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 3is8_1_C DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.526 176.600 -0.124 0.000 0.988 2 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 2 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 3 G N 0.806 109.526 108.800 -0.133 0.000 2.580 3 G HA2 0.152 4.112 3.960 -0.000 0.000 0.278 3 G HA3 0.152 4.112 3.960 -0.000 0.000 0.278 3 G C -0.397 174.466 174.900 -0.062 0.000 1.212 3 G CA -0.343 44.705 45.100 -0.087 0.000 0.939 3 G HN 0.468 nan 8.290 nan 0.000 0.513 4 D N -0.476 119.896 120.400 -0.047 0.000 2.472 4 D HA -0.017 4.623 4.640 -0.000 0.000 0.237 4 D C 1.009 177.276 176.300 -0.054 0.000 1.141 4 D CA -0.121 53.856 54.000 -0.039 0.000 0.875 4 D CB 0.858 41.644 40.800 -0.023 0.000 1.192 4 D HN 0.256 nan 8.370 nan 0.000 0.450 5 K N 2.467 122.838 120.400 -0.049 0.000 2.217 5 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 5 K C 1.395 177.940 176.600 -0.091 0.000 1.051 5 K CA 0.701 56.952 56.287 -0.059 0.000 0.952 5 K CB 0.281 32.755 32.500 -0.043 0.000 0.736 5 K HN 0.373 nan 8.250 nan 0.000 0.453 6 K N 0.130 120.454 120.400 -0.126 0.000 2.211 6 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 6 K C 2.114 178.537 176.600 -0.294 0.000 1.052 6 K CA 0.319 56.462 56.287 -0.240 0.000 0.973 6 K CB -0.205 32.128 32.500 -0.280 0.000 0.766 6 K HN -0.080 nan 8.250 nan 0.000 0.466 7 V N 2.224 121.994 119.914 -0.239 0.000 2.295 7 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 7 V C 2.353 178.419 176.094 -0.046 0.000 1.049 7 V CA 1.500 63.726 62.300 -0.122 0.000 1.024 7 V CB -0.389 31.388 31.823 -0.077 0.000 0.648 7 V HN 0.154 nan 8.190 nan 0.000 0.447 8 I N -0.137 120.398 120.570 -0.058 0.000 2.264 8 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 8 I C 2.629 178.720 176.117 -0.043 0.000 1.111 8 I CA 2.056 63.333 61.300 -0.039 0.000 1.382 8 I CB -0.363 37.611 38.000 -0.044 0.000 1.060 8 I HN 0.433 nan 8.210 nan 0.000 0.418 9 Q N 0.129 119.879 119.800 -0.083 0.000 2.083 9 Q HA -0.225 4.115 4.340 -0.000 0.000 0.198 9 Q C 2.302 178.234 176.000 -0.114 0.000 0.969 9 Q CA 1.314 57.049 55.803 -0.112 0.000 0.838 9 Q CB -0.051 28.590 28.738 -0.162 0.000 0.900 9 Q HN 0.550 nan 8.270 nan 0.000 0.436 10 H N 0.548 119.553 119.070 -0.109 0.000 2.353 10 H HA -0.106 4.450 4.556 0.000 0.000 0.300 10 H C 2.237 177.536 175.328 -0.049 0.000 1.090 10 H CA 1.634 57.634 56.048 -0.080 0.000 1.327 10 H CB -0.047 29.653 29.762 -0.103 0.000 1.383 10 H HN 0.306 nan 8.280 nan 0.000 0.508 11 L N 0.444 121.717 121.223 0.082 0.000 2.083 11 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 11 L C 2.310 179.196 176.870 0.026 0.000 1.083 11 L CA 0.826 55.692 54.840 0.044 0.000 0.752 11 L CB -0.385 41.691 42.059 0.029 0.000 0.899 11 L HN 0.201 nan 8.230 nan 0.000 0.433 12 N N 0.262 118.966 118.700 0.007 0.000 2.309 12 N HA -0.173 4.567 4.740 -0.000 0.000 0.182 12 N C 1.791 177.299 175.510 -0.003 0.000 1.018 12 N CA 1.024 54.071 53.050 -0.004 0.000 0.876 12 N CB 0.030 38.505 38.487 -0.020 0.000 0.972 12 N HN 0.350 nan 8.380 nan 0.000 0.434 13 K N 0.673 121.072 120.400 -0.000 0.000 2.025 13 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 13 K C 1.806 178.421 176.600 0.025 0.000 1.049 13 K CA 0.759 57.049 56.287 0.005 0.000 0.933 13 K CB 0.074 32.578 32.500 0.008 0.000 0.714 13 K HN -0.053 nan 8.250 nan 0.000 0.438 14 I N 1.733 122.328 120.570 0.042 0.000 2.163 14 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 14 I C 2.418 178.553 176.117 0.032 0.000 1.085 14 I CA 0.968 62.293 61.300 0.041 0.000 1.347 14 I CB -1.362 36.662 38.000 0.039 0.000 1.044 14 I HN 0.277 nan 8.210 nan 0.000 0.408 15 L N 1.707 122.945 121.223 0.025 0.000 2.013 15 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 15 L C 2.449 179.323 176.870 0.008 0.000 1.073 15 L CA 2.391 57.242 54.840 0.019 0.000 0.753 15 L CB -1.314 40.753 42.059 0.013 0.000 0.890 15 L HN 0.253 nan 8.230 nan 0.000 0.432 16 G N -1.042 107.759 108.800 0.002 0.000 2.440 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 16 G C 1.420 176.315 174.900 -0.009 0.000 1.154 16 G CA 1.112 46.207 45.100 -0.007 0.000 0.767 16 G HN 0.627 nan 8.290 nan 0.000 0.552 17 N N 0.099 118.802 118.700 0.005 0.000 2.188 17 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 17 N C 2.064 177.570 175.510 -0.007 0.000 1.018 17 N CA 0.814 53.868 53.050 0.006 0.000 0.858 17 N CB -0.020 38.485 38.487 0.031 0.000 0.989 17 N HN 0.197 nan 8.380 nan 0.000 0.426 18 E N 1.308 121.513 120.200 0.010 0.000 2.051 18 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 18 E C 2.178 178.748 176.600 -0.050 0.000 0.991 18 E CA 0.791 57.194 56.400 0.005 0.000 0.799 18 E CB -0.381 29.346 29.700 0.045 0.000 0.748 18 E HN 0.436 nan 8.360 nan 0.000 0.449 19 L N 0.494 121.691 121.223 -0.043 0.000 2.083 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 19 L C 2.547 179.363 176.870 -0.089 0.000 1.083 19 L CA 0.789 55.593 54.840 -0.061 0.000 0.752 19 L CB -0.440 41.592 42.059 -0.045 0.000 0.899 19 L HN 0.074 nan 8.230 nan 0.000 0.433 20 I N -0.030 120.488 120.570 -0.088 0.000 2.142 20 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 20 I C 2.858 178.850 176.117 -0.209 0.000 1.078 20 I CA 1.230 62.464 61.300 -0.110 0.000 1.343 20 I CB -0.540 37.415 38.000 -0.075 0.000 1.046 20 I HN 0.195 nan 8.210 nan 0.000 0.405 21 A N 1.151 123.802 122.820 -0.281 0.000 1.908 21 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 21 A C 2.303 179.495 177.584 -0.654 0.000 1.181 21 A CA 1.627 53.269 52.037 -0.659 0.000 0.627 21 A CB -0.950 17.734 19.000 -0.526 0.000 0.818 21 A HN 0.386 nan 8.150 nan 0.000 0.445 22 I N 0.064 120.459 120.570 -0.292 0.000 2.151 22 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 22 I C 2.183 178.258 176.117 -0.070 0.000 1.080 22 I CA 1.701 62.918 61.300 -0.138 0.000 1.339 22 I CB -0.452 37.489 38.000 -0.098 0.000 1.039 22 I HN 0.312 nan 8.210 nan 0.000 0.409 23 N N 0.129 118.767 118.700 -0.104 0.000 2.171 23 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 23 N C 1.736 177.221 175.510 -0.042 0.000 1.021 23 N CA 0.922 53.945 53.050 -0.045 0.000 0.854 23 N CB -0.333 38.113 38.487 -0.068 0.000 0.994 23 N HN 0.426 nan 8.380 nan 0.000 0.426 24 Q N -0.457 119.258 119.800 -0.142 0.000 2.050 24 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 24 Q C 1.240 177.194 176.000 -0.076 0.000 0.980 24 Q CA 1.335 57.016 55.803 -0.203 0.000 0.840 24 Q CB -0.122 28.500 28.738 -0.194 0.000 0.898 24 Q HN 0.340 nan 8.270 nan 0.000 0.424 25 Y N -0.552 119.745 120.300 -0.004 0.000 2.242 25 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 25 Y C 2.001 177.981 175.900 0.133 0.000 1.137 25 Y CA 0.527 58.702 58.100 0.124 0.000 1.181 25 Y CB -1.047 37.520 38.460 0.178 0.000 0.989 25 Y HN 0.219 nan 8.280 nan 0.000 0.527 26 F N -0.197 119.848 119.950 0.159 0.000 2.146 26 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 26 F C 2.276 178.123 175.800 0.078 0.000 1.096 26 F CA 0.912 58.985 58.000 0.122 0.000 1.275 26 F CB -0.400 38.636 39.000 0.060 0.000 1.008 26 F HN 0.030 nan 8.300 nan 0.000 0.480 27 L N 0.158 121.472 121.223 0.152 0.000 1.994 27 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 27 L C 2.316 179.152 176.870 -0.056 0.000 1.071 27 L CA 2.147 56.995 54.840 0.012 0.000 0.745 27 L CB -1.276 40.756 42.059 -0.045 0.000 0.892 27 L HN 0.228 nan 8.230 nan 0.000 0.431 28 H N -1.748 117.269 119.070 -0.088 0.000 2.390 28 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 28 H C 2.445 177.644 175.328 -0.215 0.000 1.106 28 H CA 1.242 57.111 56.048 -0.298 0.000 1.297 28 H CB 0.011 29.619 29.762 -0.255 0.000 1.375 28 H HN 0.508 nan 8.280 nan 0.000 0.509 29 S N 0.381 116.167 115.700 0.143 0.000 2.368 29 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 29 S C 2.129 176.739 174.600 0.017 0.000 1.029 29 S CA 0.988 59.305 58.200 0.194 0.000 0.988 29 S CB 0.092 63.315 63.200 0.039 0.000 0.838 29 S HN 0.196 nan 8.310 nan 0.000 0.462 30 R N 0.408 120.818 120.500 -0.150 0.000 2.153 30 R HA 0.327 4.667 4.340 -0.000 0.000 0.218 30 R C 2.266 178.435 176.300 -0.218 0.000 1.072 30 R CA 1.081 57.075 56.100 -0.178 0.000 0.990 30 R CB -0.583 29.610 30.300 -0.179 0.000 0.889 30 R HN 0.492 nan 8.270 nan 0.000 0.452 31 M N -1.604 117.794 119.600 -0.337 0.000 2.099 31 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 31 M C 1.345 177.202 176.300 -0.738 0.000 1.067 31 M CA 1.347 56.218 55.300 -0.715 0.000 1.124 31 M CB -0.227 31.836 32.600 -0.895 0.000 1.353 31 M HN 0.164 nan 8.290 nan 0.000 0.410 32 W N 1.210 122.334 121.300 -0.293 0.000 2.338 32 W HA -0.156 4.504 4.660 -0.000 0.000 0.304 32 W C 2.038 178.566 176.519 0.015 0.000 1.212 32 W CA 1.385 58.737 57.345 0.011 0.000 1.264 32 W CB -1.503 28.015 29.460 0.098 0.000 1.142 32 W HN 0.424 nan 8.180 nan 0.000 0.512 33 N N 0.140 118.931 118.700 0.152 0.000 2.084 33 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 33 N C 1.335 176.872 175.510 0.045 0.000 1.030 33 N CA 1.650 54.745 53.050 0.075 0.000 0.849 33 N CB -0.574 37.908 38.487 -0.008 0.000 1.012 33 N HN 0.021 nan 8.380 nan 0.000 0.423 34 D N 0.306 120.669 120.400 -0.061 0.000 2.133 34 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 34 D C 1.203 177.541 176.300 0.064 0.000 0.997 34 D CA 1.063 55.016 54.000 -0.078 0.000 0.840 34 D CB -0.018 40.629 40.800 -0.254 0.000 0.947 34 D HN 0.306 nan 8.370 nan 0.000 0.452 35 W N 0.172 121.523 121.300 0.086 0.000 2.937 35 W HA 0.321 4.981 4.660 -0.000 0.000 0.245 35 W C 1.747 178.317 176.519 0.085 0.000 1.306 35 W CA 1.122 58.521 57.345 0.090 0.000 1.470 35 W CB -0.705 28.835 29.460 0.133 0.000 1.132 35 W HN 0.293 nan 8.180 nan 0.000 0.675 36 G N 0.434 109.400 108.800 0.278 0.000 2.143 36 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 36 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 36 G C 0.109 175.104 174.900 0.157 0.000 0.981 36 G CA -0.166 45.042 45.100 0.180 0.000 0.665 36 G HN 0.200 nan 8.290 nan 0.000 0.528 37 L N 0.632 121.995 121.223 0.233 0.000 2.512 37 L HA 0.308 4.647 4.340 -0.000 0.000 0.247 37 L C 1.783 178.726 176.870 0.122 0.000 1.204 37 L CA -0.686 54.251 54.840 0.161 0.000 1.153 37 L CB 0.462 42.669 42.059 0.245 0.000 1.415 37 L HN -0.023 nan 8.230 nan 0.000 0.406 38 K N 0.695 121.150 120.400 0.090 0.000 2.217 38 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 38 K C 1.923 178.564 176.600 0.068 0.000 1.051 38 K CA 0.775 57.111 56.287 0.082 0.000 0.952 38 K CB 0.161 32.709 32.500 0.080 0.000 0.736 38 K HN 0.391 nan 8.250 nan 0.000 0.453 39 R N 0.738 121.271 120.500 0.056 0.000 2.075 39 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 39 R C 2.373 178.730 176.300 0.094 0.000 1.126 39 R CA 0.826 56.974 56.100 0.081 0.000 0.963 39 R CB -0.157 30.174 30.300 0.051 0.000 0.858 39 R HN 0.047 nan 8.270 nan 0.000 0.435 40 L N -0.820 120.375 121.223 -0.046 0.000 2.093 40 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 40 L C 2.434 179.252 176.870 -0.087 0.000 1.085 40 L CA 1.391 56.033 54.840 -0.330 0.000 0.755 40 L CB -0.587 40.845 42.059 -1.046 0.000 0.904 40 L HN 0.421 nan 8.230 nan 0.000 0.435 41 G N -0.589 108.267 108.800 0.094 0.000 2.446 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 41 G C 1.723 176.715 174.900 0.153 0.000 1.168 41 G CA 0.856 46.087 45.100 0.218 0.000 0.771 41 G HN 0.483 nan 8.290 nan 0.000 0.551 42 A N -0.292 122.597 122.820 0.114 0.000 1.898 42 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 42 A C 2.180 179.890 177.584 0.210 0.000 1.181 42 A CA 1.838 53.947 52.037 0.119 0.000 0.620 42 A CB -0.782 18.295 19.000 0.129 0.000 0.819 42 A HN 0.460 nan 8.150 nan 0.000 0.442 43 H N -0.402 118.740 119.070 0.120 0.000 2.357 43 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 43 H C 2.075 177.413 175.328 0.017 0.000 1.082 43 H CA 2.039 58.121 56.048 0.057 0.000 1.342 43 H CB -0.025 29.703 29.762 -0.056 0.000 1.389 43 H HN 0.565 nan 8.280 nan 0.000 0.511 44 E N -0.020 120.344 120.200 0.274 0.000 2.106 44 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 44 E C 2.187 178.897 176.600 0.185 0.000 0.984 44 E CA 1.112 57.677 56.400 0.276 0.000 0.806 44 E CB -0.584 29.417 29.700 0.502 0.000 0.750 44 E HN 0.490 nan 8.360 nan 0.000 0.458 45 Y N 0.430 120.726 120.300 -0.006 0.000 2.128 45 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 45 Y C 2.152 177.965 175.900 -0.145 0.000 1.154 45 Y CA 2.375 60.398 58.100 -0.129 0.000 1.149 45 Y CB -0.311 37.990 38.460 -0.265 0.000 0.976 45 Y HN 0.242 nan 8.280 nan 0.000 0.505 46 H N 0.027 119.044 119.070 -0.088 0.000 2.423 46 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 46 H C 2.016 177.189 175.328 -0.259 0.000 1.075 46 H CA 1.473 57.374 56.048 -0.245 0.000 1.342 46 H CB 0.020 29.638 29.762 -0.240 0.000 1.395 46 H HN 0.469 nan 8.280 nan 0.000 0.530 47 E N 0.485 120.609 120.200 -0.126 0.000 2.085 47 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 47 E C 2.344 178.938 176.600 -0.010 0.000 0.994 47 E CA 0.639 56.913 56.400 -0.210 0.000 0.801 47 E CB -0.307 29.141 29.700 -0.420 0.000 0.743 47 E HN 0.217 nan 8.360 nan 0.000 0.453 48 S N 0.365 116.112 115.700 0.079 0.000 2.356 48 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 48 S C 1.962 176.522 174.600 -0.066 0.000 1.032 48 S CA 0.712 58.983 58.200 0.120 0.000 1.005 48 S CB -0.048 63.273 63.200 0.201 0.000 0.867 48 S HN 0.108 nan 8.310 nan 0.000 0.449 49 I N 1.975 122.415 120.570 -0.218 0.000 2.286 49 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 49 I C 2.026 178.030 176.117 -0.188 0.000 1.115 49 I CA 1.373 62.534 61.300 -0.230 0.000 1.392 49 I CB -1.585 36.233 38.000 -0.303 0.000 1.065 49 I HN 0.286 nan 8.210 nan 0.000 0.418 50 D N 0.963 121.238 120.400 -0.208 0.000 2.104 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 50 D C 2.146 178.122 176.300 -0.539 0.000 0.994 50 D CA 1.141 54.944 54.000 -0.328 0.000 0.830 50 D CB -0.097 40.518 40.800 -0.307 0.000 0.959 50 D HN 0.356 nan 8.370 nan 0.000 0.452 51 E N 0.025 120.031 120.200 -0.324 0.000 2.106 51 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 51 E C 2.275 178.794 176.600 -0.135 0.000 0.984 51 E CA 0.443 56.707 56.400 -0.226 0.000 0.806 51 E CB -0.297 29.368 29.700 -0.058 0.000 0.750 51 E HN 0.437 nan 8.360 nan 0.000 0.458 52 M N 0.715 120.241 119.600 -0.123 0.000 2.149 52 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 52 M C 2.146 178.409 176.300 -0.062 0.000 1.064 52 M CA 1.517 56.767 55.300 -0.083 0.000 1.102 52 M CB -0.308 32.239 32.600 -0.089 0.000 1.369 52 M HN -0.039 nan 8.290 nan 0.000 0.408 53 K N -0.747 119.594 120.400 -0.099 0.000 2.155 53 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 53 K C 1.665 178.311 176.600 0.077 0.000 1.052 53 K CA 1.065 57.332 56.287 -0.033 0.000 0.948 53 K CB -0.271 32.199 32.500 -0.050 0.000 0.728 53 K HN 0.562 nan 8.250 nan 0.000 0.448 54 H N 0.408 119.478 119.070 -0.000 0.000 2.290 54 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 54 H C 2.272 177.601 175.328 0.003 0.000 1.087 54 H CA 0.846 56.898 56.048 0.007 0.000 1.291 54 H CB -0.012 29.761 29.762 0.018 0.000 1.369 54 H HN 0.253 nan 8.280 nan 0.000 0.492 55 A N 1.152 124.044 122.820 0.121 0.000 1.873 55 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 55 A C 2.057 179.666 177.584 0.042 0.000 1.193 55 A CA 2.074 54.145 52.037 0.057 0.000 0.629 55 A CB -0.652 18.358 19.000 0.018 0.000 0.826 55 A HN 0.436 nan 8.150 nan 0.000 0.447 56 D N -0.512 119.907 120.400 0.032 0.000 2.126 56 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 56 D C 1.926 178.245 176.300 0.032 0.000 1.001 56 D CA 1.927 55.940 54.000 0.022 0.000 0.841 56 D CB -0.220 40.589 40.800 0.014 0.000 0.949 56 D HN 0.487 nan 8.370 nan 0.000 0.446 57 K N -0.639 119.788 120.400 0.046 0.000 2.097 57 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 57 K C 2.370 178.993 176.600 0.038 0.000 1.049 57 K CA 0.624 56.934 56.287 0.040 0.000 0.933 57 K CB -0.091 32.438 32.500 0.048 0.000 0.717 57 K HN 0.231 nan 8.250 nan 0.000 0.442 58 L N 0.650 121.899 121.223 0.042 0.000 2.027 58 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 58 L C 2.265 179.158 176.870 0.038 0.000 1.074 58 L CA 1.116 55.978 54.840 0.037 0.000 0.745 58 L CB -0.386 41.694 42.059 0.036 0.000 0.898 58 L HN 0.138 nan 8.230 nan 0.000 0.433 59 I N -0.166 120.423 120.570 0.032 0.000 2.145 59 I HA -0.349 3.821 4.170 -0.000 0.000 0.244 59 I C 2.472 178.613 176.117 0.041 0.000 1.075 59 I CA 1.597 62.914 61.300 0.029 0.000 1.332 59 I CB -0.329 37.683 38.000 0.019 0.000 1.033 59 I HN 0.325 nan 8.210 nan 0.000 0.410 60 E N 0.034 120.259 120.200 0.042 0.000 2.072 60 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 60 E C 2.226 178.881 176.600 0.092 0.000 0.985 60 E CA 0.796 57.227 56.400 0.051 0.000 0.801 60 E CB -0.090 29.625 29.700 0.025 0.000 0.750 60 E HN 0.239 nan 8.360 nan 0.000 0.452 61 R N 1.329 121.881 120.500 0.086 0.000 2.073 61 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 61 R C 2.040 178.430 176.300 0.150 0.000 1.134 61 R CA 1.255 57.437 56.100 0.138 0.000 0.952 61 R CB -0.521 29.836 30.300 0.094 0.000 0.850 61 R HN 0.145 nan 8.270 nan 0.000 0.433 62 I N -0.058 120.563 120.570 0.085 0.000 2.163 62 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 62 I C 1.754 177.902 176.117 0.051 0.000 1.085 62 I CA 0.796 62.127 61.300 0.052 0.000 1.347 62 I CB -0.304 37.713 38.000 0.029 0.000 1.044 62 I HN 0.176 nan 8.210 nan 0.000 0.408 63 L N -0.042 121.223 121.223 0.070 0.000 2.012 63 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 63 L C 2.371 179.298 176.870 0.095 0.000 1.073 63 L CA 1.936 56.817 54.840 0.067 0.000 0.748 63 L CB -1.388 40.715 42.059 0.072 0.000 0.891 63 L HN 0.232 nan 8.230 nan 0.000 0.431 64 F N -0.044 119.906 119.950 -0.000 0.000 2.171 64 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 64 F C 2.083 177.883 175.800 0.000 0.000 1.090 64 F CA 1.311 59.312 58.000 0.001 0.000 1.293 64 F CB -0.257 38.746 39.000 0.004 0.000 1.013 64 F HN 0.000 nan 8.300 nan 0.000 0.486 65 L N 0.108 121.224 121.223 -0.178 0.000 2.610 65 L HA -0.024 4.316 4.340 -0.000 0.000 0.232 65 L C 0.630 177.388 176.870 -0.186 0.000 1.149 65 L CA 0.778 55.458 54.840 -0.266 0.000 0.872 65 L CB -0.657 41.343 42.059 -0.097 0.000 0.992 65 L HN 0.162 nan 8.230 nan 0.000 0.447 66 E N -0.319 119.802 120.200 -0.133 0.000 2.957 66 E HA -0.140 4.210 4.350 -0.000 0.000 0.287 66 E C 0.478 177.044 176.600 -0.056 0.000 0.976 66 E CA 0.673 57.020 56.400 -0.088 0.000 0.907 66 E CB -1.253 28.381 29.700 -0.110 0.000 1.456 66 E HN 0.549 nan 8.360 nan 0.000 0.421 67 G N -0.538 108.238 108.800 -0.041 0.000 2.535 67 G HA2 0.644 4.604 3.960 -0.000 0.000 0.303 67 G HA3 0.644 4.604 3.960 -0.000 0.000 0.303 67 G C -0.484 174.406 174.900 -0.017 0.000 1.237 67 G CA -0.837 44.246 45.100 -0.029 0.000 0.986 67 G HN 0.074 nan 8.290 nan 0.000 0.494 68 L N 1.459 122.672 121.223 -0.017 0.000 2.277 68 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 68 L C -2.171 174.693 176.870 -0.010 0.000 1.028 68 L CA -1.625 53.208 54.840 -0.013 0.000 0.835 68 L CB 1.954 44.004 42.059 -0.016 0.000 1.215 68 L HN 0.249 nan 8.230 nan 0.000 0.425 69 P HA 0.043 nan 4.420 nan 0.000 0.271 69 P C -0.720 176.575 177.300 -0.008 0.000 1.220 69 P CA -0.258 62.840 63.100 -0.003 0.000 0.768 69 P CB 0.490 32.192 31.700 0.003 0.000 0.848 70 N N 3.304 121.997 118.700 -0.011 0.000 2.469 70 N HA 0.125 4.865 4.740 -0.000 0.000 0.239 70 N C -0.278 175.223 175.510 -0.015 0.000 1.053 70 N CA -0.104 52.937 53.050 -0.014 0.000 0.937 70 N CB -0.157 38.319 38.487 -0.018 0.000 1.163 70 N HN 0.168 nan 8.380 nan 0.000 0.509 71 L N 2.702 123.916 121.223 -0.016 0.000 2.769 71 L HA 0.273 4.613 4.340 -0.000 0.000 0.240 71 L C 1.710 178.566 176.870 -0.023 0.000 1.163 71 L CA 0.148 54.976 54.840 -0.020 0.000 0.962 71 L CB 0.347 42.394 42.059 -0.020 0.000 1.258 71 L HN 0.492 nan 8.230 nan 0.000 0.513 72 Q N -0.235 119.553 119.800 -0.021 0.000 2.297 72 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 72 Q C -0.179 175.808 176.000 -0.022 0.000 0.931 72 Q CA 0.872 56.662 55.803 -0.021 0.000 0.885 72 Q CB 0.532 29.259 28.738 -0.019 0.000 0.991 72 Q HN 0.227 nan 8.270 nan 0.000 0.498 73 D N 0.626 121.014 120.400 -0.021 0.000 2.232 73 D HA 0.279 4.919 4.640 -0.000 0.000 0.242 73 D C -1.163 175.123 176.300 -0.023 0.000 1.093 73 D CA -0.275 53.712 54.000 -0.021 0.000 0.845 73 D CB 1.498 42.286 40.800 -0.020 0.000 1.124 73 D HN 0.094 nan 8.370 nan 0.000 0.467 74 L N 2.755 123.963 121.223 -0.025 0.000 2.345 74 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 74 L C 0.604 177.459 176.870 -0.025 0.000 0.999 74 L CA -0.390 54.433 54.840 -0.029 0.000 0.849 74 L CB 1.342 43.382 42.059 -0.033 0.000 1.220 74 L HN 0.399 nan 8.230 nan 0.000 0.422 75 G N 2.776 111.562 108.800 -0.024 0.000 2.529 75 G HA2 0.095 4.055 3.960 -0.000 0.000 0.277 75 G HA3 0.095 4.055 3.960 -0.000 0.000 0.277 75 G C -0.603 174.285 174.900 -0.020 0.000 1.383 75 G CA -0.566 44.523 45.100 -0.019 0.000 1.050 75 G HN 0.648 nan 8.290 nan 0.000 0.526 76 K N -0.532 119.860 120.400 -0.013 0.000 2.349 76 K HA 0.288 4.608 4.320 -0.000 0.000 0.288 76 K C -0.354 176.237 176.600 -0.015 0.000 1.058 76 K CA -0.430 55.851 56.287 -0.011 0.000 0.953 76 K CB 0.354 32.853 32.500 -0.001 0.000 0.997 76 K HN 0.051 nan 8.250 nan 0.000 0.477 77 L N 5.777 126.985 121.223 -0.025 0.000 2.410 77 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 77 L C -0.201 176.662 176.870 -0.010 0.000 1.144 77 L CA 0.351 55.170 54.840 -0.036 0.000 0.863 77 L CB 0.338 42.364 42.059 -0.056 0.000 1.140 77 L HN 0.597 nan 8.230 nan 0.000 0.463 78 L N 5.484 126.713 121.223 0.010 0.000 2.315 78 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 78 L C -0.390 176.538 176.870 0.096 0.000 1.088 78 L CA -0.336 54.538 54.840 0.057 0.000 0.899 78 L CB 0.264 42.375 42.059 0.088 0.000 1.277 78 L HN 0.354 nan 8.230 nan 0.000 0.431 79 I N 2.323 122.945 120.570 0.087 0.000 2.321 79 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 79 I C 0.921 177.159 176.117 0.202 0.000 0.998 79 I CA -0.134 61.258 61.300 0.153 0.000 1.227 79 I CB 1.394 39.422 38.000 0.045 0.000 1.368 79 I HN 0.400 nan 8.210 nan 0.000 0.466 80 G N 4.691 113.673 108.800 0.304 0.000 2.522 80 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 80 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 80 G C 0.498 175.443 174.900 0.075 0.000 1.210 80 G CA -0.270 44.884 45.100 0.089 0.000 0.960 80 G HN 0.747 nan 8.290 nan 0.000 0.497 81 E N -1.654 118.591 120.200 0.075 0.000 2.490 81 E HA 0.129 4.479 4.350 -0.000 0.000 0.209 81 E C 0.131 176.829 176.600 0.163 0.000 0.971 81 E CA -0.145 56.331 56.400 0.127 0.000 0.988 81 E CB 0.213 29.961 29.700 0.080 0.000 1.029 81 E HN 0.483 nan 8.360 nan 0.000 0.496 82 N N -0.399 118.355 118.700 0.090 0.000 2.825 82 N HA 0.006 4.746 4.740 -0.000 0.000 0.253 82 N C 0.499 176.064 175.510 0.091 0.000 1.426 82 N CA -0.116 52.956 53.050 0.037 0.000 0.851 82 N CB 1.192 39.645 38.487 -0.057 0.000 1.470 82 N HN -0.133 nan 8.380 nan 0.000 0.517 83 T N -1.693 112.974 114.554 0.188 0.000 2.788 83 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 83 T C 1.364 176.202 174.700 0.231 0.000 1.044 83 T CA 2.071 64.433 62.100 0.436 0.000 1.139 83 T CB -0.361 68.972 68.868 0.775 0.000 0.867 83 T HN 0.582 nan 8.240 nan 0.000 0.454 84 Q N 0.230 120.079 119.800 0.082 0.000 2.084 84 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 84 Q C 2.365 178.366 176.000 0.002 0.000 0.978 84 Q CA 1.901 57.706 55.803 0.003 0.000 0.844 84 Q CB -0.101 28.618 28.738 -0.031 0.000 0.898 84 Q HN 0.729 nan 8.270 nan 0.000 0.426 85 E N -0.243 119.959 120.200 0.005 0.000 2.077 85 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 85 E C 2.011 178.597 176.600 -0.023 0.000 0.989 85 E CA 1.496 57.895 56.400 -0.002 0.000 0.800 85 E CB -0.085 29.619 29.700 0.006 0.000 0.746 85 E HN 0.439 nan 8.360 nan 0.000 0.452 86 M N 0.344 119.881 119.600 -0.105 0.000 2.117 86 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 86 M C 2.257 178.504 176.300 -0.088 0.000 1.065 86 M CA 1.349 56.420 55.300 -0.381 0.000 1.114 86 M CB -0.235 31.817 32.600 -0.912 0.000 1.361 86 M HN 0.086 nan 8.290 nan 0.000 0.408 87 L N -0.464 120.801 121.223 0.071 0.000 2.056 87 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 87 L C 2.678 179.559 176.870 0.018 0.000 1.078 87 L CA 1.107 55.993 54.840 0.078 0.000 0.749 87 L CB -0.579 41.480 42.059 0.001 0.000 0.901 87 L HN 0.288 nan 8.230 nan 0.000 0.433 88 Q N -0.678 119.126 119.800 0.006 0.000 2.172 88 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 88 Q C 2.279 178.307 176.000 0.047 0.000 0.964 88 Q CA 1.746 57.552 55.803 0.005 0.000 0.855 88 Q CB -0.405 28.330 28.738 -0.005 0.000 0.918 88 Q HN 0.470 nan 8.270 nan 0.000 0.444 89 C N 0.656 120.007 119.300 0.085 0.000 2.446 89 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 89 C C 1.995 177.106 174.990 0.201 0.000 1.275 89 C CA 0.798 59.901 59.018 0.143 0.000 1.727 89 C CB -0.845 27.021 27.740 0.210 0.000 2.010 89 C HN 0.583 nan 8.230 nan 0.000 0.486 90 D N 0.778 121.332 120.400 0.256 0.000 2.123 90 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 90 D C 1.840 178.221 176.300 0.135 0.000 0.992 90 D CA 0.981 55.157 54.000 0.293 0.000 0.833 90 D CB -0.644 40.258 40.800 0.170 0.000 0.954 90 D HN 0.336 nan 8.370 nan 0.000 0.455 91 L N 0.972 122.219 121.223 0.041 0.000 2.083 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 91 L C 1.476 178.372 176.870 0.042 0.000 1.083 91 L CA 1.589 56.428 54.840 -0.001 0.000 0.752 91 L CB -0.524 41.514 42.059 -0.034 0.000 0.899 91 L HN -0.101 nan 8.230 nan 0.000 0.433 92 N N -0.552 118.186 118.700 0.063 0.000 2.188 92 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 92 N C 1.767 177.325 175.510 0.080 0.000 1.018 92 N CA 1.452 54.539 53.050 0.062 0.000 0.858 92 N CB -0.393 38.130 38.487 0.060 0.000 0.989 92 N HN 0.324 nan 8.380 nan 0.000 0.426 93 L N 1.677 122.970 121.223 0.117 0.000 2.109 93 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 93 L C 1.864 178.816 176.870 0.136 0.000 1.086 93 L CA 1.537 56.452 54.840 0.125 0.000 0.760 93 L CB -0.251 41.906 42.059 0.163 0.000 0.910 93 L HN 0.038 nan 8.230 nan 0.000 0.437 94 E N -0.487 119.808 120.200 0.157 0.000 2.152 94 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 94 E C 2.273 178.936 176.600 0.105 0.000 0.983 94 E CA 0.988 57.483 56.400 0.159 0.000 0.818 94 E CB -0.146 29.638 29.700 0.140 0.000 0.758 94 E HN 0.513 nan 8.360 nan 0.000 0.467 95 L N 0.744 122.013 121.223 0.077 0.000 2.156 95 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 95 L C 2.473 179.377 176.870 0.057 0.000 1.095 95 L CA 0.892 55.767 54.840 0.058 0.000 0.770 95 L CB -0.221 41.863 42.059 0.042 0.000 0.914 95 L HN 0.016 nan 8.230 nan 0.000 0.439 96 K N 0.870 121.307 120.400 0.061 0.000 2.155 96 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 96 K C 1.950 178.586 176.600 0.060 0.000 1.052 96 K CA 1.449 57.769 56.287 0.055 0.000 0.948 96 K CB -0.184 32.347 32.500 0.051 0.000 0.728 96 K HN 0.159 nan 8.250 nan 0.000 0.448 97 A N -0.337 122.528 122.820 0.074 0.000 1.930 97 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 97 A C 2.311 179.936 177.584 0.068 0.000 1.175 97 A CA 1.992 54.075 52.037 0.076 0.000 0.627 97 A CB -1.048 18.015 19.000 0.104 0.000 0.815 97 A HN 0.415 nan 8.150 nan 0.000 0.443 98 T N -0.781 113.815 114.554 0.070 0.000 2.812 98 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 98 T C 2.019 176.747 174.700 0.046 0.000 1.042 98 T CA 1.623 63.758 62.100 0.059 0.000 1.140 98 T CB -0.146 68.761 68.868 0.065 0.000 0.870 98 T HN 0.579 nan 8.240 nan 0.000 0.445 99 K N 0.599 121.027 120.400 0.047 0.000 2.026 99 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 99 K C 1.808 178.436 176.600 0.048 0.000 1.048 99 K CA 1.873 58.185 56.287 0.043 0.000 0.929 99 K CB -0.127 32.398 32.500 0.042 0.000 0.713 99 K HN 0.176 nan 8.250 nan 0.000 0.439 100 D N 0.795 121.228 120.400 0.056 0.000 2.123 100 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 100 D C 1.865 178.201 176.300 0.060 0.000 0.992 100 D CA 0.710 54.753 54.000 0.073 0.000 0.833 100 D CB -0.122 40.722 40.800 0.074 0.000 0.954 100 D HN 0.126 nan 8.370 nan 0.000 0.455 101 L N 0.884 122.131 121.223 0.040 0.000 2.046 101 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 101 L C 2.310 179.177 176.870 -0.006 0.000 1.077 101 L CA 1.442 56.291 54.840 0.015 0.000 0.747 101 L CB -0.743 41.325 42.059 0.015 0.000 0.896 101 L HN 0.012 nan 8.230 nan 0.000 0.432 102 R N -0.489 120.015 120.500 0.007 0.000 2.081 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 102 R C 2.042 178.329 176.300 -0.022 0.000 1.131 102 R CA 1.381 57.480 56.100 -0.002 0.000 0.960 102 R CB -0.276 30.032 30.300 0.012 0.000 0.856 102 R HN 0.482 nan 8.270 nan 0.000 0.436 103 E N 0.643 120.839 120.200 -0.008 0.000 2.110 103 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 103 E C 2.053 178.524 176.600 -0.215 0.000 0.988 103 E CA 1.190 57.579 56.400 -0.018 0.000 0.804 103 E CB -0.119 29.640 29.700 0.099 0.000 0.745 103 E HN 0.382 nan 8.360 nan 0.000 0.458 104 A N 0.979 123.625 122.820 -0.290 0.000 1.930 104 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 104 A C 2.138 179.547 177.584 -0.292 0.000 1.175 104 A CA 0.906 52.601 52.037 -0.571 0.000 0.627 104 A CB -0.423 18.441 19.000 -0.226 0.000 0.815 104 A HN 0.131 nan 8.150 nan 0.000 0.443 105 I N -0.641 119.845 120.570 -0.140 0.000 2.286 105 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 105 I C 2.338 178.425 176.117 -0.049 0.000 1.104 105 I CA 0.812 62.074 61.300 -0.065 0.000 1.397 105 I CB -0.242 37.742 38.000 -0.026 0.000 1.072 105 I HN 0.145 nan 8.210 nan 0.000 0.417 106 V N 0.464 120.343 119.914 -0.058 0.000 2.252 106 V HA -0.405 3.715 4.120 -0.000 0.000 0.249 106 V C 2.421 178.481 176.094 -0.056 0.000 1.056 106 V CA 2.518 64.791 62.300 -0.046 0.000 1.022 106 V CB -0.948 30.849 31.823 -0.044 0.000 0.641 106 V HN 0.485 nan 8.190 nan 0.000 0.445 107 H N -1.530 117.441 119.070 -0.164 0.000 2.387 107 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 107 H C 2.336 177.583 175.328 -0.134 0.000 1.090 107 H CA 2.134 58.100 56.048 -0.137 0.000 1.332 107 H CB -0.091 29.570 29.762 -0.169 0.000 1.386 107 H HN 0.467 nan 8.280 nan 0.000 0.516 108 C N 0.188 119.506 119.300 0.031 0.000 2.429 108 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 108 C C 2.640 177.561 174.990 -0.115 0.000 1.262 108 C CA 1.287 60.284 59.018 -0.036 0.000 1.733 108 C CB -0.531 27.186 27.740 -0.039 0.000 2.010 108 C HN 0.656 nan 8.230 nan 0.000 0.483 109 E N 1.046 121.212 120.200 -0.058 0.000 2.051 109 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 109 E C 2.265 178.800 176.600 -0.109 0.000 0.991 109 E CA 1.662 58.052 56.400 -0.017 0.000 0.799 109 E CB -0.577 29.162 29.700 0.066 0.000 0.748 109 E HN 0.715 nan 8.360 nan 0.000 0.449 110 Q N 0.128 119.840 119.800 -0.146 0.000 2.170 110 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 110 Q C 1.608 177.360 176.000 -0.413 0.000 0.976 110 Q CA 1.915 57.578 55.803 -0.233 0.000 0.858 110 Q CB 0.078 28.668 28.738 -0.247 0.000 0.907 110 Q HN 0.348 nan 8.270 nan 0.000 0.433 111 V N -3.754 115.951 119.914 -0.349 0.000 3.483 111 V HA 0.210 4.330 4.120 -0.000 0.000 0.301 111 V C -0.404 175.451 176.094 -0.397 0.000 1.389 111 V CA 0.002 62.086 62.300 -0.360 0.000 1.101 111 V CB -0.273 31.494 31.823 -0.092 0.000 0.971 111 V HN 0.423 nan 8.190 nan 0.000 0.434 112 H N -0.247 118.616 119.070 -0.345 0.000 2.969 112 H HA -0.138 4.418 4.556 0.001 0.000 0.269 112 H C 0.170 175.038 175.328 -0.767 0.000 1.230 112 H CA 1.152 56.754 56.048 -0.744 0.000 1.123 112 H CB -1.958 27.622 29.762 -0.303 0.000 1.289 112 H HN 0.746 nan 8.280 nan 0.000 0.364 113 D N 0.284 120.426 120.400 -0.430 0.000 2.564 113 D HA 0.130 4.770 4.640 -0.000 0.000 0.226 113 D C 0.823 177.027 176.300 -0.160 0.000 1.149 113 D CA -0.386 53.493 54.000 -0.202 0.000 0.994 113 D CB -0.448 40.303 40.800 -0.082 0.000 1.029 113 D HN 0.224 nan 8.370 nan 0.000 0.517 114 Y N 0.908 121.258 120.300 0.082 0.000 2.457 114 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 114 Y C 2.278 178.207 175.900 0.047 0.000 1.125 114 Y CA 0.185 58.322 58.100 0.061 0.000 1.254 114 Y CB -0.104 38.390 38.460 0.056 0.000 1.012 114 Y HN 0.209 nan 8.280 nan 0.000 0.555 115 V N -1.520 118.503 119.914 0.182 0.000 2.379 115 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 115 V C 2.237 178.383 176.094 0.086 0.000 1.044 115 V CA 1.917 64.290 62.300 0.121 0.000 1.036 115 V CB -0.705 31.186 31.823 0.113 0.000 0.664 115 V HN 0.292 nan 8.190 nan 0.000 0.453 116 S N -0.268 115.477 115.700 0.075 0.000 2.368 116 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 116 S C 2.110 176.731 174.600 0.036 0.000 1.030 116 S CA 1.896 60.125 58.200 0.050 0.000 0.999 116 S CB -0.384 62.836 63.200 0.034 0.000 0.844 116 S HN 0.577 nan 8.310 nan 0.000 0.459 117 R N 1.426 121.953 120.500 0.045 0.000 2.096 117 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 117 R C 1.861 178.191 176.300 0.050 0.000 1.139 117 R CA 1.964 58.094 56.100 0.049 0.000 0.952 117 R CB -0.448 29.910 30.300 0.097 0.000 0.854 117 R HN 0.324 nan 8.270 nan 0.000 0.436 118 D N 0.415 120.855 120.400 0.067 0.000 2.123 118 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 118 D C 1.923 178.236 176.300 0.021 0.000 0.992 118 D CA 1.213 55.241 54.000 0.047 0.000 0.833 118 D CB -0.028 40.804 40.800 0.053 0.000 0.954 118 D HN 0.310 nan 8.370 nan 0.000 0.455 119 L N 0.720 121.954 121.223 0.018 0.000 2.046 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 119 L C 2.473 179.327 176.870 -0.027 0.000 1.077 119 L CA 0.886 55.725 54.840 -0.002 0.000 0.747 119 L CB -0.189 41.874 42.059 0.007 0.000 0.896 119 L HN 0.090 nan 8.230 nan 0.000 0.432 120 L N -0.795 120.418 121.223 -0.017 0.000 2.109 120 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 120 L C 2.847 179.697 176.870 -0.034 0.000 1.086 120 L CA 0.869 55.689 54.840 -0.033 0.000 0.760 120 L CB -0.568 41.478 42.059 -0.022 0.000 0.910 120 L HN 0.040 nan 8.230 nan 0.000 0.437 121 K N -0.516 119.877 120.400 -0.012 0.000 2.057 121 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 121 K C 1.680 178.272 176.600 -0.014 0.000 1.049 121 K CA 1.499 57.783 56.287 -0.004 0.000 0.931 121 K CB -0.588 31.919 32.500 0.012 0.000 0.714 121 K HN 0.429 nan 8.250 nan 0.000 0.440 122 D N 0.143 120.530 120.400 -0.022 0.000 2.117 122 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 122 D C 1.869 178.125 176.300 -0.074 0.000 0.987 122 D CA 1.203 55.188 54.000 -0.025 0.000 0.829 122 D CB -0.198 40.593 40.800 -0.016 0.000 0.961 122 D HN 0.287 nan 8.370 nan 0.000 0.460 123 I N 0.321 120.798 120.570 -0.156 0.000 2.252 123 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 123 I C 2.327 178.350 176.117 -0.157 0.000 1.102 123 I CA 0.358 61.455 61.300 -0.339 0.000 1.385 123 I CB -0.051 37.711 38.000 -0.398 0.000 1.064 123 I HN -0.008 nan 8.210 nan 0.000 0.414 124 L N 1.069 122.252 121.223 -0.066 0.000 2.042 124 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 124 L C 2.407 179.295 176.870 0.030 0.000 1.076 124 L CA 1.963 56.802 54.840 -0.002 0.000 0.749 124 L CB -0.696 41.365 42.059 0.004 0.000 0.893 124 L HN 0.248 nan 8.230 nan 0.000 0.432 125 E N -1.270 118.944 120.200 0.024 0.000 2.085 125 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 125 E C 2.266 178.913 176.600 0.078 0.000 0.994 125 E CA 1.482 57.910 56.400 0.046 0.000 0.801 125 E CB -0.227 29.494 29.700 0.036 0.000 0.743 125 E HN 0.589 nan 8.360 nan 0.000 0.453 126 S N -0.113 115.640 115.700 0.090 0.000 2.383 126 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 126 S C 1.725 176.450 174.600 0.208 0.000 1.026 126 S CA 1.084 59.379 58.200 0.159 0.000 0.981 126 S CB -0.224 63.124 63.200 0.247 0.000 0.818 126 S HN 0.260 nan 8.310 nan 0.000 0.472 127 E N 1.349 121.665 120.200 0.195 0.000 2.110 127 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 127 E C 2.015 178.735 176.600 0.199 0.000 0.988 127 E CA 1.084 57.623 56.400 0.232 0.000 0.804 127 E CB -0.480 29.327 29.700 0.179 0.000 0.745 127 E HN 0.721 nan 8.360 nan 0.000 0.458 128 E N 0.785 121.069 120.200 0.140 0.000 2.106 128 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 128 E C 1.994 178.676 176.600 0.137 0.000 0.984 128 E CA 0.730 57.200 56.400 0.116 0.000 0.806 128 E CB 0.001 29.750 29.700 0.080 0.000 0.750 128 E HN 0.367 nan 8.360 nan 0.000 0.458 129 E N -0.122 120.171 120.200 0.155 0.000 2.085 129 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 129 E C 2.049 178.808 176.600 0.266 0.000 0.994 129 E CA 0.976 57.482 56.400 0.176 0.000 0.801 129 E CB -0.213 29.576 29.700 0.149 0.000 0.743 129 E HN 0.420 nan 8.360 nan 0.000 0.453 130 H N 0.279 119.446 119.070 0.163 0.000 2.387 130 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 130 H C 2.225 177.674 175.328 0.202 0.000 1.090 130 H CA 0.943 57.112 56.048 0.201 0.000 1.332 130 H CB 0.142 30.016 29.762 0.188 0.000 1.386 130 H HN 0.102 nan 8.280 nan 0.000 0.516 131 I N 0.549 121.206 120.570 0.145 0.000 2.226 131 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 131 I C 2.392 178.531 176.117 0.037 0.000 1.100 131 I CA 1.433 62.753 61.300 0.034 0.000 1.374 131 I CB -0.216 37.814 38.000 0.050 0.000 1.057 131 I HN 0.317 nan 8.210 nan 0.000 0.413 132 D N 0.221 120.676 120.400 0.091 0.000 2.104 132 D HA -0.296 4.343 4.640 -0.000 0.000 0.194 132 D C 2.091 178.435 176.300 0.074 0.000 0.994 132 D CA 1.584 55.629 54.000 0.075 0.000 0.830 132 D CB -0.234 40.627 40.800 0.101 0.000 0.959 132 D HN 0.410 nan 8.370 nan 0.000 0.452 133 Y N 0.942 121.268 120.300 0.043 0.000 2.097 133 Y HA -0.181 4.369 4.550 -0.000 0.000 0.282 133 Y C 2.096 177.961 175.900 -0.060 0.000 1.152 133 Y CA 1.530 59.642 58.100 0.020 0.000 1.136 133 Y CB -0.489 38.040 38.460 0.115 0.000 0.975 133 Y HN -0.034 nan 8.280 nan 0.000 0.498 134 L N 0.659 121.715 121.223 -0.278 0.000 2.017 134 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 134 L C 2.342 179.026 176.870 -0.309 0.000 1.073 134 L CA 2.160 56.759 54.840 -0.402 0.000 0.745 134 L CB -1.496 40.415 42.059 -0.247 0.000 0.894 134 L HN 0.427 nan 8.230 nan 0.000 0.432 135 E N -0.476 119.614 120.200 -0.184 0.000 2.110 135 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 135 E C 2.046 178.545 176.600 -0.167 0.000 0.988 135 E CA 1.588 57.903 56.400 -0.143 0.000 0.804 135 E CB -0.124 29.529 29.700 -0.079 0.000 0.745 135 E HN 0.470 nan 8.360 nan 0.000 0.458 136 T N 1.524 115.977 114.554 -0.169 0.000 2.684 136 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 136 T C 1.805 176.368 174.700 -0.227 0.000 1.036 136 T CA 1.169 63.178 62.100 -0.151 0.000 1.148 136 T CB -0.125 68.685 68.868 -0.096 0.000 0.863 136 T HN 0.070 nan 8.240 nan 0.000 0.436 137 Q N 0.526 120.093 119.800 -0.388 0.000 2.020 137 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 137 Q C 2.436 178.108 176.000 -0.546 0.000 0.982 137 Q CA 0.952 56.457 55.803 -0.496 0.000 0.838 137 Q CB -0.959 27.386 28.738 -0.655 0.000 0.899 137 Q HN 0.333 nan 8.270 nan 0.000 0.423 138 L N 0.377 121.357 121.223 -0.405 0.000 2.042 138 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 138 L C 2.272 178.991 176.870 -0.252 0.000 1.076 138 L CA 2.187 56.839 54.840 -0.313 0.000 0.749 138 L CB -1.595 40.337 42.059 -0.212 0.000 0.893 138 L HN 0.337 nan 8.230 nan 0.000 0.432 139 G N -1.219 107.461 108.800 -0.200 0.000 2.418 139 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 139 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 139 G C 1.758 176.579 174.900 -0.132 0.000 1.158 139 G CA 0.692 45.709 45.100 -0.137 0.000 0.771 139 G HN 0.357 nan 8.290 nan 0.000 0.545 140 L N 0.038 121.166 121.223 -0.158 0.000 2.042 140 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 140 L C 2.830 179.623 176.870 -0.129 0.000 1.076 140 L CA 0.716 55.506 54.840 -0.084 0.000 0.749 140 L CB -0.317 41.765 42.059 0.038 0.000 0.893 140 L HN 0.191 nan 8.230 nan 0.000 0.432 141 I N -0.697 119.665 120.570 -0.346 0.000 2.264 141 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 141 I C 2.607 178.655 176.117 -0.115 0.000 1.111 141 I CA 1.091 62.226 61.300 -0.274 0.000 1.382 141 I CB -0.213 37.561 38.000 -0.376 0.000 1.060 141 I HN 0.382 nan 8.210 nan 0.000 0.418 142 Q N 0.550 120.284 119.800 -0.110 0.000 2.137 142 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 142 Q C 2.136 178.113 176.000 -0.038 0.000 0.960 142 Q CA 1.196 56.959 55.803 -0.066 0.000 0.847 142 Q CB -0.188 28.509 28.738 -0.068 0.000 0.915 142 Q HN 0.537 nan 8.270 nan 0.000 0.448 143 K N 0.469 120.850 120.400 -0.033 0.000 2.062 143 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 143 K C 2.032 178.637 176.600 0.008 0.000 1.051 143 K CA 1.485 57.766 56.287 -0.010 0.000 0.941 143 K CB 0.180 32.676 32.500 -0.006 0.000 0.719 143 K HN 0.183 nan 8.250 nan 0.000 0.440 144 V N -2.791 117.139 119.914 0.027 0.000 3.643 144 V HA 0.365 4.485 4.120 -0.000 0.000 0.280 144 V C 0.422 176.542 176.094 0.044 0.000 1.351 144 V CA 0.226 62.553 62.300 0.045 0.000 1.073 144 V CB -0.145 31.726 31.823 0.080 0.000 0.863 144 V HN 0.339 nan 8.190 nan 0.000 0.436 145 G N 0.356 109.175 108.800 0.031 0.000 2.692 145 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 145 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 145 G C -0.360 174.572 174.900 0.053 0.000 1.243 145 G CA -0.079 45.035 45.100 0.023 0.000 0.782 145 G HN 0.781 nan 8.290 nan 0.000 0.625 146 L N 0.561 121.803 121.223 0.031 0.000 2.056 146 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 146 L C 2.523 179.444 176.870 0.084 0.000 1.078 146 L CA 3.007 57.879 54.840 0.053 0.000 0.749 146 L CB -0.532 41.533 42.059 0.010 0.000 0.901 146 L HN 0.806 nan 8.230 nan 0.000 0.433 147 E N -0.656 119.569 120.200 0.042 0.000 2.072 147 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 147 E C 1.858 178.476 176.600 0.031 0.000 0.985 147 E CA 1.066 57.481 56.400 0.025 0.000 0.801 147 E CB -0.159 29.543 29.700 0.004 0.000 0.750 147 E HN 0.539 nan 8.360 nan 0.000 0.452 148 N N 0.571 119.295 118.700 0.041 0.000 2.084 148 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 148 N C 1.644 177.186 175.510 0.053 0.000 1.030 148 N CA 0.983 54.054 53.050 0.034 0.000 0.849 148 N CB -0.587 37.922 38.487 0.037 0.000 1.012 148 N HN 0.237 nan 8.380 nan 0.000 0.423 149 Y N 1.730 122.038 120.300 0.012 0.000 2.097 149 Y HA -0.144 4.406 4.550 -0.000 0.000 0.282 149 Y C 2.191 178.151 175.900 0.100 0.000 1.152 149 Y CA 1.543 59.673 58.100 0.050 0.000 1.136 149 Y CB -0.420 38.032 38.460 -0.014 0.000 0.975 149 Y HN -0.010 nan 8.280 nan 0.000 0.498 150 L N 0.062 121.331 121.223 0.077 0.000 2.056 150 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 150 L C 2.673 179.504 176.870 -0.065 0.000 1.078 150 L CA 1.812 56.657 54.840 0.007 0.000 0.749 150 L CB -0.814 41.276 42.059 0.053 0.000 0.901 150 L HN 0.341 nan 8.230 nan 0.000 0.433 151 Q N 0.167 119.928 119.800 -0.066 0.000 2.061 151 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 151 Q C 2.118 178.017 176.000 -0.168 0.000 0.984 151 Q CA 2.103 57.841 55.803 -0.108 0.000 0.846 151 Q CB -0.034 28.659 28.738 -0.075 0.000 0.902 151 Q HN 0.362 nan 8.270 nan 0.000 0.421 152 S N -0.450 115.135 115.700 -0.190 0.000 2.547 152 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 152 S C 0.196 174.455 174.600 -0.568 0.000 0.980 152 S CA 0.776 58.783 58.200 -0.321 0.000 0.941 152 S CB -0.124 62.876 63.200 -0.334 0.000 0.763 152 S HN 0.493 nan 8.310 nan 0.000 0.532 153 H N -0.960 117.924 119.070 -0.310 0.000 2.581 153 H HA 0.400 4.956 4.556 -0.000 0.000 0.275 153 H C 1.435 176.649 175.328 -0.190 0.000 1.126 153 H CA -0.156 55.723 56.048 -0.280 0.000 1.097 153 H CB 0.140 29.645 29.762 -0.429 0.000 1.626 153 H HN 0.235 nan 8.280 nan 0.000 0.565 154 M N -0.523 118.977 119.600 -0.167 0.000 2.098 154 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 154 M C 0.075 176.288 176.300 -0.145 0.000 1.072 154 M CA 1.543 56.715 55.300 -0.212 0.000 1.133 154 M CB 0.070 32.389 32.600 -0.467 0.000 1.344 154 M HN 0.349 nan 8.290 nan 0.000 0.414 155 H N 0.417 119.460 119.070 -0.045 0.000 2.467 155 H HA 0.232 4.788 4.556 -0.000 0.000 0.326 155 H C -0.429 174.870 175.328 -0.048 0.000 1.094 155 H CA -0.861 55.166 56.048 -0.036 0.000 1.253 155 H CB 1.073 30.812 29.762 -0.038 0.000 1.439 155 H HN 0.197 nan 8.280 nan 0.000 0.479 156 E N 0.000 120.267 120.200 0.112 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.431 56.400 0.051 0.000 0.976 156 E CB 0.000 29.727 29.700 0.045 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440