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 3ns2_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 0.000 176.595 176.600 -0.008 0.000 0.988 8 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 8 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 9 G N 2.519 111.313 108.800 -0.010 0.000 2.141 9 G HA2 -0.174 3.791 3.960 0.007 0.000 0.231 9 G HA3 -0.174 3.791 3.960 0.007 0.000 0.231 9 G C -0.528 174.355 174.900 -0.028 0.000 0.984 9 G CA 0.346 45.437 45.100 -0.015 0.000 0.660 9 G HN 0.325 nan 8.290 nan 0.000 0.525 10 L N 1.031 122.236 121.223 -0.029 0.000 2.341 10 L HA 0.689 5.033 4.340 0.007 0.000 0.267 10 L C 1.256 178.101 176.870 -0.042 0.000 1.009 10 L CA -0.638 54.174 54.840 -0.047 0.000 0.819 10 L CB 1.890 43.923 42.059 -0.044 0.000 1.323 10 L HN 0.319 nan 8.230 nan 0.000 0.425 11 T N -3.614 110.904 114.554 -0.059 0.000 2.802 11 T HA 0.046 4.400 4.350 0.007 0.000 0.305 11 T C 0.617 175.306 174.700 -0.018 0.000 1.053 11 T CA -0.544 61.532 62.100 -0.039 0.000 1.058 11 T CB 0.882 69.723 68.868 -0.044 0.000 0.988 11 T HN 0.511 nan 8.240 nan 0.000 0.539 12 D N 0.800 121.199 120.400 -0.002 0.000 2.144 12 D HA -0.056 4.588 4.640 0.007 0.000 0.199 12 D C 2.013 178.331 176.300 0.029 0.000 0.984 12 D CA 1.271 55.278 54.000 0.013 0.000 0.834 12 D CB -0.179 40.629 40.800 0.014 0.000 0.955 12 D HN 0.717 nan 8.370 nan 0.000 0.465 13 E N 0.849 121.070 120.200 0.035 0.000 2.106 13 E HA -0.109 4.245 4.350 0.007 0.000 0.192 13 E C 1.994 178.657 176.600 0.106 0.000 0.984 13 E CA 0.719 57.161 56.400 0.071 0.000 0.806 13 E CB -0.163 29.586 29.700 0.082 0.000 0.750 13 E HN 0.414 nan 8.360 nan 0.000 0.458 14 E N 0.594 120.806 120.200 0.020 0.000 2.077 14 E HA -0.206 4.148 4.350 0.007 0.000 0.193 14 E C 2.151 178.810 176.600 0.097 0.000 0.989 14 E CA 1.065 57.449 56.400 -0.028 0.000 0.800 14 E CB -0.094 29.426 29.700 -0.300 0.000 0.746 14 E HN 0.314 nan 8.360 nan 0.000 0.452 15 Q N 0.697 120.526 119.800 0.048 0.000 2.084 15 Q HA -0.211 4.133 4.340 0.007 0.000 0.202 15 Q C 2.169 178.215 176.000 0.077 0.000 0.978 15 Q CA 1.379 57.215 55.803 0.056 0.000 0.844 15 Q CB -0.124 28.632 28.738 0.030 0.000 0.898 15 Q HN 0.078 nan 8.270 nan 0.000 0.426 16 K N 0.068 120.514 120.400 0.077 0.000 2.032 16 K HA -0.142 4.182 4.320 0.007 0.000 0.209 16 K C 1.998 178.652 176.600 0.090 0.000 1.048 16 K CA 1.722 58.052 56.287 0.071 0.000 0.927 16 K CB -0.025 32.513 32.500 0.063 0.000 0.712 16 K HN 0.060 nan 8.250 nan 0.000 0.441 17 T N 1.159 115.798 114.554 0.142 0.000 2.821 17 T HA -0.044 4.310 4.350 0.007 0.000 0.267 17 T C 1.479 176.257 174.700 0.130 0.000 1.046 17 T CA 1.092 63.277 62.100 0.142 0.000 1.139 17 T CB -0.002 69.009 68.868 0.238 0.000 0.871 17 T HN 0.175 nan 8.240 nan 0.000 0.454 18 L N 0.580 121.906 121.223 0.171 0.000 2.558 18 L HA 0.165 4.509 4.340 0.007 0.000 0.225 18 L C 2.485 179.419 176.870 0.108 0.000 1.128 18 L CA 0.397 55.330 54.840 0.154 0.000 0.868 18 L CB -0.353 41.812 42.059 0.176 0.000 1.006 18 L HN 0.302 nan 8.230 nan 0.000 0.454 19 E N 1.304 121.552 120.200 0.080 0.000 2.070 19 E HA -0.221 4.134 4.350 0.007 0.000 0.197 19 E C -0.609 176.017 176.600 0.044 0.000 1.004 19 E CA 1.656 58.088 56.400 0.054 0.000 0.805 19 E CB -0.436 29.286 29.700 0.037 0.000 0.744 19 E HN 0.335 nan 8.360 nan 0.000 0.451 20 P HA -0.087 nan 4.420 nan 0.000 0.221 20 P C 1.521 178.829 177.300 0.012 0.000 1.150 20 P CA 0.857 63.957 63.100 0.000 0.000 0.800 20 P CB 0.046 31.741 31.700 -0.008 0.000 0.787 21 V N 0.469 120.442 119.914 0.099 0.000 2.295 21 V HA -0.216 3.908 4.120 0.007 0.000 0.246 21 V C 2.672 178.937 176.094 0.285 0.000 1.049 21 V CA 1.563 64.000 62.300 0.228 0.000 1.024 21 V CB -1.063 30.917 31.823 0.261 0.000 0.648 21 V HN -0.011 nan 8.190 nan 0.000 0.447 22 I N -0.465 120.244 120.570 0.231 0.000 2.179 22 I HA -0.201 3.973 4.170 0.007 0.000 0.242 22 I C 2.617 178.813 176.117 0.131 0.000 1.088 22 I CA 1.331 62.776 61.300 0.242 0.000 1.357 22 I CB -0.406 37.668 38.000 0.123 0.000 1.051 22 I HN 0.210 nan 8.210 nan 0.000 0.409 23 K N 0.214 120.635 120.400 0.035 0.000 2.097 23 K HA -0.101 4.223 4.320 0.007 0.000 0.206 23 K C 2.091 178.615 176.600 -0.128 0.000 1.049 23 K CA 1.587 57.849 56.287 -0.041 0.000 0.933 23 K CB -0.705 31.762 32.500 -0.056 0.000 0.717 23 K HN 0.327 nan 8.250 nan 0.000 0.442 24 T N -0.129 114.291 114.554 -0.224 0.000 2.937 24 T HA -0.020 4.334 4.350 0.007 0.000 0.260 24 T C 1.316 175.639 174.700 -0.629 0.000 1.051 24 T CA 1.020 62.813 62.100 -0.512 0.000 1.141 24 T CB -0.092 68.286 68.868 -0.816 0.000 0.879 24 T HN 0.155 nan 8.240 nan 0.000 0.459 25 Y N -0.629 119.565 120.300 -0.177 0.000 2.483 25 Y HA 0.294 4.847 4.550 0.005 0.000 0.258 25 Y C 1.723 177.385 175.900 -0.397 0.000 1.083 25 Y CA -0.114 57.782 58.100 -0.340 0.000 1.283 25 Y CB 0.396 38.593 38.460 -0.438 0.000 1.178 25 Y HN 0.275 nan 8.280 nan 0.000 0.515 26 H N -0.138 118.989 119.070 0.094 0.000 2.512 26 H HA 0.267 4.830 4.556 0.011 0.000 0.276 26 H C -0.152 175.219 175.328 0.071 0.000 1.126 26 H CA -0.026 56.070 56.048 0.080 0.000 1.060 26 H CB 0.520 30.336 29.762 0.090 0.000 1.646 26 H HN 0.196 nan 8.280 nan 0.000 0.571 27 Q N 1.079 120.934 119.800 0.092 0.000 2.299 27 Q HA 0.241 4.585 4.340 0.007 0.000 0.246 27 Q C 0.047 176.100 176.000 0.087 0.000 0.935 27 Q CA -0.386 55.447 55.803 0.050 0.000 0.887 27 Q CB 1.435 30.127 28.738 -0.076 0.000 1.223 27 Q HN 0.298 nan 8.270 nan 0.000 0.439 28 F N -1.791 118.129 119.950 -0.051 0.000 2.556 28 F HA 0.555 5.087 4.527 0.008 0.000 0.327 28 F C -0.096 175.671 175.800 -0.054 0.000 1.059 28 F CA -1.149 56.814 58.000 -0.062 0.000 0.953 28 F CB 1.237 40.189 39.000 -0.079 0.000 1.227 28 F HN 0.272 nan 8.300 nan 0.000 0.478 29 E N 3.715 123.926 120.200 0.018 0.000 2.167 29 E HA 0.245 4.599 4.350 0.007 0.000 0.284 29 E C -2.324 174.322 176.600 0.076 0.000 1.016 29 E CA -1.984 54.379 56.400 -0.060 0.000 0.817 29 E CB 0.737 30.425 29.700 -0.019 0.000 1.080 29 E HN 0.391 nan 8.360 nan 0.000 0.397 30 P HA -0.011 nan 4.420 nan 0.000 0.265 30 P C -0.634 176.727 177.300 0.101 0.000 1.187 30 P CA 0.408 63.583 63.100 0.126 0.000 0.766 30 P CB 0.632 32.341 31.700 0.014 0.000 0.820 31 D N 2.953 123.425 120.400 0.119 0.000 2.688 31 D HA 0.120 4.764 4.640 0.007 0.000 0.210 31 D C -2.096 174.242 176.300 0.064 0.000 1.333 31 D CA -1.587 52.458 54.000 0.074 0.000 0.920 31 D CB 1.390 42.232 40.800 0.070 0.000 1.554 31 D HN 0.032 nan 8.370 nan 0.000 0.579 32 P HA -0.083 nan 4.420 nan 0.000 0.223 32 P C 1.022 178.345 177.300 0.039 0.000 1.144 32 P CA 1.042 64.167 63.100 0.041 0.000 0.783 32 P CB 0.003 31.722 31.700 0.032 0.000 0.771 33 T N -4.199 110.380 114.554 0.041 0.000 3.081 33 T HA 0.087 4.441 4.350 0.007 0.000 0.250 33 T C 0.840 175.569 174.700 0.048 0.000 1.100 33 T CA 0.296 62.421 62.100 0.042 0.000 1.038 33 T CB -0.737 68.155 68.868 0.041 0.000 0.962 33 T HN 0.246 nan 8.240 nan 0.000 0.516 34 T N -0.001 114.582 114.554 0.048 0.000 2.907 34 T HA 0.680 5.034 4.350 0.007 0.000 0.290 34 T C -0.196 174.520 174.700 0.026 0.000 1.066 34 T CA -0.670 61.459 62.100 0.048 0.000 1.012 34 T CB 1.523 70.418 68.868 0.045 0.000 1.184 34 T HN 0.607 nan 8.240 nan 0.000 0.522 35 C N 0.472 119.785 119.300 0.023 0.000 2.707 35 C HA 1.011 5.475 4.460 0.007 0.000 0.313 35 C C -0.033 174.858 174.990 -0.165 0.000 1.209 35 C CA -0.349 58.642 59.018 -0.046 0.000 1.635 35 C CB 0.832 28.587 27.740 0.025 0.000 2.206 35 C HN 1.341 nan 8.230 nan 0.000 0.485 36 T N -0.595 113.699 114.554 -0.434 0.000 2.916 36 T HA 0.797 5.151 4.350 0.007 0.000 0.305 36 T C -0.731 173.455 174.700 -0.857 0.000 1.119 36 T CA -0.249 61.389 62.100 -0.772 0.000 1.008 36 T CB 1.627 69.839 68.868 -1.093 0.000 1.129 36 T HN 1.450 nan 8.240 nan 0.000 0.480 37 S N 0.626 115.699 115.700 -1.045 0.000 2.570 37 S HA 0.712 5.186 4.470 0.007 0.000 0.270 37 S C -2.181 172.137 174.600 -0.469 0.000 1.149 37 S CA -0.804 56.988 58.200 -0.680 0.000 0.837 37 S CB 1.591 64.459 63.200 -0.554 0.000 1.124 37 S HN 1.011 nan 8.310 nan 0.000 0.465 38 L N 4.247 125.336 121.223 -0.224 0.000 2.349 38 L HA 0.718 5.062 4.340 0.007 0.000 0.278 38 L C -1.509 175.330 176.870 -0.052 0.000 0.996 38 L CA -0.420 54.346 54.840 -0.122 0.000 0.825 38 L CB 1.235 43.229 42.059 -0.107 0.000 1.243 38 L HN 0.576 nan 8.230 nan 0.000 0.412 39 I N 3.620 124.191 120.570 0.001 0.000 2.493 39 I HA 0.557 4.731 4.170 0.007 0.000 0.298 39 I C 0.285 176.413 176.117 0.017 0.000 0.998 39 I CA -0.311 61.013 61.300 0.039 0.000 1.137 39 I CB 1.845 39.910 38.000 0.109 0.000 1.310 39 I HN 0.734 nan 8.210 nan 0.000 0.445 40 T N 2.486 117.050 114.554 0.017 0.000 2.908 40 T HA 0.736 5.090 4.350 0.007 0.000 0.290 40 T C -0.717 174.000 174.700 0.027 0.000 1.034 40 T CA -0.766 61.342 62.100 0.013 0.000 1.010 40 T CB 2.668 71.534 68.868 -0.003 0.000 1.068 40 T HN 0.462 nan 8.240 nan 0.000 0.481 41 Q N 0.830 120.650 119.800 0.033 0.000 2.263 41 Q HA 0.413 4.758 4.340 0.007 0.000 0.262 41 Q C -1.233 174.780 176.000 0.022 0.000 0.984 41 Q CA -0.472 55.350 55.803 0.031 0.000 0.813 41 Q CB 1.915 30.681 28.738 0.048 0.000 1.299 41 Q HN 0.807 nan 8.270 nan 0.000 0.428 42 R N 4.281 124.774 120.500 -0.012 0.000 2.297 42 R HA 0.609 4.954 4.340 0.007 0.000 0.308 42 R C -0.841 175.399 176.300 -0.099 0.000 1.029 42 R CA -0.214 55.852 56.100 -0.056 0.000 0.929 42 R CB 0.582 30.793 30.300 -0.149 0.000 1.046 42 R HN 0.743 nan 8.270 nan 0.000 0.461 43 I N 4.067 124.585 120.570 -0.087 0.000 2.466 43 I HA 0.191 4.365 4.170 0.007 0.000 0.289 43 I C -0.107 175.944 176.117 -0.110 0.000 1.026 43 I CA -0.864 60.400 61.300 -0.060 0.000 1.078 43 I CB 1.960 39.977 38.000 0.028 0.000 1.249 43 I HN 0.578 nan 8.210 nan 0.000 0.429 44 H N 6.000 125.124 119.070 0.090 0.000 2.799 44 H HA 0.569 5.130 4.556 0.007 0.000 0.225 44 H C -0.197 175.189 175.328 0.096 0.000 1.904 44 H CA -0.068 56.041 56.048 0.101 0.000 1.344 44 H CB 0.108 29.894 29.762 0.040 0.000 1.744 44 H HN 0.674 nan 8.280 nan 0.000 0.542 45 A N 2.298 125.211 122.820 0.155 0.000 2.606 45 A HA 0.552 4.876 4.320 0.007 0.000 0.293 45 A C -2.889 174.755 177.584 0.100 0.000 1.082 45 A CA -1.726 50.379 52.037 0.114 0.000 0.685 45 A CB 1.662 20.710 19.000 0.080 0.000 1.284 45 A HN 0.064 nan 8.150 nan 0.000 0.408 46 P HA 0.351 nan 4.420 nan 0.000 0.272 46 P C 0.814 178.143 177.300 0.049 0.000 1.223 46 P CA 0.482 63.614 63.100 0.053 0.000 0.784 46 P CB 0.983 32.708 31.700 0.041 0.000 0.923 47 A N 2.175 125.012 122.820 0.028 0.000 2.019 47 A HA -0.161 4.163 4.320 0.007 0.000 0.219 47 A C 2.028 179.661 177.584 0.081 0.000 1.164 47 A CA 2.060 54.121 52.037 0.040 0.000 0.644 47 A CB -1.658 17.331 19.000 -0.019 0.000 0.805 47 A HN 0.608 nan 8.150 nan 0.000 0.449 48 S N -0.749 114.986 115.700 0.057 0.000 2.474 48 S HA -0.050 4.424 4.470 0.007 0.000 0.235 48 S C 1.502 176.158 174.600 0.093 0.000 0.997 48 S CA 1.316 59.566 58.200 0.083 0.000 0.949 48 S CB -0.381 62.845 63.200 0.044 0.000 0.766 48 S HN 0.247 nan 8.310 nan 0.000 0.517 49 V N 0.760 120.716 119.914 0.070 0.000 2.685 49 V HA 0.060 4.184 4.120 0.007 0.000 0.244 49 V C 2.510 178.628 176.094 0.041 0.000 1.054 49 V CA 0.843 63.171 62.300 0.046 0.000 1.076 49 V CB -0.203 31.640 31.823 0.033 0.000 0.725 49 V HN 0.416 nan 8.190 nan 0.000 0.467 50 V N -0.167 119.786 119.914 0.066 0.000 2.307 50 V HA -0.255 3.870 4.120 0.007 0.000 0.245 50 V C 2.127 178.265 176.094 0.073 0.000 1.045 50 V CA 2.264 64.594 62.300 0.051 0.000 1.024 50 V CB -0.707 31.159 31.823 0.072 0.000 0.651 50 V HN 0.785 nan 8.190 nan 0.000 0.449 51 W N 2.162 123.428 121.300 -0.057 0.000 2.335 51 W HA -0.159 4.504 4.660 0.005 0.000 0.311 51 W C -0.586 175.895 176.519 -0.064 0.000 1.213 51 W CA 1.924 59.233 57.345 -0.060 0.000 1.274 51 W CB -1.481 27.951 29.460 -0.046 0.000 1.148 51 W HN 0.346 nan 8.180 nan 0.000 0.498 52 P HA -0.198 nan 4.420 nan 0.000 0.218 52 P C 1.898 179.026 177.300 -0.286 0.000 1.148 52 P CA 1.845 64.759 63.100 -0.310 0.000 0.822 52 P CB -0.444 31.192 31.700 -0.107 0.000 0.784 53 L N -1.498 119.588 121.223 -0.228 0.000 2.042 53 L HA -0.179 4.165 4.340 0.007 0.000 0.210 53 L C 2.390 179.024 176.870 -0.393 0.000 1.076 53 L CA 1.519 56.221 54.840 -0.230 0.000 0.749 53 L CB -0.733 41.193 42.059 -0.221 0.000 0.893 53 L HN -0.067 nan 8.230 nan 0.000 0.432 54 I N -0.940 119.314 120.570 -0.526 0.000 2.406 54 I HA -0.186 3.988 4.170 0.007 0.000 0.249 54 I C 2.642 178.504 176.117 -0.425 0.000 1.122 54 I CA 0.546 61.515 61.300 -0.552 0.000 1.431 54 I CB -0.083 37.696 38.000 -0.369 0.000 1.087 54 I HN 0.143 nan 8.210 nan 0.000 0.424 55 R N 1.614 121.687 120.500 -0.712 0.000 2.189 55 R HA -0.069 4.275 4.340 0.007 0.000 0.218 55 R C 1.210 177.345 176.300 -0.275 0.000 1.074 55 R CA 0.670 56.335 56.100 -0.726 0.000 0.991 55 R CB -0.328 29.244 30.300 -1.214 0.000 0.883 55 R HN -0.025 nan 8.270 nan 0.000 0.457 56 R N 0.806 121.194 120.500 -0.186 0.000 2.609 56 R HA 0.018 4.362 4.340 0.007 0.000 0.271 56 R C 0.273 176.603 176.300 0.050 0.000 1.403 56 R CA -0.068 56.007 56.100 -0.041 0.000 1.138 56 R CB -1.185 29.101 30.300 -0.024 0.000 1.142 56 R HN 0.187 nan 8.270 nan 0.000 0.559 57 F N 2.066 121.966 119.950 -0.084 0.000 2.269 57 F HA -0.160 4.371 4.527 0.006 0.000 0.301 57 F C 1.419 177.179 175.800 -0.067 0.000 1.082 57 F CA 1.950 59.907 58.000 -0.071 0.000 1.360 57 F CB 0.220 39.182 39.000 -0.064 0.000 1.041 57 F HN 0.643 nan 8.300 nan 0.000 0.512 58 D N -1.399 118.981 120.400 -0.033 0.000 2.349 58 D HA -0.102 4.542 4.640 0.007 0.000 0.224 58 D C 0.398 176.614 176.300 -0.140 0.000 1.029 58 D CA 0.357 54.288 54.000 -0.115 0.000 0.879 58 D CB -1.205 39.582 40.800 -0.022 0.000 0.906 58 D HN 0.450 nan 8.370 nan 0.000 0.528 59 N N 0.330 118.959 118.700 -0.118 0.000 2.642 59 N HA 0.128 4.872 4.740 0.007 0.000 0.308 59 N C -1.950 173.471 175.510 -0.148 0.000 1.914 59 N CA -1.302 51.691 53.050 -0.094 0.000 0.893 59 N CB 1.029 39.515 38.487 -0.002 0.000 1.322 59 N HN -0.082 nan 8.380 nan 0.000 0.490 60 P HA -0.069 nan 4.420 nan 0.000 0.226 60 P C 0.424 177.266 177.300 -0.763 0.000 1.153 60 P CA 0.964 63.636 63.100 -0.713 0.000 0.777 60 P CB 0.364 31.690 31.700 -0.624 0.000 0.794 61 E N 0.348 120.304 120.200 -0.407 0.000 2.267 61 E HA -0.143 4.211 4.350 0.007 0.000 0.197 61 E C 2.106 178.536 176.600 -0.283 0.000 0.998 61 E CA 0.894 57.108 56.400 -0.311 0.000 0.830 61 E CB -0.611 28.980 29.700 -0.183 0.000 0.751 61 E HN 0.309 nan 8.360 nan 0.000 0.491 62 R N -0.253 120.117 120.500 -0.217 0.000 2.189 62 R HA -0.106 4.238 4.340 0.007 0.000 0.223 62 R C 1.103 177.372 176.300 -0.050 0.000 1.092 62 R CA 1.434 57.490 56.100 -0.073 0.000 0.989 62 R CB -0.037 30.292 30.300 0.048 0.000 0.876 62 R HN 0.501 nan 8.270 nan 0.000 0.457 63 Y N -2.190 118.010 120.300 -0.167 0.000 2.610 63 Y HA 0.463 5.016 4.550 0.006 0.000 0.254 63 Y C -0.361 175.387 175.900 -0.253 0.000 1.110 63 Y CA -0.911 57.078 58.100 -0.184 0.000 1.238 63 Y CB 0.334 38.724 38.460 -0.116 0.000 1.322 63 Y HN -0.330 nan 8.280 nan 0.000 0.547 64 K N 1.624 121.666 120.400 -0.596 0.000 2.259 64 K HA 0.339 4.663 4.320 0.007 0.000 0.252 64 K C -0.777 175.525 176.600 -0.497 0.000 0.936 64 K CA -0.865 55.135 56.287 -0.480 0.000 0.810 64 K CB 1.502 33.734 32.500 -0.447 0.000 1.143 64 K HN 0.155 nan 8.250 nan 0.000 0.427 65 H N 1.231 120.126 119.070 -0.292 0.000 2.509 65 H HA 0.158 4.718 4.556 0.006 0.000 0.359 65 H C 0.383 175.486 175.328 -0.375 0.000 1.253 65 H CA -0.051 55.683 56.048 -0.523 0.000 1.373 65 H CB 0.396 29.559 29.762 -0.998 0.000 1.555 65 H HN 0.602 nan 8.280 nan 0.000 0.586 66 F N -2.279 117.714 119.950 0.071 0.000 2.871 66 F HA -0.222 4.308 4.527 0.005 0.000 0.326 66 F C 0.140 175.919 175.800 -0.035 0.000 0.675 66 F CA 0.132 58.140 58.000 0.014 0.000 1.188 66 F CB -2.169 36.842 39.000 0.018 0.000 1.567 66 F HN 0.119 nan 8.300 nan 0.000 0.325 67 V N 1.044 120.972 119.914 0.024 0.000 2.350 67 V HA 0.198 4.322 4.120 0.007 0.000 0.276 67 V C 1.182 177.244 176.094 -0.053 0.000 1.028 67 V CA -0.368 61.905 62.300 -0.045 0.000 0.860 67 V CB 1.693 33.427 31.823 -0.147 0.000 0.990 67 V HN 0.274 nan 8.190 nan 0.000 0.453 68 K N 4.375 124.758 120.400 -0.029 0.000 2.242 68 K HA 0.242 4.566 4.320 0.007 0.000 0.200 68 K C 0.823 177.396 176.600 -0.045 0.000 1.050 68 K CA 0.402 56.674 56.287 -0.025 0.000 0.981 68 K CB 0.458 32.956 32.500 -0.003 0.000 0.795 68 K HN 0.618 nan 8.250 nan 0.000 0.477 69 R N -0.430 120.035 120.500 -0.059 0.000 2.664 69 R HA 0.214 4.558 4.340 0.007 0.000 0.260 69 R C -2.341 173.908 176.300 -0.085 0.000 1.062 69 R CA -0.708 55.353 56.100 -0.064 0.000 0.902 69 R CB 1.631 31.905 30.300 -0.043 0.000 1.258 69 R HN 0.180 nan 8.270 nan 0.000 0.465 70 C N 3.944 123.186 119.300 -0.097 0.000 2.782 70 C HA 0.792 5.257 4.460 0.007 0.000 0.328 70 C C -1.440 173.493 174.990 -0.096 0.000 1.145 70 C CA -0.476 58.469 59.018 -0.121 0.000 1.358 70 C CB 1.409 29.038 27.740 -0.186 0.000 1.841 70 C HN 1.006 nan 8.230 nan 0.000 0.477 71 R N 5.070 125.522 120.500 -0.081 0.000 2.740 71 R HA 0.696 5.040 4.340 0.007 0.000 0.273 71 R C -1.798 174.481 176.300 -0.035 0.000 0.998 71 R CA -0.929 55.140 56.100 -0.052 0.000 0.900 71 R CB 0.982 31.263 30.300 -0.032 0.000 1.223 71 R HN 0.649 nan 8.270 nan 0.000 0.466 72 L N 3.486 124.705 121.223 -0.006 0.000 2.319 72 L HA 0.283 4.627 4.340 0.007 0.000 0.280 72 L C 1.271 178.160 176.870 0.033 0.000 1.099 72 L CA -0.312 54.549 54.840 0.035 0.000 0.828 72 L CB 1.070 43.165 42.059 0.061 0.000 1.150 72 L HN 0.770 nan 8.230 nan 0.000 0.442 73 I N -1.071 119.527 120.570 0.047 0.000 4.057 73 I HA 0.271 4.445 4.170 0.007 0.000 0.334 73 I C 0.586 176.731 176.117 0.047 0.000 1.308 73 I CA 0.085 61.409 61.300 0.040 0.000 1.125 73 I CB 0.832 38.855 38.000 0.038 0.000 1.034 73 I HN 0.439 nan 8.210 nan 0.000 0.401 74 S N 0.400 116.137 115.700 0.062 0.000 2.543 74 S HA 0.684 5.158 4.470 0.007 0.000 0.273 74 S C -0.224 174.411 174.600 0.057 0.000 1.152 74 S CA 0.220 58.453 58.200 0.054 0.000 0.910 74 S CB 1.090 64.323 63.200 0.055 0.000 1.105 74 S HN 1.091 nan 8.310 nan 0.000 0.465 75 G N 3.336 112.160 108.800 0.039 0.000 2.760 75 G HA2 -0.098 3.867 3.960 0.007 0.000 0.246 75 G HA3 -0.098 3.867 3.960 0.007 0.000 0.246 75 G C -0.574 174.346 174.900 0.034 0.000 1.359 75 G CA 0.252 45.370 45.100 0.030 0.000 0.861 75 G HN 0.686 nan 8.290 nan 0.000 0.541 76 D N 0.308 120.724 120.400 0.026 0.000 2.539 76 D HA 0.402 5.046 4.640 0.007 0.000 0.232 76 D C 1.536 177.853 176.300 0.030 0.000 1.256 76 D CA 1.315 55.331 54.000 0.026 0.000 0.810 76 D CB 0.788 41.596 40.800 0.013 0.000 1.090 76 D HN 1.851 nan 8.370 nan 0.000 0.519 77 G N 0.941 109.759 108.800 0.031 0.000 2.367 77 G HA2 -0.167 3.797 3.960 0.007 0.000 0.181 77 G HA3 -0.167 3.797 3.960 0.007 0.000 0.181 77 G C -0.021 174.855 174.900 -0.041 0.000 1.000 77 G CA -0.474 44.645 45.100 0.032 0.000 0.693 77 G HN 0.093 nan 8.290 nan 0.000 0.480 78 D N 0.174 120.541 120.400 -0.055 0.000 2.432 78 D HA 0.525 5.169 4.640 0.007 0.000 0.258 78 D C 1.032 177.254 176.300 -0.131 0.000 1.146 78 D CA -0.423 53.529 54.000 -0.080 0.000 1.015 78 D CB 1.331 42.104 40.800 -0.046 0.000 1.107 78 D HN 0.077 nan 8.370 nan 0.000 0.529 79 V N 0.464 120.306 119.914 -0.119 0.000 2.720 79 V HA 0.286 4.410 4.120 0.007 0.000 0.307 79 V C 1.590 177.633 176.094 -0.085 0.000 1.071 79 V CA 1.834 64.063 62.300 -0.119 0.000 1.199 79 V CB 0.406 32.188 31.823 -0.068 0.000 0.900 79 V HN 0.930 nan 8.190 nan 0.000 0.494 80 G N 3.609 112.355 108.800 -0.090 0.000 2.232 80 G HA2 -0.229 3.736 3.960 0.007 0.000 0.226 80 G HA3 -0.229 3.736 3.960 0.007 0.000 0.226 80 G C 0.396 175.273 174.900 -0.038 0.000 0.996 80 G CA 0.087 45.164 45.100 -0.038 0.000 0.626 80 G HN 0.776 nan 8.290 nan 0.000 0.509 81 S N -0.205 115.435 115.700 -0.100 0.000 2.568 81 S HA 0.491 4.966 4.470 0.007 0.000 0.282 81 S C 0.291 174.938 174.600 0.080 0.000 1.338 81 S CA 0.230 58.415 58.200 -0.025 0.000 1.045 81 S CB 1.991 65.169 63.200 -0.037 0.000 0.873 81 S HN 0.857 nan 8.310 nan 0.000 0.516 82 V N 4.068 124.097 119.914 0.191 0.000 2.531 82 V HA 0.499 4.623 4.120 0.007 0.000 0.301 82 V C 0.059 176.302 176.094 0.248 0.000 1.034 82 V CA -0.906 61.549 62.300 0.258 0.000 0.865 82 V CB 1.627 33.541 31.823 0.151 0.000 0.995 82 V HN 0.917 nan 8.190 nan 0.000 0.424 83 R N 2.669 123.307 120.500 0.231 0.000 2.732 83 R HA 0.779 5.123 4.340 0.007 0.000 0.278 83 R C -0.721 175.568 176.300 -0.018 0.000 0.976 83 R CA -0.802 55.302 56.100 0.006 0.000 0.963 83 R CB 2.395 32.514 30.300 -0.303 0.000 1.150 83 R HN 0.679 nan 8.270 nan 0.000 0.478 84 E N 2.248 122.426 120.200 -0.037 0.000 2.145 84 E HA 0.299 4.653 4.350 0.007 0.000 0.270 84 E C -1.323 175.240 176.600 -0.063 0.000 0.906 84 E CA -0.902 55.483 56.400 -0.025 0.000 0.761 84 E CB 1.869 31.568 29.700 -0.002 0.000 1.116 84 E HN 0.433 nan 8.360 nan 0.000 0.408 85 V N 3.722 123.599 119.914 -0.062 0.000 2.459 85 V HA 0.310 4.434 4.120 0.007 0.000 0.295 85 V C -0.020 176.052 176.094 -0.038 0.000 1.029 85 V CA -0.763 61.488 62.300 -0.082 0.000 0.874 85 V CB 1.901 33.651 31.823 -0.122 0.000 0.985 85 V HN 0.719 nan 8.190 nan 0.000 0.438 86 T N 4.496 119.028 114.554 -0.038 0.000 2.743 86 T HA 0.529 4.884 4.350 0.007 0.000 0.293 86 T C -0.241 174.455 174.700 -0.006 0.000 0.945 86 T CA -0.212 61.879 62.100 -0.014 0.000 1.030 86 T CB 1.157 70.016 68.868 -0.015 0.000 0.912 86 T HN 0.376 nan 8.240 nan 0.000 0.483 87 V N 5.539 125.462 119.914 0.014 0.000 2.495 87 V HA 0.569 4.694 4.120 0.007 0.000 0.298 87 V C 0.108 176.229 176.094 0.046 0.000 1.031 87 V CA -1.033 61.289 62.300 0.036 0.000 0.871 87 V CB 1.466 33.308 31.823 0.032 0.000 0.988 87 V HN 0.834 nan 8.190 nan 0.000 0.432 88 I N 2.718 123.338 120.570 0.083 0.000 2.525 88 I HA 0.996 5.170 4.170 0.007 0.000 0.301 88 I C 0.170 176.313 176.117 0.044 0.000 0.992 88 I CA -0.087 61.256 61.300 0.071 0.000 1.162 88 I CB 2.085 40.141 38.000 0.093 0.000 1.332 88 I HN 0.717 nan 8.210 nan 0.000 0.458 89 S N 2.227 117.923 115.700 -0.008 0.000 3.003 89 S HA 0.523 4.997 4.470 0.007 0.000 0.313 89 S C 0.815 175.385 174.600 -0.050 0.000 1.230 89 S CA -0.204 57.945 58.200 -0.085 0.000 0.977 89 S CB 0.559 63.684 63.200 -0.125 0.000 1.340 89 S HN 0.896 nan 8.310 nan 0.000 0.608 90 G N 0.363 109.120 108.800 -0.073 0.000 2.408 90 G HA2 0.162 4.126 3.960 0.007 0.000 0.217 90 G HA3 0.162 4.126 3.960 0.007 0.000 0.217 90 G C 0.551 175.427 174.900 -0.040 0.000 1.150 90 G CA 0.526 45.596 45.100 -0.050 0.000 0.776 90 G HN 0.574 nan 8.290 nan 0.000 0.542 91 L N 0.831 122.025 121.223 -0.047 0.000 2.456 91 L HA 0.307 4.651 4.340 0.007 0.000 0.257 91 L C -1.923 174.934 176.870 -0.021 0.000 1.162 91 L CA -2.052 52.767 54.840 -0.035 0.000 0.808 91 L CB 0.495 42.530 42.059 -0.040 0.000 1.136 91 L HN -0.082 nan 8.230 nan 0.000 0.466 92 P HA 0.004 nan 4.420 nan 0.000 0.268 92 P C -0.728 176.570 177.300 -0.005 0.000 1.208 92 P CA -0.256 62.839 63.100 -0.009 0.000 0.777 92 P CB 0.387 32.081 31.700 -0.010 0.000 0.875 93 A N 2.348 125.169 122.820 0.002 0.000 2.565 93 A HA 0.377 4.701 4.320 0.007 0.000 0.237 93 A C 0.660 178.247 177.584 0.006 0.000 1.053 93 A CA 0.618 52.659 52.037 0.007 0.000 0.755 93 A CB -0.661 18.344 19.000 0.008 0.000 0.980 93 A HN 0.589 nan 8.150 nan 0.000 0.506 94 S N 1.103 116.811 115.700 0.013 0.000 2.709 94 S HA 0.824 5.299 4.470 0.007 0.000 0.302 94 S C -0.279 174.337 174.600 0.027 0.000 1.127 94 S CA -0.601 57.609 58.200 0.017 0.000 0.905 94 S CB 1.698 64.912 63.200 0.024 0.000 1.151 94 S HN 0.703 nan 8.310 nan 0.000 0.510 95 T N 1.556 116.131 114.554 0.034 0.000 2.823 95 T HA 0.679 5.033 4.350 0.007 0.000 0.279 95 T C -0.744 174.013 174.700 0.096 0.000 0.998 95 T CA -0.442 61.684 62.100 0.043 0.000 0.994 95 T CB 1.455 70.339 68.868 0.027 0.000 0.960 95 T HN 0.661 nan 8.240 nan 0.000 0.448 96 S N 2.045 117.798 115.700 0.088 0.000 2.519 96 S HA 0.581 5.055 4.470 0.007 0.000 0.309 96 S C -0.522 174.130 174.600 0.088 0.000 1.100 96 S CA -0.601 57.677 58.200 0.131 0.000 1.059 96 S CB 0.703 63.942 63.200 0.065 0.000 1.008 96 S HN 0.655 nan 8.310 nan 0.000 0.478 97 T N 4.968 119.602 114.554 0.134 0.000 2.771 97 T HA 0.488 4.842 4.350 0.007 0.000 0.281 97 T C -0.821 173.974 174.700 0.157 0.000 0.982 97 T CA -0.626 61.544 62.100 0.117 0.000 0.978 97 T CB 0.966 69.906 68.868 0.119 0.000 0.930 97 T HN 0.665 nan 8.240 nan 0.000 0.447 98 E N 1.889 122.187 120.200 0.164 0.000 2.272 98 E HA 0.485 4.839 4.350 0.007 0.000 0.269 98 E C -0.630 176.217 176.600 0.411 0.000 0.877 98 E CA -0.917 55.654 56.400 0.284 0.000 0.755 98 E CB 2.710 32.517 29.700 0.177 0.000 1.192 98 E HN 0.342 nan 8.360 nan 0.000 0.422 99 R N 2.478 123.242 120.500 0.440 0.000 2.562 99 R HA 0.352 4.696 4.340 0.007 0.000 0.298 99 R C -1.180 175.264 176.300 0.240 0.000 0.961 99 R CA -0.932 55.356 56.100 0.313 0.000 0.881 99 R CB 0.949 31.362 30.300 0.189 0.000 1.159 99 R HN 0.373 nan 8.270 nan 0.000 0.450 100 L N 4.321 125.422 121.223 -0.204 0.000 2.369 100 L HA 0.176 4.520 4.340 0.007 0.000 0.279 100 L C 0.408 177.225 176.870 -0.088 0.000 1.108 100 L CA 0.716 55.309 54.840 -0.412 0.000 0.852 100 L CB 1.008 42.437 42.059 -1.051 0.000 1.169 100 L HN 0.761 nan 8.230 nan 0.000 0.452 101 E N 4.811 125.058 120.200 0.078 0.000 2.340 101 E HA 0.130 4.485 4.350 0.007 0.000 0.198 101 E C -0.660 176.071 176.600 0.217 0.000 0.961 101 E CA 0.458 56.936 56.400 0.131 0.000 0.905 101 E CB 0.666 30.458 29.700 0.153 0.000 0.884 101 E HN 0.492 nan 8.360 nan 0.000 0.491 102 F N 0.052 120.019 119.950 0.028 0.000 2.669 102 F HA 0.324 4.856 4.527 0.008 0.000 0.315 102 F C -1.908 173.934 175.800 0.068 0.000 1.109 102 F CA -0.809 57.218 58.000 0.045 0.000 1.028 102 F CB 1.246 40.280 39.000 0.057 0.000 1.287 102 F HN -0.372 nan 8.300 nan 0.000 0.452 103 V N 4.959 124.458 119.914 -0.692 0.000 2.686 103 V HA 0.420 4.545 4.120 0.007 0.000 0.306 103 V C -1.600 174.063 176.094 -0.717 0.000 1.065 103 V CA -0.660 61.375 62.300 -0.442 0.000 0.894 103 V CB 1.945 33.698 31.823 -0.118 0.000 1.004 103 V HN 0.700 nan 8.190 nan 0.000 0.424 104 D N 2.872 123.004 120.400 -0.446 0.000 2.505 104 D HA 0.301 4.945 4.640 0.007 0.000 0.250 104 D C 0.091 176.256 176.300 -0.225 0.000 1.164 104 D CA -0.289 53.544 54.000 -0.278 0.000 0.870 104 D CB 2.072 42.819 40.800 -0.089 0.000 1.160 104 D HN 0.517 nan 8.370 nan 0.000 0.549 105 D N 2.291 122.606 120.400 -0.142 0.000 2.183 105 D HA -0.112 4.532 4.640 0.007 0.000 0.203 105 D C 0.906 176.985 176.300 -0.368 0.000 0.969 105 D CA 0.705 54.604 54.000 -0.169 0.000 0.842 105 D CB 0.526 41.340 40.800 0.024 0.000 0.957 105 D HN 0.480 nan 8.370 nan 0.000 0.484 106 D N 0.168 120.392 120.400 -0.293 0.000 2.097 106 D HA -0.103 4.541 4.640 0.007 0.000 0.197 106 D C 1.526 177.511 176.300 -0.525 0.000 0.984 106 D CA 1.081 54.846 54.000 -0.390 0.000 0.826 106 D CB -0.347 40.210 40.800 -0.405 0.000 0.973 106 D HN 0.409 nan 8.370 nan 0.000 0.460 107 H N -0.470 118.428 119.070 -0.286 0.000 2.539 107 H HA 0.332 4.892 4.556 0.008 0.000 0.269 107 H C -0.129 174.900 175.328 -0.497 0.000 0.980 107 H CA -0.086 55.785 56.048 -0.294 0.000 1.152 107 H CB 0.269 29.933 29.762 -0.164 0.000 1.407 107 H HN -0.096 nan 8.280 nan 0.000 0.564 108 R N 0.118 120.167 120.500 -0.753 0.000 3.209 108 R HA -0.117 4.227 4.340 0.007 0.000 0.252 108 R C -1.325 174.499 176.300 -0.792 0.000 0.958 108 R CA 0.165 55.394 56.100 -1.452 0.000 0.651 108 R CB -2.177 27.467 30.300 -1.093 0.000 1.142 108 R HN 0.060 nan 8.270 nan 0.000 0.441 109 V N 1.602 121.229 119.914 -0.478 0.000 2.604 109 V HA 0.650 4.774 4.120 0.007 0.000 0.305 109 V C 0.030 176.279 176.094 0.259 0.000 1.043 109 V CA -0.801 61.438 62.300 -0.101 0.000 0.888 109 V CB 2.172 33.750 31.823 -0.409 0.000 0.995 109 V HN 0.319 nan 8.190 nan 0.000 0.429 110 L N 3.473 124.921 121.223 0.375 0.000 2.431 110 L HA 0.836 5.181 4.340 0.007 0.000 0.266 110 L C -0.555 176.534 176.870 0.365 0.000 0.978 110 L CA 0.084 55.155 54.840 0.386 0.000 0.822 110 L CB 2.276 44.546 42.059 0.353 0.000 1.310 110 L HN 0.711 nan 8.230 nan 0.000 0.409 111 S N 3.595 119.519 115.700 0.374 0.000 2.526 111 S HA 0.829 5.303 4.470 0.007 0.000 0.293 111 S C -1.039 173.776 174.600 0.358 0.000 1.092 111 S CA -0.487 57.894 58.200 0.301 0.000 0.980 111 S CB 1.181 64.513 63.200 0.219 0.000 1.048 111 S HN 0.529 nan 8.310 nan 0.000 0.483 112 F N 2.508 122.586 119.950 0.212 0.000 2.643 112 F HA 0.871 5.403 4.527 0.008 0.000 0.314 112 F C -0.804 175.119 175.800 0.204 0.000 1.096 112 F CA -1.164 56.975 58.000 0.231 0.000 0.953 112 F CB 1.229 40.464 39.000 0.391 0.000 1.345 112 F HN 0.726 nan 8.300 nan 0.000 0.468 113 R N 1.264 121.949 120.500 0.308 0.000 2.771 113 R HA 0.785 5.129 4.340 0.007 0.000 0.274 113 R C -2.116 174.388 176.300 0.341 0.000 0.987 113 R CA -1.103 55.094 56.100 0.162 0.000 0.908 113 R CB 1.793 32.152 30.300 0.098 0.000 1.213 113 R HN 0.601 nan 8.270 nan 0.000 0.468 114 V N 2.659 122.735 119.914 0.271 0.000 2.614 114 V HA 0.064 4.188 4.120 0.007 0.000 0.291 114 V C 1.177 177.385 176.094 0.190 0.000 1.049 114 V CA 0.003 62.444 62.300 0.236 0.000 1.038 114 V CB 1.435 33.319 31.823 0.102 0.000 0.980 114 V HN 0.777 nan 8.190 nan 0.000 0.481 115 V N 1.402 121.433 119.914 0.196 0.000 3.612 115 V HA 0.748 4.872 4.120 0.007 0.000 0.268 115 V C 0.621 176.817 176.094 0.171 0.000 1.365 115 V CA 0.763 63.163 62.300 0.167 0.000 1.044 115 V CB 0.149 32.061 31.823 0.149 0.000 0.820 115 V HN 0.968 nan 8.190 nan 0.000 0.444 116 G N -1.720 107.211 108.800 0.217 0.000 2.559 116 G HA2 0.703 4.667 3.960 0.007 0.000 0.291 116 G HA3 0.703 4.667 3.960 0.007 0.000 0.291 116 G C -0.374 174.710 174.900 0.306 0.000 1.424 116 G CA 0.079 45.305 45.100 0.209 0.000 0.786 116 G HN 1.495 nan 8.290 nan 0.000 0.485 117 G N -1.139 107.723 108.800 0.102 0.000 2.392 117 G HA2 0.266 4.231 3.960 0.007 0.000 0.677 117 G HA3 0.266 4.231 3.960 0.007 0.000 0.677 117 G C -0.895 173.757 174.900 -0.414 0.000 1.334 117 G CA -0.598 44.501 45.100 -0.002 0.000 0.961 117 G HN 0.695 nan 8.290 nan 0.000 0.616 118 E N 1.647 121.707 120.200 -0.234 0.000 2.052 118 E HA 0.419 4.773 4.350 0.007 0.000 0.283 118 E C -0.065 176.422 176.600 -0.189 0.000 1.071 118 E CA -0.368 55.876 56.400 -0.260 0.000 0.851 118 E CB 0.343 29.983 29.700 -0.101 0.000 1.066 118 E HN 0.615 nan 8.360 nan 0.000 0.396 119 H N 1.342 120.421 119.070 0.016 0.000 3.086 119 H HA 0.218 4.779 4.556 0.008 0.000 0.353 119 H C 0.207 175.545 175.328 0.017 0.000 1.134 119 H CA -0.878 55.179 56.048 0.015 0.000 1.248 119 H CB 1.113 30.890 29.762 0.025 0.000 1.878 119 H HN 0.363 nan 8.280 nan 0.000 0.527 120 R N 1.919 122.501 120.500 0.137 0.000 2.075 120 R HA 0.081 4.426 4.340 0.007 0.000 0.232 120 R C -0.029 176.348 176.300 0.128 0.000 1.126 120 R CA 0.633 56.783 56.100 0.083 0.000 0.963 120 R CB 0.133 30.443 30.300 0.017 0.000 0.858 120 R HN 0.564 nan 8.270 nan 0.000 0.435 121 L N 3.090 124.404 121.223 0.153 0.000 2.278 121 L HA 0.228 4.573 4.340 0.007 0.000 0.287 121 L C -0.314 176.660 176.870 0.173 0.000 1.072 121 L CA -0.428 54.498 54.840 0.144 0.000 0.819 121 L CB 1.227 43.364 42.059 0.130 0.000 1.176 121 L HN 0.055 nan 8.230 nan 0.000 0.435 122 K N 3.065 123.574 120.400 0.181 0.000 2.118 122 K HA 0.312 4.636 4.320 0.007 0.000 0.254 122 K C 0.227 176.914 176.600 0.144 0.000 0.961 122 K CA -0.750 55.657 56.287 0.200 0.000 0.876 122 K CB 1.161 33.771 32.500 0.183 0.000 1.077 122 K HN 0.458 nan 8.250 nan 0.000 0.440 123 N N 0.833 119.615 118.700 0.135 0.000 2.754 123 N HA -0.254 4.490 4.740 0.007 0.000 0.248 123 N C -0.692 174.877 175.510 0.099 0.000 1.093 123 N CA 0.612 53.728 53.050 0.109 0.000 0.699 123 N CB -1.837 36.703 38.487 0.089 0.000 1.016 123 N HN 0.615 nan 8.380 nan 0.000 0.552 124 Y N 1.434 121.721 120.300 -0.022 0.000 2.620 124 Y HA 0.126 4.679 4.550 0.005 0.000 0.330 124 Y C 0.640 176.495 175.900 -0.075 0.000 1.186 124 Y CA 0.664 58.742 58.100 -0.037 0.000 1.467 124 Y CB 0.532 38.948 38.460 -0.072 0.000 1.262 124 Y HN -0.014 nan 8.280 nan 0.000 0.550 125 K N 4.092 124.137 120.400 -0.592 0.000 2.464 125 K HA 0.596 4.920 4.320 0.007 0.000 0.253 125 K C -1.316 174.868 176.600 -0.693 0.000 0.933 125 K CA -0.995 55.002 56.287 -0.482 0.000 0.801 125 K CB 2.058 34.422 32.500 -0.228 0.000 1.271 125 K HN 0.619 nan 8.250 nan 0.000 0.430 126 S N -0.063 115.272 115.700 -0.608 0.000 2.556 126 S HA 0.661 5.135 4.470 0.007 0.000 0.271 126 S C -1.202 173.332 174.600 -0.111 0.000 1.135 126 S CA -0.718 57.279 58.200 -0.338 0.000 0.858 126 S CB 1.701 64.766 63.200 -0.224 0.000 1.114 126 S HN 0.210 nan 8.310 nan 0.000 0.468 127 V N 1.981 121.928 119.914 0.054 0.000 2.588 127 V HA 0.691 4.816 4.120 0.007 0.000 0.304 127 V C -0.432 175.826 176.094 0.274 0.000 1.042 127 V CA -0.407 61.964 62.300 0.117 0.000 0.877 127 V CB 1.914 33.722 31.823 -0.023 0.000 0.996 127 V HN 1.057 nan 8.190 nan 0.000 0.425 128 T N 3.227 117.954 114.554 0.288 0.000 2.824 128 T HA 0.626 4.980 4.350 0.007 0.000 0.282 128 T C -0.250 174.624 174.700 0.290 0.000 0.993 128 T CA -0.553 61.752 62.100 0.341 0.000 0.967 128 T CB 1.610 70.662 68.868 0.306 0.000 0.960 128 T HN 0.859 nan 8.240 nan 0.000 0.441 129 S N 1.349 117.239 115.700 0.316 0.000 2.536 129 S HA 0.806 5.280 4.470 0.007 0.000 0.298 129 S C -0.833 173.861 174.600 0.157 0.000 1.083 129 S CA -0.793 57.517 58.200 0.185 0.000 0.995 129 S CB 1.535 64.869 63.200 0.224 0.000 1.058 129 S HN 0.427 nan 8.310 nan 0.000 0.488 130 V N 3.118 123.077 119.914 0.074 0.000 2.407 130 V HA 0.508 4.633 4.120 0.007 0.000 0.291 130 V C -0.860 175.232 176.094 -0.004 0.000 1.018 130 V CA -0.711 61.635 62.300 0.076 0.000 0.842 130 V CB 1.179 33.088 31.823 0.144 0.000 0.996 130 V HN 0.939 nan 8.190 nan 0.000 0.426 131 N N 3.756 122.478 118.700 0.037 0.000 2.399 131 N HA 0.356 5.100 4.740 0.007 0.000 0.280 131 N C -0.721 174.738 175.510 -0.085 0.000 1.008 131 N CA -0.523 52.508 53.050 -0.031 0.000 0.894 131 N CB 3.005 41.540 38.487 0.080 0.000 1.273 131 N HN 0.763 nan 8.380 nan 0.000 0.486 132 E N 2.022 122.067 120.200 -0.258 0.000 2.266 132 E HA 0.450 4.804 4.350 0.007 0.000 0.277 132 E C -1.186 175.052 176.600 -0.604 0.000 1.018 132 E CA -0.288 55.946 56.400 -0.278 0.000 0.840 132 E CB 0.834 30.420 29.700 -0.191 0.000 1.082 132 E HN 0.302 nan 8.360 nan 0.000 0.395 133 F N 2.287 121.954 119.950 -0.471 0.000 2.603 133 F HA 0.435 4.968 4.527 0.009 0.000 0.317 133 F C -0.600 174.934 175.800 -0.443 0.000 1.066 133 F CA -0.950 56.709 58.000 -0.568 0.000 0.941 133 F CB 1.553 39.906 39.000 -1.080 0.000 1.291 133 F HN 0.284 nan 8.300 nan 0.000 0.472 134 L N 2.727 123.950 121.223 -0.001 0.000 2.325 134 L HA 0.455 4.800 4.340 0.007 0.000 0.281 134 L C -0.913 176.094 176.870 0.230 0.000 1.004 134 L CA -0.695 54.199 54.840 0.089 0.000 0.823 134 L CB 1.235 43.325 42.059 0.051 0.000 1.236 134 L HN 0.588 nan 8.230 nan 0.000 0.415 135 N N 4.280 123.173 118.700 0.322 0.000 2.402 135 N HA 0.068 4.813 4.740 0.007 0.000 0.252 135 N C 0.551 176.157 175.510 0.160 0.000 1.118 135 N CA 0.070 53.293 53.050 0.289 0.000 0.945 135 N CB 1.120 39.769 38.487 0.270 0.000 1.147 135 N HN 0.644 nan 8.380 nan 0.000 0.495 136 Q N 1.710 121.586 119.800 0.128 0.000 2.472 136 Q HA -0.043 4.301 4.340 0.007 0.000 0.208 136 Q C -0.178 175.860 176.000 0.064 0.000 0.958 136 Q CA 0.778 56.632 55.803 0.085 0.000 0.932 136 Q CB 0.444 29.226 28.738 0.074 0.000 1.007 136 Q HN 0.605 nan 8.270 nan 0.000 0.508 137 D N -0.673 119.765 120.400 0.064 0.000 2.327 137 D HA -0.045 4.599 4.640 0.007 0.000 0.205 137 D C 1.685 178.008 176.300 0.038 0.000 0.989 137 D CA 0.862 54.887 54.000 0.043 0.000 0.873 137 D CB 0.388 41.207 40.800 0.032 0.000 0.955 137 D HN 0.184 nan 8.370 nan 0.000 0.515 138 S N -1.766 113.965 115.700 0.052 0.000 2.549 138 S HA 0.349 4.823 4.470 0.007 0.000 0.225 138 S C 1.790 176.423 174.600 0.054 0.000 1.039 138 S CA 0.552 58.779 58.200 0.045 0.000 0.942 138 S CB 0.949 64.173 63.200 0.040 0.000 0.881 138 S HN 0.189 nan 8.310 nan 0.000 0.503 139 G N 1.489 110.331 108.800 0.070 0.000 2.179 139 G HA2 -0.249 3.715 3.960 0.007 0.000 0.260 139 G HA3 -0.249 3.715 3.960 0.007 0.000 0.260 139 G C -0.104 174.844 174.900 0.080 0.000 0.977 139 G CA 0.385 45.524 45.100 0.066 0.000 0.641 139 G HN 0.594 nan 8.290 nan 0.000 0.533 140 K N 0.372 120.837 120.400 0.108 0.000 2.110 140 K HA 0.619 4.943 4.320 0.007 0.000 0.263 140 K C 0.799 177.515 176.600 0.193 0.000 0.975 140 K CA -0.325 56.040 56.287 0.130 0.000 0.895 140 K CB 2.498 35.073 32.500 0.125 0.000 1.060 140 K HN 0.496 nan 8.250 nan 0.000 0.448 141 V N 0.282 120.293 119.914 0.162 0.000 2.904 141 V HA 0.508 4.632 4.120 0.007 0.000 0.305 141 V C -0.615 175.641 176.094 0.270 0.000 1.067 141 V CA -0.282 62.109 62.300 0.152 0.000 1.044 141 V CB 0.091 31.950 31.823 0.061 0.000 1.050 141 V HN 0.843 nan 8.190 nan 0.000 0.475 142 Y N 0.056 120.425 120.300 0.115 0.000 2.728 142 Y HA 0.886 5.439 4.550 0.005 0.000 0.330 142 Y C -0.485 175.478 175.900 0.105 0.000 1.234 142 Y CA -1.042 57.099 58.100 0.068 0.000 1.070 142 Y CB 1.193 39.636 38.460 -0.028 0.000 1.300 142 Y HN 0.622 nan 8.280 nan 0.000 0.467 143 T N 1.480 116.147 114.554 0.188 0.000 2.876 143 T HA 0.630 4.984 4.350 0.007 0.000 0.289 143 T C -1.449 173.381 174.700 0.216 0.000 1.014 143 T CA -0.688 61.495 62.100 0.139 0.000 0.986 143 T CB 1.797 70.724 68.868 0.098 0.000 1.021 143 T HN 0.589 nan 8.240 nan 0.000 0.458 144 V N 3.186 123.247 119.914 0.245 0.000 2.409 144 V HA 0.445 4.569 4.120 0.007 0.000 0.291 144 V C -0.192 175.993 176.094 0.152 0.000 1.020 144 V CA -0.727 61.683 62.300 0.183 0.000 0.848 144 V CB 1.683 33.613 31.823 0.177 0.000 0.990 144 V HN 0.711 nan 8.190 nan 0.000 0.430 145 V N 6.727 126.705 119.914 0.107 0.000 2.439 145 V HA 0.479 4.604 4.120 0.007 0.000 0.282 145 V C -0.086 176.056 176.094 0.080 0.000 1.039 145 V CA -0.443 61.920 62.300 0.105 0.000 0.913 145 V CB 1.535 33.416 31.823 0.095 0.000 0.983 145 V HN 0.614 nan 8.190 nan 0.000 0.460 146 L N 4.450 125.719 121.223 0.076 0.000 2.329 146 L HA 0.682 5.027 4.340 0.007 0.000 0.279 146 L C -0.227 176.666 176.870 0.039 0.000 1.014 146 L CA -0.336 54.481 54.840 -0.038 0.000 0.814 146 L CB 1.896 43.806 42.059 -0.249 0.000 1.257 146 L HN 0.687 nan 8.230 nan 0.000 0.424 147 E N 2.208 122.431 120.200 0.038 0.000 2.241 147 E HA 0.438 4.792 4.350 0.007 0.000 0.263 147 E C -1.240 175.439 176.600 0.133 0.000 0.882 147 E CA -0.463 56.039 56.400 0.171 0.000 0.769 147 E CB 1.775 31.606 29.700 0.218 0.000 1.185 147 E HN 0.631 nan 8.360 nan 0.000 0.415 148 S N 3.197 119.021 115.700 0.207 0.000 2.578 148 S HA 0.717 5.191 4.470 0.007 0.000 0.301 148 S C -0.792 173.851 174.600 0.071 0.000 1.091 148 S CA -0.690 57.566 58.200 0.094 0.000 1.032 148 S CB 0.823 64.124 63.200 0.169 0.000 1.064 148 S HN 0.549 nan 8.310 nan 0.000 0.508 149 Y N -1.583 118.655 120.300 -0.104 0.000 2.615 149 Y HA 0.847 5.402 4.550 0.007 0.000 0.341 149 Y C -0.936 174.800 175.900 -0.273 0.000 1.089 149 Y CA -1.035 56.891 58.100 -0.290 0.000 1.049 149 Y CB 1.234 39.483 38.460 -0.351 0.000 1.296 149 Y HN 0.623 nan 8.280 nan 0.000 0.470 150 T N 2.371 116.838 114.554 -0.144 0.000 2.893 150 T HA 0.660 5.014 4.350 0.007 0.000 0.293 150 T C -1.716 172.986 174.700 0.004 0.000 1.027 150 T CA -0.734 61.319 62.100 -0.079 0.000 0.988 150 T CB 1.746 70.565 68.868 -0.080 0.000 1.043 150 T HN 0.826 nan 8.240 nan 0.000 0.461 151 V N 1.877 121.865 119.914 0.123 0.000 3.048 151 V HA 0.410 4.535 4.120 0.007 0.000 0.303 151 V C -1.517 174.654 176.094 0.127 0.000 1.214 151 V CA -0.936 61.457 62.300 0.155 0.000 0.984 151 V CB 2.423 34.412 31.823 0.276 0.000 1.054 151 V HN 0.890 nan 8.190 nan 0.000 0.430 152 D N 3.999 124.469 120.400 0.115 0.000 2.414 152 D HA 0.342 4.987 4.640 0.007 0.000 0.242 152 D C 0.098 176.457 176.300 0.099 0.000 1.129 152 D CA 0.554 54.611 54.000 0.095 0.000 0.885 152 D CB 0.926 41.780 40.800 0.091 0.000 1.198 152 D HN 0.470 nan 8.370 nan 0.000 0.437 153 I N 3.924 124.542 120.570 0.079 0.000 2.379 153 I HA 0.150 4.324 4.170 0.007 0.000 0.290 153 I C -1.887 174.264 176.117 0.058 0.000 1.063 153 I CA -1.715 59.627 61.300 0.071 0.000 1.351 153 I CB 0.646 38.680 38.000 0.058 0.000 1.410 153 I HN 0.075 nan 8.210 nan 0.000 0.505 154 P HA 0.051 nan 4.420 nan 0.000 0.269 154 P C -0.588 176.726 177.300 0.025 0.000 1.215 154 P CA -0.352 62.770 63.100 0.038 0.000 0.780 154 P CB 0.432 32.147 31.700 0.025 0.000 0.898 155 E N 1.100 121.312 120.200 0.020 0.000 2.376 155 E HA 0.253 4.607 4.350 0.007 0.000 0.266 155 E C 1.441 178.043 176.600 0.004 0.000 1.009 155 E CA 1.005 57.413 56.400 0.013 0.000 0.902 155 E CB 0.102 29.809 29.700 0.012 0.000 0.972 155 E HN 0.798 nan 8.360 nan 0.000 0.439 156 G N 3.454 112.256 108.800 0.003 0.000 2.234 156 G HA2 -0.248 3.716 3.960 0.007 0.000 0.235 156 G HA3 -0.248 3.716 3.960 0.007 0.000 0.235 156 G C 0.400 175.296 174.900 -0.006 0.000 0.997 156 G CA -0.083 45.015 45.100 -0.004 0.000 0.623 156 G HN 0.474 nan 8.290 nan 0.000 0.514 157 N N 1.207 119.906 118.700 -0.000 0.000 2.495 157 N HA 0.617 5.361 4.740 0.007 0.000 0.280 157 N C 0.547 176.065 175.510 0.014 0.000 1.168 157 N CA 0.534 53.585 53.050 0.002 0.000 0.978 157 N CB 1.244 39.736 38.487 0.008 0.000 1.191 157 N HN 0.534 nan 8.380 nan 0.000 0.497 158 T N -3.082 111.482 114.554 0.017 0.000 2.927 158 T HA 0.254 4.608 4.350 0.007 0.000 0.281 158 T C 0.977 175.699 174.700 0.037 0.000 0.998 158 T CA -0.662 61.452 62.100 0.024 0.000 1.019 158 T CB 1.496 70.376 68.868 0.021 0.000 1.061 158 T HN 0.558 nan 8.240 nan 0.000 0.518 159 E N 0.516 120.737 120.200 0.036 0.000 2.072 159 E HA -0.208 4.147 4.350 0.007 0.000 0.191 159 E C 2.008 178.638 176.600 0.051 0.000 0.985 159 E CA 1.436 57.862 56.400 0.043 0.000 0.801 159 E CB -0.037 29.681 29.700 0.031 0.000 0.750 159 E HN 0.870 nan 8.360 nan 0.000 0.452 160 E N 0.372 120.596 120.200 0.041 0.000 2.077 160 E HA -0.235 4.119 4.350 0.007 0.000 0.193 160 E C 1.369 178.006 176.600 0.062 0.000 0.989 160 E CA 1.419 57.845 56.400 0.044 0.000 0.800 160 E CB -0.261 29.459 29.700 0.033 0.000 0.746 160 E HN 0.247 nan 8.360 nan 0.000 0.452 161 D N 0.848 121.283 120.400 0.058 0.000 2.149 161 D HA -0.060 4.585 4.640 0.007 0.000 0.201 161 D C 1.974 178.340 176.300 0.110 0.000 0.972 161 D CA 1.679 55.721 54.000 0.068 0.000 0.835 161 D CB -0.361 40.461 40.800 0.036 0.000 0.966 161 D HN 0.210 nan 8.370 nan 0.000 0.476 162 T N 0.829 115.448 114.554 0.108 0.000 2.708 162 T HA -0.162 4.192 4.350 0.007 0.000 0.266 162 T C 1.869 176.695 174.700 0.209 0.000 1.037 162 T CA 1.225 63.422 62.100 0.161 0.000 1.146 162 T CB -0.014 68.934 68.868 0.133 0.000 0.865 162 T HN 0.145 nan 8.240 nan 0.000 0.435 163 K N 0.602 121.104 120.400 0.171 0.000 2.057 163 K HA -0.011 4.313 4.320 0.007 0.000 0.207 163 K C 2.414 179.119 176.600 0.175 0.000 1.049 163 K CA 1.180 57.586 56.287 0.198 0.000 0.931 163 K CB -0.238 32.333 32.500 0.118 0.000 0.714 163 K HN 0.277 nan 8.250 nan 0.000 0.440 164 M N -0.015 119.671 119.600 0.142 0.000 2.117 164 M HA -0.161 4.324 4.480 0.007 0.000 0.262 164 M C 1.881 178.269 176.300 0.147 0.000 1.065 164 M CA 1.502 56.876 55.300 0.124 0.000 1.114 164 M CB -0.154 32.509 32.600 0.105 0.000 1.361 164 M HN 0.225 nan 8.290 nan 0.000 0.408 165 F N 0.241 120.209 119.950 0.029 0.000 2.084 165 F HA -0.153 4.376 4.527 0.004 0.000 0.296 165 F C 1.820 177.615 175.800 -0.009 0.000 1.111 165 F CA 1.743 59.745 58.000 0.002 0.000 1.224 165 F CB -0.726 38.263 39.000 -0.019 0.000 0.991 165 F HN -0.094 nan 8.300 nan 0.000 0.471 166 V N 0.609 120.426 119.914 -0.161 0.000 2.427 166 V HA -0.261 3.863 4.120 0.007 0.000 0.248 166 V C 2.085 178.021 176.094 -0.263 0.000 1.051 166 V CA 2.053 64.110 62.300 -0.405 0.000 1.048 166 V CB -0.829 30.730 31.823 -0.440 0.000 0.666 166 V HN 0.254 nan 8.190 nan 0.000 0.456 167 D N 0.208 120.615 120.400 0.011 0.000 2.133 167 D HA -0.158 4.487 4.640 0.007 0.000 0.195 167 D C 2.303 178.611 176.300 0.014 0.000 0.997 167 D CA 1.980 56.045 54.000 0.109 0.000 0.840 167 D CB -0.414 40.465 40.800 0.132 0.000 0.947 167 D HN 0.395 nan 8.370 nan 0.000 0.452 168 T N 0.132 114.659 114.554 -0.045 0.000 2.737 168 T HA -0.083 4.271 4.350 0.007 0.000 0.265 168 T C 2.236 176.897 174.700 -0.065 0.000 1.038 168 T CA 0.835 62.912 62.100 -0.038 0.000 1.144 168 T CB -0.332 68.522 68.868 -0.023 0.000 0.866 168 T HN -0.030 nan 8.240 nan 0.000 0.434 169 V N 1.286 121.076 119.914 -0.207 0.000 2.295 169 V HA -0.145 3.979 4.120 0.007 0.000 0.246 169 V C 2.674 178.755 176.094 -0.022 0.000 1.049 169 V CA 1.318 63.537 62.300 -0.134 0.000 1.024 169 V CB -0.739 30.873 31.823 -0.350 0.000 0.648 169 V HN 0.302 nan 8.190 nan 0.000 0.447 170 V N 0.109 119.997 119.914 -0.045 0.000 2.343 170 V HA -0.282 3.843 4.120 0.007 0.000 0.247 170 V C 2.484 178.635 176.094 0.095 0.000 1.051 170 V CA 2.371 64.707 62.300 0.060 0.000 1.036 170 V CB -0.681 31.209 31.823 0.112 0.000 0.654 170 V HN 0.540 nan 8.190 nan 0.000 0.451 171 K N 0.407 120.852 120.400 0.076 0.000 2.057 171 K HA -0.101 4.223 4.320 0.007 0.000 0.206 171 K C 1.921 178.575 176.600 0.089 0.000 1.050 171 K CA 1.569 57.903 56.287 0.079 0.000 0.935 171 K CB -0.571 31.965 32.500 0.060 0.000 0.715 171 K HN 0.394 nan 8.250 nan 0.000 0.439 172 L N 0.789 122.067 121.223 0.092 0.000 2.042 172 L HA -0.236 4.109 4.340 0.007 0.000 0.210 172 L C 1.908 178.909 176.870 0.219 0.000 1.076 172 L CA 1.353 56.274 54.840 0.134 0.000 0.749 172 L CB -0.577 41.538 42.059 0.093 0.000 0.893 172 L HN 0.284 nan 8.230 nan 0.000 0.432 173 N N -0.090 118.717 118.700 0.178 0.000 2.188 173 N HA -0.106 4.638 4.740 0.007 0.000 0.184 173 N C 1.910 177.493 175.510 0.122 0.000 1.018 173 N CA 1.103 54.220 53.050 0.113 0.000 0.858 173 N CB -0.262 38.292 38.487 0.112 0.000 0.989 173 N HN 0.294 nan 8.380 nan 0.000 0.426 174 L N 0.945 122.243 121.223 0.126 0.000 2.141 174 L HA -0.125 4.220 4.340 0.007 0.000 0.209 174 L C 2.188 179.108 176.870 0.083 0.000 1.094 174 L CA 0.961 55.864 54.840 0.105 0.000 0.763 174 L CB -0.345 41.773 42.059 0.098 0.000 0.908 174 L HN 0.199 nan 8.230 nan 0.000 0.437 175 Q N -0.050 119.805 119.800 0.090 0.000 2.119 175 Q HA -0.225 4.119 4.340 0.007 0.000 0.201 175 Q C 2.197 178.243 176.000 0.076 0.000 0.972 175 Q CA 1.281 57.133 55.803 0.081 0.000 0.847 175 Q CB -0.010 28.780 28.738 0.086 0.000 0.903 175 Q HN 0.372 nan 8.270 nan 0.000 0.433 176 K N 0.682 121.126 120.400 0.074 0.000 2.103 176 K HA -0.140 4.185 4.320 0.007 0.000 0.204 176 K C 2.035 178.647 176.600 0.019 0.000 1.052 176 K CA 0.516 56.805 56.287 0.004 0.000 0.945 176 K CB -0.002 32.365 32.500 -0.222 0.000 0.722 176 K HN 0.097 nan 8.250 nan 0.000 0.443 177 L N 0.864 122.122 121.223 0.058 0.000 2.046 177 L HA -0.053 4.291 4.340 0.007 0.000 0.208 177 L C 2.061 178.945 176.870 0.023 0.000 1.077 177 L CA 2.290 57.159 54.840 0.047 0.000 0.747 177 L CB -0.966 41.104 42.059 0.017 0.000 0.896 177 L HN 0.243 nan 8.230 nan 0.000 0.432 178 G N -0.947 107.875 108.800 0.036 0.000 2.446 178 G HA2 -0.216 3.748 3.960 0.007 0.000 0.217 178 G HA3 -0.216 3.748 3.960 0.007 0.000 0.217 178 G C 1.524 176.447 174.900 0.037 0.000 1.168 178 G CA 1.129 46.252 45.100 0.040 0.000 0.771 178 G HN 0.337 nan 8.290 nan 0.000 0.551 179 V N 1.579 121.513 119.914 0.034 0.000 2.343 179 V HA -0.151 3.973 4.120 0.007 0.000 0.247 179 V C 3.336 179.436 176.094 0.010 0.000 1.051 179 V CA 2.092 64.408 62.300 0.026 0.000 1.036 179 V CB -0.897 30.940 31.823 0.024 0.000 0.654 179 V HN 0.491 nan 8.190 nan 0.000 0.451 180 A N -0.057 122.764 122.820 0.001 0.000 1.902 180 A HA -0.102 4.222 4.320 0.007 0.000 0.217 180 A C 2.381 179.952 177.584 -0.022 0.000 1.181 180 A CA 2.081 54.106 52.037 -0.020 0.000 0.623 180 A CB -0.747 18.240 19.000 -0.021 0.000 0.818 180 A HN 0.581 nan 8.150 nan 0.000 0.443 181 A N -0.593 122.223 122.820 -0.007 0.000 2.014 181 A HA -0.003 4.321 4.320 0.007 0.000 0.218 181 A C 2.270 179.865 177.584 0.018 0.000 1.163 181 A CA 2.168 54.205 52.037 0.000 0.000 0.652 181 A CB -0.939 18.068 19.000 0.013 0.000 0.808 181 A HN 0.742 nan 8.150 nan 0.000 0.449 182 T N -3.747 110.824 114.554 0.028 0.000 3.065 182 T HA 0.114 4.468 4.350 0.007 0.000 0.252 182 T C 1.274 175.988 174.700 0.024 0.000 1.099 182 T CA 1.305 63.429 62.100 0.041 0.000 1.063 182 T CB -0.006 68.898 68.868 0.061 0.000 0.948 182 T HN 0.762 nan 8.240 nan 0.000 0.506 183 S N -0.608 115.098 115.700 0.010 0.000 2.700 183 S HA 0.664 5.138 4.470 0.007 0.000 0.272 183 S C 0.379 174.974 174.600 -0.008 0.000 1.052 183 S CA -0.112 58.090 58.200 0.004 0.000 1.317 183 S CB 0.109 63.314 63.200 0.008 0.000 1.212 183 S HN 0.698 nan 8.310 nan 0.000 0.675 184 A N 2.767 125.572 122.820 -0.024 0.000 2.311 184 A HA 0.869 5.194 4.320 0.007 0.000 0.334 184 A C -2.667 174.878 177.584 -0.065 0.000 1.139 184 A CA -1.804 50.206 52.037 -0.045 0.000 0.830 184 A CB 0.050 19.010 19.000 -0.067 0.000 1.234 184 A HN 0.335 nan 8.150 nan 0.000 0.483 185 P HA 0.212 nan 4.420 nan 0.000 0.272 185 P C -0.165 177.032 177.300 -0.171 0.000 1.223 185 P CA 0.122 63.181 63.100 -0.068 0.000 0.784 185 P CB 0.366 32.065 31.700 -0.002 0.000 0.923 186 M N 1.360 120.901 119.600 -0.099 0.000 2.103 186 M HA 0.187 4.672 4.480 0.007 0.000 0.291 186 M C 0.828 177.086 176.300 -0.071 0.000 1.216 186 M CA 0.377 55.607 55.300 -0.116 0.000 1.132 186 M CB 0.109 32.691 32.600 -0.029 0.000 1.396 186 M HN 0.459 nan 8.290 nan 0.000 0.479 187 H N -1.439 117.624 119.070 -0.011 0.000 2.869 187 H HA 0.384 4.945 4.556 0.008 0.000 0.342 187 H C -0.896 174.424 175.328 -0.014 0.000 1.250 187 H CA -0.901 55.140 56.048 -0.013 0.000 1.217 187 H CB 1.629 31.381 29.762 -0.016 0.000 1.917 187 H HN 0.726 nan 8.280 nan 0.000 0.586 188 D N 0.000 120.473 120.400 0.121 0.000 6.856 188 D HA 0.000 4.644 4.640 0.007 0.000 0.175 188 D CA 0.000 54.028 54.000 0.046 0.000 0.868 188 D CB 0.000 40.823 40.800 0.039 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683