HA 0.059 nan 4.420 nan 0.000 0.271 154 P C -0.483 176.827 177.300 0.015 0.000 1.218 154 P CA -0.381 62.733 63.100 0.023 0.000 0.780 154 P CB 0.420 32.126 31.700 0.010 0.000 0.901 155 E N 1.260 121.467 120.200 0.012 0.000 2.465 155 E HA 0.157 4.508 4.350 0.002 0.000 0.260 155 E C 1.478 178.079 176.600 0.001 0.000 0.980 155 E CA 1.442 57.846 56.400 0.008 0.000 0.927 155 E CB -0.084 29.620 29.700 0.007 0.000 0.934 155 E HN 0.823 nan 8.360 nan 0.000 0.459 156 G N 3.383 112.183 108.800 0.001 0.000 2.234 156 G HA2 -0.256 3.705 3.960 0.002 0.000 0.235 156 G HA3 -0.256 3.705 3.960 0.002 0.000 0.235 156 G C 0.445 175.341 174.900 -0.007 0.000 0.997 156 G CA 0.043 45.139 45.100 -0.005 0.000 0.623 156 G HN 0.481 nan 8.290 nan 0.000 0.514 157 N N 1.136 119.834 118.700 -0.003 0.000 2.495 157 N HA 0.621 5.362 4.740 0.002 0.000 0.280 157 N C 0.546 176.063 175.510 0.012 0.000 1.168 157 N CA 0.560 53.609 53.050 -0.001 0.000 0.978 157 N CB 1.224 39.713 38.487 0.002 0.000 1.191 157 N HN 0.529 nan 8.380 nan 0.000 0.497 158 T N -2.979 111.584 114.554 0.015 0.000 2.934 158 T HA 0.247 4.598 4.350 0.002 0.000 0.283 158 T C 0.992 175.715 174.700 0.038 0.000 1.005 158 T CA -0.659 61.455 62.100 0.024 0.000 1.041 158 T CB 1.441 70.321 68.868 0.021 0.000 1.042 158 T HN 0.565 nan 8.240 nan 0.000 0.505 159 E N 0.742 120.966 120.200 0.040 0.000 2.110 159 E HA -0.165 4.186 4.350 0.002 0.000 0.193 159 E C 2.351 178.985 176.600 0.058 0.000 0.988 159 E CA 1.600 58.031 56.400 0.051 0.000 0.804 159 E CB -0.420 29.305 29.700 0.041 0.000 0.745 159 E HN 0.896 nan 8.360 nan 0.000 0.458 160 E N 1.031 121.259 120.200 0.046 0.000 2.072 160 E HA -0.201 4.150 4.350 0.002 0.000 0.191 160 E C 1.695 178.333 176.600 0.063 0.000 0.985 160 E CA 1.510 57.939 56.400 0.048 0.000 0.801 160 E CB -0.645 29.076 29.700 0.034 0.000 0.750 160 E HN 0.315 nan 8.360 nan 0.000 0.452 161 D N -0.179 120.255 120.400 0.057 0.000 2.149 161 D HA -0.067 4.574 4.640 0.002 0.000 0.201 161 D C 2.141 178.504 176.300 0.104 0.000 0.972 161 D CA 1.728 55.765 54.000 0.063 0.000 0.835 161 D CB -0.452 40.365 40.800 0.029 0.000 0.966 161 D HN 0.407 nan 8.370 nan 0.000 0.476 162 T N 0.837 115.453 114.554 0.104 0.000 2.746 162 T HA -0.158 4.193 4.350 0.002 0.000 0.267 162 T C 1.842 176.670 174.700 0.213 0.000 1.039 162 T CA 1.159 63.352 62.100 0.156 0.000 1.142 162 T CB 0.001 68.947 68.868 0.130 0.000 0.866 162 T HN 0.157 nan 8.240 nan 0.000 0.444 163 K N 0.618 121.125 120.400 0.178 0.000 2.097 163 K HA -0.021 4.300 4.320 0.002 0.000 0.206 163 K C 2.397 179.109 176.600 0.186 0.000 1.049 163 K CA 1.180 57.590 56.287 0.205 0.000 0.933 163 K CB -0.236 32.340 32.500 0.126 0.000 0.717 163 K HN 0.311 nan 8.250 nan 0.000 0.442 164 M N 0.022 119.714 119.600 0.153 0.000 2.200 164 M HA -0.122 4.359 4.480 0.002 0.000 0.265 164 M C 1.872 178.265 176.300 0.155 0.000 1.066 164 M CA 1.284 56.662 55.300 0.130 0.000 1.127 164 M CB -0.129 32.535 32.600 0.107 0.000 1.379 164 M HN 0.191 nan 8.290 nan 0.000 0.420 165 F N 0.494 120.464 119.950 0.032 0.000 2.060 165 F HA -0.159 4.367 4.527 -0.001 0.000 0.295 165 F C 1.848 177.647 175.800 -0.002 0.000 1.120 165 F CA 1.808 59.812 58.000 0.006 0.000 1.205 165 F CB -0.780 38.211 39.000 -0.015 0.000 0.986 165 F HN -0.091 nan 8.300 nan 0.000 0.470 166 V N 0.595 120.442 119.914 -0.112 0.000 2.343 166 V HA -0.281 3.840 4.120 0.002 0.000 0.247 166 V C 2.113 178.075 176.094 -0.219 0.000 1.051 166 V CA 2.121 64.217 62.300 -0.340 0.000 1.036 166 V CB -0.839 30.782 31.823 -0.335 0.000 0.654 166 V HN 0.259 nan 8.190 nan 0.000 0.451 167 D N 0.177 120.607 120.400 0.051 0.000 2.133 167 D HA -0.161 4.481 4.640 0.002 0.000 0.195 167 D C 2.317 178.633 176.300 0.027 0.000 0.997 167 D CA 2.000 56.084 54.000 0.139 0.000 0.840 167 D CB -0.410 40.476 40.800 0.143 0.000 0.947 167 D HN 0.403 nan 8.370 nan 0.000 0.452 168 T N -0.022 114.506 114.554 -0.043 0.000 2.708 168 T HA -0.094 4.257 4.350 0.002 0.000 0.266 168 T C 2.208 176.859 174.700 -0.082 0.000 1.037 168 T CA 0.944 63.014 62.100 -0.050 0.000 1.146 168 T CB -0.348 68.495 68.868 -0.043 0.000 0.865 168 T HN -0.024 nan 8.240 nan 0.000 0.435 169 V N 1.174 120.955 119.914 -0.221 0.000 2.358 169 V HA -0.128 3.993 4.120 0.002 0.000 0.246 169 V C 2.668 178.740 176.094 -0.036 0.000 1.047 169 V CA 1.231 63.435 62.300 -0.159 0.000 1.035 169 V CB -0.704 30.899 31.823 -0.366 0.000 0.658 169 V HN 0.300 nan 8.190 nan 0.000 0.452 170 V N 0.157 120.044 119.914 -0.045 0.000 2.343 170 V HA -0.264 3.857 4.120 0.002 0.000 0.247 170 V C 2.500 178.659 176.094 0.109 0.000 1.051 170 V CA 2.302 64.642 62.300 0.066 0.000 1.036 170 V CB -0.673 31.230 31.823 0.133 0.000 0.654 170 V HN 0.526 nan 8.190 nan 0.000 0.451 171 K N 0.437 120.889 120.400 0.087 0.000 2.097 171 K HA -0.112 4.209 4.320 0.002 0.000 0.206 171 K C 1.891 178.547 176.600 0.094 0.000 1.049 171 K CA 1.609 57.949 56.287 0.088 0.000 0.933 171 K CB -0.582 31.958 32.500 0.065 0.000 0.717 171 K HN 0.412 nan 8.250 nan 0.000 0.442 172 L N 0.620 121.896 121.223 0.089 0.000 2.083 172 L HA -0.190 4.152 4.340 0.002 0.000 0.209 172 L C 1.851 178.850 176.870 0.215 0.000 1.083 172 L CA 1.186 56.100 54.840 0.123 0.000 0.752 172 L CB -0.544 41.552 42.059 0.062 0.000 0.899 172 L HN 0.254 nan 8.230 nan 0.000 0.433 173 N N 0.046 118.855 118.700 0.181 0.000 2.188 173 N HA -0.122 4.619 4.740 0.002 0.000 0.184 173 N C 1.899 177.524 175.510 0.191 0.000 1.018 173 N CA 1.152 54.278 53.050 0.127 0.000 0.858 173 N CB -0.255 38.276 38.487 0.074 0.000 0.989 173 N HN 0.297 nan 8.380 nan 0.000 0.426 174 L N 0.786 122.119 121.223 0.183 0.000 2.156 174 L HA -0.098 4.243 4.340 0.002 0.000 0.208 174 L C 2.244 179.183 176.870 0.116 0.000 1.095 174 L CA 0.883 55.821 54.840 0.162 0.000 0.770 174 L CB -0.316 41.823 42.059 0.133 0.000 0.914 174 L HN 0.181 nan 8.230 nan 0.000 0.439 175 Q N 0.045 119.912 119.800 0.112 0.000 2.119 175 Q HA -0.238 4.103 4.340 0.002 0.000 0.201 175 Q C 2.216 178.269 176.000 0.088 0.000 0.972 175 Q CA 1.412 57.272 55.803 0.093 0.000 0.847 175 Q CB -0.012 28.782 28.738 0.093 0.000 0.903 175 Q HN 0.352 nan 8.270 nan 0.000 0.433 176 K N 0.634 121.089 120.400 0.092 0.000 2.097 176 K HA -0.168 4.153 4.320 0.002 0.000 0.205 176 K C 2.046 178.670 176.600 0.041 0.000 1.050 176 K CA 0.662 56.956 56.287 0.013 0.000 0.938 176 K CB -0.058 32.306 32.500 -0.227 0.000 0.718 176 K HN 0.092 nan 8.250 nan 0.000 0.442 177 L N 0.980 122.269 121.223 0.110 0.000 2.042 177 L HA -0.081 4.260 4.340 0.002 0.000 0.210 177 L C 2.115 178.992 176.870 0.011 0.000 1.076 177 L CA 2.376 57.250 54.840 0.057 0.000 0.749 177 L CB -1.067 40.981 42.059 -0.017 0.000 0.893 177 L HN 0.281 nan 8.230 nan 0.000 0.432 178 G N -0.934 107.886 108.800 0.034 0.000 2.476 178 G HA2 -0.250 3.712 3.960 0.002 0.000 0.218 178 G HA3 -0.250 3.712 3.960 0.002 0.000 0.218 178 G C 1.535 176.454 174.900 0.032 0.000 1.164 178 G CA 1.299 46.421 45.100 0.035 0.000 0.768 178 G HN 0.354 nan 8.290 nan 0.000 0.560 179 V N 1.560 121.492 119.914 0.031 0.000 2.287 179 V HA -0.155 3.967 4.120 0.002 0.000 0.248 179 V C 3.330 179.426 176.094 0.004 0.000 1.053 179 V CA 2.159 64.472 62.300 0.021 0.000 1.027 179 V CB -0.961 30.873 31.823 0.019 0.000 0.646 179 V HN 0.507 nan 8.190 nan 0.000 0.447 180 A N -0.045 122.771 122.820 -0.007 0.000 1.873 180 A HA -0.077 4.245 4.320 0.002 0.000 0.215 180 A C 2.413 179.978 177.584 -0.032 0.000 1.186 180 A CA 2.022 54.041 52.037 -0.029 0.000 0.616 180 A CB -0.811 18.167 19.000 -0.037 0.000 0.823 180 A HN 0.574 nan 8.150 nan 0.000 0.442 181 A N -0.440 122.366 122.820 -0.022 0.000 1.969 181 A HA -0.065 4.256 4.320 0.002 0.000 0.218 181 A C 2.313 179.902 177.584 0.009 0.000 1.169 181 A CA 2.341 54.370 52.037 -0.014 0.000 0.635 181 A CB -1.090 17.906 19.000 -0.006 0.000 0.810 181 A HN 0.784 nan 8.150 nan 0.000 0.445 182 T N -3.697 110.870 114.554 0.021 0.000 3.065 182 T HA 0.131 4.482 4.350 0.002 0.000 0.252 182 T C 1.173 175.885 174.700 0.020 0.000 1.099 182 T CA 1.320 63.440 62.100 0.034 0.000 1.063 182 T CB -0.033 68.868 68.868 0.057 0.000 0.948 182 T HN 0.814 nan 8.240 nan 0.000 0.506 183 S N -0.782 114.922 115.700 0.006 0.000 2.800 183 S HA 0.653 5.124 4.470 0.002 0.000 0.266 183 S C 0.305 174.899 174.600 -0.010 0.000 1.029 183 S CA -0.140 58.061 58.200 0.001 0.000 1.302 183 S CB 0.067 63.270 63.200 0.005 0.000 1.212 183 S HN 0.698 nan 8.310 nan 0.000 0.683 184 A N 2.304 125.109 122.820 -0.024 0.000 2.320 184 A HA 0.871 5.193 4.320 0.002 0.000 0.334 184 A C -2.815 174.735 177.584 -0.056 0.000 1.147 184 A CA -1.769 50.243 52.037 -0.042 0.000 0.820 184 A CB -0.162 18.800 19.000 -0.063 0.000 1.218 184 A HN 0.284 nan 8.150 nan 0.000 0.482 185 P HA 0.159 nan 4.420 nan 0.000 0.266 185 P C -0.129 177.096 177.300 -0.125 0.000 1.193 185 P CA 0.408 63.482 63.100 -0.045 0.000 0.770 185 P CB 0.256 31.962 31.700 0.010 0.000 0.836 186 M N 1.369 120.924 119.600 -0.073 0.000 2.197 186 M HA 0.244 4.725 4.480 0.002 0.000 0.305 186 M C 0.710 177.004 176.300 -0.010 0.000 1.162 186 M CA 0.108 55.350 55.300 -0.096 0.000 1.099 186 M CB 0.381 32.965 32.600 -0.026 0.000 1.430 186 M HN 0.447 nan 8.290 nan 0.000 0.481 187 H N -1.047 118.013 119.070 -0.017 0.000 2.713 187 H HA 0.571 5.129 4.556 0.002 0.000 0.340 187 H C -0.060 175.257 175.328 -0.017 0.000 1.271 187 H CA -0.018 56.019 56.048 -0.019 0.000 1.306 187 H CB 1.065 30.812 29.762 -0.024 0.000 1.839 187 H HN 0.901 nan 8.280 nan 0.000 0.627 188 D N 0.000 120.466 120.400 0.110 0.000 6.856 188 D HA 0.000 4.641 4.640 0.002 0.000 0.175 188 D CA 0.000 54.023 54.000 0.039 0.000 0.868 188 D CB 0.000 40.822 40.800 0.036 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683