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 3gpy_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.261 177.300 -0.064 0.000 1.155 2 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 2 P CB 0.000 31.721 31.700 0.035 0.000 0.726 3 Q N 0.029 119.764 119.800 -0.107 0.000 2.633 3 Q HA 0.505 4.844 4.340 -0.001 0.000 0.208 3 Q C 1.105 177.004 176.000 -0.168 0.000 1.010 3 Q CA -1.002 54.748 55.803 -0.089 0.000 0.982 3 Q CB 1.303 30.057 28.738 0.027 0.000 1.334 3 Q HN 0.441 nan 8.270 nan 0.000 0.508 4 L N 0.925 122.002 121.223 -0.244 0.000 2.021 4 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 4 L C -0.927 175.773 176.870 -0.283 0.000 1.074 4 L CA 1.882 56.554 54.840 -0.280 0.000 0.760 4 L CB -0.705 41.137 42.059 -0.362 0.000 0.889 4 L HN 0.511 nan 8.230 nan 0.000 0.433 5 P HA -0.116 nan 4.420 nan 0.000 0.217 5 P C 1.046 178.203 177.300 -0.238 0.000 1.151 5 P CA 1.197 64.088 63.100 -0.347 0.000 0.828 5 P CB 0.096 31.487 31.700 -0.516 0.000 0.788 6 E N -0.718 119.301 120.200 -0.302 0.000 2.047 6 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 6 E C 2.024 178.583 176.600 -0.068 0.000 0.987 6 E CA 0.884 57.033 56.400 -0.419 0.000 0.799 6 E CB -1.380 27.842 29.700 -0.796 0.000 0.752 6 E HN -0.000 nan 8.360 nan 0.000 0.449 7 V N 1.037 120.903 119.914 -0.079 0.000 2.343 7 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 7 V C 2.289 178.373 176.094 -0.017 0.000 1.051 7 V CA 1.872 64.166 62.300 -0.011 0.000 1.036 7 V CB -0.464 31.323 31.823 -0.059 0.000 0.654 7 V HN 0.200 nan 8.190 nan 0.000 0.451 8 E N 0.770 120.931 120.200 -0.065 0.000 2.077 8 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 8 E C 2.168 178.756 176.600 -0.019 0.000 0.989 8 E CA 2.174 58.536 56.400 -0.062 0.000 0.800 8 E CB -0.503 29.136 29.700 -0.101 0.000 0.746 8 E HN 0.602 nan 8.360 nan 0.000 0.452 9 T N 0.434 115.001 114.554 0.022 0.000 2.812 9 T HA -0.024 4.326 4.350 -0.001 0.000 0.264 9 T C 1.950 176.710 174.700 0.099 0.000 1.042 9 T CA 1.220 63.367 62.100 0.078 0.000 1.140 9 T CB -0.244 68.726 68.868 0.170 0.000 0.870 9 T HN 0.135 nan 8.240 nan 0.000 0.445 10 I N 0.848 121.505 120.570 0.145 0.000 2.163 10 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 10 I C 2.879 179.030 176.117 0.056 0.000 1.085 10 I CA 1.332 62.715 61.300 0.138 0.000 1.347 10 I CB -0.355 37.775 38.000 0.216 0.000 1.044 10 I HN 0.135 nan 8.210 nan 0.000 0.408 11 R N 1.035 121.537 120.500 0.002 0.000 2.094 11 R HA -0.255 4.084 4.340 -0.001 0.000 0.239 11 R C 2.510 178.775 176.300 -0.059 0.000 1.137 11 R CA 2.083 58.137 56.100 -0.077 0.000 0.943 11 R CB -0.322 29.921 30.300 -0.095 0.000 0.850 11 R HN 0.254 nan 8.270 nan 0.000 0.433 12 R N -0.097 120.385 120.500 -0.030 0.000 2.081 12 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 12 R C 2.135 178.429 176.300 -0.010 0.000 1.131 12 R CA 2.193 58.279 56.100 -0.023 0.000 0.960 12 R CB -0.263 30.029 30.300 -0.013 0.000 0.856 12 R HN 0.470 nan 8.270 nan 0.000 0.436 13 T N -1.353 113.208 114.554 0.011 0.000 3.043 13 T HA -0.050 4.299 4.350 -0.001 0.000 0.263 13 T C 1.676 176.392 174.700 0.026 0.000 1.094 13 T CA 0.504 62.617 62.100 0.022 0.000 1.127 13 T CB 0.034 68.925 68.868 0.037 0.000 0.905 13 T HN 0.171 nan 8.240 nan 0.000 0.490 14 L N 0.501 121.736 121.223 0.020 0.000 2.168 14 L HA 0.396 4.736 4.340 -0.001 0.000 0.203 14 L C 2.141 179.007 176.870 -0.006 0.000 1.078 14 L CA 0.966 55.822 54.840 0.027 0.000 0.780 14 L CB -1.070 41.004 42.059 0.024 0.000 0.939 14 L HN 0.256 nan 8.230 nan 0.000 0.451 15 L N 1.079 122.273 121.223 -0.049 0.000 1.997 15 L HA -0.143 4.196 4.340 -0.001 0.000 0.216 15 L C -0.691 176.152 176.870 -0.044 0.000 1.074 15 L CA 2.375 57.176 54.840 -0.065 0.000 0.763 15 L CB -1.974 40.037 42.059 -0.080 0.000 0.890 15 L HN 0.216 nan 8.230 nan 0.000 0.434 16 P HA -0.110 nan 4.420 nan 0.000 0.222 16 P C 1.851 179.132 177.300 -0.031 0.000 1.147 16 P CA 1.303 64.385 63.100 -0.031 0.000 0.790 16 P CB -0.125 31.564 31.700 -0.019 0.000 0.780 17 L N -1.120 120.094 121.223 -0.015 0.000 2.492 17 L HA 0.086 4.426 4.340 -0.001 0.000 0.223 17 L C 2.076 178.916 176.870 -0.051 0.000 1.132 17 L CA 0.875 55.712 54.840 -0.005 0.000 0.850 17 L CB -0.525 41.561 42.059 0.045 0.000 0.966 17 L HN 0.040 nan 8.230 nan 0.000 0.454 18 I N -5.802 114.719 120.570 -0.082 0.000 4.592 18 I HA 0.193 4.362 4.170 -0.001 0.000 0.329 18 I C 0.859 176.839 176.117 -0.228 0.000 1.309 18 I CA -0.293 60.886 61.300 -0.202 0.000 1.243 18 I CB 0.599 38.576 38.000 -0.039 0.000 1.241 18 I HN -0.176 nan 8.210 nan 0.000 0.434 19 V N 4.140 123.977 119.914 -0.129 0.000 2.617 19 V HA 0.335 4.454 4.120 -0.001 0.000 0.304 19 V C 1.476 177.492 176.094 -0.129 0.000 1.040 19 V CA 1.767 64.004 62.300 -0.105 0.000 1.149 19 V CB 0.201 31.981 31.823 -0.070 0.000 0.914 19 V HN 0.839 nan 8.190 nan 0.000 0.487 20 G N 4.518 113.251 108.800 -0.112 0.000 2.179 20 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 20 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 20 G C 0.254 175.072 174.900 -0.136 0.000 0.977 20 G CA 0.496 45.537 45.100 -0.098 0.000 0.641 20 G HN 0.738 nan 8.290 nan 0.000 0.533 21 K N 0.865 121.112 120.400 -0.255 0.000 2.174 21 K HA 0.527 4.846 4.320 -0.001 0.000 0.275 21 K C -0.231 176.285 176.600 -0.141 0.000 1.015 21 K CA -0.103 55.971 56.287 -0.354 0.000 0.933 21 K CB 1.083 32.991 32.500 -0.986 0.000 1.025 21 K HN 0.097 nan 8.250 nan 0.000 0.463 22 T N 2.802 117.382 114.554 0.043 0.000 2.794 22 T HA 0.349 4.698 4.350 -0.001 0.000 0.280 22 T C 0.423 175.322 174.700 0.332 0.000 0.987 22 T CA -0.652 61.540 62.100 0.153 0.000 0.993 22 T CB 0.557 69.477 68.868 0.086 0.000 0.939 22 T HN 0.335 nan 8.240 nan 0.000 0.449 23 I N 2.852 123.596 120.570 0.290 0.000 2.533 23 I HA 0.115 4.284 4.170 -0.001 0.000 0.284 23 I C 1.530 177.713 176.117 0.110 0.000 1.109 23 I CA 0.188 61.617 61.300 0.213 0.000 1.412 23 I CB 0.848 38.926 38.000 0.130 0.000 1.396 23 I HN 0.812 nan 8.210 nan 0.000 0.543 24 E N 3.522 123.765 120.200 0.072 0.000 2.372 24 E HA 0.032 4.382 4.350 -0.001 0.000 0.201 24 E C -0.241 176.362 176.600 0.006 0.000 0.938 24 E CA 0.209 56.634 56.400 0.043 0.000 0.944 24 E CB 0.714 30.448 29.700 0.056 0.000 0.937 24 E HN 0.682 nan 8.360 nan 0.000 0.495 25 D N -0.941 119.445 120.400 -0.024 0.000 2.623 25 D HA 0.289 4.928 4.640 -0.001 0.000 0.241 25 D C -1.795 174.450 176.300 -0.091 0.000 1.241 25 D CA -0.557 53.414 54.000 -0.048 0.000 0.788 25 D CB 2.467 43.242 40.800 -0.042 0.000 1.413 25 D HN -0.113 nan 8.370 nan 0.000 0.429 26 V N 2.768 122.608 119.914 -0.123 0.000 2.525 26 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 26 V C -0.304 175.636 176.094 -0.257 0.000 1.034 26 V CA -0.686 61.476 62.300 -0.230 0.000 0.863 26 V CB 1.745 33.458 31.823 -0.183 0.000 0.999 26 V HN 0.409 nan 8.190 nan 0.000 0.423 27 R N 4.799 125.081 120.500 -0.364 0.000 2.445 27 R HA 0.779 5.118 4.340 -0.001 0.000 0.308 27 R C -1.302 174.520 176.300 -0.796 0.000 0.961 27 R CA -0.635 55.164 56.100 -0.503 0.000 0.862 27 R CB 2.372 32.429 30.300 -0.403 0.000 1.144 27 R HN 0.580 nan 8.270 nan 0.000 0.447 28 I N 2.969 123.047 120.570 -0.820 0.000 2.447 28 I HA 0.238 4.407 4.170 -0.001 0.000 0.287 28 I C -0.266 175.462 176.117 -0.648 0.000 1.023 28 I CA -0.313 60.607 61.300 -0.633 0.000 1.083 28 I CB 1.406 39.198 38.000 -0.345 0.000 1.245 28 I HN 0.618 nan 8.210 nan 0.000 0.434 29 F N 4.064 124.071 119.950 0.095 0.000 2.720 29 F HA 0.197 4.724 4.527 -0.001 0.000 0.301 29 F C 0.485 176.462 175.800 0.296 0.000 1.103 29 F CA -0.374 57.726 58.000 0.166 0.000 1.291 29 F CB 0.377 39.488 39.000 0.185 0.000 1.086 29 F HN 0.414 nan 8.300 nan 0.000 0.592 30 W N 4.433 125.789 121.300 0.093 0.000 2.533 30 W HA 0.247 4.906 4.660 -0.002 0.000 0.291 30 W C -2.326 174.141 176.519 -0.085 0.000 1.013 30 W CA -1.804 55.523 57.345 -0.030 0.000 1.436 30 W CB 1.713 31.049 29.460 -0.206 0.000 1.291 30 W HN -0.188 nan 8.180 nan 0.000 0.396 31 P HA -0.207 nan 4.420 nan 0.000 0.220 31 P C 1.246 178.316 177.300 -0.383 0.000 1.148 31 P CA 1.510 64.385 63.100 -0.376 0.000 0.803 31 P CB 0.243 31.733 31.700 -0.349 0.000 0.782 32 N N 0.354 118.736 118.700 -0.530 0.000 2.272 32 N HA -0.133 4.606 4.740 -0.001 0.000 0.185 32 N C 1.673 177.128 175.510 -0.092 0.000 1.014 32 N CA 0.817 53.704 53.050 -0.271 0.000 0.870 32 N CB -0.949 37.433 38.487 -0.175 0.000 0.975 32 N HN 0.101 nan 8.380 nan 0.000 0.433 33 I N 0.172 120.740 120.570 -0.005 0.000 2.335 33 I HA -0.189 3.980 4.170 -0.001 0.000 0.251 33 I C 0.165 176.183 176.117 -0.165 0.000 1.129 33 I CA 0.420 61.734 61.300 0.023 0.000 1.402 33 I CB -0.187 37.887 38.000 0.124 0.000 1.069 33 I HN 0.071 nan 8.210 nan 0.000 0.424 34 I N 1.967 122.345 120.570 -0.320 0.000 2.379 34 I HA 0.040 4.209 4.170 -0.001 0.000 0.290 34 I C 1.134 177.028 176.117 -0.372 0.000 1.063 34 I CA 0.579 61.562 61.300 -0.528 0.000 1.351 34 I CB 0.606 38.167 38.000 -0.733 0.000 1.410 34 I HN 0.221 nan 8.210 nan 0.000 0.505 35 R N 3.612 123.871 120.500 -0.402 0.000 2.250 35 R HA 0.190 4.529 4.340 -0.001 0.000 0.194 35 R C 0.359 176.517 176.300 -0.237 0.000 0.927 35 R CA 0.410 56.281 56.100 -0.382 0.000 1.052 35 R CB 0.273 30.168 30.300 -0.674 0.000 1.055 35 R HN 0.611 nan 8.270 nan 0.000 0.537 36 H N 0.363 119.240 119.070 -0.322 0.000 3.042 36 H HA 0.305 4.860 4.556 -0.001 0.000 0.345 36 H C -2.820 172.481 175.328 -0.045 0.000 1.052 36 H CA -1.874 54.084 56.048 -0.149 0.000 1.311 36 H CB 2.931 32.620 29.762 -0.122 0.000 1.810 36 H HN -0.221 nan 8.280 nan 0.000 0.505 37 P HA 0.008 nan 4.420 nan 0.000 0.266 37 P C 0.736 177.874 177.300 -0.270 0.000 1.195 37 P CA -0.060 62.662 63.100 -0.630 0.000 0.768 37 P CB 0.981 32.477 31.700 -0.340 0.000 0.838 38 R N 2.416 122.792 120.500 -0.207 0.000 2.115 38 R HA -0.102 4.237 4.340 -0.001 0.000 0.230 38 R C 0.325 176.537 176.300 -0.146 0.000 1.111 38 R CA 1.174 57.187 56.100 -0.144 0.000 0.976 38 R CB -1.109 29.141 30.300 -0.083 0.000 0.870 38 R HN 0.414 nan 8.270 nan 0.000 0.445 39 D N -0.030 120.296 120.400 -0.122 0.000 2.342 39 D HA -0.031 4.608 4.640 -0.001 0.000 0.260 39 D C 0.577 176.824 176.300 -0.088 0.000 1.278 39 D CA 0.463 54.403 54.000 -0.100 0.000 0.910 39 D CB 0.982 41.737 40.800 -0.076 0.000 1.079 39 D HN 0.305 nan 8.370 nan 0.000 0.496 40 S N 2.871 118.499 115.700 -0.120 0.000 2.442 40 S HA -0.164 4.305 4.470 -0.001 0.000 0.236 40 S C 1.426 176.016 174.600 -0.017 0.000 1.007 40 S CA 0.650 58.781 58.200 -0.116 0.000 0.965 40 S CB -0.162 62.915 63.200 -0.205 0.000 0.773 40 S HN 0.607 nan 8.310 nan 0.000 0.504 41 E N 1.614 121.791 120.200 -0.039 0.000 2.106 41 E HA -0.002 4.348 4.350 -0.001 0.000 0.192 41 E C 2.397 178.994 176.600 -0.005 0.000 0.984 41 E CA 0.960 57.345 56.400 -0.026 0.000 0.806 41 E CB -0.344 29.332 29.700 -0.040 0.000 0.750 41 E HN 0.724 nan 8.360 nan 0.000 0.458 42 A N 1.056 123.873 122.820 -0.006 0.000 1.897 42 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 42 A C 1.946 179.539 177.584 0.014 0.000 1.181 42 A CA 0.779 52.808 52.037 -0.012 0.000 0.620 42 A CB -0.708 18.268 19.000 -0.040 0.000 0.821 42 A HN 0.320 nan 8.150 nan 0.000 0.443 43 F N 1.186 121.064 119.950 -0.120 0.000 2.065 43 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 43 F C 2.524 178.280 175.800 -0.073 0.000 1.112 43 F CA 1.726 59.663 58.000 -0.105 0.000 1.212 43 F CB -0.393 38.532 39.000 -0.124 0.000 0.975 43 F HN 0.258 nan 8.300 nan 0.000 0.476 44 A N 0.472 123.374 122.820 0.138 0.000 1.858 44 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 44 A C 2.409 179.953 177.584 -0.068 0.000 1.190 44 A CA 2.010 54.048 52.037 0.001 0.000 0.617 44 A CB -1.683 17.322 19.000 0.008 0.000 0.827 44 A HN 0.571 nan 8.150 nan 0.000 0.443 45 A N 0.736 123.529 122.820 -0.045 0.000 1.908 45 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 45 A C 2.243 179.792 177.584 -0.060 0.000 1.181 45 A CA 1.973 53.983 52.037 -0.045 0.000 0.627 45 A CB -0.587 18.394 19.000 -0.032 0.000 0.818 45 A HN 0.731 nan 8.150 nan 0.000 0.445 46 R N -1.069 119.380 120.500 -0.085 0.000 2.189 46 R HA 0.095 4.434 4.340 -0.001 0.000 0.218 46 R C 1.786 178.026 176.300 -0.099 0.000 1.074 46 R CA 1.531 57.580 56.100 -0.085 0.000 0.991 46 R CB -0.375 29.871 30.300 -0.090 0.000 0.883 46 R HN 0.478 nan 8.270 nan 0.000 0.457 47 M N 1.073 120.587 119.600 -0.143 0.000 2.388 47 M HA 0.160 4.639 4.480 -0.001 0.000 0.265 47 M C 0.548 176.823 176.300 -0.042 0.000 1.088 47 M CA 0.371 55.602 55.300 -0.116 0.000 1.134 47 M CB 0.139 32.633 32.600 -0.176 0.000 1.384 47 M HN 0.030 nan 8.290 nan 0.000 0.447 48 I N 1.237 121.785 120.570 -0.037 0.000 2.821 48 I HA -0.140 4.029 4.170 -0.001 0.000 0.294 48 I C 1.374 177.493 176.117 0.004 0.000 1.210 48 I CA 0.909 62.205 61.300 -0.008 0.000 1.430 48 I CB -0.102 37.889 38.000 -0.014 0.000 1.356 48 I HN 0.621 nan 8.210 nan 0.000 0.563 49 G N 3.972 112.787 108.800 0.025 0.000 2.217 49 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 49 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 49 G C 0.221 175.139 174.900 0.030 0.000 0.990 49 G CA -0.388 44.729 45.100 0.028 0.000 0.627 49 G HN 0.621 nan 8.290 nan 0.000 0.522 50 Q N 0.636 120.453 119.800 0.029 0.000 2.306 50 Q HA 0.557 4.896 4.340 -0.001 0.000 0.241 50 Q C -0.395 175.637 176.000 0.053 0.000 0.948 50 Q CA 0.241 56.061 55.803 0.028 0.000 0.886 50 Q CB 1.125 29.868 28.738 0.009 0.000 1.227 50 Q HN 0.216 nan 8.270 nan 0.000 0.457 51 T N 0.954 115.530 114.554 0.037 0.000 2.823 51 T HA 0.271 4.620 4.350 -0.001 0.000 0.279 51 T C -0.262 174.451 174.700 0.022 0.000 0.998 51 T CA -0.646 61.472 62.100 0.031 0.000 0.994 51 T CB 1.192 70.065 68.868 0.009 0.000 0.960 51 T HN 0.270 nan 8.240 nan 0.000 0.448 52 V N 5.338 125.259 119.914 0.013 0.000 2.450 52 V HA 0.098 4.217 4.120 -0.001 0.000 0.281 52 V C 1.323 177.408 176.094 -0.014 0.000 1.019 52 V CA 0.117 62.424 62.300 0.012 0.000 1.062 52 V CB 0.183 32.007 31.823 0.002 0.000 0.979 52 V HN 0.735 nan 8.190 nan 0.000 0.477 53 R N 3.236 123.736 120.500 -0.001 0.000 2.225 53 R HA 0.362 4.701 4.340 -0.001 0.000 0.194 53 R C 0.745 177.031 176.300 -0.022 0.000 0.957 53 R CA 0.730 56.822 56.100 -0.013 0.000 1.042 53 R CB 0.784 31.081 30.300 -0.006 0.000 1.004 53 R HN 0.796 nan 8.270 nan 0.000 0.509 54 G N 0.208 108.995 108.800 -0.021 0.000 2.559 54 G HA2 0.471 4.430 3.960 -0.001 0.000 0.291 54 G HA3 0.471 4.430 3.960 -0.001 0.000 0.291 54 G C -2.219 172.632 174.900 -0.081 0.000 1.424 54 G CA -0.518 44.554 45.100 -0.047 0.000 0.786 54 G HN -0.007 nan 8.290 nan 0.000 0.485 55 L N 0.223 121.366 121.223 -0.132 0.000 2.528 55 L HA 0.655 4.994 4.340 -0.001 0.000 0.267 55 L C -0.498 176.255 176.870 -0.194 0.000 0.961 55 L CA -0.441 54.248 54.840 -0.251 0.000 0.866 55 L CB 1.674 43.518 42.059 -0.359 0.000 1.248 55 L HN 0.725 nan 8.230 nan 0.000 0.404 56 E N 3.283 123.377 120.200 -0.177 0.000 2.316 56 E HA 0.642 4.991 4.350 -0.001 0.000 0.258 56 E C -1.175 175.360 176.600 -0.108 0.000 0.952 56 E CA -1.124 55.208 56.400 -0.112 0.000 0.818 56 E CB 2.490 32.150 29.700 -0.067 0.000 1.260 56 E HN 0.449 nan 8.360 nan 0.000 0.416 57 R N 1.152 121.612 120.500 -0.067 0.000 2.621 57 R HA 0.490 4.829 4.340 -0.001 0.000 0.292 57 R C -1.350 174.947 176.300 -0.006 0.000 0.969 57 R CA -0.806 55.271 56.100 -0.038 0.000 0.887 57 R CB 1.401 31.667 30.300 -0.058 0.000 1.180 57 R HN 0.324 nan 8.270 nan 0.000 0.450 58 R N 2.895 123.424 120.500 0.050 0.000 2.451 58 R HA 0.408 4.747 4.340 -0.001 0.000 0.307 58 R C 0.149 176.527 176.300 0.130 0.000 0.965 58 R CA 0.776 56.920 56.100 0.073 0.000 0.865 58 R CB 1.302 31.645 30.300 0.072 0.000 1.174 58 R HN 0.911 nan 8.270 nan 0.000 0.455 59 G N 3.891 112.718 108.800 0.045 0.000 2.622 59 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.307 59 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.307 59 G C 0.145 174.978 174.900 -0.112 0.000 1.226 59 G CA 0.621 45.718 45.100 -0.005 0.000 0.997 59 G HN 0.605 nan 8.290 nan 0.000 0.551 60 K N 0.157 120.390 120.400 -0.277 0.000 2.417 60 K HA 0.348 4.667 4.320 -0.001 0.000 0.196 60 K C 0.068 176.300 176.600 -0.613 0.000 1.023 60 K CA -0.139 55.875 56.287 -0.454 0.000 1.122 60 K CB 0.212 32.387 32.500 -0.542 0.000 0.850 60 K HN 0.243 nan 8.250 nan 0.000 0.521 61 F N 1.172 120.988 119.950 -0.223 0.000 2.399 61 F HA 0.294 4.820 4.527 -0.002 0.000 0.334 61 F C 0.447 176.212 175.800 -0.058 0.000 1.097 61 F CA -1.062 56.858 58.000 -0.134 0.000 1.076 61 F CB 0.786 39.749 39.000 -0.062 0.000 1.162 61 F HN -0.245 nan 8.300 nan 0.000 0.495 62 L N 3.316 124.655 121.223 0.194 0.000 2.334 62 L HA 0.392 4.731 4.340 -0.001 0.000 0.277 62 L C -0.057 176.862 176.870 0.083 0.000 1.075 62 L CA -0.546 54.316 54.840 0.037 0.000 0.804 62 L CB 1.228 43.258 42.059 -0.048 0.000 1.174 62 L HN 0.543 nan 8.230 nan 0.000 0.438 63 K N 3.892 124.258 120.400 -0.057 0.000 2.521 63 K HA 0.372 4.691 4.320 -0.001 0.000 0.248 63 K C -1.282 175.272 176.600 -0.077 0.000 0.978 63 K CA -0.499 55.802 56.287 0.022 0.000 0.947 63 K CB 0.624 33.135 32.500 0.018 0.000 1.165 63 K HN 0.269 nan 8.250 nan 0.000 0.445 64 F N 4.770 124.703 119.950 -0.029 0.000 2.472 64 F HA 0.219 4.745 4.527 -0.001 0.000 0.364 64 F C 0.361 176.132 175.800 -0.048 0.000 1.090 64 F CA -0.571 57.386 58.000 -0.072 0.000 1.188 64 F CB 0.659 39.575 39.000 -0.139 0.000 1.105 64 F HN 0.202 nan 8.300 nan 0.000 0.536 65 L N 5.756 127.033 121.223 0.090 0.000 2.257 65 L HA 0.408 4.748 4.340 -0.001 0.000 0.290 65 L C 0.091 176.992 176.870 0.053 0.000 1.044 65 L CA -0.264 54.609 54.840 0.055 0.000 0.810 65 L CB 0.657 42.724 42.059 0.014 0.000 1.193 65 L HN 0.669 nan 8.230 nan 0.000 0.425 66 L N 1.505 122.755 121.223 0.044 0.000 2.793 66 L HA 0.414 4.754 4.340 -0.001 0.000 0.188 66 L C 0.807 177.688 176.870 0.018 0.000 1.949 66 L CA -0.797 54.059 54.840 0.027 0.000 2.556 66 L CB 0.232 42.298 42.059 0.012 0.000 2.898 66 L HN 0.496 nan 8.230 nan 0.000 0.621 67 D N -0.234 120.174 120.400 0.013 0.000 2.255 67 D HA -0.041 4.598 4.640 -0.001 0.000 0.224 67 D C 1.964 178.272 176.300 0.013 0.000 0.997 67 D CA 1.206 55.212 54.000 0.011 0.000 0.906 67 D CB 0.148 40.953 40.800 0.009 0.000 1.047 67 D HN 0.402 nan 8.370 nan 0.000 0.458 68 R N 0.187 120.695 120.500 0.013 0.000 2.237 68 R HA 0.134 4.474 4.340 -0.001 0.000 0.195 68 R C -0.101 176.217 176.300 0.029 0.000 0.956 68 R CA 0.265 56.376 56.100 0.019 0.000 1.029 68 R CB 0.364 30.674 30.300 0.017 0.000 0.972 68 R HN -0.032 nan 8.270 nan 0.000 0.493 69 D N 0.762 121.177 120.400 0.025 0.000 2.326 69 D HA 0.519 5.158 4.640 -0.001 0.000 0.248 69 D C -1.048 175.283 176.300 0.051 0.000 1.001 69 D CA -0.487 53.536 54.000 0.039 0.000 0.961 69 D CB 1.978 42.781 40.800 0.004 0.000 1.183 69 D HN 0.275 nan 8.370 nan 0.000 0.502 70 A N 0.916 123.787 122.820 0.085 0.000 2.342 70 A HA 0.564 4.883 4.320 -0.001 0.000 0.323 70 A C -1.125 176.534 177.584 0.124 0.000 1.125 70 A CA -0.642 51.458 52.037 0.105 0.000 0.785 70 A CB 0.960 20.027 19.000 0.111 0.000 1.221 70 A HN 0.397 nan 8.150 nan 0.000 0.463 71 L N 4.037 125.351 121.223 0.150 0.000 2.280 71 L HA 0.592 4.931 4.340 -0.001 0.000 0.287 71 L C -1.176 175.878 176.870 0.307 0.000 1.023 71 L CA -0.328 54.615 54.840 0.173 0.000 0.819 71 L CB 0.815 42.884 42.059 0.016 0.000 1.212 71 L HN 0.496 nan 8.230 nan 0.000 0.420 72 I N 4.269 125.017 120.570 0.297 0.000 2.312 72 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 72 I C 0.181 176.548 176.117 0.418 0.000 1.008 72 I CA -0.121 61.358 61.300 0.298 0.000 1.226 72 I CB 0.790 38.878 38.000 0.147 0.000 1.371 72 I HN 0.689 nan 8.210 nan 0.000 0.468 73 S N 6.378 122.374 115.700 0.493 0.000 2.478 73 S HA 0.430 4.899 4.470 -0.001 0.000 0.312 73 S C -0.875 174.051 174.600 0.543 0.000 1.094 73 S CA -0.407 58.100 58.200 0.513 0.000 1.081 73 S CB 0.797 64.365 63.200 0.614 0.000 1.007 73 S HN 0.573 nan 8.310 nan 0.000 0.475 74 H N 5.506 124.825 119.070 0.414 0.000 2.511 74 H HA 0.415 4.970 4.556 -0.001 0.000 0.328 74 H C 0.694 176.162 175.328 0.233 0.000 1.044 74 H CA -0.599 55.590 56.048 0.235 0.000 1.212 74 H CB 1.177 31.048 29.762 0.182 0.000 1.428 74 H HN 0.690 nan 8.280 nan 0.000 0.483 75 L N 3.947 125.475 121.223 0.509 0.000 2.395 75 L HA -0.039 4.300 4.340 -0.001 0.000 0.218 75 L C 1.654 178.754 176.870 0.382 0.000 1.130 75 L CA 0.082 55.197 54.840 0.458 0.000 0.826 75 L CB -0.139 42.135 42.059 0.359 0.000 0.941 75 L HN 0.552 nan 8.230 nan 0.000 0.451 76 R N -0.674 120.073 120.500 0.412 0.000 3.793 76 R HA -0.301 4.038 4.340 -0.001 0.000 0.464 76 R C 1.527 177.945 176.300 0.197 0.000 0.241 76 R CA 2.106 58.303 56.100 0.162 0.000 1.464 76 R CB -1.531 28.843 30.300 0.123 0.000 0.954 76 R HN 0.172 nan 8.270 nan 0.000 0.583 77 M N 1.001 120.728 119.600 0.211 0.000 2.394 77 M HA 0.041 4.520 4.480 -0.001 0.000 0.266 77 M C 1.008 177.349 176.300 0.069 0.000 1.098 77 M CA 1.560 56.945 55.300 0.143 0.000 1.149 77 M CB -0.321 32.383 32.600 0.174 0.000 1.369 77 M HN 0.345 nan 8.290 nan 0.000 0.450 78 E N -0.685 119.533 120.200 0.030 0.000 2.702 78 E HA 0.251 4.601 4.350 -0.001 0.000 0.225 78 E C 0.600 177.169 176.600 -0.051 0.000 0.942 78 E CA 0.021 56.398 56.400 -0.038 0.000 1.210 78 E CB 0.630 30.239 29.700 -0.151 0.000 1.143 78 E HN 0.287 nan 8.360 nan 0.000 0.544 79 G N 2.365 111.183 108.800 0.030 0.000 2.491 79 G HA2 0.337 4.296 3.960 -0.001 0.000 0.242 79 G HA3 0.337 4.296 3.960 -0.001 0.000 0.242 79 G C 0.227 175.121 174.900 -0.011 0.000 1.266 79 G CA -0.164 44.915 45.100 -0.035 0.000 0.844 79 G HN 0.074 nan 8.290 nan 0.000 0.571 80 R N 0.514 120.885 120.500 -0.214 0.000 2.692 80 R HA 0.406 4.745 4.340 -0.001 0.000 0.269 80 R C -2.030 174.199 176.300 -0.118 0.000 1.030 80 R CA -1.033 55.047 56.100 -0.034 0.000 0.882 80 R CB 1.094 31.378 30.300 -0.025 0.000 1.250 80 R HN 0.446 nan 8.270 nan 0.000 0.465 81 Y N -0.007 120.429 120.300 0.227 0.000 2.468 81 Y HA 0.794 5.343 4.550 -0.001 0.000 0.342 81 Y C -0.039 175.965 175.900 0.174 0.000 1.021 81 Y CA -0.465 57.794 58.100 0.266 0.000 1.079 81 Y CB 2.749 41.420 38.460 0.352 0.000 1.226 81 Y HN 0.937 nan 8.280 nan 0.000 0.460 82 A N 1.600 124.627 122.820 0.344 0.000 2.539 82 A HA 0.841 5.160 4.320 -0.001 0.000 0.296 82 A C -1.893 175.843 177.584 0.253 0.000 1.073 82 A CA -0.725 51.450 52.037 0.230 0.000 0.700 82 A CB 1.330 20.412 19.000 0.135 0.000 1.296 82 A HN 0.443 nan 8.150 nan 0.000 0.405 83 V N 0.700 120.735 119.914 0.203 0.000 2.495 83 V HA 0.821 4.940 4.120 -0.001 0.000 0.298 83 V C 0.367 176.553 176.094 0.155 0.000 1.031 83 V CA 0.345 62.772 62.300 0.212 0.000 0.871 83 V CB 1.008 32.956 31.823 0.208 0.000 0.988 83 V HN 1.623 nan 8.190 nan 0.000 0.432 84 A N 3.087 125.999 122.820 0.154 0.000 2.588 84 A HA 0.829 5.148 4.320 -0.001 0.000 0.290 84 A C -0.387 177.263 177.584 0.109 0.000 1.136 84 A CA -0.449 51.653 52.037 0.109 0.000 0.681 84 A CB 1.712 20.763 19.000 0.085 0.000 1.282 84 A HN 0.794 nan 8.150 nan 0.000 0.421 85 S N -0.170 115.578 115.700 0.081 0.000 2.565 85 S HA 0.435 4.904 4.470 -0.001 0.000 0.276 85 S C 1.299 175.938 174.600 0.066 0.000 1.326 85 S CA 0.223 58.468 58.200 0.074 0.000 1.045 85 S CB 0.950 64.183 63.200 0.054 0.000 0.918 85 S HN 1.935 nan 8.310 nan 0.000 0.505 86 A N 4.668 127.529 122.820 0.068 0.000 2.178 86 A HA 0.079 4.398 4.320 -0.001 0.000 0.218 86 A C 1.777 179.385 177.584 0.039 0.000 1.157 86 A CA 0.935 53.005 52.037 0.055 0.000 0.689 86 A CB -0.593 18.441 19.000 0.056 0.000 0.787 86 A HN 0.876 nan 8.150 nan 0.000 0.465 87 L N -0.571 120.673 121.223 0.035 0.000 2.418 87 L HA 0.010 4.349 4.340 -0.001 0.000 0.218 87 L C 0.458 177.337 176.870 0.015 0.000 1.125 87 L CA 0.004 54.859 54.840 0.024 0.000 0.835 87 L CB -0.241 41.833 42.059 0.024 0.000 0.953 87 L HN 0.217 nan 8.230 nan 0.000 0.454 88 E N -0.196 120.015 120.200 0.017 0.000 2.277 88 E HA 0.289 4.638 4.350 -0.001 0.000 0.274 88 E C -2.153 174.444 176.600 -0.005 0.000 1.022 88 E CA -1.826 54.578 56.400 0.007 0.000 0.853 88 E CB 0.585 30.292 29.700 0.011 0.000 1.086 88 E HN 0.068 nan 8.360 nan 0.000 0.397 89 P HA 0.123 nan 4.420 nan 0.000 0.269 89 P C -0.291 176.981 177.300 -0.047 0.000 1.209 89 P CA -0.164 62.912 63.100 -0.040 0.000 0.776 89 P CB 0.351 32.022 31.700 -0.048 0.000 0.876 90 L N 1.905 123.083 121.223 -0.074 0.000 2.452 90 L HA 0.132 4.471 4.340 -0.001 0.000 0.267 90 L C 1.259 178.068 176.870 -0.102 0.000 1.188 90 L CA -0.430 54.361 54.840 -0.082 0.000 0.821 90 L CB 0.104 42.087 42.059 -0.128 0.000 1.102 90 L HN 0.347 nan 8.230 nan 0.000 0.470 91 E N 1.785 121.931 120.200 -0.091 0.000 2.371 91 E HA 0.244 4.594 4.350 -0.001 0.000 0.257 91 E C -2.172 174.324 176.600 -0.173 0.000 1.134 91 E CA -1.806 54.531 56.400 -0.106 0.000 0.919 91 E CB 0.041 29.698 29.700 -0.072 0.000 1.025 91 E HN 0.294 nan 8.360 nan 0.000 0.438 92 P HA 0.005 nan 4.420 nan 0.000 0.268 92 P C -0.848 176.213 177.300 -0.398 0.000 1.208 92 P CA 0.468 63.329 63.100 -0.398 0.000 0.777 92 P CB 0.141 31.567 31.700 -0.458 0.000 0.875 93 H N -2.348 116.556 119.070 -0.276 0.000 2.936 93 H HA -0.126 4.429 4.556 -0.001 0.000 0.276 93 H C -0.448 174.397 175.328 -0.805 0.000 1.216 93 H CA 0.629 56.387 56.048 -0.484 0.000 1.132 93 H CB -2.710 26.874 29.762 -0.297 0.000 1.303 93 H HN 0.292 nan 8.280 nan 0.000 0.370 94 T N 0.662 114.920 114.554 -0.494 0.000 2.729 94 T HA 0.133 4.482 4.350 -0.001 0.000 0.296 94 T C 0.880 175.474 174.700 -0.177 0.000 0.928 94 T CA -0.489 61.423 62.100 -0.314 0.000 1.045 94 T CB 0.691 69.484 68.868 -0.125 0.000 0.902 94 T HN 0.401 nan 8.240 nan 0.000 0.500 95 H N 1.276 120.489 119.070 0.238 0.000 2.855 95 H HA 0.350 4.905 4.556 -0.002 0.000 0.259 95 H C 0.265 175.771 175.328 0.297 0.000 0.972 95 H CA 0.237 56.502 56.048 0.362 0.000 1.213 95 H CB 0.812 30.762 29.762 0.312 0.000 1.451 95 H HN 0.285 nan 8.280 nan 0.000 0.484 96 V N 1.490 121.597 119.914 0.322 0.000 2.808 96 V HA 0.383 4.502 4.120 -0.001 0.000 0.308 96 V C -0.536 175.554 176.094 -0.007 0.000 1.099 96 V CA -0.861 61.449 62.300 0.015 0.000 0.920 96 V CB 3.042 34.846 31.823 -0.031 0.000 1.014 96 V HN -0.164 nan 8.190 nan 0.000 0.425 97 V N 4.156 123.926 119.914 -0.240 0.000 2.577 97 V HA 0.557 4.676 4.120 -0.001 0.000 0.303 97 V C -1.171 174.672 176.094 -0.418 0.000 1.042 97 V CA -0.479 61.741 62.300 -0.134 0.000 0.872 97 V CB 1.850 33.713 31.823 0.066 0.000 0.998 97 V HN 0.702 nan 8.190 nan 0.000 0.423 98 F N 2.883 122.756 119.950 -0.128 0.000 2.361 98 F HA 0.473 4.999 4.527 -0.001 0.000 0.364 98 F C 0.503 175.966 175.800 -0.561 0.000 1.117 98 F CA -0.512 57.288 58.000 -0.332 0.000 1.071 98 F CB 0.970 39.725 39.000 -0.409 0.000 1.188 98 F HN 0.345 nan 8.300 nan 0.000 0.464 99 C N 4.497 123.633 119.300 -0.274 0.000 2.347 99 C HA 0.542 5.001 4.460 -0.001 0.000 0.353 99 C C 0.070 174.904 174.990 -0.260 0.000 1.273 99 C CA -0.891 57.986 59.018 -0.235 0.000 1.861 99 C CB -0.866 26.828 27.740 -0.076 0.000 2.420 99 C HN 0.540 nan 8.230 nan 0.000 0.542 100 F N 1.016 121.019 119.950 0.089 0.000 2.440 100 F HA 0.382 4.908 4.527 -0.001 0.000 0.328 100 F C 1.917 177.746 175.800 0.048 0.000 1.070 100 F CA -0.787 57.251 58.000 0.065 0.000 1.011 100 F CB 0.677 39.713 39.000 0.060 0.000 1.226 100 F HN 0.668 nan 8.300 nan 0.000 0.491 101 T N -3.322 111.385 114.554 0.256 0.000 3.025 101 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 101 T C 0.844 175.613 174.700 0.115 0.000 1.126 101 T CA 1.257 63.440 62.100 0.139 0.000 1.105 101 T CB -0.533 68.395 68.868 0.101 0.000 0.884 101 T HN 0.614 nan 8.240 nan 0.000 0.522 102 D N 0.564 121.047 120.400 0.138 0.000 2.325 102 D HA 0.234 4.873 4.640 -0.001 0.000 0.225 102 D C 1.570 177.933 176.300 0.105 0.000 1.096 102 D CA 0.329 54.386 54.000 0.095 0.000 0.844 102 D CB -0.656 40.182 40.800 0.062 0.000 0.925 102 D HN 0.540 nan 8.370 nan 0.000 0.513 103 G N 0.258 109.134 108.800 0.128 0.000 2.179 103 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 103 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 103 G C 0.396 175.374 174.900 0.130 0.000 0.977 103 G CA 0.536 45.700 45.100 0.107 0.000 0.641 103 G HN 0.830 nan 8.290 nan 0.000 0.533 104 S N -0.793 115.026 115.700 0.198 0.000 2.713 104 S HA 0.813 5.283 4.470 -0.001 0.000 0.283 104 S C -0.349 174.432 174.600 0.301 0.000 1.161 104 S CA -0.322 58.023 58.200 0.241 0.000 0.999 104 S CB 2.479 65.833 63.200 0.257 0.000 1.039 104 S HN 0.433 nan 8.310 nan 0.000 0.548 105 E N -0.210 120.143 120.200 0.255 0.000 2.331 105 E HA 0.427 4.776 4.350 -0.001 0.000 0.275 105 E C -1.751 174.982 176.600 0.223 0.000 0.895 105 E CA -0.818 55.649 56.400 0.111 0.000 0.753 105 E CB 2.065 31.812 29.700 0.079 0.000 1.216 105 E HN 0.493 nan 8.360 nan 0.000 0.434 106 L N 2.703 124.017 121.223 0.151 0.000 2.260 106 L HA 0.410 4.749 4.340 -0.001 0.000 0.289 106 L C -0.962 176.158 176.870 0.415 0.000 1.057 106 L CA -0.047 55.009 54.840 0.361 0.000 0.811 106 L CB 0.393 42.666 42.059 0.357 0.000 1.184 106 L HN 0.404 nan 8.230 nan 0.000 0.429 107 R N 4.361 125.098 120.500 0.395 0.000 2.393 107 R HA 0.360 4.699 4.340 -0.001 0.000 0.310 107 R C -1.525 174.991 176.300 0.361 0.000 0.968 107 R CA -0.354 55.936 56.100 0.317 0.000 0.867 107 R CB 1.303 31.708 30.300 0.176 0.000 1.124 107 R HN 0.620 nan 8.270 nan 0.000 0.450 108 Y N 2.933 123.323 120.300 0.150 0.000 2.353 108 Y HA 0.420 4.969 4.550 -0.002 0.000 0.340 108 Y C -0.455 175.409 175.900 -0.060 0.000 0.972 108 Y CA -0.612 57.435 58.100 -0.088 0.000 1.157 108 Y CB 0.800 39.228 38.460 -0.052 0.000 1.157 108 Y HN 0.396 nan 8.280 nan 0.000 0.495 109 R N 4.098 124.203 120.500 -0.658 0.000 2.589 109 R HA 0.359 4.698 4.340 -0.001 0.000 0.293 109 R C -1.609 174.252 176.300 -0.731 0.000 0.963 109 R CA -0.921 54.850 56.100 -0.549 0.000 0.905 109 R CB 1.437 31.561 30.300 -0.293 0.000 1.144 109 R HN 0.615 nan 8.270 nan 0.000 0.459 110 D N 2.379 122.522 120.400 -0.429 0.000 2.312 110 D HA 0.038 4.677 4.640 -0.001 0.000 0.229 110 D C 0.590 176.813 176.300 -0.128 0.000 1.337 110 D CA -0.233 53.606 54.000 -0.268 0.000 0.964 110 D CB 1.467 42.169 40.800 -0.163 0.000 1.456 110 D HN 0.208 nan 8.370 nan 0.000 0.547 111 V N 3.954 123.696 119.914 -0.286 0.000 2.324 111 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 111 V C 2.235 178.091 176.094 -0.396 0.000 1.060 111 V CA 1.741 63.751 62.300 -0.482 0.000 1.042 111 V CB -0.245 31.202 31.823 -0.627 0.000 0.650 111 V HN 0.481 nan 8.190 nan 0.000 0.450 112 R N -0.677 119.551 120.500 -0.454 0.000 2.300 112 R HA 0.125 4.464 4.340 -0.001 0.000 0.199 112 R C 0.899 176.842 176.300 -0.595 0.000 0.920 112 R CA 0.008 55.693 56.100 -0.692 0.000 1.046 112 R CB 0.009 29.578 30.300 -1.218 0.000 0.984 112 R HN 0.431 nan 8.270 nan 0.000 0.493 113 K N -1.073 119.136 120.400 -0.319 0.000 3.209 113 K HA -0.209 4.110 4.320 -0.001 0.000 0.289 113 K C 0.328 177.050 176.600 0.203 0.000 1.191 113 K CA 0.762 56.965 56.287 -0.141 0.000 0.851 113 K CB -1.803 30.408 32.500 -0.482 0.000 1.242 113 K HN 0.276 nan 8.250 nan 0.000 0.480 114 F N 0.697 120.678 119.950 0.052 0.000 2.456 114 F HA -0.024 4.503 4.527 -0.002 0.000 0.298 114 F C 2.042 177.904 175.800 0.103 0.000 1.104 114 F CA -0.198 57.838 58.000 0.061 0.000 1.435 114 F CB 0.164 39.176 39.000 0.020 0.000 1.078 114 F HN 0.231 nan 8.300 nan 0.000 0.546 115 G N 0.856 109.885 108.800 0.382 0.000 2.630 115 G HA2 0.288 4.247 3.960 -0.001 0.000 0.236 115 G HA3 0.288 4.247 3.960 -0.001 0.000 0.236 115 G C -0.261 174.789 174.900 0.250 0.000 1.248 115 G CA -0.019 45.297 45.100 0.359 0.000 0.844 115 G HN 0.150 nan 8.290 nan 0.000 0.588 116 T N -1.680 113.015 114.554 0.236 0.000 2.906 116 T HA 0.724 5.073 4.350 -0.001 0.000 0.295 116 T C -0.379 174.441 174.700 0.199 0.000 1.061 116 T CA -0.915 61.303 62.100 0.195 0.000 1.000 116 T CB 1.892 70.942 68.868 0.303 0.000 1.103 116 T HN 0.427 nan 8.240 nan 0.000 0.486 117 M N 2.134 121.773 119.600 0.066 0.000 2.326 117 M HA 0.432 4.911 4.480 -0.001 0.000 0.292 117 M C -1.591 174.747 176.300 0.063 0.000 1.081 117 M CA -0.571 54.820 55.300 0.152 0.000 0.919 117 M CB 2.260 34.922 32.600 0.103 0.000 1.634 117 M HN 0.793 nan 8.290 nan 0.000 0.451 118 H N 0.789 119.981 119.070 0.203 0.000 2.589 118 H HA 0.662 5.218 4.556 -0.001 0.000 0.351 118 H C -1.179 174.179 175.328 0.051 0.000 1.074 118 H CA -0.571 55.533 56.048 0.093 0.000 1.203 118 H CB 2.022 31.812 29.762 0.047 0.000 1.558 118 H HN 0.343 nan 8.280 nan 0.000 0.522 119 V N 4.379 124.332 119.914 0.064 0.000 2.448 119 V HA 0.401 4.520 4.120 -0.001 0.000 0.295 119 V C -1.021 174.951 176.094 -0.203 0.000 1.025 119 V CA -0.646 61.639 62.300 -0.026 0.000 0.859 119 V CB 0.606 32.378 31.823 -0.084 0.000 0.988 119 V HN 0.669 nan 8.190 nan 0.000 0.431 120 Y N 1.379 121.775 120.300 0.160 0.000 2.609 120 Y HA 0.723 5.273 4.550 -0.001 0.000 0.342 120 Y C 0.524 176.460 175.900 0.061 0.000 1.058 120 Y CA -0.918 57.251 58.100 0.115 0.000 1.055 120 Y CB 1.650 40.131 38.460 0.035 0.000 1.292 120 Y HN 0.728 nan 8.280 nan 0.000 0.476 121 A N 1.628 124.588 122.820 0.233 0.000 2.561 121 A HA 0.065 4.384 4.320 -0.001 0.000 0.234 121 A C 1.204 178.852 177.584 0.107 0.000 1.055 121 A CA 0.002 52.114 52.037 0.125 0.000 0.756 121 A CB 0.148 19.203 19.000 0.092 0.000 0.986 121 A HN 0.981 nan 8.150 nan 0.000 0.505 122 K N 0.831 121.272 120.400 0.068 0.000 2.059 122 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 122 K C 1.806 178.419 176.600 0.021 0.000 1.050 122 K CA 1.929 58.244 56.287 0.047 0.000 0.927 122 K CB -0.047 32.471 32.500 0.030 0.000 0.714 122 K HN 0.922 nan 8.250 nan 0.000 0.447 123 E N 0.795 121.002 120.200 0.012 0.000 2.418 123 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 123 E C 1.096 177.674 176.600 -0.037 0.000 1.026 123 E CA 1.177 57.571 56.400 -0.011 0.000 0.862 123 E CB 0.027 29.723 29.700 -0.006 0.000 0.799 123 E HN 0.442 nan 8.360 nan 0.000 0.518 124 E N 0.390 120.566 120.200 -0.041 0.000 2.307 124 E HA 0.149 4.498 4.350 -0.001 0.000 0.195 124 E C 1.997 178.451 176.600 -0.243 0.000 0.975 124 E CA 0.475 56.800 56.400 -0.125 0.000 0.878 124 E CB 0.187 29.825 29.700 -0.104 0.000 0.845 124 E HN 0.331 nan 8.360 nan 0.000 0.488 125 A N 1.989 124.723 122.820 -0.143 0.000 1.917 125 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 125 A C 1.638 179.087 177.584 -0.224 0.000 1.182 125 A CA 1.811 53.750 52.037 -0.164 0.000 0.633 125 A CB -0.364 18.661 19.000 0.043 0.000 0.819 125 A HN 0.094 nan 8.150 nan 0.000 0.448 126 D N -0.618 119.690 120.400 -0.153 0.000 2.312 126 D HA -0.091 4.548 4.640 -0.001 0.000 0.211 126 D C 1.782 177.985 176.300 -0.161 0.000 0.964 126 D CA 1.248 55.165 54.000 -0.138 0.000 0.877 126 D CB -0.202 40.546 40.800 -0.086 0.000 0.924 126 D HN 0.784 nan 8.370 nan 0.000 0.515 127 R N -0.165 120.218 120.500 -0.195 0.000 2.427 127 R HA 0.249 4.588 4.340 -0.001 0.000 0.262 127 R C 0.445 176.599 176.300 -0.242 0.000 0.943 127 R CA -0.335 55.657 56.100 -0.180 0.000 1.081 127 R CB 0.634 30.853 30.300 -0.136 0.000 1.166 127 R HN -0.164 nan 8.270 nan 0.000 0.534 128 R N 1.112 121.392 120.500 -0.366 0.000 2.892 128 R HA 0.490 4.830 4.340 -0.001 0.000 0.265 128 R C -2.825 173.270 176.300 -0.341 0.000 1.025 128 R CA -2.739 53.093 56.100 -0.446 0.000 0.982 128 R CB 0.976 30.690 30.300 -0.976 0.000 1.185 128 R HN -0.087 nan 8.270 nan 0.000 0.484 129 P HA 0.121 nan 4.420 nan 0.000 0.272 129 P C -1.889 175.193 177.300 -0.363 0.000 1.223 129 P CA -0.969 62.006 63.100 -0.208 0.000 0.784 129 P CB 0.471 32.123 31.700 -0.080 0.000 0.923 130 P HA 0.154 nan 4.420 nan 0.000 0.267 130 P C 0.896 177.948 177.300 -0.414 0.000 1.289 130 P CA 0.418 63.285 63.100 -0.387 0.000 0.866 130 P CB 0.337 31.832 31.700 -0.342 0.000 1.309 131 L N -0.556 120.396 121.223 -0.452 0.000 2.270 131 L HA 0.044 4.383 4.340 -0.001 0.000 0.210 131 L C 2.611 179.379 176.870 -0.169 0.000 1.104 131 L CA 0.974 55.612 54.840 -0.337 0.000 0.804 131 L CB -0.940 40.940 42.059 -0.299 0.000 0.937 131 L HN -0.067 nan 8.230 nan 0.000 0.450 132 A N 1.405 124.126 122.820 -0.166 0.000 1.917 132 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 132 A C 2.137 179.686 177.584 -0.058 0.000 1.182 132 A CA 2.190 54.160 52.037 -0.112 0.000 0.633 132 A CB -0.527 18.401 19.000 -0.120 0.000 0.819 132 A HN 0.656 nan 8.150 nan 0.000 0.448 133 E N -0.984 119.194 120.200 -0.036 0.000 2.481 133 E HA 0.112 4.461 4.350 -0.001 0.000 0.195 133 E C 0.113 176.728 176.600 0.025 0.000 1.047 133 E CA -0.397 56.004 56.400 0.001 0.000 0.867 133 E CB -0.271 29.439 29.700 0.018 0.000 0.858 133 E HN 0.320 nan 8.360 nan 0.000 0.513 134 L N 2.546 123.787 121.223 0.029 0.000 2.499 134 L HA 0.164 4.503 4.340 -0.001 0.000 0.273 134 L C 0.886 177.782 176.870 0.042 0.000 1.195 134 L CA 0.666 55.543 54.840 0.061 0.000 0.882 134 L CB 0.795 42.901 42.059 0.078 0.000 1.133 134 L HN 0.181 nan 8.230 nan 0.000 0.483 135 G N 5.112 113.939 108.800 0.045 0.000 2.588 135 G HA2 0.398 4.357 3.960 -0.001 0.000 0.278 135 G HA3 0.398 4.357 3.960 -0.001 0.000 0.278 135 G C -2.523 172.395 174.900 0.030 0.000 1.307 135 G CA -0.820 44.302 45.100 0.036 0.000 1.016 135 G HN 0.610 nan 8.290 nan 0.000 0.503 136 P HA 0.140 nan 4.420 nan 0.000 0.272 136 P C -0.364 176.945 177.300 0.015 0.000 1.223 136 P CA -0.309 62.828 63.100 0.061 0.000 0.784 136 P CB 0.782 32.571 31.700 0.148 0.000 0.923 137 E N 3.498 123.718 120.200 0.034 0.000 2.417 137 E HA 0.013 4.362 4.350 -0.001 0.000 0.261 137 E C -1.322 175.304 176.600 0.044 0.000 1.000 137 E CA -1.418 54.990 56.400 0.013 0.000 0.919 137 E CB 0.139 29.850 29.700 0.018 0.000 0.955 137 E HN 0.362 nan 8.360 nan 0.000 0.455 138 P HA -0.091 nan 4.420 nan 0.000 0.221 138 P C 0.911 178.338 177.300 0.210 0.000 1.150 138 P CA 0.883 64.010 63.100 0.045 0.000 0.800 138 P CB 0.328 32.065 31.700 0.061 0.000 0.787 139 L N -0.290 120.986 121.223 0.088 0.000 2.653 139 L HA 0.144 4.483 4.340 -0.001 0.000 0.232 139 L C 1.126 178.046 176.870 0.084 0.000 1.169 139 L CA -0.159 54.724 54.840 0.070 0.000 0.951 139 L CB -0.448 41.609 42.059 -0.004 0.000 1.181 139 L HN 0.021 nan 8.230 nan 0.000 0.460 140 S N -2.339 113.437 115.700 0.127 0.000 2.607 140 S HA 0.515 4.984 4.470 -0.001 0.000 0.303 140 S C -2.023 172.661 174.600 0.139 0.000 1.086 140 S CA -1.332 56.931 58.200 0.106 0.000 0.995 140 S CB 1.884 65.135 63.200 0.086 0.000 1.084 140 S HN -0.194 nan 8.310 nan 0.000 0.507 141 P HA 0.036 nan 4.420 nan 0.000 0.221 141 P C 1.340 178.689 177.300 0.081 0.000 1.145 141 P CA 1.403 64.547 63.100 0.073 0.000 0.795 141 P CB -0.225 31.499 31.700 0.040 0.000 0.775 142 A N -1.374 121.509 122.820 0.105 0.000 2.070 142 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 142 A C 0.930 178.634 177.584 0.199 0.000 1.159 142 A CA 0.499 52.605 52.037 0.115 0.000 0.656 142 A CB -1.293 17.768 19.000 0.101 0.000 0.800 142 A HN 0.275 nan 8.150 nan 0.000 0.453 143 F N 1.516 121.509 119.950 0.072 0.000 2.361 143 F HA 0.482 5.009 4.527 -0.001 0.000 0.364 143 F C 0.354 176.242 175.800 0.146 0.000 1.120 143 F CA -0.262 57.805 58.000 0.111 0.000 1.102 143 F CB 0.896 39.981 39.000 0.143 0.000 1.183 143 F HN 0.143 nan 8.300 nan 0.000 0.476 144 S N 4.828 120.253 115.700 -0.458 0.000 2.704 144 S HA 0.583 5.052 4.470 -0.001 0.000 0.296 144 S C -2.510 171.555 174.600 -0.891 0.000 1.138 144 S CA -1.498 56.276 58.200 -0.710 0.000 0.875 144 S CB 1.993 64.980 63.200 -0.354 0.000 1.151 144 S HN 0.317 nan 8.310 nan 0.000 0.500 145 P HA 0.018 nan 4.420 nan 0.000 0.217 145 P C 1.598 178.725 177.300 -0.288 0.000 1.150 145 P CA 1.993 64.785 63.100 -0.514 0.000 0.832 145 P CB -0.254 31.218 31.700 -0.381 0.000 0.787 146 A N -0.479 122.195 122.820 -0.245 0.000 1.883 146 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 146 A C 2.354 179.876 177.584 -0.102 0.000 1.186 146 A CA 2.026 53.978 52.037 -0.141 0.000 0.624 146 A CB -1.779 17.151 19.000 -0.116 0.000 0.822 146 A HN 0.043 nan 8.150 nan 0.000 0.444 147 V N -0.487 119.359 119.914 -0.113 0.000 2.407 147 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 147 V C 2.483 178.591 176.094 0.022 0.000 1.055 147 V CA 1.943 64.230 62.300 -0.021 0.000 1.049 147 V CB -0.703 31.143 31.823 0.040 0.000 0.662 147 V HN 0.575 nan 8.190 nan 0.000 0.455 148 L N 0.709 121.910 121.223 -0.035 0.000 2.027 148 L HA -0.016 4.323 4.340 -0.001 0.000 0.206 148 L C 2.464 179.340 176.870 0.010 0.000 1.074 148 L CA 2.305 57.172 54.840 0.045 0.000 0.745 148 L CB -0.968 41.095 42.059 0.008 0.000 0.898 148 L HN 0.221 nan 8.230 nan 0.000 0.433 149 A N -1.005 121.794 122.820 -0.035 0.000 1.933 149 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 149 A C 2.288 179.865 177.584 -0.013 0.000 1.175 149 A CA 1.634 53.655 52.037 -0.027 0.000 0.628 149 A CB -0.716 18.256 19.000 -0.046 0.000 0.814 149 A HN 0.546 nan 8.150 nan 0.000 0.444 150 E N -0.000 120.193 120.200 -0.011 0.000 2.118 150 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 150 E C 2.086 178.692 176.600 0.009 0.000 0.992 150 E CA 1.092 57.490 56.400 -0.002 0.000 0.804 150 E CB -0.163 29.537 29.700 -0.001 0.000 0.741 150 E HN 0.416 nan 8.360 nan 0.000 0.458 151 R N -0.217 120.296 120.500 0.022 0.000 2.080 151 R HA 0.086 4.426 4.340 -0.001 0.000 0.222 151 R C 2.287 178.598 176.300 0.019 0.000 1.107 151 R CA 0.984 57.100 56.100 0.026 0.000 0.980 151 R CB -0.870 29.456 30.300 0.043 0.000 0.879 151 R HN 0.183 nan 8.270 nan 0.000 0.439 152 A N 1.290 124.121 122.820 0.018 0.000 1.933 152 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 152 A C 2.268 179.854 177.584 0.004 0.000 1.175 152 A CA 1.884 53.928 52.037 0.011 0.000 0.628 152 A CB -0.679 18.326 19.000 0.009 0.000 0.814 152 A HN 0.204 nan 8.150 nan 0.000 0.444 153 V N -2.606 117.309 119.914 0.001 0.000 2.809 153 V HA -0.084 4.035 4.120 -0.001 0.000 0.256 153 V C 1.715 177.809 176.094 -0.001 0.000 1.080 153 V CA 2.151 64.449 62.300 -0.003 0.000 1.102 153 V CB -0.720 31.099 31.823 -0.007 0.000 0.705 153 V HN 0.477 nan 8.190 nan 0.000 0.475 154 K N 0.342 120.743 120.400 0.002 0.000 2.459 154 K HA 0.162 4.481 4.320 -0.001 0.000 0.193 154 K C 0.764 177.366 176.600 0.004 0.000 1.030 154 K CA 0.786 57.075 56.287 0.003 0.000 1.026 154 K CB 0.220 32.724 32.500 0.006 0.000 0.809 154 K HN 0.578 nan 8.250 nan 0.000 0.504 155 T N -0.504 114.053 114.554 0.004 0.000 2.933 155 T HA 0.253 4.602 4.350 -0.001 0.000 0.305 155 T C -0.339 174.362 174.700 0.002 0.000 1.092 155 T CA -0.760 61.343 62.100 0.005 0.000 1.008 155 T CB 1.488 70.361 68.868 0.008 0.000 1.102 155 T HN -0.103 nan 8.240 nan 0.000 0.469 156 K N 1.842 122.243 120.400 0.001 0.000 2.404 156 K HA 0.150 4.469 4.320 -0.001 0.000 0.194 156 K C 1.110 177.709 176.600 -0.001 0.000 1.023 156 K CA -0.299 55.987 56.287 -0.001 0.000 1.094 156 K CB 0.225 32.724 32.500 -0.002 0.000 0.841 156 K HN 0.526 nan 8.250 nan 0.000 0.523 157 R N 1.752 122.253 120.500 0.002 0.000 2.756 157 R HA 0.012 4.351 4.340 -0.001 0.000 0.264 157 R C 0.017 176.318 176.300 0.002 0.000 1.026 157 R CA 0.082 56.184 56.100 0.003 0.000 1.121 157 R CB 0.104 30.409 30.300 0.008 0.000 0.999 157 R HN -0.078 nan 8.270 nan 0.000 0.449 158 S N 1.130 116.831 115.700 0.000 0.000 2.563 158 S HA -0.075 4.394 4.470 -0.001 0.000 0.284 158 S C 1.177 175.780 174.600 0.004 0.000 1.331 158 S CA -0.322 57.877 58.200 -0.003 0.000 1.047 158 S CB 1.522 64.719 63.200 -0.005 0.000 0.859 158 S HN 0.618 nan 8.310 nan 0.000 0.514 159 V N 2.977 122.892 119.914 0.002 0.000 2.490 159 V HA -0.148 3.971 4.120 -0.001 0.000 0.250 159 V C 2.518 178.622 176.094 0.016 0.000 1.061 159 V CA 2.448 64.752 62.300 0.008 0.000 1.064 159 V CB -0.973 30.853 31.823 0.006 0.000 0.670 159 V HN 1.078 nan 8.190 nan 0.000 0.461 160 K N 0.204 120.618 120.400 0.023 0.000 2.026 160 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 160 K C 2.160 178.783 176.600 0.039 0.000 1.048 160 K CA 1.793 58.105 56.287 0.042 0.000 0.929 160 K CB -0.574 31.957 32.500 0.051 0.000 0.713 160 K HN 0.523 nan 8.250 nan 0.000 0.439 161 A N 1.130 123.967 122.820 0.029 0.000 1.940 161 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 161 A C 2.099 179.699 177.584 0.026 0.000 1.176 161 A CA 1.549 53.603 52.037 0.028 0.000 0.631 161 A CB -0.704 18.308 19.000 0.021 0.000 0.814 161 A HN 0.419 nan 8.150 nan 0.000 0.446 162 L N -0.228 121.007 121.223 0.020 0.000 2.012 162 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 162 L C 2.271 179.147 176.870 0.010 0.000 1.073 162 L CA 1.848 56.698 54.840 0.017 0.000 0.748 162 L CB -0.315 41.753 42.059 0.015 0.000 0.891 162 L HN 0.423 nan 8.230 nan 0.000 0.431 163 L N -1.326 119.897 121.223 -0.001 0.000 2.291 163 L HA -0.138 4.201 4.340 -0.001 0.000 0.214 163 L C 2.202 179.083 176.870 0.019 0.000 1.120 163 L CA 0.545 55.360 54.840 -0.041 0.000 0.799 163 L CB -0.406 41.604 42.059 -0.082 0.000 0.925 163 L HN 0.299 nan 8.230 nan 0.000 0.446 164 L N -0.708 120.546 121.223 0.052 0.000 2.492 164 L HA -0.004 4.335 4.340 -0.001 0.000 0.223 164 L C 0.652 177.561 176.870 0.065 0.000 1.132 164 L CA 0.071 54.958 54.840 0.077 0.000 0.850 164 L CB -0.177 41.925 42.059 0.071 0.000 0.966 164 L HN 0.146 nan 8.230 nan 0.000 0.454 165 D N 0.017 120.445 120.400 0.046 0.000 2.352 165 D HA 0.005 4.644 4.640 -0.001 0.000 0.245 165 D C 1.303 177.632 176.300 0.048 0.000 1.224 165 D CA -0.308 53.719 54.000 0.045 0.000 0.879 165 D CB 1.226 42.047 40.800 0.035 0.000 1.057 165 D HN 0.266 nan 8.370 nan 0.000 0.491 166 C N 2.007 121.346 119.300 0.065 0.000 2.422 166 C HA -0.103 4.357 4.460 -0.001 0.000 0.286 166 C C 2.221 177.247 174.990 0.060 0.000 1.412 166 C CA 1.001 60.063 59.018 0.073 0.000 1.786 166 C CB -1.720 26.086 27.740 0.110 0.000 1.835 166 C HN 0.702 nan 8.230 nan 0.000 0.533 167 T N -1.251 113.335 114.554 0.053 0.000 3.023 167 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 167 T C 1.565 176.289 174.700 0.039 0.000 1.093 167 T CA 1.386 63.513 62.100 0.045 0.000 1.129 167 T CB -0.518 68.375 68.868 0.041 0.000 0.899 167 T HN 0.422 nan 8.240 nan 0.000 0.491 168 V N 0.584 120.518 119.914 0.033 0.000 2.283 168 V HA 0.235 4.354 4.120 -0.001 0.000 0.243 168 V C 1.190 177.295 176.094 0.018 0.000 1.039 168 V CA 1.082 63.405 62.300 0.039 0.000 1.016 168 V CB 0.116 31.957 31.823 0.031 0.000 0.650 168 V HN 0.528 nan 8.190 nan 0.000 0.449 169 V N -1.262 118.617 119.914 -0.059 0.000 3.000 169 V HA 0.791 4.910 4.120 -0.001 0.000 0.300 169 V C -0.915 175.132 176.094 -0.079 0.000 1.251 169 V CA -0.412 61.766 62.300 -0.204 0.000 0.972 169 V CB 1.763 33.185 31.823 -0.668 0.000 1.065 169 V HN 0.330 nan 8.190 nan 0.000 0.431 170 A N 3.767 126.553 122.820 -0.056 0.000 2.340 170 A HA 0.759 5.078 4.320 -0.001 0.000 0.268 170 A C 1.307 178.909 177.584 0.030 0.000 1.100 170 A CA 0.528 52.571 52.037 0.010 0.000 0.803 170 A CB 0.760 19.767 19.000 0.012 0.000 1.043 170 A HN 2.665 nan 8.150 nan 0.000 0.488 171 G N -0.017 108.789 108.800 0.010 0.000 2.218 171 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 171 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 171 G C -0.092 174.707 174.900 -0.168 0.000 0.994 171 G CA 0.036 45.069 45.100 -0.113 0.000 0.637 171 G HN 0.615 nan 8.290 nan 0.000 0.505 172 F N 1.683 121.600 119.950 -0.055 0.000 2.408 172 F HA 0.666 5.192 4.527 -0.002 0.000 0.344 172 F C 1.089 176.908 175.800 0.031 0.000 1.112 172 F CA 0.464 58.473 58.000 0.014 0.000 1.096 172 F CB 1.815 40.817 39.000 0.002 0.000 1.129 172 F HN 0.265 nan 8.300 nan 0.000 0.486 173 G N 1.576 110.479 108.800 0.172 0.000 3.262 173 G HA2 0.109 4.068 3.960 -0.001 0.000 0.229 173 G HA3 0.109 4.068 3.960 -0.001 0.000 0.229 173 G C 0.327 175.266 174.900 0.064 0.000 1.280 173 G CA -0.540 44.614 45.100 0.091 0.000 0.951 173 G HN 0.451 nan 8.290 nan 0.000 0.589 174 N N -0.805 117.903 118.700 0.013 0.000 2.166 174 N HA -0.065 4.674 4.740 -0.001 0.000 0.186 174 N C 2.211 177.703 175.510 -0.030 0.000 1.019 174 N CA 1.137 54.225 53.050 0.063 0.000 0.856 174 N CB -0.174 38.399 38.487 0.142 0.000 0.993 174 N HN 0.473 nan 8.380 nan 0.000 0.426 175 I N -1.099 119.223 120.570 -0.413 0.000 2.133 175 I HA -0.266 3.903 4.170 -0.001 0.000 0.238 175 I C 1.330 177.237 176.117 -0.350 0.000 1.074 175 I CA 1.144 62.006 61.300 -0.730 0.000 1.342 175 I CB -0.461 36.764 38.000 -1.291 0.000 1.053 175 I HN 0.155 nan 8.210 nan 0.000 0.404 176 Y N -0.044 120.265 120.300 0.014 0.000 2.457 176 Y HA -0.070 4.479 4.550 -0.001 0.000 0.292 176 Y C 2.496 178.591 175.900 0.326 0.000 1.125 176 Y CA 0.206 58.384 58.100 0.129 0.000 1.254 176 Y CB -0.332 38.074 38.460 -0.090 0.000 1.012 176 Y HN -0.094 nan 8.280 nan 0.000 0.555 177 V N 0.135 120.280 119.914 0.384 0.000 2.270 177 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 177 V C 1.667 177.919 176.094 0.263 0.000 1.043 177 V CA 2.111 64.589 62.300 0.298 0.000 1.014 177 V CB -0.458 31.492 31.823 0.212 0.000 0.645 177 V HN 0.328 nan 8.190 nan 0.000 0.447 178 D N -0.369 120.192 120.400 0.269 0.000 2.117 178 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 178 D C 2.312 178.819 176.300 0.344 0.000 0.987 178 D CA 1.008 55.195 54.000 0.312 0.000 0.829 178 D CB -0.184 40.850 40.800 0.390 0.000 0.961 178 D HN 0.381 nan 8.370 nan 0.000 0.460 179 E N 0.290 120.698 120.200 0.347 0.000 2.072 179 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 179 E C 2.222 179.082 176.600 0.434 0.000 0.985 179 E CA 0.538 57.192 56.400 0.424 0.000 0.801 179 E CB -0.245 29.735 29.700 0.466 0.000 0.750 179 E HN 0.134 nan 8.360 nan 0.000 0.452 180 S N 1.094 117.019 115.700 0.374 0.000 2.368 180 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 180 S C 2.173 176.897 174.600 0.208 0.000 1.029 180 S CA 0.673 59.046 58.200 0.288 0.000 0.988 180 S CB -0.173 63.182 63.200 0.258 0.000 0.838 180 S HN 0.162 nan 8.310 nan 0.000 0.462 181 L N 0.011 121.361 121.223 0.212 0.000 2.056 181 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 181 L C 2.227 179.195 176.870 0.163 0.000 1.078 181 L CA 1.222 56.156 54.840 0.156 0.000 0.749 181 L CB -0.481 41.672 42.059 0.156 0.000 0.901 181 L HN 0.282 nan 8.230 nan 0.000 0.433 182 F N 1.077 121.100 119.950 0.122 0.000 2.069 182 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 182 F C 2.656 178.455 175.800 -0.001 0.000 1.113 182 F CA 1.591 59.640 58.000 0.082 0.000 1.214 182 F CB -0.187 38.881 39.000 0.113 0.000 0.978 182 F HN -0.158 nan 8.300 nan 0.000 0.474 183 R N 0.058 120.579 120.500 0.036 0.000 2.152 183 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 183 R C 2.199 178.405 176.300 -0.157 0.000 1.117 183 R CA 1.056 57.083 56.100 -0.122 0.000 0.981 183 R CB -0.627 29.750 30.300 0.128 0.000 0.870 183 R HN 0.402 nan 8.270 nan 0.000 0.451 184 A N -0.091 122.684 122.820 -0.074 0.000 2.218 184 A HA 0.225 4.544 4.320 -0.001 0.000 0.209 184 A C 1.345 178.868 177.584 -0.102 0.000 1.168 184 A CA 0.655 52.655 52.037 -0.060 0.000 0.804 184 A CB 0.021 19.020 19.000 -0.002 0.000 0.834 184 A HN 0.403 nan 8.150 nan 0.000 0.482 185 G N -0.719 107.977 108.800 -0.174 0.000 2.160 185 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 185 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 185 G C -0.096 174.761 174.900 -0.072 0.000 1.022 185 G CA 0.401 45.401 45.100 -0.166 0.000 0.741 185 G HN 0.499 nan 8.290 nan 0.000 0.508 186 I N 0.362 120.914 120.570 -0.032 0.000 2.406 186 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 186 I C 0.813 176.939 176.117 0.016 0.000 0.999 186 I CA -1.094 60.202 61.300 -0.006 0.000 1.124 186 I CB 1.627 39.627 38.000 0.000 0.000 1.289 186 I HN -0.054 nan 8.210 nan 0.000 0.441 187 L N 8.162 129.379 121.223 -0.010 0.000 2.453 187 L HA 0.144 4.483 4.340 -0.001 0.000 0.272 187 L C -1.141 175.695 176.870 -0.057 0.000 1.182 187 L CA -1.110 53.698 54.840 -0.053 0.000 0.858 187 L CB 0.530 42.521 42.059 -0.113 0.000 1.120 187 L HN 0.430 nan 8.230 nan 0.000 0.474 188 P HA -0.077 nan 4.420 nan 0.000 0.223 188 P C 1.139 178.410 177.300 -0.049 0.000 1.151 188 P CA 0.868 63.954 63.100 -0.023 0.000 0.787 188 P CB 0.229 31.939 31.700 0.016 0.000 0.788 189 G N -0.284 108.453 108.800 -0.104 0.000 2.985 189 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.209 189 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.209 189 G C 0.799 175.665 174.900 -0.057 0.000 1.165 189 G CA -0.256 44.795 45.100 -0.081 0.000 0.776 189 G HN 0.125 nan 8.290 nan 0.000 0.541 190 R N 1.095 121.565 120.500 -0.051 0.000 2.537 190 R HA 0.075 4.414 4.340 -0.001 0.000 0.281 190 R C -2.547 173.741 176.300 -0.021 0.000 0.988 190 R CA -1.172 54.908 56.100 -0.033 0.000 1.077 190 R CB 0.023 30.307 30.300 -0.026 0.000 0.932 190 R HN 0.086 nan 8.270 nan 0.000 0.409 191 P HA -0.005 nan 4.420 nan 0.000 0.268 191 P C 0.233 177.529 177.300 -0.007 0.000 1.204 191 P CA 0.228 63.322 63.100 -0.011 0.000 0.768 191 P CB 0.682 32.377 31.700 -0.010 0.000 0.842 192 A N 4.528 127.346 122.820 -0.003 0.000 1.917 192 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 192 A C 2.069 179.652 177.584 -0.002 0.000 1.182 192 A CA 2.228 54.266 52.037 0.000 0.000 0.633 192 A CB -1.599 17.404 19.000 0.005 0.000 0.819 192 A HN 0.547 nan 8.150 nan 0.000 0.448 193 A N 0.031 122.850 122.820 -0.003 0.000 2.172 193 A HA 0.036 4.355 4.320 -0.001 0.000 0.216 193 A C 2.267 179.847 177.584 -0.007 0.000 1.154 193 A CA 1.797 53.832 52.037 -0.004 0.000 0.701 193 A CB -0.728 18.270 19.000 -0.004 0.000 0.789 193 A HN 1.023 nan 8.150 nan 0.000 0.465 194 S N -0.584 115.111 115.700 -0.008 0.000 2.527 194 S HA 0.218 4.687 4.470 -0.001 0.000 0.222 194 S C 0.553 175.147 174.600 -0.010 0.000 0.985 194 S CA -0.301 57.893 58.200 -0.010 0.000 0.921 194 S CB -0.573 62.620 63.200 -0.011 0.000 0.772 194 S HN 0.385 nan 8.310 nan 0.000 0.529 195 L N 3.565 124.783 121.223 -0.009 0.000 2.410 195 L HA 0.292 4.631 4.340 -0.001 0.000 0.273 195 L C 0.933 177.795 176.870 -0.012 0.000 1.152 195 L CA -0.558 54.276 54.840 -0.010 0.000 0.855 195 L CB 0.644 42.698 42.059 -0.007 0.000 1.129 195 L HN 0.349 nan 8.230 nan 0.000 0.463 196 S N 1.178 116.870 115.700 -0.014 0.000 2.624 196 S HA 0.050 4.519 4.470 -0.001 0.000 0.263 196 S C 1.219 175.808 174.600 -0.019 0.000 1.287 196 S CA -0.121 58.070 58.200 -0.016 0.000 0.990 196 S CB 1.564 64.755 63.200 -0.016 0.000 0.950 196 S HN 0.650 nan 8.310 nan 0.000 0.561 197 S N 0.446 116.134 115.700 -0.021 0.000 2.370 197 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 197 S C 2.077 176.660 174.600 -0.028 0.000 1.033 197 S CA 1.797 59.981 58.200 -0.027 0.000 1.011 197 S CB -0.691 62.492 63.200 -0.028 0.000 0.852 197 S HN 0.732 nan 8.310 nan 0.000 0.457 198 K N 0.686 121.073 120.400 -0.023 0.000 2.057 198 K HA -0.006 4.313 4.320 -0.001 0.000 0.207 198 K C 1.971 178.561 176.600 -0.017 0.000 1.049 198 K CA 1.814 58.089 56.287 -0.020 0.000 0.931 198 K CB -0.804 31.685 32.500 -0.018 0.000 0.714 198 K HN 0.734 nan 8.250 nan 0.000 0.440 199 E N -0.219 119.971 120.200 -0.016 0.000 2.077 199 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 199 E C 2.113 178.709 176.600 -0.007 0.000 0.989 199 E CA 1.689 58.081 56.400 -0.013 0.000 0.800 199 E CB -0.243 29.448 29.700 -0.014 0.000 0.746 199 E HN 0.468 nan 8.360 nan 0.000 0.452 200 I N 1.135 121.698 120.570 -0.012 0.000 2.226 200 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 200 I C 2.213 178.327 176.117 -0.006 0.000 1.100 200 I CA 1.207 62.500 61.300 -0.011 0.000 1.374 200 I CB -0.170 37.814 38.000 -0.027 0.000 1.057 200 I HN 0.100 nan 8.210 nan 0.000 0.413 201 E N 0.289 120.478 120.200 -0.018 0.000 2.072 201 E HA -0.261 4.089 4.350 -0.001 0.000 0.191 201 E C 2.229 178.850 176.600 0.035 0.000 0.985 201 E CA 0.934 57.328 56.400 -0.010 0.000 0.801 201 E CB -0.046 29.638 29.700 -0.027 0.000 0.750 201 E HN 0.204 nan 8.360 nan 0.000 0.452 202 R N 0.872 121.383 120.500 0.018 0.000 2.081 202 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 202 R C 2.162 178.482 176.300 0.032 0.000 1.131 202 R CA 0.881 56.992 56.100 0.018 0.000 0.960 202 R CB -0.532 29.766 30.300 -0.004 0.000 0.856 202 R HN 0.146 nan 8.270 nan 0.000 0.436 203 L N 0.249 121.492 121.223 0.034 0.000 2.056 203 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 203 L C 2.317 179.224 176.870 0.062 0.000 1.078 203 L CA 2.155 57.020 54.840 0.042 0.000 0.749 203 L CB -0.944 41.135 42.059 0.033 0.000 0.901 203 L HN 0.425 nan 8.230 nan 0.000 0.433 204 H N -0.208 118.847 119.070 -0.026 0.000 2.319 204 H HA -0.226 4.329 4.556 -0.001 0.000 0.299 204 H C 2.057 177.397 175.328 0.020 0.000 1.092 204 H CA 2.112 58.128 56.048 -0.053 0.000 1.302 204 H CB 0.069 29.691 29.762 -0.234 0.000 1.373 204 H HN 0.614 nan 8.280 nan 0.000 0.497 205 E N 0.044 120.263 120.200 0.032 0.000 2.058 205 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 205 E C 2.007 178.605 176.600 -0.004 0.000 0.997 205 E CA 1.208 57.615 56.400 0.011 0.000 0.801 205 E CB 0.177 29.916 29.700 0.064 0.000 0.746 205 E HN 0.493 nan 8.360 nan 0.000 0.450 206 E N 0.083 120.303 120.200 0.033 0.000 2.152 206 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 206 E C 2.107 178.778 176.600 0.119 0.000 0.983 206 E CA 0.780 57.227 56.400 0.079 0.000 0.818 206 E CB -0.200 29.553 29.700 0.089 0.000 0.758 206 E HN 0.446 nan 8.360 nan 0.000 0.467 207 M N 0.118 119.778 119.600 0.099 0.000 2.086 207 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 207 M C 2.406 178.860 176.300 0.257 0.000 1.067 207 M CA 1.162 56.591 55.300 0.216 0.000 1.116 207 M CB -0.299 32.319 32.600 0.031 0.000 1.348 207 M HN -0.063 nan 8.290 nan 0.000 0.407 208 V N 0.413 120.370 119.914 0.071 0.000 2.295 208 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 208 V C 2.626 178.724 176.094 0.007 0.000 1.049 208 V CA 2.080 64.394 62.300 0.022 0.000 1.024 208 V CB -1.280 30.478 31.823 -0.109 0.000 0.648 208 V HN 0.534 nan 8.190 nan 0.000 0.447 209 A N -0.217 122.615 122.820 0.021 0.000 1.877 209 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 209 A C 2.409 180.005 177.584 0.020 0.000 1.186 209 A CA 2.654 54.710 52.037 0.033 0.000 0.620 209 A CB -1.082 17.959 19.000 0.070 0.000 0.822 209 A HN 0.513 nan 8.150 nan 0.000 0.443 210 T N 0.411 115.002 114.554 0.062 0.000 2.674 210 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 210 T C 1.826 176.323 174.700 -0.339 0.000 1.039 210 T CA 1.429 63.546 62.100 0.028 0.000 1.150 210 T CB -0.284 68.712 68.868 0.213 0.000 0.864 210 T HN 0.282 nan 8.240 nan 0.000 0.427 211 I N 1.514 121.872 120.570 -0.353 0.000 2.226 211 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 211 I C 2.887 178.716 176.117 -0.481 0.000 1.100 211 I CA 1.430 62.351 61.300 -0.631 0.000 1.374 211 I CB -1.707 35.953 38.000 -0.566 0.000 1.057 211 I HN 0.330 nan 8.210 nan 0.000 0.413 212 G N 0.520 109.156 108.800 -0.272 0.000 2.446 212 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 212 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 212 G C 1.564 176.343 174.900 -0.202 0.000 1.168 212 G CA 0.581 45.566 45.100 -0.191 0.000 0.771 212 G HN 0.428 nan 8.290 nan 0.000 0.551 213 E N 0.509 120.593 120.200 -0.194 0.000 2.077 213 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 213 E C 2.911 179.340 176.600 -0.286 0.000 0.989 213 E CA 0.853 57.176 56.400 -0.129 0.000 0.800 213 E CB -0.202 29.543 29.700 0.075 0.000 0.746 213 E HN 0.417 nan 8.360 nan 0.000 0.452 214 A N 0.852 123.203 122.820 -0.782 0.000 1.930 214 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 214 A C 2.482 179.821 177.584 -0.408 0.000 1.175 214 A CA 0.974 52.440 52.037 -0.952 0.000 0.627 214 A CB -0.550 17.579 19.000 -1.452 0.000 0.815 214 A HN 0.112 nan 8.150 nan 0.000 0.443 215 V N 0.055 119.748 119.914 -0.368 0.000 2.295 215 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 215 V C 2.655 178.685 176.094 -0.106 0.000 1.049 215 V CA 2.051 64.223 62.300 -0.214 0.000 1.024 215 V CB -0.631 31.072 31.823 -0.199 0.000 0.648 215 V HN 0.520 nan 8.190 nan 0.000 0.447 216 M N -0.636 118.909 119.600 -0.093 0.000 2.279 216 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 216 M C 1.739 178.051 176.300 0.020 0.000 1.062 216 M CA 1.438 56.720 55.300 -0.030 0.000 1.099 216 M CB -0.812 31.772 32.600 -0.027 0.000 1.394 216 M HN 0.245 nan 8.290 nan 0.000 0.426 217 K N -0.204 120.226 120.400 0.050 0.000 2.417 217 K HA 0.244 4.563 4.320 -0.001 0.000 0.196 217 K C 0.968 177.659 176.600 0.152 0.000 1.023 217 K CA 0.488 56.862 56.287 0.145 0.000 1.122 217 K CB -0.159 32.521 32.500 0.301 0.000 0.850 217 K HN 0.504 nan 8.250 nan 0.000 0.521 218 G N 1.148 110.005 108.800 0.096 0.000 2.160 218 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.251 218 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.251 218 G C 0.500 175.533 174.900 0.222 0.000 1.008 218 G CA 0.647 45.830 45.100 0.138 0.000 0.724 218 G HN 0.693 nan 8.290 nan 0.000 0.514 219 G N -1.815 107.051 108.800 0.109 0.000 2.757 219 G HA2 0.285 4.244 3.960 -0.001 0.000 0.638 219 G HA3 0.285 4.244 3.960 -0.001 0.000 0.638 219 G C -0.167 174.853 174.900 0.200 0.000 1.344 219 G CA 0.143 45.259 45.100 0.026 0.000 0.855 219 G HN 1.634 nan 8.290 nan 0.000 0.537 220 S N 0.212 115.971 115.700 0.099 0.000 2.438 220 S HA 0.640 5.110 4.470 -0.001 0.000 0.316 220 S C 0.207 174.907 174.600 0.166 0.000 1.084 220 S CA -0.188 58.104 58.200 0.154 0.000 1.107 220 S CB 1.586 64.830 63.200 0.073 0.000 0.981 220 S HN 0.839 nan 8.310 nan 0.000 0.466 221 T N 3.158 117.844 114.554 0.220 0.000 2.794 221 T HA 0.264 4.613 4.350 -0.001 0.000 0.304 221 T C 1.322 176.065 174.700 0.072 0.000 0.973 221 T CA -0.432 61.795 62.100 0.211 0.000 0.972 221 T CB 0.352 69.308 68.868 0.146 0.000 0.952 221 T HN 0.555 nan 8.240 nan 0.000 0.509 222 V N 1.671 121.630 119.914 0.074 0.000 3.570 222 V HA 0.472 4.592 4.120 -0.001 0.000 0.257 222 V C 1.432 177.566 176.094 0.066 0.000 1.272 222 V CA 0.132 62.469 62.300 0.062 0.000 1.079 222 V CB 0.047 31.937 31.823 0.111 0.000 0.829 222 V HN 0.523 nan 8.190 nan 0.000 0.454 223 R N 1.010 121.551 120.500 0.069 0.000 4.126 223 R HA 0.264 4.603 4.340 -0.001 0.000 0.128 223 R C 1.759 178.081 176.300 0.037 0.000 0.687 223 R CA 1.270 57.398 56.100 0.048 0.000 1.049 223 R CB 0.085 30.415 30.300 0.049 0.000 1.559 223 R HN 0.503 nan 8.270 nan 0.000 0.455 224 T N -2.598 111.989 114.554 0.054 0.000 3.087 224 T HA 0.236 4.585 4.350 -0.001 0.000 0.283 224 T C -0.178 174.554 174.700 0.054 0.000 0.956 224 T CA -0.360 61.758 62.100 0.030 0.000 0.894 224 T CB -0.074 68.796 68.868 0.003 0.000 1.160 224 T HN 0.144 nan 8.240 nan 0.000 0.532 225 Y N 3.636 123.935 120.300 -0.002 0.000 2.377 225 Y HA 0.509 5.058 4.550 -0.001 0.000 0.330 225 Y C -0.336 175.575 175.900 0.017 0.000 1.108 225 Y CA -0.672 57.434 58.100 0.010 0.000 1.308 225 Y CB 0.767 39.235 38.460 0.013 0.000 1.216 225 Y HN 0.264 nan 8.280 nan 0.000 0.518 226 V N 3.511 122.921 119.914 -0.840 0.000 3.114 226 V HA 0.548 4.667 4.120 -0.001 0.000 0.308 226 V C -0.836 174.782 176.094 -0.794 0.000 1.168 226 V CA -1.168 60.637 62.300 -0.824 0.000 1.015 226 V CB 1.526 33.160 31.823 -0.315 0.000 1.050 226 V HN 0.988 nan 8.190 nan 0.000 0.433 227 N N 0.522 118.937 118.700 -0.475 0.000 2.285 227 N HA 0.201 4.940 4.740 -0.001 0.000 0.262 227 N C 0.848 176.325 175.510 -0.055 0.000 1.299 227 N CA 0.573 53.531 53.050 -0.154 0.000 0.930 227 N CB -0.335 38.133 38.487 -0.030 0.000 1.157 227 N HN 0.720 nan 8.380 nan 0.000 0.532 228 T N -0.680 113.893 114.554 0.031 0.000 2.929 228 T HA -0.111 4.238 4.350 -0.001 0.000 0.271 228 T C 0.924 175.650 174.700 0.043 0.000 1.085 228 T CA 1.373 63.514 62.100 0.069 0.000 1.125 228 T CB -0.236 68.692 68.868 0.100 0.000 0.874 228 T HN 0.477 nan 8.240 nan 0.000 0.494 229 Q N 0.047 119.857 119.800 0.017 0.000 2.365 229 Q HA 0.373 4.712 4.340 -0.001 0.000 0.203 229 Q C 1.505 177.499 176.000 -0.009 0.000 0.929 229 Q CA 0.360 56.169 55.803 0.011 0.000 0.948 229 Q CB -0.005 28.739 28.738 0.011 0.000 1.043 229 Q HN 0.519 nan 8.270 nan 0.000 0.505 230 G N 0.442 109.222 108.800 -0.034 0.000 2.143 230 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.248 230 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.248 230 G C -0.463 174.394 174.900 -0.073 0.000 0.991 230 G CA -0.011 45.054 45.100 -0.058 0.000 0.689 230 G HN 0.380 nan 8.290 nan 0.000 0.522 231 E N 0.479 120.633 120.200 -0.077 0.000 2.200 231 E HA 0.593 4.942 4.350 -0.001 0.000 0.283 231 E C 0.818 177.355 176.600 -0.106 0.000 1.015 231 E CA -0.055 56.309 56.400 -0.060 0.000 0.819 231 E CB 1.287 30.974 29.700 -0.022 0.000 1.081 231 E HN 0.623 nan 8.360 nan 0.000 0.397 232 A N 2.919 125.701 122.820 -0.064 0.000 2.466 232 A HA 0.390 4.709 4.320 -0.001 0.000 0.238 232 A C 0.744 178.353 177.584 0.040 0.000 1.074 232 A CA 0.295 52.304 52.037 -0.045 0.000 0.774 232 A CB 0.295 19.301 19.000 0.011 0.000 1.015 232 A HN 0.690 nan 8.150 nan 0.000 0.498 233 G N -0.669 108.220 108.800 0.149 0.000 2.621 233 G HA2 0.411 4.370 3.960 -0.001 0.000 0.271 233 G HA3 0.411 4.370 3.960 -0.001 0.000 0.271 233 G C 0.795 175.808 174.900 0.188 0.000 1.236 233 G CA 0.504 45.753 45.100 0.249 0.000 0.958 233 G HN 1.388 nan 8.290 nan 0.000 0.512 234 T N -3.480 111.208 114.554 0.223 0.000 3.058 234 T HA 0.117 4.466 4.350 -0.001 0.000 0.278 234 T C 1.503 176.361 174.700 0.264 0.000 0.974 234 T CA -0.141 62.103 62.100 0.240 0.000 0.893 234 T CB -0.135 68.911 68.868 0.297 0.000 1.138 234 T HN 0.272 nan 8.240 nan 0.000 0.529 235 F N 3.335 123.376 119.950 0.152 0.000 2.333 235 F HA -0.081 4.445 4.527 -0.002 0.000 0.300 235 F C 2.677 178.530 175.800 0.089 0.000 1.083 235 F CA 1.350 59.467 58.000 0.195 0.000 1.395 235 F CB 0.039 39.125 39.000 0.144 0.000 1.056 235 F HN 0.187 nan 8.300 nan 0.000 0.529 236 Q N -0.377 119.374 119.800 -0.081 0.000 2.297 236 Q HA -0.250 4.089 4.340 -0.001 0.000 0.208 236 Q C 1.132 176.876 176.000 -0.426 0.000 0.981 236 Q CA 1.701 57.351 55.803 -0.254 0.000 0.876 236 Q CB -1.265 27.315 28.738 -0.263 0.000 0.921 236 Q HN 0.523 nan 8.270 nan 0.000 0.446 237 H N -0.054 118.864 119.070 -0.254 0.000 2.555 237 H HA 0.083 4.638 4.556 -0.002 0.000 0.269 237 H C 0.661 175.560 175.328 -0.715 0.000 0.988 237 H CA 0.782 56.571 56.048 -0.432 0.000 1.178 237 H CB 0.163 29.669 29.762 -0.427 0.000 1.373 237 H HN 0.511 nan 8.280 nan 0.000 0.588 238 H N -0.019 118.751 119.070 -0.499 0.000 2.542 238 H HA 0.207 4.762 4.556 -0.001 0.000 0.283 238 H C 0.415 175.279 175.328 -0.774 0.000 1.059 238 H CA -0.131 55.487 56.048 -0.717 0.000 1.162 238 H CB 1.069 30.238 29.762 -0.989 0.000 1.539 238 H HN 0.127 nan 8.280 nan 0.000 0.543 239 L N 1.024 121.963 121.223 -0.474 0.000 2.367 239 L HA 0.030 4.369 4.340 -0.001 0.000 0.275 239 L C 0.917 177.584 176.870 -0.338 0.000 1.129 239 L CA -0.214 54.465 54.840 -0.268 0.000 0.839 239 L CB 0.618 42.607 42.059 -0.116 0.000 1.133 239 L HN 0.098 nan 8.230 nan 0.000 0.453 240 Y N 1.997 122.197 120.300 -0.168 0.000 2.397 240 Y HA -0.071 4.478 4.550 -0.001 0.000 0.292 240 Y C 1.797 177.420 175.900 -0.462 0.000 1.115 240 Y CA 1.038 58.896 58.100 -0.404 0.000 1.208 240 Y CB 0.238 38.226 38.460 -0.786 0.000 1.046 240 Y HN 0.545 nan 8.280 nan 0.000 0.552 241 V N -4.964 114.863 119.914 -0.146 0.000 3.165 241 V HA 0.194 4.313 4.120 -0.001 0.000 0.231 241 V C 0.161 176.169 176.094 -0.143 0.000 1.365 241 V CA -0.372 61.855 62.300 -0.121 0.000 1.286 241 V CB -0.914 30.895 31.823 -0.023 0.000 1.081 241 V HN 0.037 nan 8.190 nan 0.000 0.477 242 Y N 3.767 123.919 120.300 -0.248 0.000 2.729 242 Y HA 0.453 5.002 4.550 -0.001 0.000 0.331 242 Y C 1.394 176.944 175.900 -0.584 0.000 1.208 242 Y CA 1.377 59.139 58.100 -0.563 0.000 1.521 242 Y CB 0.293 38.566 38.460 -0.311 0.000 1.233 242 Y HN 0.717 nan 8.280 nan 0.000 0.539 243 G N 5.184 113.038 108.800 -1.577 0.000 2.162 243 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 243 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 243 G C 0.959 175.653 174.900 -0.344 0.000 0.976 243 G CA 0.450 45.080 45.100 -0.784 0.000 0.655 243 G HN 0.695 nan 8.290 nan 0.000 0.533 244 R N 0.468 120.796 120.500 -0.286 0.000 2.427 244 R HA 0.115 4.454 4.340 -0.001 0.000 0.262 244 R C 1.064 177.311 176.300 -0.088 0.000 0.943 244 R CA 0.139 56.149 56.100 -0.150 0.000 1.081 244 R CB 0.213 30.426 30.300 -0.145 0.000 1.166 244 R HN 0.707 nan 8.270 nan 0.000 0.534 245 Q N 0.657 120.432 119.800 -0.041 0.000 2.283 245 Q HA -0.021 4.318 4.340 -0.001 0.000 0.301 245 Q C 0.730 176.697 176.000 -0.055 0.000 1.063 245 Q CA 1.407 57.188 55.803 -0.037 0.000 0.952 245 Q CB 0.525 29.255 28.738 -0.013 0.000 1.166 245 Q HN 0.361 nan 8.270 nan 0.000 0.381 246 G N 2.942 111.705 108.800 -0.062 0.000 2.234 246 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 246 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 246 G C -0.056 174.817 174.900 -0.045 0.000 0.987 246 G CA 0.241 45.311 45.100 -0.050 0.000 0.625 246 G HN 0.703 nan 8.290 nan 0.000 0.532 247 N N 1.676 120.345 118.700 -0.052 0.000 2.493 247 N HA 0.524 5.263 4.740 -0.001 0.000 0.275 247 N C -2.778 172.708 175.510 -0.041 0.000 1.186 247 N CA -1.458 51.564 53.050 -0.046 0.000 0.978 247 N CB 0.882 39.335 38.487 -0.056 0.000 1.184 247 N HN 0.080 nan 8.380 nan 0.000 0.487 248 P HA 0.028 nan 4.420 nan 0.000 0.271 248 P C 0.142 177.437 177.300 -0.007 0.000 1.216 248 P CA -0.400 62.694 63.100 -0.010 0.000 0.776 248 P CB 0.400 32.100 31.700 -0.001 0.000 0.881 249 C N 4.534 123.843 119.300 0.015 0.000 2.611 249 C HA -0.002 4.458 4.460 -0.001 0.000 0.416 249 C C 1.928 176.965 174.990 0.079 0.000 1.366 249 C CA 0.229 59.273 59.018 0.043 0.000 1.761 249 C CB -1.123 26.687 27.740 0.118 0.000 2.619 249 C HN 0.607 nan 8.230 nan 0.000 0.606 250 K N 2.453 122.916 120.400 0.106 0.000 2.283 250 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 250 K C 2.523 179.240 176.600 0.194 0.000 1.048 250 K CA 1.148 57.520 56.287 0.141 0.000 0.948 250 K CB 0.026 32.629 32.500 0.171 0.000 0.742 250 K HN 0.683 nan 8.250 nan 0.000 0.458 251 R N 0.357 121.005 120.500 0.246 0.000 2.123 251 R HA -0.006 4.333 4.340 -0.001 0.000 0.209 251 R C 2.119 178.501 176.300 0.137 0.000 1.078 251 R CA 1.407 57.634 56.100 0.212 0.000 1.028 251 R CB -0.600 29.856 30.300 0.261 0.000 0.939 251 R HN 0.609 nan 8.270 nan 0.000 0.463 252 C N -2.384 116.997 119.300 0.135 0.000 3.559 252 C HA 0.665 5.124 4.460 -0.001 0.000 0.314 252 C C 1.868 176.900 174.990 0.070 0.000 1.419 252 C CA 0.140 59.213 59.018 0.091 0.000 1.775 252 C CB 0.216 28.009 27.740 0.089 0.000 2.430 252 C HN 0.848 nan 8.230 nan 0.000 0.686 253 G N 1.433 110.275 108.800 0.070 0.000 2.184 253 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.264 253 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.264 253 G C 0.089 175.011 174.900 0.035 0.000 0.975 253 G CA 0.693 45.819 45.100 0.045 0.000 0.642 253 G HN 0.691 nan 8.290 nan 0.000 0.536 254 T N 3.265 117.847 114.554 0.047 0.000 2.916 254 T HA 0.443 4.793 4.350 -0.001 0.000 0.303 254 T C -2.047 172.661 174.700 0.014 0.000 1.025 254 T CA -0.253 61.868 62.100 0.034 0.000 1.142 254 T CB 1.365 70.264 68.868 0.051 0.000 0.947 254 T HN 0.105 nan 8.240 nan 0.000 0.544 255 P HA 0.118 nan 4.420 nan 0.000 0.267 255 P C -0.102 177.159 177.300 -0.065 0.000 1.205 255 P CA -0.465 62.616 63.100 -0.032 0.000 0.765 255 P CB 0.253 31.933 31.700 -0.034 0.000 0.828 256 I N 3.148 123.668 120.570 -0.083 0.000 2.648 256 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 256 I C 1.165 177.157 176.117 -0.209 0.000 1.153 256 I CA 0.382 61.599 61.300 -0.139 0.000 1.426 256 I CB -0.512 37.423 38.000 -0.107 0.000 1.381 256 I HN 0.394 nan 8.210 nan 0.000 0.571 257 E N 5.267 125.212 120.200 -0.425 0.000 2.222 257 E HA 0.477 4.826 4.350 -0.001 0.000 0.267 257 E C -0.522 175.803 176.600 -0.457 0.000 0.963 257 E CA -0.965 55.144 56.400 -0.485 0.000 0.837 257 E CB 2.533 31.828 29.700 -0.674 0.000 1.183 257 E HN 0.349 nan 8.360 nan 0.000 0.403 258 K N 1.292 121.556 120.400 -0.226 0.000 2.443 258 K HA 0.387 4.706 4.320 -0.001 0.000 0.252 258 K C -1.055 175.525 176.600 -0.034 0.000 0.933 258 K CA -0.272 55.912 56.287 -0.172 0.000 0.792 258 K CB 1.617 33.992 32.500 -0.210 0.000 1.185 258 K HN 0.705 nan 8.250 nan 0.000 0.425 259 T N -1.578 112.997 114.554 0.035 0.000 2.669 259 T HA 0.496 4.846 4.350 -0.001 0.000 0.283 259 T C -0.853 173.847 174.700 -0.001 0.000 1.019 259 T CA -0.765 61.369 62.100 0.056 0.000 1.039 259 T CB 1.216 70.169 68.868 0.141 0.000 1.374 259 T HN 0.159 nan 8.240 nan 0.000 0.523 260 V N 1.147 121.065 119.914 0.007 0.000 2.398 260 V HA 0.705 4.824 4.120 -0.001 0.000 0.286 260 V C -0.672 175.426 176.094 0.006 0.000 1.026 260 V CA -0.559 61.742 62.300 0.001 0.000 0.868 260 V CB 1.171 32.995 31.823 0.002 0.000 0.982 260 V HN 0.821 nan 8.190 nan 0.000 0.443 261 V N 3.269 123.190 119.914 0.011 0.000 2.760 261 V HA 0.727 4.846 4.120 -0.001 0.000 0.309 261 V C 0.514 176.620 176.094 0.021 0.000 1.077 261 V CA -0.192 62.113 62.300 0.009 0.000 0.910 261 V CB 1.572 33.397 31.823 0.003 0.000 1.008 261 V HN 1.286 nan 8.190 nan 0.000 0.424 262 A N 3.318 126.148 122.820 0.017 0.000 2.799 262 A HA 0.026 4.345 4.320 -0.001 0.000 0.287 262 A C 1.763 179.363 177.584 0.026 0.000 1.484 262 A CA 1.487 53.537 52.037 0.023 0.000 0.813 262 A CB -1.598 17.421 19.000 0.031 0.000 1.009 262 A HN 2.824 nan 8.150 nan 0.000 0.545 263 G N -2.679 106.134 108.800 0.021 0.000 2.155 263 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 263 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 263 G C 0.089 175.007 174.900 0.030 0.000 0.983 263 G CA 1.023 46.136 45.100 0.021 0.000 0.676 263 G HN 1.298 nan 8.290 nan 0.000 0.528 264 R N -0.074 120.449 120.500 0.038 0.000 2.803 264 R HA 0.640 4.979 4.340 -0.001 0.000 0.276 264 R C 0.658 176.979 176.300 0.036 0.000 0.978 264 R CA -0.423 55.709 56.100 0.055 0.000 0.939 264 R CB 0.800 31.150 30.300 0.084 0.000 1.179 264 R HN 0.495 nan 8.270 nan 0.000 0.472 265 G N 0.717 109.536 108.800 0.032 0.000 2.353 265 G HA2 0.239 4.198 3.960 -0.001 0.000 0.239 265 G HA3 0.239 4.198 3.960 -0.001 0.000 0.239 265 G C -0.677 174.158 174.900 -0.108 0.000 1.295 265 G CA 0.388 45.450 45.100 -0.063 0.000 0.884 265 G HN 0.346 nan 8.290 nan 0.000 0.537 266 T N 2.138 116.531 114.554 -0.269 0.000 2.937 266 T HA 0.421 4.770 4.350 -0.001 0.000 0.297 266 T C -1.001 173.586 174.700 -0.189 0.000 0.991 266 T CA -0.495 61.548 62.100 -0.094 0.000 0.990 266 T CB 1.221 70.121 68.868 0.054 0.000 0.991 266 T HN 0.635 nan 8.240 nan 0.000 0.440 267 H N 2.167 121.352 119.070 0.191 0.000 2.495 267 H HA 0.682 5.237 4.556 -0.002 0.000 0.348 267 H C -0.740 174.729 175.328 0.236 0.000 1.113 267 H CA -0.695 55.415 56.048 0.103 0.000 1.195 267 H CB 1.128 30.886 29.762 -0.007 0.000 1.521 267 H HN 0.773 nan 8.280 nan 0.000 0.509 268 Y N -1.172 119.225 120.300 0.163 0.000 2.624 268 Y HA 0.440 4.989 4.550 -0.002 0.000 0.334 268 Y C -1.315 174.685 175.900 0.166 0.000 1.155 268 Y CA -1.556 56.654 58.100 0.183 0.000 1.046 268 Y CB 0.550 39.099 38.460 0.149 0.000 1.316 268 Y HN 0.803 nan 8.280 nan 0.000 0.457 269 C N 5.443 124.937 119.300 0.324 0.000 2.265 269 C HA 0.491 4.950 4.460 -0.001 0.000 0.332 269 C C -1.167 174.015 174.990 0.320 0.000 1.248 269 C CA -2.041 57.124 59.018 0.246 0.000 1.727 269 C CB 0.424 28.406 27.740 0.404 0.000 2.348 269 C HN 0.742 nan 8.230 nan 0.000 0.519 270 P HA -0.064 nan 4.420 nan 0.000 0.237 270 P C 1.183 178.582 177.300 0.166 0.000 1.178 270 P CA 0.959 64.232 63.100 0.289 0.000 0.766 270 P CB 0.000 31.843 31.700 0.239 0.000 0.876 271 R N -0.614 119.967 120.500 0.136 0.000 2.103 271 R HA 0.070 4.410 4.340 -0.001 0.000 0.212 271 R C 1.885 178.224 176.300 0.065 0.000 1.107 271 R CA 0.829 56.982 56.100 0.089 0.000 1.025 271 R CB -0.609 29.735 30.300 0.074 0.000 0.929 271 R HN 0.028 nan 8.270 nan 0.000 0.456 272 C N 1.082 120.430 119.300 0.081 0.000 2.446 272 C HA 0.089 4.548 4.460 -0.001 0.000 0.279 272 C C 0.712 175.658 174.990 -0.073 0.000 1.366 272 C CA 0.227 59.226 59.018 -0.032 0.000 1.763 272 C CB -0.587 27.088 27.740 -0.108 0.000 1.929 272 C HN 0.486 nan 8.230 nan 0.000 0.509 273 Q N 0.016 119.837 119.800 0.036 0.000 2.256 273 Q HA 0.647 4.986 4.340 -0.001 0.000 0.257 273 Q C 0.076 176.095 176.000 0.032 0.000 0.936 273 Q CA 0.004 55.826 55.803 0.031 0.000 0.903 273 Q CB 1.178 29.991 28.738 0.125 0.000 1.263 273 Q HN 0.550 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.499 120.500 -0.002 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 274 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535