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 1hdm_1_B DATA FIRST_RESID 3 DATA SEQUENCE FVAHVESTcL LDDAGTPKDF TYcISFNKDL LTcWDPEENK MAPCNSLANV DATA SEQUENCE LSQHLNQKDT LMQRLNGLQN cATHTQPFWG SLTNRTRPPS VQVAKTTPFN DATA SEQUENCE TREPVMLAcY VWGFYPAEVT ITWRKNGKLV MHSSAHKTAQ PNGDWTYQTL DATA SEQUENCE SHLALTPSYG DTYTcVVEHI GAPEPILRDW TPG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.629 175.800 -0.286 0.000 0.967 3 F CA 0.000 57.865 58.000 -0.226 0.000 1.383 3 F CB 0.000 38.761 39.000 -0.398 0.000 1.145 4 V N 0.887 120.705 119.914 -0.159 0.000 2.823 4 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 4 V C -0.718 175.185 176.094 -0.318 0.000 1.072 4 V CA -0.745 61.442 62.300 -0.188 0.000 0.937 4 V CB 1.700 33.466 31.823 -0.095 0.000 1.013 4 V HN 1.041 nan 8.190 nan 0.000 0.430 5 A N 2.329 125.019 122.820 -0.218 0.000 2.498 5 A HA 0.946 5.265 4.320 -0.000 0.000 0.298 5 A C -1.417 176.134 177.584 -0.056 0.000 1.075 5 A CA -0.484 51.513 52.037 -0.067 0.000 0.714 5 A CB 1.555 20.576 19.000 0.034 0.000 1.299 5 A HN 0.967 nan 8.150 nan 0.000 0.407 6 H N -1.081 117.969 119.070 -0.033 0.000 2.797 6 H HA 0.726 5.282 4.556 -0.000 0.000 0.372 6 H C -1.063 174.227 175.328 -0.064 0.000 1.168 6 H CA -0.809 55.213 56.048 -0.044 0.000 1.163 6 H CB 2.100 31.829 29.762 -0.055 0.000 1.778 6 H HN 0.357 nan 8.280 nan 0.000 0.551 7 V N 1.493 121.429 119.914 0.037 0.000 2.658 7 V HA 0.134 4.254 4.120 -0.000 0.000 0.259 7 V C -0.549 175.458 176.094 -0.144 0.000 0.933 7 V CA -0.557 61.666 62.300 -0.127 0.000 0.871 7 V CB 0.954 32.739 31.823 -0.064 0.000 1.062 7 V HN 0.743 nan 8.190 nan 0.000 0.479 8 E N 2.164 122.264 120.200 -0.167 0.000 2.175 8 E HA 0.683 5.033 4.350 -0.000 0.000 0.278 8 E C -0.595 175.919 176.600 -0.143 0.000 0.969 8 E CA -0.238 56.107 56.400 -0.092 0.000 0.796 8 E CB 1.450 31.137 29.700 -0.021 0.000 1.104 8 E HN 0.556 nan 8.360 nan 0.000 0.395 9 S N 2.372 118.066 115.700 -0.010 0.000 2.503 9 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 9 S C -0.680 173.966 174.600 0.077 0.000 1.087 9 S CA -0.854 57.391 58.200 0.075 0.000 1.042 9 S CB 1.747 65.095 63.200 0.246 0.000 1.043 9 S HN 0.658 nan 8.310 nan 0.000 0.489 10 T N -1.464 113.120 114.554 0.050 0.000 2.903 10 T HA 0.690 5.040 4.350 -0.000 0.000 0.299 10 T C -0.970 173.809 174.700 0.131 0.000 1.093 10 T CA -0.666 61.485 62.100 0.084 0.000 1.002 10 T CB 0.821 69.713 68.868 0.040 0.000 1.127 10 T HN 0.596 nan 8.240 nan 0.000 0.488 11 c N 3.100 121.790 118.600 0.150 0.000 2.364 11 c HA 0.682 5.252 4.570 -0.000 0.000 0.324 11 c C -0.534 173.608 174.090 0.087 0.000 1.234 11 c CA -0.829 55.580 56.329 0.132 0.000 1.417 11 c CB 0.378 42.940 42.510 0.087 0.000 2.101 11 c HN 0.952 nan 8.230 nan 0.000 0.466 12 L N 5.276 126.543 121.223 0.074 0.000 2.264 12 L HA 0.712 5.052 4.340 -0.000 0.000 0.287 12 L C -0.844 176.032 176.870 0.011 0.000 1.039 12 L CA 0.235 55.120 54.840 0.074 0.000 0.829 12 L CB 0.233 42.339 42.059 0.079 0.000 1.211 12 L HN 0.553 nan 8.230 nan 0.000 0.427 13 L N 4.007 125.222 121.223 -0.013 0.000 2.354 13 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 13 L C -0.212 176.739 176.870 0.135 0.000 1.005 13 L CA -0.802 53.970 54.840 -0.114 0.000 0.819 13 L CB 1.696 43.359 42.059 -0.660 0.000 1.311 13 L HN 0.574 nan 8.230 nan 0.000 0.423 14 D N -0.477 119.991 120.400 0.113 0.000 2.433 14 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 14 D C 0.415 176.903 176.300 0.314 0.000 1.226 14 D CA -0.287 53.823 54.000 0.184 0.000 1.015 14 D CB 0.608 41.470 40.800 0.103 0.000 1.091 14 D HN 0.490 nan 8.370 nan 0.000 0.527 15 D N -0.118 120.424 120.400 0.238 0.000 2.172 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 15 D C 1.644 178.104 176.300 0.267 0.000 0.999 15 D CA 2.188 56.328 54.000 0.233 0.000 0.856 15 D CB -0.468 40.407 40.800 0.125 0.000 0.934 15 D HN 0.581 nan 8.370 nan 0.000 0.453 16 A N -0.655 122.280 122.820 0.192 0.000 2.235 16 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 16 A C 1.740 179.414 177.584 0.149 0.000 1.172 16 A CA 1.238 53.365 52.037 0.150 0.000 0.786 16 A CB -0.260 18.790 19.000 0.083 0.000 0.804 16 A HN 0.291 nan 8.150 nan 0.000 0.479 17 G N -1.526 107.379 108.800 0.176 0.000 2.143 17 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.249 17 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.249 17 G C 0.307 175.103 174.900 -0.174 0.000 0.981 17 G CA 0.414 45.452 45.100 -0.104 0.000 0.665 17 G HN 0.574 nan 8.290 nan 0.000 0.528 18 T N 3.732 118.241 114.554 -0.075 0.000 2.761 18 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 18 T C -1.949 172.695 174.700 -0.092 0.000 0.934 18 T CA -0.583 61.478 62.100 -0.066 0.000 1.091 18 T CB 1.849 70.710 68.868 -0.012 0.000 0.896 18 T HN 0.196 nan 8.240 nan 0.000 0.515 19 P HA 0.269 nan 4.420 nan 0.000 0.271 19 P C 0.072 177.361 177.300 -0.018 0.000 1.233 19 P CA -0.318 62.733 63.100 -0.082 0.000 0.764 19 P CB 1.176 32.830 31.700 -0.076 0.000 0.825 20 K N 1.489 121.893 120.400 0.006 0.000 2.335 20 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 20 K C 0.140 176.779 176.600 0.064 0.000 1.058 20 K CA 0.747 57.055 56.287 0.035 0.000 0.988 20 K CB 0.340 32.864 32.500 0.040 0.000 0.880 20 K HN 0.484 nan 8.250 nan 0.000 0.513 21 D N -1.864 118.589 120.400 0.088 0.000 2.648 21 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 21 D C -1.777 174.646 176.300 0.204 0.000 1.244 21 D CA -0.695 53.384 54.000 0.131 0.000 0.772 21 D CB 0.952 41.805 40.800 0.088 0.000 1.379 21 D HN -0.156 nan 8.370 nan 0.000 0.428 22 F N 0.603 120.595 119.950 0.070 0.000 2.608 22 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 22 F C -1.660 174.220 175.800 0.133 0.000 1.103 22 F CA -0.141 57.907 58.000 0.079 0.000 0.954 22 F CB 2.198 41.233 39.000 0.058 0.000 1.267 22 F HN 0.197 nan 8.300 nan 0.000 0.444 23 T N 4.252 118.257 114.554 -0.915 0.000 2.909 23 T HA 0.432 4.782 4.350 -0.000 0.000 0.299 23 T C -2.318 171.989 174.700 -0.655 0.000 1.073 23 T CA -0.545 61.108 62.100 -0.745 0.000 0.999 23 T CB 1.572 70.285 68.868 -0.259 0.000 1.098 23 T HN 0.624 nan 8.240 nan 0.000 0.477 24 Y N 1.686 121.706 120.300 -0.466 0.000 2.359 24 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 24 Y C -1.175 174.713 175.900 -0.021 0.000 1.098 24 Y CA -0.804 57.194 58.100 -0.171 0.000 1.272 24 Y CB 0.475 38.891 38.460 -0.074 0.000 1.112 24 Y HN 0.792 nan 8.280 nan 0.000 0.481 25 c N 5.954 124.364 118.600 -0.316 0.000 2.614 25 c HA 0.713 5.283 4.570 -0.000 0.000 0.320 25 c C -0.690 173.255 174.090 -0.243 0.000 1.200 25 c CA -0.902 55.312 56.329 -0.191 0.000 1.700 25 c CB 1.174 43.620 42.510 -0.107 0.000 2.275 25 c HN 0.582 nan 8.230 nan 0.000 0.492 26 I N 2.095 122.599 120.570 -0.110 0.000 2.493 26 I HA 0.625 4.795 4.170 -0.000 0.000 0.298 26 I C 0.095 176.210 176.117 -0.004 0.000 0.998 26 I CA 0.041 61.310 61.300 -0.052 0.000 1.137 26 I CB 1.564 39.568 38.000 0.007 0.000 1.310 26 I HN 0.709 nan 8.210 nan 0.000 0.445 27 S N 4.931 120.657 115.700 0.043 0.000 2.564 27 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 27 S C -1.216 173.491 174.600 0.178 0.000 1.124 27 S CA -0.599 57.634 58.200 0.055 0.000 0.869 27 S CB 2.695 65.845 63.200 -0.083 0.000 1.105 27 S HN 0.430 nan 8.310 nan 0.000 0.472 28 F N 1.981 121.924 119.950 -0.013 0.000 2.581 28 F HA 0.535 5.062 4.527 -0.000 0.000 0.311 28 F C 0.230 176.017 175.800 -0.022 0.000 1.113 28 F CA -0.348 57.638 58.000 -0.023 0.000 0.935 28 F CB 1.416 40.351 39.000 -0.108 0.000 1.232 28 F HN 0.679 nan 8.300 nan 0.000 0.445 29 N N 3.866 122.383 118.700 -0.305 0.000 2.721 29 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 29 N C 0.028 175.549 175.510 0.018 0.000 1.072 29 N CA 1.520 54.536 53.050 -0.057 0.000 0.710 29 N CB -0.595 37.952 38.487 0.100 0.000 0.993 29 N HN 0.742 nan 8.380 nan 0.000 0.547 30 K N -1.369 119.029 120.400 -0.003 0.000 3.117 30 K HA -0.252 4.068 4.320 -0.000 0.000 0.269 30 K C -1.241 175.337 176.600 -0.037 0.000 1.098 30 K CA 1.217 57.484 56.287 -0.033 0.000 0.785 30 K CB -1.016 31.483 32.500 -0.002 0.000 1.242 30 K HN 0.522 nan 8.250 nan 0.000 0.491 31 D N 1.029 121.419 120.400 -0.017 0.000 2.481 31 D HA 0.201 4.841 4.640 -0.000 0.000 0.246 31 D C -0.984 175.305 176.300 -0.018 0.000 1.109 31 D CA -0.632 53.366 54.000 -0.004 0.000 0.845 31 D CB 1.108 41.929 40.800 0.036 0.000 1.160 31 D HN 0.118 nan 8.370 nan 0.000 0.534 32 L N 5.263 126.462 121.223 -0.040 0.000 2.485 32 L HA 0.189 4.529 4.340 -0.000 0.000 0.279 32 L C 0.580 177.441 176.870 -0.015 0.000 1.124 32 L CA 0.369 55.182 54.840 -0.043 0.000 0.888 32 L CB 0.101 42.129 42.059 -0.053 0.000 1.217 32 L HN 0.555 nan 8.230 nan 0.000 0.464 33 L N 2.449 123.672 121.223 -0.000 0.000 2.130 33 L HA 0.193 4.533 4.340 -0.000 0.000 0.200 33 L C 0.918 177.794 176.870 0.011 0.000 1.075 33 L CA 0.610 55.455 54.840 0.008 0.000 0.768 33 L CB -0.257 41.813 42.059 0.018 0.000 0.933 33 L HN 0.644 nan 8.230 nan 0.000 0.451 34 T N -1.085 113.481 114.554 0.020 0.000 2.909 34 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 34 T C -1.414 173.320 174.700 0.057 0.000 1.073 34 T CA -0.537 61.588 62.100 0.042 0.000 0.999 34 T CB 1.409 70.317 68.868 0.067 0.000 1.098 34 T HN 0.088 nan 8.240 nan 0.000 0.477 35 c N 3.565 122.212 118.600 0.079 0.000 2.898 35 c HA 0.629 5.199 4.570 -0.000 0.000 0.304 35 c C -0.604 173.612 174.090 0.210 0.000 1.237 35 c CA -1.220 55.180 56.329 0.118 0.000 1.529 35 c CB 1.635 44.175 42.510 0.049 0.000 2.021 35 c HN 0.942 nan 8.230 nan 0.000 0.474 36 W N 3.132 124.486 121.300 0.089 0.000 2.303 36 W HA 0.249 4.909 4.660 -0.000 0.000 0.318 36 W C -0.747 175.810 176.519 0.064 0.000 1.362 36 W CA 0.657 58.068 57.345 0.111 0.000 1.234 36 W CB 0.596 30.162 29.460 0.176 0.000 1.248 36 W HN 0.681 nan 8.180 nan 0.000 0.546 37 D N 8.275 128.328 120.400 -0.578 0.000 2.412 37 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 37 D C -1.688 174.042 176.300 -0.949 0.000 1.093 37 D CA -2.464 51.207 54.000 -0.548 0.000 0.850 37 D CB 1.890 42.484 40.800 -0.343 0.000 1.046 37 D HN 0.088 nan 8.370 nan 0.000 0.507 38 P HA -0.117 nan 4.420 nan 0.000 0.216 38 P C 1.046 178.207 177.300 -0.232 0.000 1.153 38 P CA 1.036 63.945 63.100 -0.318 0.000 0.848 38 P CB 0.370 32.114 31.700 0.072 0.000 0.787 39 E N 0.261 120.353 120.200 -0.180 0.000 2.077 39 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 39 E C 1.491 178.002 176.600 -0.149 0.000 0.989 39 E CA 1.051 57.379 56.400 -0.120 0.000 0.800 39 E CB -0.751 28.895 29.700 -0.089 0.000 0.746 39 E HN 0.396 nan 8.360 nan 0.000 0.452 40 E N 0.518 120.585 120.200 -0.222 0.000 2.479 40 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 40 E C -0.312 176.126 176.600 -0.270 0.000 1.049 40 E CA -0.203 56.076 56.400 -0.202 0.000 0.870 40 E CB -0.311 29.281 29.700 -0.180 0.000 0.944 40 E HN 0.306 nan 8.360 nan 0.000 0.492 41 N N 1.747 120.180 118.700 -0.445 0.000 2.688 41 N HA -0.244 4.496 4.740 -0.000 0.000 0.258 41 N C -0.870 174.348 175.510 -0.488 0.000 1.016 41 N CA 1.030 53.763 53.050 -0.528 0.000 0.747 41 N CB -0.845 37.610 38.487 -0.053 0.000 0.895 41 N HN 0.305 nan 8.380 nan 0.000 0.543 42 K N -1.959 117.964 120.400 -0.795 0.000 2.685 42 K HA 0.370 4.690 4.320 -0.000 0.000 0.290 42 K C -1.119 175.432 176.600 -0.082 0.000 1.018 42 K CA -1.073 55.116 56.287 -0.164 0.000 0.860 42 K CB 0.611 33.084 32.500 -0.044 0.000 1.498 42 K HN -0.213 nan 8.250 nan 0.000 0.390 43 M N 1.625 121.346 119.600 0.202 0.000 2.227 43 M HA 0.380 4.860 4.480 -0.000 0.000 0.349 43 M C -0.278 176.071 176.300 0.081 0.000 1.443 43 M CA -0.029 55.398 55.300 0.212 0.000 1.110 43 M CB 0.350 33.108 32.600 0.263 0.000 1.773 43 M HN 0.845 nan 8.290 nan 0.000 0.463 44 A N 6.687 129.532 122.820 0.042 0.000 2.342 44 A HA 0.849 5.169 4.320 -0.000 0.000 0.323 44 A C -2.532 175.063 177.584 0.019 0.000 1.125 44 A CA -1.650 50.391 52.037 0.007 0.000 0.785 44 A CB 0.883 19.860 19.000 -0.038 0.000 1.221 44 A HN 0.470 nan 8.150 nan 0.000 0.463 45 P HA 0.193 nan 4.420 nan 0.000 0.267 45 P C 0.112 177.413 177.300 0.002 0.000 1.200 45 P CA -0.015 63.091 63.100 0.010 0.000 0.772 45 P CB 0.543 32.246 31.700 0.004 0.000 0.855 46 C N 1.065 120.366 119.300 0.001 0.000 3.491 46 C HA 0.221 4.681 4.460 -0.000 0.000 0.298 46 C C 1.601 176.588 174.990 -0.006 0.000 1.424 46 C CA 0.266 59.281 59.018 -0.005 0.000 1.772 46 C CB -1.321 26.416 27.740 -0.006 0.000 2.447 46 C HN 0.720 nan 8.230 nan 0.000 0.670 47 N N 0.191 118.879 118.700 -0.020 0.000 2.249 47 N HA -0.050 4.690 4.740 -0.000 0.000 0.239 47 N C 1.528 177.026 175.510 -0.020 0.000 1.185 47 N CA 1.068 54.109 53.050 -0.016 0.000 0.825 47 N CB 0.153 38.634 38.487 -0.011 0.000 1.372 47 N HN 0.157 nan 8.380 nan 0.000 0.472 48 S N 1.055 116.739 115.700 -0.027 0.000 2.355 48 S HA -0.084 4.385 4.470 -0.000 0.000 0.222 48 S C 1.882 176.457 174.600 -0.041 0.000 1.031 48 S CA 0.762 58.944 58.200 -0.030 0.000 0.993 48 S CB -0.749 62.430 63.200 -0.034 0.000 0.859 48 S HN 0.323 nan 8.310 nan 0.000 0.453 49 L N 1.460 122.644 121.223 -0.065 0.000 2.012 49 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 49 L C 2.908 179.741 176.870 -0.061 0.000 1.073 49 L CA 1.577 56.360 54.840 -0.096 0.000 0.748 49 L CB -0.826 41.145 42.059 -0.147 0.000 0.891 49 L HN 0.439 nan 8.230 nan 0.000 0.431 50 A N -0.153 122.644 122.820 -0.037 0.000 1.917 50 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 50 A C 1.987 179.573 177.584 0.003 0.000 1.182 50 A CA 2.135 54.166 52.037 -0.011 0.000 0.633 50 A CB -0.681 18.315 19.000 -0.006 0.000 0.819 50 A HN 0.556 nan 8.150 nan 0.000 0.448 51 N N -0.059 118.640 118.700 -0.002 0.000 2.171 51 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 51 N C 1.792 177.314 175.510 0.020 0.000 1.021 51 N CA 1.594 54.650 53.050 0.010 0.000 0.854 51 N CB -0.439 38.049 38.487 0.003 0.000 0.994 51 N HN 0.259 nan 8.380 nan 0.000 0.426 52 V N 2.177 122.095 119.914 0.006 0.000 2.332 52 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 52 V C 2.379 178.504 176.094 0.052 0.000 1.055 52 V CA 1.234 63.546 62.300 0.020 0.000 1.038 52 V CB -0.527 31.287 31.823 -0.014 0.000 0.651 52 V HN 0.252 nan 8.190 nan 0.000 0.450 53 L N -0.049 121.188 121.223 0.023 0.000 2.156 53 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 53 L C 2.522 179.457 176.870 0.108 0.000 1.095 53 L CA 1.445 56.312 54.840 0.045 0.000 0.770 53 L CB -0.628 41.436 42.059 0.009 0.000 0.914 53 L HN 0.351 nan 8.230 nan 0.000 0.439 54 S N -0.767 114.987 115.700 0.091 0.000 2.387 54 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 54 S C 1.878 176.547 174.600 0.115 0.000 1.026 54 S CA 0.805 59.072 58.200 0.111 0.000 0.972 54 S CB -0.165 63.084 63.200 0.080 0.000 0.814 54 S HN 0.423 nan 8.310 nan 0.000 0.477 55 Q N 0.911 120.769 119.800 0.096 0.000 2.083 55 Q HA -0.191 4.149 4.340 -0.000 0.000 0.198 55 Q C 2.035 178.095 176.000 0.100 0.000 0.969 55 Q CA 1.380 57.231 55.803 0.081 0.000 0.838 55 Q CB -0.244 28.528 28.738 0.057 0.000 0.900 55 Q HN 0.744 nan 8.270 nan 0.000 0.436 56 H N 0.022 119.114 119.070 0.035 0.000 2.387 56 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 56 H C 1.872 177.230 175.328 0.051 0.000 1.099 56 H CA 1.745 57.813 56.048 0.035 0.000 1.315 56 H CB 0.061 29.839 29.762 0.026 0.000 1.380 56 H HN 0.213 nan 8.280 nan 0.000 0.513 57 L N -0.261 121.102 121.223 0.233 0.000 2.375 57 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 57 L C 1.580 178.526 176.870 0.128 0.000 1.108 57 L CA 0.219 55.174 54.840 0.192 0.000 0.830 57 L CB -0.087 42.108 42.059 0.227 0.000 0.959 57 L HN 0.301 nan 8.230 nan 0.000 0.457 58 N N -0.115 118.655 118.700 0.116 0.000 2.494 58 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 58 N C 1.561 177.104 175.510 0.055 0.000 1.076 58 N CA 0.665 53.778 53.050 0.104 0.000 0.908 58 N CB 0.191 38.736 38.487 0.097 0.000 0.967 58 N HN 0.277 nan 8.380 nan 0.000 0.449 59 Q N 0.165 119.973 119.800 0.014 0.000 2.425 59 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 59 Q C -0.396 175.589 176.000 -0.024 0.000 0.933 59 Q CA 0.523 56.312 55.803 -0.022 0.000 0.939 59 Q CB 0.455 29.147 28.738 -0.077 0.000 1.044 59 Q HN 0.109 nan 8.270 nan 0.000 0.513 60 K N 0.870 121.265 120.400 -0.008 0.000 2.266 60 K HA 0.093 4.413 4.320 -0.000 0.000 0.274 60 K C -0.433 176.163 176.600 -0.005 0.000 1.090 60 K CA -0.141 56.141 56.287 -0.009 0.000 0.925 60 K CB 1.449 33.951 32.500 0.003 0.000 1.225 60 K HN -0.060 nan 8.250 nan 0.000 0.458 61 D N 1.812 122.207 120.400 -0.009 0.000 2.218 61 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 61 D C 1.045 177.325 176.300 -0.033 0.000 0.976 61 D CA 1.470 55.465 54.000 -0.010 0.000 0.853 61 D CB 0.422 41.218 40.800 -0.007 0.000 0.939 61 D HN 0.509 nan 8.370 nan 0.000 0.481 62 T N 0.148 114.679 114.554 -0.039 0.000 2.684 62 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 62 T C 1.915 176.555 174.700 -0.100 0.000 1.036 62 T CA 1.047 63.113 62.100 -0.058 0.000 1.148 62 T CB -0.499 68.343 68.868 -0.044 0.000 0.863 62 T HN 0.111 nan 8.240 nan 0.000 0.436 63 L N 0.499 121.660 121.223 -0.103 0.000 2.027 63 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 63 L C 2.347 179.063 176.870 -0.258 0.000 1.074 63 L CA 1.660 56.387 54.840 -0.188 0.000 0.745 63 L CB -0.730 41.247 42.059 -0.136 0.000 0.898 63 L HN 0.101 nan 8.230 nan 0.000 0.433 64 M N -0.728 118.792 119.600 -0.134 0.000 2.106 64 M HA -0.286 4.194 4.480 -0.000 0.000 0.259 64 M C 2.327 178.538 176.300 -0.147 0.000 1.068 64 M CA 1.979 57.228 55.300 -0.085 0.000 1.100 64 M CB -1.431 31.212 32.600 0.071 0.000 1.351 64 M HN 0.545 nan 8.290 nan 0.000 0.404 65 Q N 0.044 119.773 119.800 -0.119 0.000 2.230 65 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 65 Q C 2.180 178.062 176.000 -0.197 0.000 0.963 65 Q CA 1.140 56.875 55.803 -0.114 0.000 0.866 65 Q CB 0.048 28.740 28.738 -0.077 0.000 0.931 65 Q HN 0.495 nan 8.270 nan 0.000 0.452 66 R N 0.251 120.594 120.500 -0.260 0.000 2.073 66 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 66 R C 1.173 177.186 176.300 -0.480 0.000 1.120 66 R CA 0.734 56.645 56.100 -0.315 0.000 0.967 66 R CB -0.174 29.950 30.300 -0.294 0.000 0.862 66 R HN 0.282 nan 8.270 nan 0.000 0.436 67 L N 2.763 123.576 121.223 -0.684 0.000 2.994 67 L HA 0.056 4.396 4.340 -0.000 0.000 0.256 67 L C 0.018 176.417 176.870 -0.785 0.000 1.315 67 L CA 0.130 54.343 54.840 -1.044 0.000 1.143 67 L CB -1.017 39.868 42.059 -1.957 0.000 1.530 67 L HN 0.351 nan 8.230 nan 0.000 0.422 68 N N 0.650 119.181 118.700 -0.283 0.000 1.842 68 N HA -0.307 4.433 4.740 -0.000 0.000 0.226 68 N C 1.847 177.091 175.510 -0.444 0.000 1.400 68 N CA 0.756 53.640 53.050 -0.277 0.000 0.833 68 N CB -0.278 38.076 38.487 -0.221 0.000 1.340 68 N HN 0.679 nan 8.380 nan 0.000 0.661 69 G N 0.388 108.716 108.800 -0.787 0.000 2.556 69 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 69 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 69 G C 1.255 175.649 174.900 -0.844 0.000 1.156 69 G CA 0.992 45.200 45.100 -1.486 0.000 0.766 69 G HN 0.373 nan 8.290 nan 0.000 0.583 70 L N -0.514 120.432 121.223 -0.462 0.000 2.141 70 L HA -0.048 4.291 4.340 -0.000 0.000 0.209 70 L C 2.951 179.726 176.870 -0.158 0.000 1.094 70 L CA 1.322 56.053 54.840 -0.183 0.000 0.763 70 L CB -0.243 41.779 42.059 -0.063 0.000 0.908 70 L HN 0.287 nan 8.230 nan 0.000 0.437 71 Q N 0.265 119.962 119.800 -0.173 0.000 2.172 71 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 71 Q C 1.785 177.708 176.000 -0.128 0.000 0.964 71 Q CA 1.506 57.231 55.803 -0.129 0.000 0.855 71 Q CB 0.037 28.707 28.738 -0.112 0.000 0.918 71 Q HN 0.468 nan 8.270 nan 0.000 0.444 72 N N -1.325 117.273 118.700 -0.170 0.000 2.084 72 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 72 N C 1.646 177.114 175.510 -0.069 0.000 1.030 72 N CA 1.322 54.294 53.050 -0.129 0.000 0.849 72 N CB -0.141 38.232 38.487 -0.190 0.000 1.012 72 N HN 0.260 nan 8.380 nan 0.000 0.423 73 c N 0.755 119.299 118.600 -0.092 0.000 2.398 73 c HA -0.147 4.423 4.570 -0.000 0.000 0.276 73 c C 2.950 176.970 174.090 -0.116 0.000 1.222 73 c CA 0.952 57.248 56.329 -0.055 0.000 1.746 73 c CB -1.294 41.181 42.510 -0.059 0.000 2.039 73 c HN 0.519 nan 8.230 nan 0.000 0.470 74 A N 0.943 123.680 122.820 -0.138 0.000 1.845 74 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 74 A C 2.325 179.827 177.584 -0.138 0.000 1.195 74 A CA 3.015 54.953 52.037 -0.165 0.000 0.616 74 A CB -1.415 17.509 19.000 -0.127 0.000 0.832 74 A HN 0.681 nan 8.150 nan 0.000 0.443 75 T N -2.897 111.607 114.554 -0.084 0.000 2.746 75 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 75 T C 1.915 176.590 174.700 -0.042 0.000 1.039 75 T CA 1.733 63.798 62.100 -0.059 0.000 1.142 75 T CB -0.810 68.038 68.868 -0.032 0.000 0.866 75 T HN 0.628 nan 8.240 nan 0.000 0.444 76 H N 1.691 120.703 119.070 -0.098 0.000 2.321 76 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 76 H C 2.445 177.672 175.328 -0.167 0.000 1.087 76 H CA 2.209 58.225 56.048 -0.054 0.000 1.319 76 H CB -0.320 29.451 29.762 0.016 0.000 1.379 76 H HN 0.654 nan 8.280 nan 0.000 0.501 77 T N -1.587 112.756 114.554 -0.352 0.000 3.043 77 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 77 T C 1.915 176.117 174.700 -0.829 0.000 1.094 77 T CA 0.447 62.041 62.100 -0.844 0.000 1.127 77 T CB -0.045 68.561 68.868 -0.437 0.000 0.905 77 T HN 0.221 nan 8.240 nan 0.000 0.490 78 Q N 1.815 121.365 119.800 -0.417 0.000 2.133 78 Q HA -0.114 4.226 4.340 -0.000 0.000 0.208 78 Q C -0.341 175.534 176.000 -0.209 0.000 0.991 78 Q CA 2.247 57.909 55.803 -0.235 0.000 0.867 78 Q CB -1.206 27.446 28.738 -0.143 0.000 0.911 78 Q HN 0.506 nan 8.270 nan 0.000 0.417 79 P HA -0.128 nan 4.420 nan 0.000 0.220 79 P C 1.015 178.321 177.300 0.010 0.000 1.148 79 P CA 1.354 64.404 63.100 -0.084 0.000 0.803 79 P CB -0.329 31.364 31.700 -0.012 0.000 0.782 80 F N -5.213 114.781 119.950 0.072 0.000 2.740 80 F HA 0.367 4.894 4.527 -0.000 0.000 0.304 80 F C 2.388 178.273 175.800 0.142 0.000 1.098 80 F CA -1.314 56.731 58.000 0.075 0.000 1.258 80 F CB -1.279 37.740 39.000 0.032 0.000 1.061 80 F HN -0.214 nan 8.300 nan 0.000 0.598 81 W N 2.939 124.149 121.300 -0.151 0.000 2.275 81 W HA -0.259 4.401 4.660 -0.000 0.000 0.321 81 W C 2.180 178.764 176.519 0.109 0.000 1.269 81 W CA 2.711 60.084 57.345 0.047 0.000 1.274 81 W CB -0.671 28.742 29.460 -0.079 0.000 1.141 81 W HN 0.274 nan 8.180 nan 0.000 0.493 82 G N -0.196 108.713 108.800 0.182 0.000 2.418 82 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 82 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 82 G C 1.525 176.451 174.900 0.042 0.000 1.158 82 G CA 1.526 46.683 45.100 0.095 0.000 0.771 82 G HN 0.348 nan 8.290 nan 0.000 0.545 83 S N 0.690 116.429 115.700 0.064 0.000 2.419 83 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 83 S C 2.190 176.800 174.600 0.017 0.000 1.016 83 S CA 0.876 59.099 58.200 0.039 0.000 0.974 83 S CB -0.178 63.047 63.200 0.042 0.000 0.786 83 S HN 0.345 nan 8.310 nan 0.000 0.492 84 L N 1.518 122.736 121.223 -0.008 0.000 2.102 84 L HA -0.006 4.334 4.340 -0.000 0.000 0.202 84 L C 2.976 179.828 176.870 -0.029 0.000 1.076 84 L CA 1.498 56.332 54.840 -0.010 0.000 0.761 84 L CB -1.389 40.613 42.059 -0.095 0.000 0.921 84 L HN 0.447 nan 8.230 nan 0.000 0.444 85 T N -3.886 110.557 114.554 -0.184 0.000 3.072 85 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 85 T C 1.226 175.929 174.700 0.004 0.000 1.127 85 T CA 0.987 63.021 62.100 -0.110 0.000 1.107 85 T CB -0.432 68.356 68.868 -0.133 0.000 0.910 85 T HN 0.390 nan 8.240 nan 0.000 0.513 86 N N 0.111 118.829 118.700 0.030 0.000 2.205 86 N HA 0.141 4.881 4.740 -0.000 0.000 0.201 86 N C 0.563 176.127 175.510 0.090 0.000 1.128 86 N CA -0.443 52.639 53.050 0.052 0.000 0.867 86 N CB 0.454 38.966 38.487 0.043 0.000 0.996 86 N HN 0.290 nan 8.380 nan 0.000 0.503 87 R N 2.348 122.930 120.500 0.137 0.000 2.442 87 R HA 0.063 4.403 4.340 -0.000 0.000 0.291 87 R C -0.547 175.951 176.300 0.329 0.000 1.069 87 R CA 0.659 56.881 56.100 0.204 0.000 1.022 87 R CB 0.392 30.821 30.300 0.214 0.000 0.976 87 R HN 0.008 nan 8.270 nan 0.000 0.443 88 T N 1.613 116.338 114.554 0.284 0.000 2.868 88 T HA 0.548 4.898 4.350 -0.000 0.000 0.306 88 T C -1.065 173.808 174.700 0.290 0.000 1.224 88 T CA -1.157 61.149 62.100 0.343 0.000 1.012 88 T CB 1.866 70.869 68.868 0.225 0.000 1.221 88 T HN 0.499 nan 8.240 nan 0.000 0.499 89 R N 1.947 122.649 120.500 0.338 0.000 2.512 89 R HA 0.451 4.791 4.340 -0.000 0.000 0.291 89 R C -3.107 173.282 176.300 0.149 0.000 1.097 89 R CA -1.784 54.440 56.100 0.206 0.000 0.940 89 R CB 2.304 32.719 30.300 0.192 0.000 1.198 89 R HN 0.595 nan 8.270 nan 0.000 0.429 90 P HA 0.165 nan 4.420 nan 0.000 0.272 90 P C -2.462 174.771 177.300 -0.111 0.000 1.223 90 P CA -1.176 61.912 63.100 -0.021 0.000 0.784 90 P CB 0.225 31.926 31.700 0.002 0.000 0.923 91 P HA 0.211 nan 4.420 nan 0.000 0.278 91 P C -0.607 176.496 177.300 -0.329 0.000 1.258 91 P CA -0.329 62.658 63.100 -0.189 0.000 0.811 91 P CB 0.747 32.280 31.700 -0.279 0.000 1.063 92 S N -0.227 115.099 115.700 -0.623 0.000 2.472 92 S HA 0.531 5.001 4.470 -0.000 0.000 0.303 92 S C -0.534 173.525 174.600 -0.903 0.000 1.099 92 S CA -0.658 57.009 58.200 -0.888 0.000 1.077 92 S CB 1.304 63.608 63.200 -1.492 0.000 1.031 92 S HN 0.447 nan 8.310 nan 0.000 0.487 93 V N 3.189 122.842 119.914 -0.435 0.000 2.789 93 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 93 V C -1.742 174.448 176.094 0.160 0.000 1.073 93 V CA -0.313 61.933 62.300 -0.089 0.000 0.921 93 V CB 2.024 33.797 31.823 -0.085 0.000 1.009 93 V HN 0.748 nan 8.190 nan 0.000 0.426 94 Q N 3.192 123.241 119.800 0.415 0.000 2.379 94 Q HA 0.696 5.036 4.340 -0.000 0.000 0.278 94 Q C -1.634 174.610 176.000 0.407 0.000 1.068 94 Q CA -0.411 55.640 55.803 0.413 0.000 0.816 94 Q CB 2.444 31.480 28.738 0.497 0.000 1.387 94 Q HN 0.735 nan 8.270 nan 0.000 0.413 95 V N 0.937 121.055 119.914 0.341 0.000 2.540 95 V HA 1.029 5.149 4.120 -0.000 0.000 0.302 95 V C -0.602 175.700 176.094 0.346 0.000 1.035 95 V CA -0.494 62.002 62.300 0.326 0.000 0.873 95 V CB 1.572 33.580 31.823 0.309 0.000 0.992 95 V HN 0.851 nan 8.190 nan 0.000 0.428 96 A N 4.259 127.243 122.820 0.273 0.000 2.602 96 A HA 0.773 5.093 4.320 -0.000 0.000 0.290 96 A C -0.943 176.680 177.584 0.064 0.000 1.114 96 A CA -0.919 51.266 52.037 0.248 0.000 0.683 96 A CB 1.512 20.693 19.000 0.302 0.000 1.281 96 A HN 0.683 nan 8.150 nan 0.000 0.416 97 K N -0.045 120.403 120.400 0.080 0.000 2.168 97 K HA 0.595 4.915 4.320 -0.000 0.000 0.258 97 K C -0.255 176.380 176.600 0.057 0.000 1.010 97 K CA 0.158 56.432 56.287 -0.021 0.000 0.929 97 K CB 1.178 33.723 32.500 0.075 0.000 0.998 97 K HN 0.691 nan 8.250 nan 0.000 0.479 98 T N -0.044 114.513 114.554 0.005 0.000 2.868 98 T HA 0.181 4.531 4.350 -0.000 0.000 0.306 98 T C -1.072 173.632 174.700 0.006 0.000 1.224 98 T CA -0.750 61.380 62.100 0.050 0.000 1.012 98 T CB 1.261 70.187 68.868 0.098 0.000 1.221 98 T HN 0.493 nan 8.240 nan 0.000 0.499 99 T N 5.675 120.249 114.554 0.034 0.000 2.736 99 T HA 0.230 4.580 4.350 -0.000 0.000 0.275 99 T C -2.328 172.411 174.700 0.064 0.000 0.962 99 T CA -0.355 61.764 62.100 0.032 0.000 1.214 99 T CB -0.020 68.868 68.868 0.033 0.000 0.904 99 T HN 0.391 nan 8.240 nan 0.000 0.529 100 P HA 0.257 nan 4.420 nan 0.000 0.265 100 P C -0.599 176.733 177.300 0.053 0.000 1.187 100 P CA -0.153 62.901 63.100 -0.076 0.000 0.766 100 P CB 0.197 31.820 31.700 -0.128 0.000 0.820 101 F N -1.259 118.593 119.950 -0.163 0.000 2.641 101 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 101 F C -0.058 175.677 175.800 -0.107 0.000 1.105 101 F CA -1.288 56.641 58.000 -0.118 0.000 0.964 101 F CB 1.121 40.055 39.000 -0.110 0.000 1.294 101 F HN 0.397 nan 8.300 nan 0.000 0.442 102 N N 1.793 120.484 118.700 -0.015 0.000 2.696 102 N HA -0.204 4.536 4.740 -0.000 0.000 0.256 102 N C -0.908 174.478 175.510 -0.206 0.000 1.031 102 N CA 1.189 54.189 53.050 -0.084 0.000 0.730 102 N CB -0.373 38.096 38.487 -0.030 0.000 0.894 102 N HN 1.146 nan 8.380 nan 0.000 0.544 103 T N -1.099 113.357 114.554 -0.163 0.000 2.717 103 T HA 0.278 4.628 4.350 -0.000 0.000 0.315 103 T C 0.295 174.921 174.700 -0.123 0.000 1.746 103 T CA -0.396 61.599 62.100 -0.174 0.000 1.001 103 T CB 1.024 69.735 68.868 -0.262 0.000 1.673 103 T HN 0.368 nan 8.240 nan 0.000 0.498 104 R N 0.882 121.314 120.500 -0.113 0.000 2.307 104 R HA 0.271 4.611 4.340 -0.000 0.000 0.200 104 R C -0.076 176.168 176.300 -0.093 0.000 0.893 104 R CA -0.169 55.880 56.100 -0.085 0.000 1.042 104 R CB -0.035 30.224 30.300 -0.068 0.000 1.059 104 R HN 0.492 nan 8.270 nan 0.000 0.530 105 E N 3.303 123.429 120.200 -0.124 0.000 2.413 105 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 105 E C -1.560 174.968 176.600 -0.120 0.000 1.015 105 E CA -1.469 54.852 56.400 -0.131 0.000 0.916 105 E CB 0.850 30.441 29.700 -0.181 0.000 0.947 105 E HN 0.109 nan 8.360 nan 0.000 0.440 106 P HA 0.002 nan 4.420 nan 0.000 0.231 106 P C 0.239 177.487 177.300 -0.086 0.000 1.168 106 P CA 0.470 63.526 63.100 -0.074 0.000 0.779 106 P CB 0.623 32.292 31.700 -0.051 0.000 0.844 107 V N 1.049 120.885 119.914 -0.129 0.000 2.789 107 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 107 V C -0.407 175.522 176.094 -0.274 0.000 1.073 107 V CA -0.685 61.518 62.300 -0.161 0.000 0.921 107 V CB 2.396 34.147 31.823 -0.120 0.000 1.009 107 V HN -0.053 nan 8.190 nan 0.000 0.426 108 M N 5.383 124.805 119.600 -0.296 0.000 2.213 108 M HA 0.613 5.093 4.480 -0.000 0.000 0.286 108 M C -1.883 174.180 176.300 -0.395 0.000 1.008 108 M CA -0.218 54.855 55.300 -0.379 0.000 0.937 108 M CB 1.434 33.822 32.600 -0.355 0.000 1.600 108 M HN 0.518 nan 8.290 nan 0.000 0.450 109 L N 3.802 124.708 121.223 -0.528 0.000 2.399 109 L HA 0.929 5.269 4.340 -0.000 0.000 0.265 109 L C -0.148 176.637 176.870 -0.143 0.000 1.089 109 L CA -0.895 53.655 54.840 -0.484 0.000 0.802 109 L CB 1.583 43.203 42.059 -0.731 0.000 1.180 109 L HN 0.855 nan 8.230 nan 0.000 0.454 110 A N 1.154 123.979 122.820 0.008 0.000 2.385 110 A HA 0.436 4.756 4.320 -0.000 0.000 0.290 110 A C -1.052 176.496 177.584 -0.060 0.000 1.094 110 A CA -0.410 51.639 52.037 0.020 0.000 0.729 110 A CB 1.325 20.253 19.000 -0.119 0.000 1.194 110 A HN 0.753 nan 8.150 nan 0.000 0.442 111 c N 4.064 122.677 118.600 0.022 0.000 2.246 111 c HA 0.715 5.285 4.570 -0.000 0.000 0.329 111 c C -0.846 173.179 174.090 -0.109 0.000 1.221 111 c CA -0.564 55.760 56.329 -0.009 0.000 1.697 111 c CB -1.567 40.830 42.510 -0.190 0.000 2.312 111 c HN 0.648 nan 8.230 nan 0.000 0.509 112 Y N 4.327 124.752 120.300 0.207 0.000 2.320 112 Y HA 0.558 5.107 4.550 -0.000 0.000 0.334 112 Y C 0.333 176.501 175.900 0.446 0.000 1.055 112 Y CA -0.465 57.821 58.100 0.311 0.000 1.143 112 Y CB 1.149 39.792 38.460 0.304 0.000 1.193 112 Y HN 0.398 nan 8.280 nan 0.000 0.477 113 V N 4.018 124.257 119.914 0.542 0.000 2.443 113 V HA 0.411 4.531 4.120 -0.000 0.000 0.293 113 V C -0.948 175.546 176.094 0.666 0.000 1.021 113 V CA -1.002 61.520 62.300 0.369 0.000 0.848 113 V CB 0.289 32.159 31.823 0.078 0.000 0.998 113 V HN 0.855 nan 8.190 nan 0.000 0.424 114 W N 2.181 123.685 121.300 0.339 0.000 3.032 114 W HA 0.782 5.441 4.660 -0.000 0.000 0.341 114 W C 0.779 177.399 176.519 0.168 0.000 1.202 114 W CA -0.615 56.872 57.345 0.236 0.000 1.132 114 W CB 1.176 30.706 29.460 0.115 0.000 1.465 114 W HN 0.976 nan 8.180 nan 0.000 0.576 115 G N 0.418 109.274 108.800 0.092 0.000 2.166 115 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 115 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 115 G C -0.308 174.579 174.900 -0.021 0.000 0.986 115 G CA 0.490 45.590 45.100 0.002 0.000 0.683 115 G HN 1.182 nan 8.290 nan 0.000 0.527 116 F N -1.391 118.554 119.950 -0.009 0.000 2.378 116 F HA 0.851 5.378 4.527 -0.000 0.000 0.325 116 F C -0.135 175.790 175.800 0.207 0.000 1.097 116 F CA -2.442 55.491 58.000 -0.111 0.000 1.079 116 F CB 1.034 39.725 39.000 -0.515 0.000 1.240 116 F HN 0.159 nan 8.300 nan 0.000 0.519 117 Y N 1.792 122.275 120.300 0.305 0.000 2.436 117 Y HA 0.456 5.006 4.550 -0.000 0.000 0.327 117 Y C -2.941 173.238 175.900 0.466 0.000 1.138 117 Y CA -2.454 55.882 58.100 0.393 0.000 1.042 117 Y CB 2.131 40.774 38.460 0.305 0.000 1.302 117 Y HN 0.435 nan 8.280 nan 0.000 0.439 118 P HA 0.171 nan 4.420 nan 0.000 0.280 118 P C -0.085 177.084 177.300 -0.219 0.000 1.278 118 P CA 0.769 63.390 63.100 -0.798 0.000 0.787 118 P CB 0.647 31.983 31.700 -0.607 0.000 1.163 119 A N -1.157 121.297 122.820 -0.609 0.000 2.066 119 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 119 A C 0.577 178.150 177.584 -0.019 0.000 1.157 119 A CA 1.121 52.813 52.037 -0.574 0.000 0.670 119 A CB -1.075 17.215 19.000 -1.184 0.000 0.804 119 A HN 0.534 nan 8.150 nan 0.000 0.453 120 E N -0.670 119.475 120.200 -0.092 0.000 2.366 120 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 120 E C -0.600 175.973 176.600 -0.045 0.000 1.015 120 E CA 0.371 56.726 56.400 -0.074 0.000 0.906 120 E CB 1.259 30.876 29.700 -0.138 0.000 0.979 120 E HN 0.139 nan 8.360 nan 0.000 0.443 121 V N 2.396 122.264 119.914 -0.077 0.000 3.147 121 V HA 0.648 4.768 4.120 -0.000 0.000 0.299 121 V C -1.370 174.658 176.094 -0.110 0.000 1.302 121 V CA -0.295 61.913 62.300 -0.153 0.000 1.015 121 V CB 2.616 34.171 31.823 -0.446 0.000 1.086 121 V HN 0.852 nan 8.190 nan 0.000 0.437 122 T N 3.481 117.969 114.554 -0.111 0.000 2.876 122 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 122 T C -0.993 173.642 174.700 -0.108 0.000 1.014 122 T CA -0.553 61.505 62.100 -0.070 0.000 0.986 122 T CB 1.508 70.358 68.868 -0.029 0.000 1.021 122 T HN 0.629 nan 8.240 nan 0.000 0.458 123 I N 2.846 123.356 120.570 -0.099 0.000 2.533 123 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 123 I C -0.059 175.991 176.117 -0.111 0.000 1.056 123 I CA -0.809 60.401 61.300 -0.150 0.000 1.057 123 I CB 2.634 40.528 38.000 -0.177 0.000 1.240 123 I HN 1.004 nan 8.210 nan 0.000 0.423 124 T N -0.145 114.312 114.554 -0.162 0.000 2.896 124 T HA 0.632 4.981 4.350 -0.000 0.000 0.297 124 T C -1.318 173.291 174.700 -0.152 0.000 1.108 124 T CA -0.834 61.232 62.100 -0.056 0.000 1.004 124 T CB 1.645 70.513 68.868 -0.001 0.000 1.159 124 T HN 0.418 nan 8.240 nan 0.000 0.499 125 W N 0.163 121.466 121.300 0.004 0.000 2.719 125 W HA 0.791 5.451 4.660 -0.000 0.000 0.352 125 W C 0.144 176.693 176.519 0.051 0.000 1.085 125 W CA -0.917 56.447 57.345 0.030 0.000 1.187 125 W CB 1.919 31.392 29.460 0.020 0.000 1.417 125 W HN 0.585 nan 8.180 nan 0.000 0.557 126 R N 1.696 122.413 120.500 0.362 0.000 2.510 126 R HA 0.208 4.548 4.340 -0.000 0.000 0.294 126 R C -0.944 175.514 176.300 0.263 0.000 1.056 126 R CA -0.873 55.367 56.100 0.233 0.000 0.918 126 R CB 1.643 32.021 30.300 0.131 0.000 1.187 126 R HN 0.318 nan 8.270 nan 0.000 0.437 127 K N 3.407 123.933 120.400 0.210 0.000 2.264 127 K HA 0.154 4.474 4.320 -0.000 0.000 0.277 127 K C -0.615 175.975 176.600 -0.016 0.000 1.067 127 K CA -0.205 56.141 56.287 0.099 0.000 0.900 127 K CB 0.477 33.077 32.500 0.166 0.000 1.124 127 K HN 0.622 nan 8.250 nan 0.000 0.469 128 N N 3.650 122.304 118.700 -0.076 0.000 2.714 128 N HA -0.197 4.542 4.740 -0.000 0.000 0.253 128 N C 0.552 176.060 175.510 -0.004 0.000 1.024 128 N CA 1.264 54.282 53.050 -0.053 0.000 0.726 128 N CB -1.258 37.185 38.487 -0.073 0.000 0.908 128 N HN 1.108 nan 8.380 nan 0.000 0.542 129 G N -1.193 107.620 108.800 0.022 0.000 2.220 129 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.269 129 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.269 129 G C 0.014 174.936 174.900 0.036 0.000 0.977 129 G CA 1.264 46.382 45.100 0.029 0.000 0.634 129 G HN 0.567 nan 8.290 nan 0.000 0.539 130 K N 0.112 120.538 120.400 0.043 0.000 2.235 130 K HA 0.697 5.017 4.320 -0.000 0.000 0.266 130 K C 0.284 176.926 176.600 0.070 0.000 0.980 130 K CA -0.970 55.345 56.287 0.046 0.000 0.849 130 K CB 2.447 34.967 32.500 0.033 0.000 1.098 130 K HN 0.220 nan 8.250 nan 0.000 0.445 131 L N 3.337 124.598 121.223 0.064 0.000 2.516 131 L HA 0.108 4.448 4.340 -0.000 0.000 0.288 131 L C -0.366 176.548 176.870 0.074 0.000 1.246 131 L CA 0.133 55.020 54.840 0.078 0.000 0.844 131 L CB 0.645 42.738 42.059 0.057 0.000 1.106 131 L HN 0.560 nan 8.230 nan 0.000 0.509 132 V N 3.184 123.153 119.914 0.091 0.000 2.914 132 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 132 V C 0.001 176.094 176.094 -0.002 0.000 1.084 132 V CA -0.860 61.467 62.300 0.046 0.000 0.963 132 V CB 1.708 33.571 31.823 0.066 0.000 1.025 132 V HN 1.127 nan 8.190 nan 0.000 0.432 133 M N 2.358 121.905 119.600 -0.089 0.000 2.996 133 M HA -0.155 4.325 4.480 -0.000 0.000 0.356 133 M C 0.713 176.946 176.300 -0.112 0.000 0.548 133 M CA 1.843 57.029 55.300 -0.191 0.000 0.654 133 M CB -1.536 30.966 32.600 -0.163 0.000 1.173 133 M HN 1.250 nan 8.290 nan 0.000 0.425 134 H N -3.255 115.829 119.070 0.023 0.000 4.218 134 H HA -0.157 4.398 4.556 -0.000 0.000 0.175 134 H C 0.288 175.623 175.328 0.013 0.000 0.884 134 H CA 1.063 57.122 56.048 0.018 0.000 1.231 134 H CB -1.852 27.915 29.762 0.008 0.000 1.025 134 H HN 0.734 nan 8.280 nan 0.000 0.371 135 S N 0.351 116.120 115.700 0.114 0.000 2.565 135 S HA 0.361 4.831 4.470 -0.000 0.000 0.274 135 S C 0.493 175.104 174.600 0.017 0.000 1.309 135 S CA -0.358 57.871 58.200 0.049 0.000 1.043 135 S CB 1.110 64.328 63.200 0.031 0.000 0.939 135 S HN 0.331 nan 8.310 nan 0.000 0.504 136 S N 2.966 118.627 115.700 -0.065 0.000 2.457 136 S HA 0.161 4.631 4.470 -0.000 0.000 0.294 136 S C 1.225 175.668 174.600 -0.262 0.000 1.201 136 S CA -0.411 57.627 58.200 -0.270 0.000 1.112 136 S CB 0.635 63.589 63.200 -0.410 0.000 1.018 136 S HN 0.799 nan 8.310 nan 0.000 0.511 137 A N 2.955 125.693 122.820 -0.138 0.000 2.067 137 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 137 A C 0.919 178.485 177.584 -0.030 0.000 1.156 137 A CA 0.410 52.431 52.037 -0.026 0.000 0.683 137 A CB -0.297 18.743 19.000 0.067 0.000 0.808 137 A HN 0.911 nan 8.150 nan 0.000 0.455 138 H N 1.064 120.128 119.070 -0.010 0.000 2.914 138 H HA 0.361 4.917 4.556 0.000 0.000 0.264 138 H C -0.848 174.474 175.328 -0.011 0.000 1.433 138 H CA -0.631 55.404 56.048 -0.022 0.000 1.342 138 H CB -0.229 29.520 29.762 -0.021 0.000 1.582 138 H HN 0.138 nan 8.280 nan 0.000 0.525 139 K N 2.051 122.419 120.400 -0.054 0.000 2.202 139 K HA 0.155 4.475 4.320 -0.000 0.000 0.264 139 K C 0.733 177.343 176.600 0.016 0.000 1.010 139 K CA -0.551 55.708 56.287 -0.045 0.000 0.940 139 K CB 0.895 33.377 32.500 -0.029 0.000 0.983 139 K HN 0.621 nan 8.250 nan 0.000 0.475 140 T N -2.198 112.374 114.554 0.029 0.000 2.909 140 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 140 T C -0.260 174.504 174.700 0.108 0.000 1.002 140 T CA -0.769 61.367 62.100 0.059 0.000 1.074 140 T CB 1.230 70.128 68.868 0.050 0.000 0.984 140 T HN 0.618 nan 8.240 nan 0.000 0.495 141 A N 2.299 125.208 122.820 0.149 0.000 2.380 141 A HA 0.688 5.008 4.320 -0.000 0.000 0.315 141 A C -0.421 177.319 177.584 0.261 0.000 1.101 141 A CA -0.987 51.202 52.037 0.252 0.000 0.771 141 A CB 1.760 21.000 19.000 0.399 0.000 1.287 141 A HN 0.919 nan 8.150 nan 0.000 0.436 142 Q N 2.129 122.066 119.800 0.228 0.000 2.296 142 Q HA 0.493 4.833 4.340 -0.000 0.000 0.257 142 Q C -2.533 173.510 176.000 0.071 0.000 0.942 142 Q CA -1.791 54.097 55.803 0.142 0.000 0.939 142 Q CB 1.210 29.995 28.738 0.078 0.000 1.198 142 Q HN 0.456 nan 8.270 nan 0.000 0.429 143 P HA 0.108 nan 4.420 nan 0.000 0.281 143 P C -0.694 176.406 177.300 -0.333 0.000 1.252 143 P CA -0.181 62.623 63.100 -0.493 0.000 0.778 143 P CB 1.023 32.539 31.700 -0.306 0.000 0.895 144 N N 1.930 120.389 118.700 -0.403 0.000 2.422 144 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 144 N C 1.556 176.970 175.510 -0.159 0.000 1.080 144 N CA 1.089 54.014 53.050 -0.208 0.000 0.893 144 N CB -0.161 38.228 38.487 -0.163 0.000 0.973 144 N HN 0.744 nan 8.380 nan 0.000 0.456 145 G N 1.583 110.259 108.800 -0.206 0.000 2.195 145 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 145 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 145 G C 0.161 175.053 174.900 -0.014 0.000 0.984 145 G CA 0.526 45.562 45.100 -0.108 0.000 0.633 145 G HN 0.524 nan 8.290 nan 0.000 0.525 146 D N -1.521 118.873 120.400 -0.010 0.000 2.559 146 D HA 0.302 4.942 4.640 -0.000 0.000 0.234 146 D C 0.599 177.034 176.300 0.225 0.000 1.226 146 D CA -0.900 53.163 54.000 0.105 0.000 0.830 146 D CB -0.684 40.129 40.800 0.021 0.000 1.028 146 D HN 0.655 nan 8.370 nan 0.000 0.492 147 W N 0.535 121.715 121.300 -0.201 0.000 4.148 147 W HA -0.194 4.466 4.660 -0.000 0.000 0.370 147 W C -0.188 176.250 176.519 -0.135 0.000 1.423 147 W CA 0.716 57.922 57.345 -0.231 0.000 0.769 147 W CB -2.691 26.528 29.460 -0.402 0.000 2.559 147 W HN 0.328 nan 8.180 nan 0.000 1.292 148 T N -3.241 111.292 114.554 -0.035 0.000 2.894 148 T HA 0.788 5.138 4.350 -0.000 0.000 0.309 148 T C -0.902 173.556 174.700 -0.403 0.000 1.208 148 T CA -0.896 61.187 62.100 -0.028 0.000 1.016 148 T CB 2.606 71.454 68.868 -0.034 0.000 1.192 148 T HN 0.012 nan 8.240 nan 0.000 0.491 149 Y N 0.397 120.401 120.300 -0.494 0.000 2.662 149 Y HA 0.741 5.291 4.550 0.000 0.000 0.335 149 Y C -0.091 175.298 175.900 -0.853 0.000 1.066 149 Y CA -0.808 56.898 58.100 -0.656 0.000 1.116 149 Y CB 2.199 40.239 38.460 -0.700 0.000 1.308 149 Y HN 0.990 nan 8.280 nan 0.000 0.502 150 Q N -0.475 119.232 119.800 -0.155 0.000 2.386 150 Q HA 0.812 5.152 4.340 -0.000 0.000 0.274 150 Q C -1.790 174.431 176.000 0.367 0.000 1.011 150 Q CA -0.984 54.947 55.803 0.214 0.000 0.867 150 Q CB 2.647 31.518 28.738 0.221 0.000 1.409 150 Q HN 0.652 nan 8.270 nan 0.000 0.395 151 T N 0.447 115.271 114.554 0.450 0.000 2.681 151 T HA 0.839 5.189 4.350 -0.000 0.000 0.296 151 T C -1.372 173.433 174.700 0.174 0.000 1.157 151 T CA -0.872 61.386 62.100 0.264 0.000 1.025 151 T CB 1.148 70.143 68.868 0.211 0.000 1.441 151 T HN 0.810 nan 8.240 nan 0.000 0.504 152 L N -1.999 119.236 121.223 0.019 0.000 2.591 152 L HA 0.890 5.230 4.340 -0.000 0.000 0.257 152 L C -0.772 175.971 176.870 -0.212 0.000 0.935 152 L CA -1.187 53.566 54.840 -0.146 0.000 0.873 152 L CB 1.042 42.910 42.059 -0.318 0.000 1.397 152 L HN 0.758 nan 8.230 nan 0.000 0.414 153 S N -0.197 115.404 115.700 -0.166 0.000 2.482 153 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 153 S C -1.073 173.574 174.600 0.078 0.000 1.091 153 S CA -0.262 57.935 58.200 -0.005 0.000 1.057 153 S CB 0.505 63.796 63.200 0.151 0.000 1.031 153 S HN 0.824 nan 8.310 nan 0.000 0.485 154 H N 2.028 121.163 119.070 0.109 0.000 2.472 154 H HA 0.641 5.197 4.556 -0.000 0.000 0.338 154 H C -0.872 174.252 175.328 -0.340 0.000 1.133 154 H CA -0.860 55.140 56.048 -0.080 0.000 1.216 154 H CB 1.662 31.358 29.762 -0.109 0.000 1.497 154 H HN 0.352 nan 8.280 nan 0.000 0.500 155 L N 2.612 123.508 121.223 -0.545 0.000 2.406 155 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 155 L C -0.777 175.677 176.870 -0.694 0.000 0.982 155 L CA -0.468 53.832 54.840 -0.900 0.000 0.843 155 L CB 0.939 41.901 42.059 -1.827 0.000 1.225 155 L HN 0.737 nan 8.230 nan 0.000 0.412 156 A N 5.340 127.846 122.820 -0.524 0.000 2.354 156 A HA 0.777 5.097 4.320 -0.000 0.000 0.269 156 A C -0.798 176.532 177.584 -0.423 0.000 1.109 156 A CA -0.165 51.608 52.037 -0.439 0.000 0.800 156 A CB 0.351 19.136 19.000 -0.358 0.000 1.045 156 A HN 1.037 nan 8.150 nan 0.000 0.489 157 L N -1.133 119.863 121.223 -0.378 0.000 2.892 157 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 157 L C -0.497 176.256 176.870 -0.195 0.000 1.058 157 L CA -0.510 54.140 54.840 -0.316 0.000 0.923 157 L CB 1.570 43.321 42.059 -0.513 0.000 1.518 157 L HN 0.320 nan 8.230 nan 0.000 0.402 158 T N 2.004 116.494 114.554 -0.107 0.000 2.772 158 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 158 T C -2.639 172.063 174.700 0.003 0.000 0.994 158 T CA -0.964 61.103 62.100 -0.054 0.000 0.951 158 T CB 1.159 70.004 68.868 -0.039 0.000 0.933 158 T HN 0.652 nan 8.240 nan 0.000 0.447 159 P HA 0.218 nan 4.420 nan 0.000 0.266 159 P C -0.794 176.463 177.300 -0.071 0.000 1.195 159 P CA -0.184 62.922 63.100 0.010 0.000 0.768 159 P CB 0.673 32.338 31.700 -0.058 0.000 0.838 160 S N 1.745 117.410 115.700 -0.057 0.000 2.750 160 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 160 S C 0.610 175.166 174.600 -0.074 0.000 1.165 160 S CA -0.460 57.695 58.200 -0.076 0.000 1.047 160 S CB 0.132 63.338 63.200 0.010 0.000 1.056 160 S HN 0.330 nan 8.310 nan 0.000 0.481 161 Y N 2.245 122.558 120.300 0.021 0.000 2.332 161 Y HA -0.241 4.309 4.550 -0.000 0.000 0.283 161 Y C 2.348 178.225 175.900 -0.037 0.000 1.186 161 Y CA 1.415 59.506 58.100 -0.015 0.000 1.266 161 Y CB 0.149 38.598 38.460 -0.017 0.000 0.973 161 Y HN 0.770 nan 8.280 nan 0.000 0.548 162 G N -1.233 107.625 108.800 0.097 0.000 2.603 162 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.214 162 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.214 162 G C 0.153 175.035 174.900 -0.030 0.000 1.140 162 G CA -0.064 45.055 45.100 0.032 0.000 0.800 162 G HN 0.115 nan 8.290 nan 0.000 0.533 163 D N 0.898 121.258 120.400 -0.065 0.000 2.400 163 D HA 0.308 4.948 4.640 -0.000 0.000 0.238 163 D C -0.182 175.973 176.300 -0.241 0.000 1.157 163 D CA 0.873 54.749 54.000 -0.207 0.000 0.889 163 D CB 1.105 41.723 40.800 -0.303 0.000 1.199 163 D HN -0.074 nan 8.370 nan 0.000 0.436 164 T N 1.937 116.291 114.554 -0.335 0.000 2.985 164 T HA 0.259 4.609 4.350 -0.000 0.000 0.315 164 T C -0.653 173.948 174.700 -0.164 0.000 1.001 164 T CA -0.551 61.456 62.100 -0.154 0.000 1.016 164 T CB 0.076 68.915 68.868 -0.048 0.000 0.993 164 T HN 0.104 nan 8.240 nan 0.000 0.454 165 Y N 1.529 122.015 120.300 0.311 0.000 2.308 165 Y HA 0.534 5.084 4.550 -0.000 0.000 0.329 165 Y C 1.129 177.264 175.900 0.391 0.000 1.111 165 Y CA -0.633 57.683 58.100 0.360 0.000 1.179 165 Y CB 1.218 39.912 38.460 0.390 0.000 1.201 165 Y HN 0.415 nan 8.280 nan 0.000 0.483 166 T N 2.593 117.428 114.554 0.470 0.000 2.824 166 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 166 T C -1.104 173.622 174.700 0.042 0.000 0.993 166 T CA -0.631 61.615 62.100 0.244 0.000 0.967 166 T CB 0.974 69.919 68.868 0.128 0.000 0.960 166 T HN 0.794 nan 8.240 nan 0.000 0.441 167 c N 4.588 123.016 118.600 -0.287 0.000 2.347 167 c HA 0.705 5.274 4.570 -0.000 0.000 0.353 167 c C -0.156 173.699 174.090 -0.392 0.000 1.273 167 c CA -0.304 55.552 56.329 -0.787 0.000 1.861 167 c CB -1.305 40.620 42.510 -0.974 0.000 2.420 167 c HN 0.708 nan 8.230 nan 0.000 0.542 168 V N 7.769 127.470 119.914 -0.356 0.000 2.334 168 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 168 V C -0.007 175.964 176.094 -0.205 0.000 1.016 168 V CA -0.402 61.778 62.300 -0.201 0.000 0.832 168 V CB 1.055 32.808 31.823 -0.116 0.000 0.999 168 V HN 0.722 nan 8.190 nan 0.000 0.439 169 V N 4.989 124.795 119.914 -0.180 0.000 2.435 169 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 169 V C -0.026 175.994 176.094 -0.123 0.000 1.030 169 V CA -0.517 61.680 62.300 -0.173 0.000 0.881 169 V CB 1.762 33.468 31.823 -0.197 0.000 0.983 169 V HN 0.930 nan 8.190 nan 0.000 0.445 170 E N 4.333 124.466 120.200 -0.110 0.000 2.224 170 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 170 E C -1.161 175.409 176.600 -0.050 0.000 0.878 170 E CA -0.628 55.729 56.400 -0.071 0.000 0.759 170 E CB 2.588 32.248 29.700 -0.066 0.000 1.164 170 E HN 0.726 nan 8.360 nan 0.000 0.414 171 H N 3.149 122.134 119.070 -0.141 0.000 2.974 171 H HA 0.168 4.724 4.556 0.000 0.000 0.366 171 H C 0.642 175.922 175.328 -0.080 0.000 1.155 171 H CA -0.505 55.457 56.048 -0.143 0.000 1.186 171 H CB 1.737 31.381 29.762 -0.198 0.000 1.799 171 H HN 0.725 nan 8.280 nan 0.000 0.541 172 I N 0.998 121.225 120.570 -0.571 0.000 2.567 172 I HA 0.018 4.188 4.170 -0.000 0.000 0.257 172 I C 1.601 177.678 176.117 -0.067 0.000 1.184 172 I CA 1.817 62.943 61.300 -0.291 0.000 1.451 172 I CB -0.268 37.545 38.000 -0.313 0.000 1.089 172 I HN 0.528 nan 8.210 nan 0.000 0.441 173 G N 0.990 109.907 108.800 0.195 0.000 2.679 173 G HA2 0.351 4.311 3.960 -0.000 0.000 0.212 173 G HA3 0.351 4.311 3.960 -0.000 0.000 0.212 173 G C 0.532 175.548 174.900 0.193 0.000 1.137 173 G CA 0.430 45.729 45.100 0.332 0.000 0.787 173 G HN 0.638 nan 8.290 nan 0.000 0.534 174 A N 0.253 123.163 122.820 0.151 0.000 2.374 174 A HA 0.713 5.033 4.320 -0.000 0.000 0.305 174 A C -1.093 176.507 177.584 0.027 0.000 1.053 174 A CA -1.244 50.831 52.037 0.064 0.000 0.726 174 A CB 1.883 20.907 19.000 0.039 0.000 1.229 174 A HN -0.015 nan 8.150 nan 0.000 0.431 175 P HA -0.075 nan 4.420 nan 0.000 0.214 175 P C 0.061 177.358 177.300 -0.006 0.000 1.163 175 P CA 1.364 64.465 63.100 0.002 0.000 0.883 175 P CB 0.231 31.933 31.700 0.004 0.000 0.788 176 E N -0.219 119.977 120.200 -0.007 0.000 2.212 176 E HA 0.408 4.758 4.350 -0.000 0.000 0.270 176 E C -2.241 174.347 176.600 -0.021 0.000 0.956 176 E CA -2.646 53.746 56.400 -0.013 0.000 0.825 176 E CB -0.091 29.603 29.700 -0.011 0.000 1.167 176 E HN 0.094 nan 8.360 nan 0.000 0.400 177 P HA 0.171 nan 4.420 nan 0.000 0.269 177 P C -0.315 176.958 177.300 -0.045 0.000 1.209 177 P CA 0.121 63.198 63.100 -0.040 0.000 0.776 177 P CB 0.443 32.119 31.700 -0.040 0.000 0.876 178 I N 2.599 123.131 120.570 -0.064 0.000 2.336 178 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 178 I C -0.054 176.018 176.117 -0.075 0.000 0.991 178 I CA -0.582 60.678 61.300 -0.067 0.000 1.227 178 I CB 0.572 38.520 38.000 -0.087 0.000 1.366 178 I HN 0.046 nan 8.210 nan 0.000 0.466 179 L N 6.472 127.665 121.223 -0.050 0.000 2.322 179 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 179 L C -0.335 176.525 176.870 -0.017 0.000 1.014 179 L CA -0.807 54.008 54.840 -0.043 0.000 0.815 179 L CB 1.469 43.517 42.059 -0.018 0.000 1.247 179 L HN 0.440 nan 8.230 nan 0.000 0.421 180 R N 1.552 122.042 120.500 -0.017 0.000 2.435 180 R HA 0.406 4.746 4.340 -0.000 0.000 0.308 180 R C -1.253 175.114 176.300 0.112 0.000 0.975 180 R CA -0.679 55.448 56.100 0.045 0.000 0.867 180 R CB 1.033 31.358 30.300 0.041 0.000 1.171 180 R HN 0.454 nan 8.270 nan 0.000 0.470 181 D N 1.321 121.813 120.400 0.154 0.000 2.312 181 D HA 0.354 4.994 4.640 -0.000 0.000 0.248 181 D C -0.711 175.803 176.300 0.357 0.000 1.086 181 D CA 0.106 54.241 54.000 0.225 0.000 0.948 181 D CB 1.016 41.903 40.800 0.145 0.000 1.162 181 D HN 0.362 nan 8.370 nan 0.000 0.446 182 W N 0.252 121.671 121.300 0.199 0.000 3.296 182 W HA 0.437 5.096 4.660 -0.000 0.000 0.314 182 W C -1.371 175.278 176.519 0.218 0.000 1.238 182 W CA -0.386 57.091 57.345 0.219 0.000 1.193 182 W CB 1.777 31.408 29.460 0.286 0.000 1.383 182 W HN 0.148 nan 8.180 nan 0.000 0.545 183 T N 5.045 119.211 114.554 -0.647 0.000 2.923 183 T HA 0.460 4.810 4.350 -0.000 0.000 0.311 183 T C -2.836 171.132 174.700 -1.220 0.000 1.183 183 T CA -1.432 60.310 62.100 -0.596 0.000 1.020 183 T CB 1.599 70.317 68.868 -0.250 0.000 1.165 183 T HN 0.140 nan 8.240 nan 0.000 0.482 184 P HA 0.360 nan 4.420 nan 0.000 0.261 184 P C 0.436 177.622 177.300 -0.191 0.000 1.183 184 P CA 1.119 63.934 63.100 -0.477 0.000 0.761 184 P CB -0.027 31.529 31.700 -0.241 0.000 0.785 185 G N 0.000 108.722 108.800 -0.130 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 185 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925