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 3h1n_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXAY DLWYWDGIPG RGEFVRLALE AGKIPYRDRA REPGEDXLDD DATA SEQUENCE XRRRRDTPPF APPYLVADGX TIAQTANILL FLGVEHGLAP PDRAGRLWVN DATA SEQUENCE QLQLTIADLT AEAHDVHHPV AAGLYYEDQQ DVALRRAADF RETRXPKFXQ DATA SEQUENCE YFEQALDRPG GWLTDXGRWS YADLSLYHVV EGLLHAFPRR XRTLVHRYPR DATA SEQUENCE LXALHARVAE LPELRGYLAS DRRLPFGDGI FRHYPELDGA 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.534 176.600 -0.111 0.000 1.382 -6 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 -6 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 -5 N N 0.140 118.751 118.700 -0.150 0.000 2.725 -5 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 -5 N C -0.625 174.776 175.510 -0.181 0.000 1.103 -5 N CA 1.135 54.091 53.050 -0.156 0.000 0.707 -5 N CB -1.835 36.593 38.487 -0.099 0.000 1.043 -5 N HN 0.274 nan 8.380 nan 0.000 0.553 -4 L N 0.061 121.115 121.223 -0.283 0.000 2.418 -4 L HA 0.138 4.478 4.340 -0.000 0.000 0.265 -4 L C 2.086 178.698 176.870 -0.429 0.000 1.143 -4 L CA -0.570 54.084 54.840 -0.310 0.000 0.809 -4 L CB 0.220 42.078 42.059 -0.335 0.000 1.124 -4 L HN 0.065 nan 8.230 nan 0.000 0.456 -3 Y N 2.733 122.864 120.300 -0.281 0.000 2.069 -3 Y HA -0.398 4.152 4.550 -0.000 0.000 0.278 -3 Y C 2.160 177.953 175.900 -0.179 0.000 1.175 -3 Y CA 2.314 60.316 58.100 -0.162 0.000 1.134 -3 Y CB -0.337 38.109 38.460 -0.023 0.000 0.965 -3 Y HN 0.596 nan 8.280 nan 0.000 0.498 -2 F N -0.051 119.941 119.950 0.071 0.000 2.373 -2 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 -2 F C 1.756 177.469 175.800 -0.145 0.000 1.080 -2 F CA 1.166 59.154 58.000 -0.020 0.000 1.417 -2 F CB -1.100 37.938 39.000 0.064 0.000 1.070 -2 F HN 0.123 nan 8.300 nan 0.000 0.546 -1 Q N 1.550 121.052 119.800 -0.496 0.000 2.466 -1 Q HA 0.144 4.484 4.340 -0.000 0.000 0.210 -1 Q C 1.402 177.257 176.000 -0.243 0.000 0.961 -1 Q CA 0.256 55.870 55.803 -0.314 0.000 0.953 -1 Q CB -0.035 28.463 28.738 -0.401 0.000 1.011 -1 Q HN 0.592 nan 8.270 nan 0.000 0.516 3 Y N 1.167 121.529 120.300 0.103 0.000 2.301 3 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 3 Y C 0.191 176.128 175.900 0.062 0.000 1.242 3 Y CA -0.581 57.582 58.100 0.104 0.000 1.323 3 Y CB 0.929 39.475 38.460 0.143 0.000 1.266 3 Y HN 0.574 nan 8.280 nan 0.000 0.527 4 D N 2.660 123.183 120.400 0.204 0.000 2.313 4 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 4 D C -1.040 175.239 176.300 -0.036 0.000 1.142 4 D CA -0.345 53.658 54.000 0.005 0.000 0.847 4 D CB 1.520 42.330 40.800 0.017 0.000 1.082 4 D HN 0.202 nan 8.370 nan 0.000 0.480 5 L N 3.598 124.750 121.223 -0.119 0.000 2.282 5 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 5 L C -1.538 175.109 176.870 -0.372 0.000 1.033 5 L CA -0.558 54.207 54.840 -0.125 0.000 0.807 5 L CB 0.769 42.835 42.059 0.012 0.000 1.209 5 L HN 0.298 nan 8.230 nan 0.000 0.423 6 W N 6.248 127.329 121.300 -0.365 0.000 2.362 6 W HA 0.538 5.198 4.660 -0.000 0.000 0.316 6 W C -1.180 175.138 176.519 -0.335 0.000 1.024 6 W CA -0.260 56.770 57.345 -0.526 0.000 1.270 6 W CB 1.100 29.799 29.460 -1.268 0.000 1.273 6 W HN 0.435 nan 8.180 nan 0.000 0.424 7 Y N 2.257 122.490 120.300 -0.112 0.000 2.558 7 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 7 Y C -0.493 175.393 175.900 -0.023 0.000 1.125 7 Y CA -2.020 56.015 58.100 -0.109 0.000 1.039 7 Y CB 1.188 39.655 38.460 0.012 0.000 1.331 7 Y HN 0.280 nan 8.280 nan 0.000 0.456 8 W N 4.421 125.349 121.300 -0.620 0.000 2.391 8 W HA -0.039 4.621 4.660 -0.000 0.000 0.339 8 W C 0.501 176.975 176.519 -0.074 0.000 1.252 8 W CA 0.554 57.704 57.345 -0.325 0.000 1.304 8 W CB 0.359 29.563 29.460 -0.427 0.000 1.179 8 W HN 0.614 nan 8.180 nan 0.000 0.567 9 D N 0.212 120.744 120.400 0.220 0.000 2.358 9 D HA 0.319 4.959 4.640 -0.000 0.000 0.244 9 D C 1.242 177.638 176.300 0.160 0.000 1.163 9 D CA 1.150 55.251 54.000 0.167 0.000 0.945 9 D CB 1.077 41.945 40.800 0.114 0.000 1.152 9 D HN 0.559 nan 8.370 nan 0.000 0.451 10 G N 0.482 109.353 108.800 0.119 0.000 2.241 10 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 10 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 10 G C 0.315 175.268 174.900 0.089 0.000 0.998 10 G CA 0.283 45.434 45.100 0.086 0.000 0.621 10 G HN 0.539 nan 8.290 nan 0.000 0.519 11 I N 0.702 121.359 120.570 0.146 0.000 2.722 11 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 11 I C -1.727 174.533 176.117 0.238 0.000 1.161 11 I CA -2.325 59.078 61.300 0.172 0.000 1.032 11 I CB 2.370 40.485 38.000 0.192 0.000 1.244 11 I HN -0.112 nan 8.210 nan 0.000 0.421 12 P HA 0.049 nan 4.420 nan 0.000 0.213 12 P C 0.674 178.125 177.300 0.252 0.000 1.170 12 P CA 1.469 64.650 63.100 0.134 0.000 0.893 12 P CB -0.064 31.649 31.700 0.023 0.000 0.784 13 G N -0.430 108.597 108.800 0.377 0.000 2.578 13 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.275 13 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.275 13 G C 0.947 175.977 174.900 0.218 0.000 1.271 13 G CA 0.482 45.832 45.100 0.417 0.000 0.941 13 G HN 0.221 nan 8.290 nan 0.000 0.564 14 R N 0.628 121.173 120.500 0.075 0.000 2.148 14 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 14 R C 2.982 179.142 176.300 -0.233 0.000 1.103 14 R CA 1.359 57.503 56.100 0.074 0.000 0.983 14 R CB -0.602 29.744 30.300 0.077 0.000 0.874 14 R HN 0.693 nan 8.270 nan 0.000 0.451 15 G N 1.145 109.302 108.800 -1.072 0.000 2.432 15 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 15 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 15 G C 1.270 175.989 174.900 -0.302 0.000 1.135 15 G CA 0.645 45.291 45.100 -0.756 0.000 0.767 15 G HN 0.247 nan 8.290 nan 0.000 0.550 16 E N 0.330 120.365 120.200 -0.273 0.000 2.130 16 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 16 E C 1.981 178.331 176.600 -0.415 0.000 0.998 16 E CA 0.925 57.109 56.400 -0.361 0.000 0.806 16 E CB -0.416 28.950 29.700 -0.556 0.000 0.738 16 E HN 0.508 nan 8.360 nan 0.000 0.459 17 F N -0.817 119.011 119.950 -0.202 0.000 2.171 17 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 17 F C 2.280 177.991 175.800 -0.147 0.000 1.090 17 F CA 0.942 58.872 58.000 -0.116 0.000 1.293 17 F CB -0.553 38.437 39.000 -0.017 0.000 1.013 17 F HN -0.044 nan 8.300 nan 0.000 0.486 18 V N -0.099 119.812 119.914 -0.005 0.000 2.323 18 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 18 V C 2.452 178.396 176.094 -0.250 0.000 1.041 18 V CA 1.879 64.108 62.300 -0.117 0.000 1.025 18 V CB -0.654 31.095 31.823 -0.123 0.000 0.656 18 V HN 0.203 nan 8.190 nan 0.000 0.451 19 R N -0.170 120.145 120.500 -0.310 0.000 2.081 19 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 19 R C 2.283 178.270 176.300 -0.522 0.000 1.131 19 R CA 1.494 57.311 56.100 -0.472 0.000 0.960 19 R CB -0.328 29.778 30.300 -0.324 0.000 0.856 19 R HN 0.438 nan 8.270 nan 0.000 0.436 20 L N -0.068 120.926 121.223 -0.382 0.000 2.042 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 20 L C 2.639 179.333 176.870 -0.294 0.000 1.076 20 L CA 1.485 56.124 54.840 -0.336 0.000 0.749 20 L CB -0.518 41.429 42.059 -0.187 0.000 0.893 20 L HN 0.344 nan 8.230 nan 0.000 0.432 21 A N -0.116 122.590 122.820 -0.190 0.000 1.898 21 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 21 A C 2.229 179.736 177.584 -0.129 0.000 1.181 21 A CA 1.219 53.206 52.037 -0.083 0.000 0.620 21 A CB -0.642 18.358 19.000 -0.000 0.000 0.819 21 A HN 0.341 nan 8.150 nan 0.000 0.442 22 L N -0.528 120.538 121.223 -0.263 0.000 2.046 22 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 22 L C 2.719 179.454 176.870 -0.224 0.000 1.077 22 L CA 1.424 56.079 54.840 -0.308 0.000 0.747 22 L CB -0.571 41.089 42.059 -0.664 0.000 0.896 22 L HN 0.393 nan 8.230 nan 0.000 0.432 23 E N 0.211 120.227 120.200 -0.307 0.000 2.028 23 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 23 E C 2.318 178.828 176.600 -0.151 0.000 0.988 23 E CA 1.397 57.655 56.400 -0.237 0.000 0.799 23 E CB -0.195 29.189 29.700 -0.526 0.000 0.755 23 E HN 0.460 nan 8.360 nan 0.000 0.447 24 A N 1.138 123.837 122.820 -0.202 0.000 1.930 24 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 24 A C 2.409 180.062 177.584 0.115 0.000 1.175 24 A CA 1.709 53.643 52.037 -0.173 0.000 0.627 24 A CB -0.878 17.764 19.000 -0.596 0.000 0.815 24 A HN 0.320 nan 8.150 nan 0.000 0.443 25 G N -1.166 107.725 108.800 0.152 0.000 2.598 25 G HA2 0.052 4.012 3.960 -0.000 0.000 0.215 25 G HA3 0.052 4.012 3.960 -0.000 0.000 0.215 25 G C 0.683 175.588 174.900 0.009 0.000 1.131 25 G CA 0.570 45.765 45.100 0.159 0.000 0.785 25 G HN 0.546 nan 8.290 nan 0.000 0.539 26 K N -0.844 119.540 120.400 -0.025 0.000 3.096 26 K HA -0.169 4.151 4.320 -0.000 0.000 0.266 26 K C -0.426 176.109 176.600 -0.108 0.000 1.043 26 K CA 0.266 56.517 56.287 -0.059 0.000 0.758 26 K CB -1.613 30.851 32.500 -0.060 0.000 1.260 26 K HN 0.392 nan 8.250 nan 0.000 0.481 27 I N 1.247 121.733 120.570 -0.140 0.000 2.304 27 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 27 I C -1.954 174.112 176.117 -0.086 0.000 1.018 27 I CA -2.514 58.638 61.300 -0.248 0.000 1.260 27 I CB 0.946 38.689 38.000 -0.428 0.000 1.390 27 I HN -0.145 nan 8.210 nan 0.000 0.475 28 P HA 0.089 nan 4.420 nan 0.000 0.268 28 P C -1.387 175.939 177.300 0.043 0.000 1.204 28 P CA 0.326 63.437 63.100 0.019 0.000 0.768 28 P CB 0.178 31.899 31.700 0.036 0.000 0.842 29 Y N 0.143 120.387 120.300 -0.093 0.000 2.638 29 Y HA 0.726 5.276 4.550 -0.000 0.000 0.335 29 Y C -1.056 174.797 175.900 -0.079 0.000 1.155 29 Y CA -1.472 56.589 58.100 -0.064 0.000 1.046 29 Y CB 1.328 39.772 38.460 -0.028 0.000 1.303 29 Y HN 0.010 nan 8.280 nan 0.000 0.460 30 R N 1.819 122.238 120.500 -0.135 0.000 2.437 30 R HA 0.227 4.567 4.340 -0.000 0.000 0.310 30 R C -1.488 174.687 176.300 -0.209 0.000 0.955 30 R CA -0.832 55.099 56.100 -0.280 0.000 0.851 30 R CB 1.429 31.598 30.300 -0.218 0.000 1.161 30 R HN 0.830 nan 8.270 nan 0.000 0.446 31 D N 3.574 123.821 120.400 -0.255 0.000 2.517 31 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 31 D C 0.890 177.018 176.300 -0.286 0.000 1.158 31 D CA -0.133 53.786 54.000 -0.134 0.000 0.992 31 D CB 0.528 41.318 40.800 -0.016 0.000 1.058 31 D HN 0.158 nan 8.370 nan 0.000 0.516 32 R N 1.845 122.009 120.500 -0.560 0.000 2.091 32 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 32 R C 1.691 177.666 176.300 -0.541 0.000 1.136 32 R CA 1.048 56.658 56.100 -0.816 0.000 0.959 32 R CB -0.669 28.506 30.300 -1.875 0.000 0.856 32 R HN 0.366 nan 8.270 nan 0.000 0.437 33 A N 1.054 123.647 122.820 -0.378 0.000 2.172 33 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 33 A C 1.843 179.416 177.584 -0.018 0.000 1.154 33 A CA 0.797 52.805 52.037 -0.048 0.000 0.701 33 A CB -0.225 18.807 19.000 0.053 0.000 0.789 33 A HN 0.219 nan 8.150 nan 0.000 0.465 34 R N -0.004 120.459 120.500 -0.061 0.000 2.312 34 R HA 0.115 4.455 4.340 -0.000 0.000 0.205 34 R C -0.319 175.957 176.300 -0.039 0.000 0.904 34 R CA -0.005 56.081 56.100 -0.023 0.000 1.052 34 R CB 0.271 30.564 30.300 -0.012 0.000 1.014 34 R HN 0.592 nan 8.270 nan 0.000 0.503 35 E N 0.943 121.101 120.200 -0.071 0.000 2.343 35 E HA 0.063 4.413 4.350 -0.000 0.000 0.269 35 E C -1.818 174.768 176.600 -0.024 0.000 1.047 35 E CA -1.954 54.408 56.400 -0.063 0.000 0.874 35 E CB 0.818 30.460 29.700 -0.098 0.000 1.033 35 E HN -0.175 nan 8.360 nan 0.000 0.409 36 P HA -0.190 nan 4.420 nan 0.000 0.217 36 P C 0.907 178.214 177.300 0.013 0.000 1.162 36 P CA 1.341 64.441 63.100 -0.001 0.000 0.901 36 P CB 0.081 31.777 31.700 -0.007 0.000 0.793 37 G N -0.609 108.199 108.800 0.013 0.000 3.440 37 G HA2 0.102 4.062 3.960 -0.000 0.000 0.263 37 G HA3 0.102 4.062 3.960 -0.000 0.000 0.263 37 G C -0.184 174.749 174.900 0.056 0.000 1.236 37 G CA -0.210 44.907 45.100 0.029 0.000 0.927 37 G HN 0.319 nan 8.290 nan 0.000 0.530 38 E N 0.263 120.501 120.200 0.063 0.000 2.398 38 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 38 E C -0.467 176.226 176.600 0.153 0.000 1.046 38 E CA -0.445 56.030 56.400 0.124 0.000 0.908 38 E CB 1.250 31.011 29.700 0.102 0.000 0.963 38 E HN 0.023 nan 8.360 nan 0.000 0.431 42 D N 1.323 121.665 120.400 -0.096 0.000 2.178 42 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 42 D C 0.624 176.825 176.300 -0.165 0.000 0.974 42 D CA 0.985 54.925 54.000 -0.100 0.000 0.841 42 D CB 0.104 40.872 40.800 -0.053 0.000 0.953 42 D HN 0.477 nan 8.370 nan 0.000 0.478 46 R N 2.226 122.629 120.500 -0.161 0.000 2.698 46 R HA 0.126 4.466 4.340 -0.000 0.000 0.266 46 R C -0.079 176.149 176.300 -0.120 0.000 1.026 46 R CA -0.083 55.940 56.100 -0.128 0.000 1.102 46 R CB 0.538 30.760 30.300 -0.131 0.000 0.978 46 R HN 0.074 nan 8.270 nan 0.000 0.436 47 R N 2.386 122.834 120.500 -0.087 0.000 2.421 47 R HA 0.033 4.373 4.340 -0.000 0.000 0.305 47 R C -0.545 175.707 176.300 -0.080 0.000 1.039 47 R CA 0.507 56.561 56.100 -0.076 0.000 1.003 47 R CB 0.397 30.664 30.300 -0.055 0.000 0.959 47 R HN 0.461 nan 8.270 nan 0.000 0.427 48 R N 2.162 122.609 120.500 -0.088 0.000 2.795 48 R HA 0.200 4.540 4.340 -0.000 0.000 0.275 48 R C -0.020 176.239 176.300 -0.069 0.000 0.981 48 R CA -0.820 55.228 56.100 -0.087 0.000 0.917 48 R CB 1.476 31.701 30.300 -0.125 0.000 1.202 48 R HN 0.575 nan 8.270 nan 0.000 0.469 49 D N 0.275 120.640 120.400 -0.058 0.000 2.224 49 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 49 D C 0.247 176.515 176.300 -0.053 0.000 0.965 49 D CA 1.457 55.428 54.000 -0.048 0.000 0.852 49 D CB 0.379 41.155 40.800 -0.039 0.000 0.947 49 D HN 0.594 nan 8.370 nan 0.000 0.494 50 T N -0.113 114.401 114.554 -0.067 0.000 3.327 50 T HA 0.320 4.670 4.350 -0.000 0.000 0.373 50 T C -2.863 171.777 174.700 -0.100 0.000 1.589 50 T CA -1.758 60.300 62.100 -0.071 0.000 1.497 50 T CB 1.775 70.603 68.868 -0.067 0.000 1.032 50 T HN -0.194 nan 8.240 nan 0.000 0.640 51 P HA 0.331 nan 4.420 nan 0.000 0.271 51 P C -2.557 174.659 177.300 -0.140 0.000 1.216 51 P CA -1.132 61.879 63.100 -0.149 0.000 0.771 51 P CB -0.007 31.626 31.700 -0.111 0.000 0.864 52 P HA 0.132 nan 4.420 nan 0.000 0.271 52 P C 0.440 177.700 177.300 -0.066 0.000 1.216 52 P CA -0.242 62.747 63.100 -0.184 0.000 0.776 52 P CB 0.345 31.769 31.700 -0.461 0.000 0.881 53 F N 2.283 122.177 119.950 -0.093 0.000 2.234 53 F HA 0.259 4.785 4.527 -0.000 0.000 0.296 53 F C 0.621 176.404 175.800 -0.029 0.000 1.089 53 F CA 1.205 59.173 58.000 -0.053 0.000 1.343 53 F CB 0.085 39.072 39.000 -0.021 0.000 1.040 53 F HN 0.445 nan 8.300 nan 0.000 0.498 54 A N -0.820 122.041 122.820 0.068 0.000 2.610 54 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 54 A C -2.747 174.921 177.584 0.140 0.000 1.086 54 A CA -1.337 50.716 52.037 0.026 0.000 0.677 54 A CB 0.154 19.224 19.000 0.118 0.000 1.278 54 A HN -0.066 nan 8.150 nan 0.000 0.414 55 P HA 0.389 nan 4.420 nan 0.000 0.272 55 P C -2.571 174.955 177.300 0.376 0.000 1.240 55 P CA -0.939 62.280 63.100 0.199 0.000 0.791 55 P CB -0.125 31.419 31.700 -0.261 0.000 0.978 56 P HA 0.147 nan 4.420 nan 0.000 0.274 56 P C -1.366 176.100 177.300 0.276 0.000 1.231 56 P CA 0.060 63.339 63.100 0.298 0.000 0.790 56 P CB 0.325 32.084 31.700 0.099 0.000 0.951 57 Y N 0.149 120.531 120.300 0.136 0.000 2.553 57 Y HA 0.765 5.315 4.550 -0.000 0.000 0.347 57 Y C -1.607 174.376 175.900 0.138 0.000 1.019 57 Y CA -1.714 56.442 58.100 0.094 0.000 1.032 57 Y CB 1.341 39.825 38.460 0.040 0.000 1.284 57 Y HN 0.201 nan 8.280 nan 0.000 0.466 58 L N 2.837 124.170 121.223 0.183 0.000 2.381 58 L HA 0.737 5.077 4.340 -0.000 0.000 0.274 58 L C -1.518 175.392 176.870 0.066 0.000 0.988 58 L CA -0.759 54.127 54.840 0.078 0.000 0.824 58 L CB 2.020 44.066 42.059 -0.021 0.000 1.263 58 L HN 0.693 nan 8.230 nan 0.000 0.410 59 V N 4.718 124.701 119.914 0.115 0.000 2.350 59 V HA 0.870 4.990 4.120 -0.000 0.000 0.276 59 V C 0.050 176.126 176.094 -0.029 0.000 1.028 59 V CA -0.123 62.227 62.300 0.083 0.000 0.860 59 V CB 0.867 32.822 31.823 0.220 0.000 0.990 59 V HN 0.908 nan 8.190 nan 0.000 0.453 60 A N 3.353 126.062 122.820 -0.185 0.000 2.437 60 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 60 A C -0.153 177.339 177.584 -0.153 0.000 1.038 60 A CA -0.544 51.323 52.037 -0.283 0.000 0.708 60 A CB 0.931 19.369 19.000 -0.936 0.000 1.251 60 A HN 0.772 nan 8.150 nan 0.000 0.409 61 D N 1.023 121.448 120.400 0.042 0.000 2.811 61 D HA -0.084 4.556 4.640 -0.000 0.000 0.231 61 D C 0.869 177.169 176.300 0.001 0.000 1.157 61 D CA 3.025 57.053 54.000 0.047 0.000 0.716 61 D CB -1.384 39.447 40.800 0.051 0.000 1.077 61 D HN 2.258 nan 8.370 nan 0.000 0.428 65 I N 2.836 123.372 120.570 -0.057 0.000 2.362 65 I HA 0.782 4.952 4.170 -0.000 0.000 0.289 65 I C 0.509 176.647 176.117 0.036 0.000 0.994 65 I CA -0.597 60.661 61.300 -0.069 0.000 1.158 65 I CB 1.439 39.330 38.000 -0.183 0.000 1.315 65 I HN 0.752 nan 8.210 nan 0.000 0.451 66 A N 4.964 127.807 122.820 0.038 0.000 2.347 66 A HA 0.811 5.131 4.320 -0.000 0.000 0.301 66 A C -0.901 176.720 177.584 0.062 0.000 1.163 66 A CA -0.447 51.646 52.037 0.093 0.000 0.860 66 A CB 1.229 20.282 19.000 0.088 0.000 1.367 66 A HN 0.627 nan 8.150 nan 0.000 0.461 67 Q N -0.703 119.147 119.800 0.084 0.000 2.979 67 Q HA -0.118 4.222 4.340 -0.000 0.000 0.108 67 Q C 0.713 176.731 176.000 0.029 0.000 1.574 67 Q CA 0.827 56.663 55.803 0.056 0.000 0.387 67 Q CB -1.560 27.195 28.738 0.029 0.000 0.612 67 Q HN 1.056 nan 8.270 nan 0.000 0.321 68 T N 1.192 115.758 114.554 0.018 0.000 2.653 68 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 68 T C 1.585 176.253 174.700 -0.053 0.000 1.035 68 T CA 2.204 64.291 62.100 -0.021 0.000 1.154 68 T CB -0.067 68.770 68.868 -0.051 0.000 0.862 68 T HN 0.744 nan 8.240 nan 0.000 0.441 69 A N 1.522 124.314 122.820 -0.048 0.000 1.969 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 69 A C 2.201 179.771 177.584 -0.023 0.000 1.169 69 A CA 1.854 53.873 52.037 -0.031 0.000 0.635 69 A CB -0.759 18.244 19.000 0.004 0.000 0.810 69 A HN 0.487 nan 8.150 nan 0.000 0.445 70 N N 0.159 118.856 118.700 -0.006 0.000 2.142 70 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 70 N C 1.449 176.967 175.510 0.014 0.000 1.023 70 N CA 1.632 54.689 53.050 0.012 0.000 0.852 70 N CB -0.370 38.125 38.487 0.013 0.000 0.998 70 N HN 0.507 nan 8.380 nan 0.000 0.424 71 I N 0.092 120.660 120.570 -0.004 0.000 2.226 71 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 71 I C 1.926 178.029 176.117 -0.022 0.000 1.100 71 I CA 0.854 62.164 61.300 0.016 0.000 1.374 71 I CB -0.238 37.762 38.000 0.000 0.000 1.057 71 I HN 0.157 nan 8.210 nan 0.000 0.413 72 L N -0.241 120.860 121.223 -0.204 0.000 2.093 72 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 72 L C 2.532 179.013 176.870 -0.648 0.000 1.085 72 L CA 0.719 55.206 54.840 -0.589 0.000 0.755 72 L CB -0.510 40.989 42.059 -0.933 0.000 0.904 72 L HN 0.261 nan 8.230 nan 0.000 0.435 73 L N -0.275 120.802 121.223 -0.244 0.000 2.013 73 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 73 L C 2.403 179.313 176.870 0.067 0.000 1.073 73 L CA 1.856 56.716 54.840 0.033 0.000 0.753 73 L CB -0.639 41.477 42.059 0.096 0.000 0.890 73 L HN 0.188 nan 8.230 nan 0.000 0.432 74 F N -0.320 119.594 119.950 -0.059 0.000 2.075 74 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 74 F C 2.032 177.833 175.800 0.002 0.000 1.113 74 F CA 1.975 59.954 58.000 -0.036 0.000 1.218 74 F CB -0.549 38.411 39.000 -0.067 0.000 0.984 74 F HN 0.059 nan 8.300 nan 0.000 0.472 75 L N 0.204 121.259 121.223 -0.280 0.000 2.083 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 75 L C 2.853 179.661 176.870 -0.103 0.000 1.083 75 L CA 1.258 55.955 54.840 -0.237 0.000 0.752 75 L CB -1.758 40.266 42.059 -0.058 0.000 0.899 75 L HN 0.393 nan 8.230 nan 0.000 0.433 76 G N 0.427 109.227 108.800 -0.001 0.000 2.476 76 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 76 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 76 G C 1.655 176.570 174.900 0.025 0.000 1.164 76 G CA 1.490 46.699 45.100 0.182 0.000 0.768 76 G HN 0.359 nan 8.290 nan 0.000 0.560 77 V N -1.068 118.819 119.914 -0.044 0.000 2.407 77 V HA 0.086 4.205 4.120 -0.000 0.000 0.245 77 V C 2.406 178.392 176.094 -0.179 0.000 1.041 77 V CA 2.416 64.671 62.300 -0.075 0.000 1.040 77 V CB -0.333 31.473 31.823 -0.029 0.000 0.671 77 V HN 0.317 nan 8.190 nan 0.000 0.455 78 E N 0.296 120.274 120.200 -0.371 0.000 2.107 78 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 78 E C 1.910 178.163 176.600 -0.577 0.000 0.982 78 E CA 1.626 57.697 56.400 -0.547 0.000 0.809 78 E CB -0.195 28.910 29.700 -0.991 0.000 0.756 78 E HN 0.821 nan 8.360 nan 0.000 0.459 79 H N -1.897 117.064 119.070 -0.181 0.000 2.785 79 H HA 0.316 4.872 4.556 -0.000 0.000 0.268 79 H C 0.605 175.870 175.328 -0.105 0.000 1.153 79 H CA 0.408 56.389 56.048 -0.111 0.000 1.111 79 H CB 1.016 30.728 29.762 -0.084 0.000 1.633 79 H HN 0.267 nan 8.280 nan 0.000 0.576 80 G N 1.916 110.693 108.800 -0.038 0.000 2.221 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 80 G C 0.795 175.622 174.900 -0.122 0.000 1.041 80 G CA 0.320 45.373 45.100 -0.078 0.000 0.807 80 G HN 0.420 nan 8.290 nan 0.000 0.502 81 L N -0.763 120.436 121.223 -0.039 0.000 2.629 81 L HA 0.572 4.912 4.340 -0.000 0.000 0.230 81 L C 1.201 178.066 176.870 -0.008 0.000 1.151 81 L CA 0.663 55.482 54.840 -0.035 0.000 0.924 81 L CB -0.323 41.852 42.059 0.192 0.000 1.137 81 L HN 0.611 nan 8.230 nan 0.000 0.457 82 A N -0.710 122.081 122.820 -0.048 0.000 2.609 82 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 82 A C -2.708 174.832 177.584 -0.072 0.000 1.096 82 A CA -1.201 50.784 52.037 -0.086 0.000 0.684 82 A CB 0.964 19.967 19.000 0.005 0.000 1.282 82 A HN -0.150 nan 8.150 nan 0.000 0.412 83 P HA 0.176 nan 4.420 nan 0.000 0.269 83 P C -1.998 175.292 177.300 -0.017 0.000 1.211 83 P CA -0.567 62.516 63.100 -0.029 0.000 0.781 83 P CB 0.223 31.933 31.700 0.016 0.000 0.877 84 P HA -0.038 nan 4.420 nan 0.000 0.227 84 P C -0.064 177.237 177.300 0.001 0.000 1.161 84 P CA 1.167 64.258 63.100 -0.015 0.000 0.788 84 P CB -0.044 31.642 31.700 -0.022 0.000 0.822 85 D N -1.230 119.176 120.400 0.010 0.000 2.294 85 D HA 0.120 4.760 4.640 -0.000 0.000 0.250 85 D C 1.007 177.327 176.300 0.033 0.000 1.058 85 D CA -0.653 53.358 54.000 0.018 0.000 0.950 85 D CB 1.628 42.438 40.800 0.017 0.000 1.158 85 D HN -0.094 nan 8.370 nan 0.000 0.453 86 R N 0.739 121.260 120.500 0.035 0.000 2.083 86 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 86 R C 2.179 178.518 176.300 0.065 0.000 1.137 86 R CA 1.840 57.969 56.100 0.048 0.000 0.951 86 R CB -0.600 29.724 30.300 0.040 0.000 0.851 86 R HN 0.654 nan 8.270 nan 0.000 0.434 87 A N 0.807 123.661 122.820 0.057 0.000 1.892 87 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 87 A C 2.413 180.069 177.584 0.121 0.000 1.188 87 A CA 2.023 54.102 52.037 0.070 0.000 0.631 87 A CB -1.294 17.725 19.000 0.032 0.000 0.822 87 A HN 0.510 nan 8.150 nan 0.000 0.447 88 G N -0.876 107.987 108.800 0.106 0.000 2.418 88 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 88 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 88 G C 1.770 176.765 174.900 0.158 0.000 1.158 88 G CA 0.924 46.116 45.100 0.153 0.000 0.771 88 G HN 0.573 nan 8.290 nan 0.000 0.545 89 R N -0.310 120.252 120.500 0.103 0.000 2.096 89 R HA 0.116 4.456 4.340 -0.000 0.000 0.235 89 R C 2.608 178.977 176.300 0.115 0.000 1.127 89 R CA 0.768 56.921 56.100 0.088 0.000 0.968 89 R CB -0.373 29.974 30.300 0.080 0.000 0.861 89 R HN 0.322 nan 8.270 nan 0.000 0.440 90 L N -0.675 120.633 121.223 0.141 0.000 2.093 90 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 90 L C 2.404 179.412 176.870 0.229 0.000 1.085 90 L CA 1.052 55.987 54.840 0.158 0.000 0.755 90 L CB -0.514 41.630 42.059 0.142 0.000 0.904 90 L HN 0.446 nan 8.230 nan 0.000 0.435 91 W N 0.583 121.910 121.300 0.045 0.000 2.333 91 W HA -0.234 4.426 4.660 -0.000 0.000 0.316 91 W C 2.142 178.694 176.519 0.055 0.000 1.215 91 W CA 1.569 58.947 57.345 0.056 0.000 1.278 91 W CB -0.084 29.400 29.460 0.040 0.000 1.154 91 W HN -0.089 nan 8.180 nan 0.000 0.486 92 V N 1.487 121.341 119.914 -0.100 0.000 2.343 92 V HA -0.368 3.752 4.120 -0.000 0.000 0.247 92 V C 2.198 178.191 176.094 -0.169 0.000 1.051 92 V CA 2.447 64.561 62.300 -0.310 0.000 1.036 92 V CB -1.321 30.283 31.823 -0.365 0.000 0.654 92 V HN 0.266 nan 8.190 nan 0.000 0.451 93 N N 0.716 119.421 118.700 0.009 0.000 2.069 93 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 93 N C 2.037 177.587 175.510 0.067 0.000 1.031 93 N CA 2.203 55.315 53.050 0.103 0.000 0.852 93 N CB -0.307 38.257 38.487 0.129 0.000 1.018 93 N HN 0.741 nan 8.380 nan 0.000 0.423 94 Q N -0.073 119.761 119.800 0.057 0.000 2.124 94 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 94 Q C 2.085 178.109 176.000 0.039 0.000 0.977 94 Q CA 1.168 57.014 55.803 0.071 0.000 0.850 94 Q CB -0.501 28.322 28.738 0.141 0.000 0.901 94 Q HN 0.391 nan 8.270 nan 0.000 0.429 95 L N 0.518 121.674 121.223 -0.112 0.000 2.012 95 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 95 L C 2.840 179.765 176.870 0.092 0.000 1.073 95 L CA 1.738 56.551 54.840 -0.045 0.000 0.748 95 L CB -0.447 41.405 42.059 -0.345 0.000 0.891 95 L HN 0.322 nan 8.230 nan 0.000 0.431 96 Q N 0.336 120.162 119.800 0.042 0.000 2.084 96 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 96 Q C 2.129 178.166 176.000 0.061 0.000 0.978 96 Q CA 1.696 57.552 55.803 0.089 0.000 0.844 96 Q CB -0.297 28.576 28.738 0.225 0.000 0.898 96 Q HN 0.459 nan 8.270 nan 0.000 0.426 97 L N -0.536 120.733 121.223 0.076 0.000 2.083 97 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 97 L C 2.263 179.196 176.870 0.106 0.000 1.083 97 L CA 1.615 56.494 54.840 0.065 0.000 0.752 97 L CB -0.727 41.369 42.059 0.063 0.000 0.899 97 L HN 0.257 nan 8.230 nan 0.000 0.433 98 T N 0.121 114.782 114.554 0.177 0.000 2.777 98 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 98 T C 1.926 176.860 174.700 0.389 0.000 1.040 98 T CA 1.212 63.492 62.100 0.300 0.000 1.141 98 T CB -0.182 68.867 68.868 0.303 0.000 0.868 98 T HN 0.191 nan 8.240 nan 0.000 0.444 99 I N 1.380 122.147 120.570 0.329 0.000 2.286 99 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 99 I C 2.853 178.960 176.117 -0.016 0.000 1.115 99 I CA 1.064 62.452 61.300 0.146 0.000 1.392 99 I CB -0.391 37.609 38.000 -0.000 0.000 1.065 99 I HN 0.199 nan 8.210 nan 0.000 0.418 100 A N 0.245 123.027 122.820 -0.062 0.000 1.930 100 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 100 A C 1.940 179.494 177.584 -0.049 0.000 1.175 100 A CA 1.711 53.673 52.037 -0.125 0.000 0.627 100 A CB -0.462 18.469 19.000 -0.115 0.000 0.815 100 A HN 0.316 nan 8.150 nan 0.000 0.443 101 D N -0.221 120.189 120.400 0.017 0.000 2.084 101 D HA -0.151 4.488 4.640 -0.000 0.000 0.194 101 D C 1.876 178.117 176.300 -0.099 0.000 0.990 101 D CA 1.464 55.498 54.000 0.056 0.000 0.826 101 D CB -0.481 40.466 40.800 0.245 0.000 0.971 101 D HN 0.354 nan 8.370 nan 0.000 0.453 102 L N 0.959 121.928 121.223 -0.423 0.000 2.042 102 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 102 L C 2.158 178.939 176.870 -0.149 0.000 1.076 102 L CA 1.837 56.254 54.840 -0.705 0.000 0.749 102 L CB -1.057 40.489 42.059 -0.856 0.000 0.893 102 L HN -0.051 nan 8.230 nan 0.000 0.432 103 T N 0.032 114.564 114.554 -0.037 0.000 2.720 103 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 103 T C 1.907 176.552 174.700 -0.092 0.000 1.037 103 T CA 1.470 63.591 62.100 0.035 0.000 1.144 103 T CB -0.585 68.362 68.868 0.133 0.000 0.864 103 T HN 0.552 nan 8.240 nan 0.000 0.444 104 A N 1.464 124.245 122.820 -0.064 0.000 1.933 104 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 104 A C 2.211 179.756 177.584 -0.064 0.000 1.175 104 A CA 1.488 53.496 52.037 -0.049 0.000 0.628 104 A CB -0.488 18.502 19.000 -0.016 0.000 0.814 104 A HN 0.553 nan 8.150 nan 0.000 0.444 105 E N -0.294 119.862 120.200 -0.074 0.000 2.110 105 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 105 E C 2.296 178.587 176.600 -0.516 0.000 0.988 105 E CA 0.867 57.184 56.400 -0.138 0.000 0.804 105 E CB -0.271 29.506 29.700 0.129 0.000 0.745 105 E HN 0.624 nan 8.360 nan 0.000 0.458 106 A N 1.347 123.914 122.820 -0.423 0.000 1.972 106 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 106 A C 2.050 179.367 177.584 -0.445 0.000 1.169 106 A CA 1.622 53.386 52.037 -0.455 0.000 0.635 106 A CB -0.678 18.250 19.000 -0.120 0.000 0.810 106 A HN 0.360 nan 8.150 nan 0.000 0.446 107 H N -0.229 118.552 119.070 -0.482 0.000 2.363 107 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 107 H C 0.918 175.864 175.328 -0.635 0.000 1.074 107 H CA 1.625 57.347 56.048 -0.542 0.000 1.354 107 H CB -0.102 29.491 29.762 -0.283 0.000 1.397 107 H HN 0.351 nan 8.280 nan 0.000 0.516 108 D N 0.625 120.830 120.400 -0.324 0.000 2.312 108 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 108 D C 2.290 178.427 176.300 -0.272 0.000 0.964 108 D CA 0.409 54.282 54.000 -0.211 0.000 0.877 108 D CB -0.223 40.557 40.800 -0.034 0.000 0.924 108 D HN 0.210 nan 8.370 nan 0.000 0.515 109 V N 1.475 121.150 119.914 -0.397 0.000 2.392 109 V HA -0.276 3.843 4.120 -0.000 0.000 0.249 109 V C 1.864 177.916 176.094 -0.070 0.000 1.059 109 V CA 2.373 64.535 62.300 -0.231 0.000 1.051 109 V CB -0.315 31.348 31.823 -0.267 0.000 0.658 109 V HN 0.406 nan 8.190 nan 0.000 0.455 110 H N -3.068 115.987 119.070 -0.026 0.000 2.648 110 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 110 H C 1.112 176.416 175.328 -0.041 0.000 0.961 110 H CA 0.363 56.416 56.048 0.007 0.000 1.185 110 H CB -0.312 29.412 29.762 -0.063 0.000 1.449 110 H HN 0.578 nan 8.280 nan 0.000 0.523 111 H N 1.896 120.870 119.070 -0.161 0.000 2.355 111 H HA 0.153 4.709 4.556 -0.000 0.000 0.232 111 H C -1.931 173.367 175.328 -0.050 0.000 1.422 111 H CA -1.508 54.500 56.048 -0.067 0.000 1.261 111 H CB 1.370 31.049 29.762 -0.139 0.000 1.595 111 H HN 0.385 nan 8.280 nan 0.000 0.529 112 P HA -0.057 nan 4.420 nan 0.000 0.227 112 P C 1.394 178.718 177.300 0.040 0.000 1.161 112 P CA 0.465 63.581 63.100 0.027 0.000 0.788 112 P CB 0.854 32.564 31.700 0.016 0.000 0.822 113 V N -0.262 119.675 119.914 0.037 0.000 2.492 113 V HA 0.298 4.418 4.120 -0.000 0.000 0.241 113 V C 1.199 177.330 176.094 0.061 0.000 1.041 113 V CA 1.365 63.686 62.300 0.035 0.000 1.057 113 V CB -0.588 31.242 31.823 0.011 0.000 0.711 113 V HN 0.164 nan 8.190 nan 0.000 0.468 114 A N -1.331 121.546 122.820 0.095 0.000 2.512 114 A HA 0.727 5.047 4.320 -0.000 0.000 0.294 114 A C 0.509 178.228 177.584 0.224 0.000 1.054 114 A CA 0.184 52.293 52.037 0.120 0.000 0.756 114 A CB 1.097 20.141 19.000 0.072 0.000 1.293 114 A HN 0.320 nan 8.150 nan 0.000 0.395 115 A N 1.584 124.535 122.820 0.217 0.000 1.978 115 A HA 0.143 4.463 4.320 -0.000 0.000 0.220 115 A C 1.905 179.576 177.584 0.146 0.000 1.170 115 A CA 2.568 54.738 52.037 0.222 0.000 0.636 115 A CB -0.541 18.536 19.000 0.128 0.000 0.810 115 A HN 1.892 nan 8.150 nan 0.000 0.448 116 G N -1.385 107.466 108.800 0.085 0.000 2.985 116 G HA2 0.373 4.333 3.960 -0.000 0.000 0.209 116 G HA3 0.373 4.333 3.960 -0.000 0.000 0.209 116 G C 0.456 175.318 174.900 -0.063 0.000 1.165 116 G CA -0.172 44.924 45.100 -0.007 0.000 0.776 116 G HN 0.379 nan 8.290 nan 0.000 0.541 117 L N 0.144 121.379 121.223 0.019 0.000 2.360 117 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 117 L C -0.219 176.638 176.870 -0.021 0.000 1.057 117 L CA -1.412 53.397 54.840 -0.052 0.000 0.803 117 L CB 1.144 43.202 42.059 -0.000 0.000 1.207 117 L HN 0.016 nan 8.230 nan 0.000 0.445 118 Y N 0.392 120.726 120.300 0.057 0.000 2.480 118 Y HA -0.132 4.418 4.550 -0.000 0.000 0.338 118 Y C 0.928 176.766 175.900 -0.103 0.000 1.220 118 Y CA 0.204 58.328 58.100 0.040 0.000 1.430 118 Y CB 0.071 38.540 38.460 0.015 0.000 1.311 118 Y HN 0.418 nan 8.280 nan 0.000 0.575 119 Y N 1.534 121.780 120.300 -0.090 0.000 2.151 119 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 119 Y C 1.784 177.554 175.900 -0.216 0.000 1.166 119 Y CA 2.197 60.103 58.100 -0.323 0.000 1.163 119 Y CB -0.138 38.129 38.460 -0.323 0.000 0.974 119 Y HN 0.681 nan 8.280 nan 0.000 0.511 120 E N 0.322 120.317 120.200 -0.342 0.000 2.118 120 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 120 E C 1.574 177.969 176.600 -0.341 0.000 0.992 120 E CA 1.690 57.831 56.400 -0.432 0.000 0.804 120 E CB -0.309 29.267 29.700 -0.206 0.000 0.741 120 E HN 0.578 nan 8.360 nan 0.000 0.458 121 D N -0.208 120.078 120.400 -0.191 0.000 2.349 121 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 121 D C 0.760 176.968 176.300 -0.154 0.000 1.029 121 D CA 0.396 54.319 54.000 -0.129 0.000 0.879 121 D CB 0.155 40.935 40.800 -0.032 0.000 0.906 121 D HN 0.467 nan 8.370 nan 0.000 0.528 122 Q N -0.426 119.231 119.800 -0.239 0.000 2.086 122 Q HA 0.148 4.488 4.340 -0.000 0.000 0.220 122 Q C 1.343 177.194 176.000 -0.248 0.000 0.792 122 Q CA -0.175 55.515 55.803 -0.189 0.000 1.062 122 Q CB 0.199 28.863 28.738 -0.123 0.000 1.198 122 Q HN 0.013 nan 8.270 nan 0.000 0.466 123 Q N 1.362 120.907 119.800 -0.426 0.000 2.096 123 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 123 Q C 0.526 176.413 176.000 -0.187 0.000 0.982 123 Q CA 2.194 57.712 55.803 -0.475 0.000 0.850 123 Q CB 0.237 28.599 28.738 -0.627 0.000 0.901 123 Q HN 0.403 nan 8.270 nan 0.000 0.422 124 D N -0.340 119.974 120.400 -0.144 0.000 2.117 124 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 124 D C 1.960 178.238 176.300 -0.036 0.000 0.987 124 D CA 1.221 55.178 54.000 -0.073 0.000 0.829 124 D CB -0.208 40.554 40.800 -0.063 0.000 0.961 124 D HN 0.142 nan 8.370 nan 0.000 0.460 125 V N 1.368 121.258 119.914 -0.040 0.000 2.343 125 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 125 V C 2.537 178.641 176.094 0.017 0.000 1.051 125 V CA 1.671 63.965 62.300 -0.010 0.000 1.036 125 V CB -0.904 30.910 31.823 -0.014 0.000 0.654 125 V HN 0.183 nan 8.190 nan 0.000 0.451 126 A N 0.027 122.861 122.820 0.022 0.000 1.940 126 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 126 A C 2.233 179.883 177.584 0.109 0.000 1.176 126 A CA 1.947 54.040 52.037 0.094 0.000 0.631 126 A CB -0.590 18.535 19.000 0.210 0.000 0.814 126 A HN 0.519 nan 8.150 nan 0.000 0.446 127 L N -1.265 120.004 121.223 0.077 0.000 2.046 127 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 127 L C 2.909 179.831 176.870 0.086 0.000 1.077 127 L CA 1.690 56.581 54.840 0.085 0.000 0.747 127 L CB -0.482 41.606 42.059 0.048 0.000 0.896 127 L HN 0.371 nan 8.230 nan 0.000 0.432 128 R N -0.383 120.155 120.500 0.062 0.000 2.066 128 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 128 R C 2.435 178.782 176.300 0.079 0.000 1.131 128 R CA 1.336 57.472 56.100 0.060 0.000 0.955 128 R CB -0.341 29.983 30.300 0.040 0.000 0.851 128 R HN 0.240 nan 8.270 nan 0.000 0.432 129 R N 0.807 121.356 120.500 0.081 0.000 2.096 129 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 129 R C 2.135 178.522 176.300 0.144 0.000 1.127 129 R CA 1.431 57.587 56.100 0.093 0.000 0.968 129 R CB -0.208 30.129 30.300 0.062 0.000 0.861 129 R HN 0.231 nan 8.270 nan 0.000 0.440 130 A N 0.705 123.627 122.820 0.170 0.000 1.933 130 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 130 A C 2.353 180.066 177.584 0.216 0.000 1.175 130 A CA 1.589 53.779 52.037 0.255 0.000 0.628 130 A CB -0.769 18.419 19.000 0.313 0.000 0.814 130 A HN 0.541 nan 8.150 nan 0.000 0.444 131 A N 0.015 122.927 122.820 0.154 0.000 1.883 131 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 131 A C 1.866 179.508 177.584 0.095 0.000 1.186 131 A CA 2.267 54.371 52.037 0.112 0.000 0.624 131 A CB -0.751 18.300 19.000 0.085 0.000 0.822 131 A HN 0.549 nan 8.150 nan 0.000 0.444 132 D N -1.698 118.766 120.400 0.107 0.000 2.117 132 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 132 D C 1.641 178.009 176.300 0.113 0.000 0.982 132 D CA 1.373 55.431 54.000 0.097 0.000 0.828 132 D CB -0.245 40.616 40.800 0.101 0.000 0.967 132 D HN 0.349 nan 8.370 nan 0.000 0.464 133 F N 1.206 121.152 119.950 -0.006 0.000 2.134 133 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 133 F C 2.202 177.935 175.800 -0.111 0.000 1.097 133 F CA 1.402 59.372 58.000 -0.049 0.000 1.264 133 F CB -0.088 38.861 39.000 -0.086 0.000 1.001 133 F HN -0.132 nan 8.300 nan 0.000 0.479 134 R N 0.039 120.469 120.500 -0.116 0.000 2.073 134 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 134 R C 2.107 178.331 176.300 -0.128 0.000 1.120 134 R CA 1.737 57.714 56.100 -0.205 0.000 0.967 134 R CB -0.423 29.853 30.300 -0.041 0.000 0.862 134 R HN 0.403 nan 8.270 nan 0.000 0.436 135 E N -0.676 119.495 120.200 -0.048 0.000 2.122 135 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 135 E C 1.794 178.376 176.600 -0.030 0.000 0.977 135 E CA 1.610 57.999 56.400 -0.019 0.000 0.820 135 E CB 0.274 29.981 29.700 0.012 0.000 0.770 135 E HN 0.389 nan 8.360 nan 0.000 0.462 136 T N -1.733 112.798 114.554 -0.038 0.000 3.026 136 T HA 0.175 4.525 4.350 -0.000 0.000 0.245 136 T C 1.153 175.815 174.700 -0.063 0.000 1.004 136 T CA -0.493 61.586 62.100 -0.035 0.000 1.069 136 T CB 0.325 69.186 68.868 -0.012 0.000 1.005 136 T HN -0.206 nan 8.240 nan 0.000 0.472 140 K N -0.300 120.065 120.400 -0.058 0.000 2.009 140 K HA -0.013 4.307 4.320 -0.000 0.000 0.210 140 K C 0.628 177.113 176.600 -0.192 0.000 1.049 140 K CA 0.958 57.159 56.287 -0.143 0.000 0.929 140 K CB -0.280 32.070 32.500 -0.250 0.000 0.714 140 K HN -0.001 nan 8.250 nan 0.000 0.440 144 Y N 0.760 120.957 120.300 -0.172 0.000 2.097 144 Y HA -0.149 4.401 4.550 -0.000 0.000 0.282 144 Y C 1.383 177.174 175.900 -0.183 0.000 1.152 144 Y CA 2.510 60.460 58.100 -0.249 0.000 1.136 144 Y CB -0.317 37.858 38.460 -0.474 0.000 0.975 144 Y HN 0.197 nan 8.280 nan 0.000 0.498 145 F N 0.428 120.372 119.950 -0.009 0.000 2.234 145 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 145 F C 2.417 178.193 175.800 -0.040 0.000 1.087 145 F CA 1.496 59.457 58.000 -0.066 0.000 1.340 145 F CB -0.972 38.052 39.000 0.041 0.000 1.031 145 F HN 0.120 nan 8.300 nan 0.000 0.500 146 E N 0.151 120.437 120.200 0.144 0.000 2.077 146 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 146 E C 2.081 178.733 176.600 0.087 0.000 0.989 146 E CA 1.311 57.801 56.400 0.151 0.000 0.800 146 E CB -0.150 29.703 29.700 0.255 0.000 0.746 146 E HN 0.171 nan 8.360 nan 0.000 0.452 147 Q N -0.324 119.489 119.800 0.022 0.000 2.123 147 Q HA 0.062 4.402 4.340 -0.000 0.000 0.199 147 Q C 2.121 178.112 176.000 -0.016 0.000 0.966 147 Q CA 1.347 57.145 55.803 -0.009 0.000 0.845 147 Q CB -0.543 28.177 28.738 -0.031 0.000 0.907 147 Q HN 0.395 nan 8.270 nan 0.000 0.439 148 A N 0.470 123.251 122.820 -0.064 0.000 2.019 148 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 148 A C 1.902 179.612 177.584 0.210 0.000 1.164 148 A CA 0.927 53.039 52.037 0.125 0.000 0.644 148 A CB -0.493 18.566 19.000 0.098 0.000 0.805 148 A HN 0.333 nan 8.150 nan 0.000 0.449 149 L N -0.320 120.992 121.223 0.148 0.000 2.612 149 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 149 L C 0.281 177.209 176.870 0.097 0.000 1.140 149 L CA -0.097 54.830 54.840 0.144 0.000 0.896 149 L CB -0.100 42.039 42.059 0.132 0.000 1.065 149 L HN 0.159 nan 8.230 nan 0.000 0.447 150 D N 2.397 122.842 120.400 0.075 0.000 2.551 150 D HA 0.136 4.776 4.640 -0.000 0.000 0.223 150 D C 0.108 176.429 176.300 0.036 0.000 1.144 150 D CA -0.037 53.989 54.000 0.044 0.000 1.025 150 D CB 0.068 40.885 40.800 0.027 0.000 1.085 150 D HN 0.267 nan 8.370 nan 0.000 0.506 151 R N 0.750 121.277 120.500 0.045 0.000 2.664 151 R HA 0.552 4.891 4.340 -0.000 0.000 0.266 151 R C -3.057 173.267 176.300 0.041 0.000 1.046 151 R CA -1.518 54.607 56.100 0.042 0.000 0.885 151 R CB -0.066 30.272 30.300 0.064 0.000 1.254 151 R HN -0.106 nan 8.270 nan 0.000 0.465 152 P HA 0.206 nan 4.420 nan 0.000 0.268 152 P C 0.528 177.854 177.300 0.045 0.000 1.205 152 P CA 1.129 64.246 63.100 0.028 0.000 0.771 152 P CB 0.873 32.588 31.700 0.025 0.000 0.858 153 G N 1.115 109.926 108.800 0.018 0.000 2.213 153 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.226 153 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.226 153 G C 0.791 175.631 174.900 -0.099 0.000 0.992 153 G CA 0.162 45.275 45.100 0.021 0.000 0.632 153 G HN 1.144 nan 8.290 nan 0.000 0.511 154 G N -1.505 107.225 108.800 -0.117 0.000 2.143 154 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 154 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 154 G C 0.299 174.966 174.900 -0.388 0.000 0.991 154 G CA 0.958 45.888 45.100 -0.283 0.000 0.689 154 G HN 1.300 nan 8.290 nan 0.000 0.522 155 W N -1.954 119.401 121.300 0.091 0.000 3.021 155 W HA 0.670 5.330 4.660 -0.000 0.000 0.337 155 W C 1.343 177.936 176.519 0.124 0.000 1.171 155 W CA -1.184 56.225 57.345 0.106 0.000 1.060 155 W CB 0.556 30.081 29.460 0.107 0.000 1.472 155 W HN -0.127 nan 8.180 nan 0.000 0.594 156 L N 0.787 122.264 121.223 0.424 0.000 2.395 156 L HA 0.031 4.371 4.340 -0.000 0.000 0.218 156 L C 1.173 178.300 176.870 0.430 0.000 1.130 156 L CA 0.972 56.006 54.840 0.324 0.000 0.826 156 L CB -0.681 41.469 42.059 0.151 0.000 0.941 156 L HN 0.467 nan 8.230 nan 0.000 0.451 157 T N -4.713 110.050 114.554 0.349 0.000 2.910 157 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 157 T C -0.434 174.404 174.700 0.230 0.000 1.050 157 T CA -1.037 61.257 62.100 0.323 0.000 1.011 157 T CB 2.368 71.365 68.868 0.214 0.000 1.195 157 T HN -0.185 nan 8.240 nan 0.000 0.540 161 R N -0.986 119.436 120.500 -0.130 0.000 2.752 161 R HA 0.482 4.822 4.340 -0.000 0.000 0.277 161 R C -0.484 175.132 176.300 -1.141 0.000 1.024 161 R CA -1.342 54.467 56.100 -0.484 0.000 0.866 161 R CB 0.270 30.274 30.300 -0.493 0.000 1.278 161 R HN 0.271 nan 8.270 nan 0.000 0.473 162 W N 1.362 121.767 121.300 -1.492 0.000 2.158 162 W HA 0.426 5.086 4.660 -0.000 0.000 0.339 162 W C -0.539 175.603 176.519 -0.629 0.000 1.294 162 W CA -0.192 56.281 57.345 -1.453 0.000 1.231 162 W CB -0.013 28.658 29.460 -1.315 0.000 1.143 162 W HN 0.725 nan 8.180 nan 0.000 0.571 163 S N 2.048 117.654 115.700 -0.156 0.000 2.739 163 S HA 0.342 4.812 4.470 -0.000 0.000 0.306 163 S C 0.693 175.399 174.600 0.177 0.000 1.115 163 S CA -0.375 57.764 58.200 -0.101 0.000 0.985 163 S CB 0.927 63.985 63.200 -0.237 0.000 1.133 163 S HN 0.606 nan 8.310 nan 0.000 0.541 164 Y N -0.735 119.674 120.300 0.181 0.000 2.403 164 Y HA 0.218 4.768 4.550 -0.000 0.000 0.291 164 Y C 2.115 178.088 175.900 0.121 0.000 1.143 164 Y CA 0.593 58.801 58.100 0.180 0.000 1.257 164 Y CB -1.208 37.329 38.460 0.127 0.000 0.984 164 Y HN 0.681 nan 8.280 nan 0.000 0.550 165 A N 0.954 123.696 122.820 -0.131 0.000 1.968 165 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 165 A C 1.919 179.531 177.584 0.048 0.000 1.169 165 A CA 1.429 53.442 52.037 -0.041 0.000 0.638 165 A CB -0.658 18.198 19.000 -0.239 0.000 0.812 165 A HN 0.560 nan 8.150 nan 0.000 0.446 166 D N 0.451 120.898 120.400 0.080 0.000 2.097 166 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 166 D C 1.982 178.396 176.300 0.191 0.000 0.989 166 D CA 1.331 55.439 54.000 0.181 0.000 0.827 166 D CB -0.244 40.713 40.800 0.261 0.000 0.966 166 D HN 0.459 nan 8.370 nan 0.000 0.456 167 L N 1.001 122.306 121.223 0.137 0.000 2.042 167 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 167 L C 2.652 179.693 176.870 0.285 0.000 1.076 167 L CA 0.930 55.839 54.840 0.116 0.000 0.749 167 L CB -0.561 41.483 42.059 -0.026 0.000 0.893 167 L HN -0.068 nan 8.230 nan 0.000 0.432 168 S N 0.159 116.051 115.700 0.320 0.000 2.383 168 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 168 S C 1.849 176.666 174.600 0.362 0.000 1.026 168 S CA 1.042 59.539 58.200 0.497 0.000 0.981 168 S CB -0.285 63.196 63.200 0.468 0.000 0.818 168 S HN 0.237 nan 8.310 nan 0.000 0.472 169 L N 1.083 122.399 121.223 0.155 0.000 2.056 169 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 169 L C 2.034 178.956 176.870 0.088 0.000 1.078 169 L CA 1.637 56.462 54.840 -0.025 0.000 0.749 169 L CB -1.049 40.922 42.059 -0.148 0.000 0.901 169 L HN 0.412 nan 8.230 nan 0.000 0.433 170 Y N -0.608 119.749 120.300 0.095 0.000 2.114 170 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 170 Y C 2.752 178.748 175.900 0.160 0.000 1.165 170 Y CA 2.380 60.566 58.100 0.144 0.000 1.148 170 Y CB -0.624 37.874 38.460 0.064 0.000 0.972 170 Y HN 0.497 nan 8.280 nan 0.000 0.504 171 H N -0.514 118.458 119.070 -0.163 0.000 2.357 171 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 171 H C 2.375 177.514 175.328 -0.315 0.000 1.082 171 H CA 1.876 57.707 56.048 -0.362 0.000 1.342 171 H CB -0.604 28.965 29.762 -0.322 0.000 1.389 171 H HN 0.317 nan 8.280 nan 0.000 0.511 172 V N -0.408 119.415 119.914 -0.151 0.000 2.490 172 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 172 V C 2.209 178.088 176.094 -0.358 0.000 1.061 172 V CA 1.608 63.803 62.300 -0.175 0.000 1.064 172 V CB -0.471 31.449 31.823 0.162 0.000 0.670 172 V HN 0.379 nan 8.190 nan 0.000 0.461 173 V N -0.131 119.617 119.914 -0.277 0.000 2.343 173 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 173 V C 2.643 178.480 176.094 -0.428 0.000 1.051 173 V CA 2.100 64.222 62.300 -0.297 0.000 1.036 173 V CB -0.704 30.980 31.823 -0.232 0.000 0.654 173 V HN 0.554 nan 8.190 nan 0.000 0.451 174 E N 0.621 120.540 120.200 -0.468 0.000 2.097 174 E HA -0.207 4.142 4.350 -0.000 0.000 0.196 174 E C 2.336 178.568 176.600 -0.613 0.000 1.000 174 E CA 1.669 57.837 56.400 -0.387 0.000 0.804 174 E CB -0.749 28.743 29.700 -0.347 0.000 0.740 174 E HN 0.624 nan 8.360 nan 0.000 0.454 175 G N 1.049 109.134 108.800 -1.192 0.000 2.418 175 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 175 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 175 G C 1.761 176.096 174.900 -0.942 0.000 1.158 175 G CA 0.591 44.444 45.100 -2.078 0.000 0.771 175 G HN 0.179 nan 8.290 nan 0.000 0.545 176 L N -0.120 120.806 121.223 -0.495 0.000 2.093 176 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 176 L C 2.854 179.709 176.870 -0.025 0.000 1.085 176 L CA 0.288 55.123 54.840 -0.008 0.000 0.755 176 L CB -0.338 41.749 42.059 0.047 0.000 0.904 176 L HN 0.172 nan 8.230 nan 0.000 0.435 177 L N -0.841 120.282 121.223 -0.167 0.000 2.083 177 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 177 L C 2.632 179.426 176.870 -0.127 0.000 1.083 177 L CA 1.232 55.996 54.840 -0.126 0.000 0.752 177 L CB -0.566 41.401 42.059 -0.153 0.000 0.899 177 L HN 0.348 nan 8.230 nan 0.000 0.433 178 H N -0.273 118.624 119.070 -0.289 0.000 2.307 178 H HA -0.047 4.509 4.556 -0.000 0.000 0.303 178 H C 2.112 177.271 175.328 -0.282 0.000 1.073 178 H CA 1.593 57.464 56.048 -0.294 0.000 1.338 178 H CB 0.121 29.624 29.762 -0.432 0.000 1.389 178 H HN 0.215 nan 8.280 nan 0.000 0.503 179 A N -0.483 122.179 122.820 -0.262 0.000 1.970 179 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 179 A C 0.448 177.711 177.584 -0.535 0.000 1.170 179 A CA 0.701 52.535 52.037 -0.339 0.000 0.645 179 A CB -0.126 18.816 19.000 -0.097 0.000 0.816 179 A HN 0.377 nan 8.150 nan 0.000 0.447 180 F N -0.429 119.531 119.950 0.017 0.000 2.542 180 F HA 0.299 4.826 4.527 -0.000 0.000 0.323 180 F C -1.724 174.069 175.800 -0.010 0.000 1.411 180 F CA -1.838 56.200 58.000 0.063 0.000 1.124 180 F CB 1.272 40.350 39.000 0.130 0.000 1.331 180 F HN 0.087 nan 8.300 nan 0.000 0.560 181 P HA -0.154 nan 4.420 nan 0.000 0.217 181 P C 1.420 178.741 177.300 0.036 0.000 1.150 181 P CA 1.479 64.557 63.100 -0.037 0.000 0.832 181 P CB 0.294 31.894 31.700 -0.167 0.000 0.787 182 R N -0.845 119.701 120.500 0.076 0.000 2.075 182 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 182 R C 1.829 178.194 176.300 0.107 0.000 1.126 182 R CA 0.605 56.758 56.100 0.088 0.000 0.963 182 R CB -0.471 29.892 30.300 0.104 0.000 0.858 182 R HN 0.080 nan 8.270 nan 0.000 0.435 186 T N 1.665 116.271 114.554 0.086 0.000 2.777 186 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 186 T C 1.552 176.368 174.700 0.194 0.000 1.040 186 T CA 1.327 63.488 62.100 0.101 0.000 1.141 186 T CB 0.003 68.923 68.868 0.086 0.000 0.868 186 T HN 0.119 nan 8.240 nan 0.000 0.444 187 L N 1.421 122.746 121.223 0.170 0.000 2.249 187 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 187 L C 2.738 179.687 176.870 0.131 0.000 1.090 187 L CA 0.373 55.318 54.840 0.175 0.000 0.802 187 L CB -0.548 41.648 42.059 0.229 0.000 0.947 187 L HN 0.210 nan 8.230 nan 0.000 0.453 188 V N -1.829 118.184 119.914 0.165 0.000 2.453 188 V HA -0.332 3.787 4.120 -0.000 0.000 0.252 188 V C 2.571 178.693 176.094 0.046 0.000 1.068 188 V CA 2.123 64.510 62.300 0.144 0.000 1.070 188 V CB -1.383 30.501 31.823 0.102 0.000 0.664 188 V HN 0.637 nan 8.190 nan 0.000 0.461 189 H N 1.731 120.779 119.070 -0.037 0.000 2.422 189 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 189 H C 2.166 177.393 175.328 -0.168 0.000 1.098 189 H CA 2.086 58.090 56.048 -0.073 0.000 1.315 189 H CB -0.534 29.191 29.762 -0.062 0.000 1.382 189 H HN 0.427 nan 8.280 nan 0.000 0.523 190 R N -0.034 119.789 120.500 -1.128 0.000 2.189 190 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 190 R C 0.129 175.887 176.300 -0.904 0.000 1.092 190 R CA 0.977 56.359 56.100 -1.197 0.000 0.989 190 R CB 0.039 29.332 30.300 -1.678 0.000 0.876 190 R HN 0.397 nan 8.270 nan 0.000 0.457 191 Y N -0.134 120.099 120.300 -0.112 0.000 2.562 191 Y HA 0.271 4.821 4.550 -0.000 0.000 0.363 191 Y C -1.785 174.114 175.900 -0.001 0.000 0.991 191 Y CA -2.832 55.249 58.100 -0.031 0.000 1.121 191 Y CB 0.775 39.237 38.460 0.003 0.000 1.159 191 Y HN -0.046 nan 8.280 nan 0.000 0.651 192 P HA -0.118 nan 4.420 nan 0.000 0.219 192 P C 1.196 178.543 177.300 0.078 0.000 1.150 192 P CA 1.338 64.476 63.100 0.064 0.000 0.814 192 P CB 0.514 32.231 31.700 0.028 0.000 0.787 193 R N -1.007 119.546 120.500 0.088 0.000 2.075 193 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 193 R C 1.519 177.880 176.300 0.101 0.000 1.126 193 R CA 0.165 56.311 56.100 0.078 0.000 0.963 193 R CB -1.004 29.342 30.300 0.076 0.000 0.858 193 R HN 0.190 nan 8.270 nan 0.000 0.435 197 L N 1.017 122.269 121.223 0.048 0.000 2.017 197 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 197 L C 2.222 179.179 176.870 0.146 0.000 1.073 197 L CA 3.197 58.071 54.840 0.057 0.000 0.745 197 L CB -1.221 40.910 42.059 0.120 0.000 0.894 197 L HN 0.755 nan 8.230 nan 0.000 0.432 198 H N 0.172 119.316 119.070 0.123 0.000 2.319 198 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 198 H C 1.897 177.353 175.328 0.214 0.000 1.092 198 H CA 1.932 58.107 56.048 0.212 0.000 1.302 198 H CB 0.265 30.105 29.762 0.130 0.000 1.373 198 H HN 0.444 nan 8.280 nan 0.000 0.497 199 A N 1.441 124.308 122.820 0.078 0.000 1.930 199 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 199 A C 2.652 180.198 177.584 -0.063 0.000 1.175 199 A CA 1.350 53.384 52.037 -0.006 0.000 0.627 199 A CB -0.664 18.375 19.000 0.065 0.000 0.815 199 A HN 0.457 nan 8.150 nan 0.000 0.443 200 R N -0.351 120.117 120.500 -0.054 0.000 2.073 200 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 200 R C 1.964 178.237 176.300 -0.045 0.000 1.134 200 R CA 1.747 57.802 56.100 -0.075 0.000 0.952 200 R CB -0.378 29.805 30.300 -0.193 0.000 0.850 200 R HN 0.323 nan 8.270 nan 0.000 0.433 201 V N 1.125 121.006 119.914 -0.055 0.000 2.343 201 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 201 V C 2.498 178.295 176.094 -0.494 0.000 1.051 201 V CA 1.884 64.047 62.300 -0.230 0.000 1.036 201 V CB -0.811 30.854 31.823 -0.263 0.000 0.654 201 V HN 0.520 nan 8.190 nan 0.000 0.451 202 A N -0.398 122.122 122.820 -0.501 0.000 1.986 202 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 202 A C 2.013 179.466 177.584 -0.219 0.000 1.171 202 A CA 1.744 53.549 52.037 -0.386 0.000 0.640 202 A CB -0.302 18.593 19.000 -0.175 0.000 0.811 202 A HN 0.569 nan 8.150 nan 0.000 0.451 203 E N -0.525 119.583 120.200 -0.152 0.000 2.463 203 E HA 0.202 4.552 4.350 -0.000 0.000 0.193 203 E C -0.167 176.393 176.600 -0.066 0.000 1.041 203 E CA -0.259 56.090 56.400 -0.085 0.000 0.879 203 E CB -0.067 29.604 29.700 -0.048 0.000 0.997 203 E HN 0.572 nan 8.360 nan 0.000 0.478 204 L N 2.426 123.589 121.223 -0.100 0.000 2.559 204 L HA -0.036 4.304 4.340 -0.000 0.000 0.274 204 L C -1.204 175.634 176.870 -0.053 0.000 1.205 204 L CA -0.866 53.936 54.840 -0.063 0.000 0.907 204 L CB 0.293 42.245 42.059 -0.178 0.000 1.153 204 L HN -0.154 nan 8.230 nan 0.000 0.490 205 P HA -0.197 nan 4.420 nan 0.000 0.216 205 P C 0.980 178.275 177.300 -0.008 0.000 1.150 205 P CA 1.135 64.237 63.100 0.004 0.000 0.843 205 P CB 0.276 31.995 31.700 0.033 0.000 0.787 206 E N -1.113 119.084 120.200 -0.005 0.000 2.209 206 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 206 E C 1.648 178.205 176.600 -0.070 0.000 0.993 206 E CA 0.937 57.325 56.400 -0.019 0.000 0.819 206 E CB -0.600 29.099 29.700 -0.001 0.000 0.745 206 E HN 0.281 nan 8.360 nan 0.000 0.477 207 L N -0.863 120.295 121.223 -0.110 0.000 2.731 207 L HA 0.220 4.560 4.340 -0.000 0.000 0.240 207 L C 1.947 178.796 176.870 -0.036 0.000 1.120 207 L CA -0.236 54.550 54.840 -0.089 0.000 0.913 207 L CB 0.207 42.144 42.059 -0.204 0.000 1.213 207 L HN -0.030 nan 8.230 nan 0.000 0.515 208 R N 1.077 121.550 120.500 -0.045 0.000 2.115 208 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 208 R C 2.140 178.427 176.300 -0.021 0.000 1.133 208 R CA 2.234 58.311 56.100 -0.037 0.000 0.935 208 R CB -1.008 29.276 30.300 -0.027 0.000 0.853 208 R HN 0.312 nan 8.270 nan 0.000 0.433 209 G N -1.134 107.670 108.800 0.005 0.000 2.459 209 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 209 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 209 G C 1.485 176.404 174.900 0.031 0.000 1.183 209 G CA 0.999 46.109 45.100 0.017 0.000 0.776 209 G HN 0.537 nan 8.290 nan 0.000 0.552 210 Y N 1.143 121.413 120.300 -0.050 0.000 2.128 210 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 210 Y C 2.603 178.470 175.900 -0.055 0.000 1.154 210 Y CA 1.581 59.652 58.100 -0.048 0.000 1.149 210 Y CB -0.209 38.218 38.460 -0.056 0.000 0.976 210 Y HN 0.102 nan 8.280 nan 0.000 0.505 211 L N -0.021 121.044 121.223 -0.264 0.000 2.191 211 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 211 L C 2.425 179.140 176.870 -0.258 0.000 1.103 211 L CA 0.997 55.639 54.840 -0.330 0.000 0.769 211 L CB -0.654 41.326 42.059 -0.131 0.000 0.908 211 L HN 0.371 nan 8.230 nan 0.000 0.438 212 A N -0.775 121.941 122.820 -0.174 0.000 2.275 212 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 212 A C 1.202 178.709 177.584 -0.129 0.000 1.201 212 A CA 0.306 52.269 52.037 -0.125 0.000 0.843 212 A CB -0.220 18.735 19.000 -0.074 0.000 0.873 212 A HN 0.400 nan 8.150 nan 0.000 0.492 213 S N -1.071 114.519 115.700 -0.184 0.000 2.713 213 S HA 0.332 4.802 4.470 -0.000 0.000 0.283 213 S C 0.113 174.623 174.600 -0.149 0.000 1.161 213 S CA -0.336 57.784 58.200 -0.133 0.000 0.999 213 S CB 0.890 64.041 63.200 -0.082 0.000 1.039 213 S HN 0.155 nan 8.310 nan 0.000 0.548 214 D N 0.305 120.653 120.400 -0.087 0.000 2.348 214 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 214 D C 1.737 178.000 176.300 -0.062 0.000 0.970 214 D CA 0.624 54.581 54.000 -0.071 0.000 0.889 214 D CB -0.124 40.651 40.800 -0.041 0.000 0.912 214 D HN 0.531 nan 8.370 nan 0.000 0.524 215 R N 0.133 120.603 120.500 -0.050 0.000 2.193 215 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 215 R C 1.297 177.586 176.300 -0.018 0.000 1.055 215 R CA 0.109 56.240 56.100 0.052 0.000 0.995 215 R CB 0.234 30.679 30.300 0.243 0.000 0.893 215 R HN -0.079 nan 8.270 nan 0.000 0.459 216 R N 2.160 122.454 120.500 -0.344 0.000 2.220 216 R HA 0.171 4.511 4.340 -0.000 0.000 0.340 216 R C -0.683 175.474 176.300 -0.238 0.000 1.076 216 R CA -0.073 55.760 56.100 -0.445 0.000 0.920 216 R CB 0.201 30.055 30.300 -0.743 0.000 1.062 216 R HN 0.048 nan 8.270 nan 0.000 0.469 217 L N 6.742 127.872 121.223 -0.155 0.000 2.395 217 L HA 0.395 4.735 4.340 -0.000 0.000 0.269 217 L C -1.626 175.098 176.870 -0.243 0.000 1.133 217 L CA -2.004 52.754 54.840 -0.137 0.000 0.812 217 L CB 0.963 42.990 42.059 -0.053 0.000 1.125 217 L HN 0.459 nan 8.230 nan 0.000 0.452 218 P HA 0.177 nan 4.420 nan 0.000 0.276 218 P C -0.676 176.436 177.300 -0.315 0.000 1.252 218 P CA -0.448 62.477 63.100 -0.291 0.000 0.802 218 P CB 0.465 32.080 31.700 -0.141 0.000 1.035 219 F N -0.084 119.719 119.950 -0.245 0.000 2.545 219 F HA 0.411 4.938 4.527 -0.000 0.000 0.348 219 F C 1.789 177.464 175.800 -0.209 0.000 1.163 219 F CA 1.650 59.456 58.000 -0.323 0.000 1.331 219 F CB -0.155 38.326 39.000 -0.865 0.000 1.138 219 F HN 0.566 nan 8.300 nan 0.000 0.602 220 G N 0.694 109.574 108.800 0.133 0.000 3.504 220 G HA2 0.089 4.049 3.960 -0.000 0.000 0.157 220 G HA3 0.089 4.049 3.960 -0.000 0.000 0.157 220 G C -0.836 174.099 174.900 0.059 0.000 1.245 220 G CA -0.143 45.014 45.100 0.094 0.000 1.410 220 G HN 0.525 nan 8.290 nan 0.000 0.731 221 D N 1.341 121.767 120.400 0.043 0.000 3.058 221 D HA 0.471 5.111 4.640 -0.000 0.000 0.272 221 D C 0.888 177.214 176.300 0.043 0.000 1.350 221 D CA 0.357 54.362 54.000 0.008 0.000 0.863 221 D CB 0.456 41.271 40.800 0.025 0.000 1.064 221 D HN 0.510 nan 8.370 nan 0.000 0.488 222 G N 0.200 109.064 108.800 0.107 0.000 3.227 222 G HA2 0.296 4.256 3.960 -0.000 0.000 0.171 222 G HA3 0.296 4.256 3.960 -0.000 0.000 0.171 222 G C 1.089 176.116 174.900 0.212 0.000 1.463 222 G CA -0.555 44.645 45.100 0.166 0.000 1.016 222 G HN 0.157 nan 8.290 nan 0.000 0.594 223 I N -0.314 120.383 120.570 0.211 0.000 2.163 223 I HA 0.057 4.227 4.170 -0.000 0.000 0.240 223 I C 0.334 176.428 176.117 -0.038 0.000 1.081 223 I CA 0.772 62.104 61.300 0.053 0.000 1.353 223 I CB -0.142 37.696 38.000 -0.270 0.000 1.054 223 I HN -0.017 nan 8.210 nan 0.000 0.407 224 F N 2.302 122.366 119.950 0.190 0.000 2.350 224 F HA 0.400 4.926 4.527 -0.000 0.000 0.365 224 F C 0.305 176.124 175.800 0.032 0.000 1.122 224 F CA -0.398 57.619 58.000 0.029 0.000 1.139 224 F CB 0.231 39.026 39.000 -0.342 0.000 1.220 224 F HN -0.166 nan 8.300 nan 0.000 0.499 225 R N 1.442 121.977 120.500 0.058 0.000 2.494 225 R HA 0.212 4.552 4.340 -0.000 0.000 0.305 225 R C -0.590 175.440 176.300 -0.451 0.000 0.959 225 R CA -0.820 55.113 56.100 -0.277 0.000 0.864 225 R CB 1.694 31.516 30.300 -0.796 0.000 1.159 225 R HN 0.628 nan 8.270 nan 0.000 0.446 226 H N 4.177 122.888 119.070 -0.597 0.000 3.109 226 H HA 0.094 4.650 4.556 -0.000 0.000 0.266 226 H C -1.005 173.957 175.328 -0.609 0.000 1.334 226 H CA -0.178 55.478 56.048 -0.653 0.000 1.456 226 H CB 0.227 29.576 29.762 -0.688 0.000 1.587 226 H HN 0.471 nan 8.280 nan 0.000 0.500 227 Y N 6.823 126.805 120.300 -0.532 0.000 2.417 227 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 227 Y C -1.555 174.069 175.900 -0.460 0.000 0.961 227 Y CA -3.078 54.733 58.100 -0.483 0.000 1.215 227 Y CB 1.214 39.439 38.460 -0.392 0.000 1.120 227 Y HN 0.601 nan 8.280 nan 0.000 0.499 228 P HA -0.212 nan 4.420 nan 0.000 0.221 228 P C 1.027 178.317 177.300 -0.016 0.000 1.145 228 P CA 1.443 64.418 63.100 -0.208 0.000 0.795 228 P CB 0.392 31.993 31.700 -0.164 0.000 0.775 229 E N 0.552 120.764 120.200 0.020 0.000 2.338 229 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 229 E C 1.731 178.399 176.600 0.112 0.000 1.007 229 E CA 0.854 57.293 56.400 0.066 0.000 0.849 229 E CB -0.940 28.799 29.700 0.064 0.000 0.774 229 E HN 0.338 nan 8.360 nan 0.000 0.506 230 L N 0.461 121.764 121.223 0.134 0.000 2.554 230 L HA 0.196 4.535 4.340 -0.000 0.000 0.225 230 L C 1.077 178.165 176.870 0.363 0.000 1.104 230 L CA -0.219 54.763 54.840 0.237 0.000 0.866 230 L CB -0.060 42.153 42.059 0.257 0.000 1.047 230 L HN -0.036 nan 8.230 nan 0.000 0.468 231 D N 0.230 120.773 120.400 0.237 0.000 2.383 231 D HA 0.562 5.202 4.640 -0.000 0.000 0.248 231 D C 0.017 176.468 176.300 0.251 0.000 1.170 231 D CA 0.373 54.576 54.000 0.337 0.000 0.977 231 D CB 1.722 42.645 40.800 0.206 0.000 1.120 231 D HN 0.088 nan 8.370 nan 0.000 0.481 232 G N -0.997 107.942 108.800 0.233 0.000 2.411 232 G HA2 0.546 4.506 3.960 -0.000 0.000 0.295 232 G HA3 0.546 4.506 3.960 -0.000 0.000 0.295 232 G C -0.828 174.149 174.900 0.128 0.000 1.542 232 G CA -0.059 45.132 45.100 0.152 0.000 0.814 232 G HN 0.564 nan 8.290 nan 0.000 0.557 233 A N 0.000 122.875 122.820 0.092 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 233 A CA 0.000 52.081 52.037 0.073 0.000 0.836 233 A CB 0.000 19.032 19.000 0.053 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486