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_F 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 0.000 176.540 176.600 -0.101 0.000 0.988 2 K CA 0.000 56.209 56.287 -0.129 0.000 0.838 2 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 3 G N 0.670 109.411 108.800 -0.097 0.000 2.467 3 G HA2 0.418 4.378 3.960 -0.000 0.000 0.257 3 G HA3 0.418 4.378 3.960 -0.000 0.000 0.257 3 G C -0.216 174.661 174.900 -0.038 0.000 1.227 3 G CA 0.451 45.517 45.100 -0.056 0.000 0.835 3 G HN 0.733 nan 8.290 nan 0.000 0.556 4 D N 1.030 121.417 120.400 -0.022 0.000 2.531 4 D HA -0.089 4.551 4.640 -0.000 0.000 0.239 4 D C 1.398 177.680 176.300 -0.030 0.000 1.144 4 D CA 0.101 54.093 54.000 -0.013 0.000 0.869 4 D CB 0.726 41.533 40.800 0.012 0.000 1.160 4 D HN 0.547 nan 8.370 nan 0.000 0.484 5 K N 4.330 124.711 120.400 -0.032 0.000 2.113 5 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 5 K C 1.528 178.080 176.600 -0.079 0.000 1.047 5 K CA 1.170 57.429 56.287 -0.047 0.000 0.928 5 K CB 0.136 32.614 32.500 -0.037 0.000 0.716 5 K HN 0.361 nan 8.250 nan 0.000 0.446 6 K N 0.223 120.564 120.400 -0.097 0.000 2.097 6 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 6 K C 2.035 178.472 176.600 -0.270 0.000 1.050 6 K CA 1.094 57.252 56.287 -0.215 0.000 0.938 6 K CB 0.089 32.441 32.500 -0.246 0.000 0.718 6 K HN -0.004 nan 8.250 nan 0.000 0.442 7 V N 1.782 121.583 119.914 -0.189 0.000 2.295 7 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 7 V C 2.139 178.217 176.094 -0.027 0.000 1.049 7 V CA 1.636 63.886 62.300 -0.083 0.000 1.024 7 V CB -0.346 31.459 31.823 -0.031 0.000 0.648 7 V HN 0.273 nan 8.190 nan 0.000 0.447 8 I N -0.392 120.153 120.570 -0.041 0.000 2.208 8 I HA -0.357 3.812 4.170 -0.000 0.000 0.245 8 I C 2.679 178.772 176.117 -0.040 0.000 1.097 8 I CA 1.712 62.995 61.300 -0.029 0.000 1.363 8 I CB -0.391 37.588 38.000 -0.035 0.000 1.051 8 I HN 0.388 nan 8.210 nan 0.000 0.413 9 Q N -0.417 119.332 119.800 -0.085 0.000 2.084 9 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 9 Q C 2.308 178.230 176.000 -0.129 0.000 0.978 9 Q CA 1.334 57.063 55.803 -0.123 0.000 0.844 9 Q CB -0.134 28.487 28.738 -0.195 0.000 0.898 9 Q HN 0.560 nan 8.270 nan 0.000 0.426 10 H N 0.353 119.358 119.070 -0.109 0.000 2.321 10 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 10 H C 2.169 177.467 175.328 -0.050 0.000 1.087 10 H CA 1.246 57.242 56.048 -0.086 0.000 1.319 10 H CB -0.142 29.550 29.762 -0.116 0.000 1.379 10 H HN 0.230 nan 8.280 nan 0.000 0.501 11 L N 0.505 121.780 121.223 0.087 0.000 2.042 11 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 11 L C 2.316 179.203 176.870 0.029 0.000 1.076 11 L CA 0.980 55.848 54.840 0.048 0.000 0.749 11 L CB -0.395 41.684 42.059 0.035 0.000 0.893 11 L HN 0.241 nan 8.230 nan 0.000 0.432 12 N N 0.331 119.037 118.700 0.009 0.000 2.223 12 N HA -0.201 4.539 4.740 -0.000 0.000 0.185 12 N C 1.794 177.302 175.510 -0.003 0.000 1.016 12 N CA 1.170 54.218 53.050 -0.003 0.000 0.863 12 N CB -0.065 38.410 38.487 -0.021 0.000 0.983 12 N HN 0.360 nan 8.380 nan 0.000 0.429 13 K N 0.995 121.393 120.400 -0.003 0.000 2.057 13 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 13 K C 2.011 178.625 176.600 0.024 0.000 1.050 13 K CA 0.750 57.038 56.287 0.002 0.000 0.935 13 K CB -0.050 32.449 32.500 -0.003 0.000 0.715 13 K HN 0.045 nan 8.250 nan 0.000 0.439 14 I N 1.127 121.722 120.570 0.041 0.000 2.226 14 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 14 I C 2.297 178.433 176.117 0.032 0.000 1.100 14 I CA 0.536 61.860 61.300 0.040 0.000 1.374 14 I CB -0.274 37.751 38.000 0.040 0.000 1.057 14 I HN 0.236 nan 8.210 nan 0.000 0.413 15 L N 1.408 122.647 121.223 0.027 0.000 2.042 15 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 15 L C 2.360 179.237 176.870 0.010 0.000 1.076 15 L CA 2.306 57.160 54.840 0.023 0.000 0.749 15 L CB -1.349 40.720 42.059 0.017 0.000 0.893 15 L HN 0.204 nan 8.230 nan 0.000 0.432 16 G N -0.817 107.985 108.800 0.003 0.000 2.469 16 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 16 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 16 G C 1.413 176.308 174.900 -0.008 0.000 1.150 16 G CA 1.210 46.306 45.100 -0.007 0.000 0.763 16 G HN 0.628 nan 8.290 nan 0.000 0.561 17 N N 0.071 118.773 118.700 0.004 0.000 2.171 17 N HA -0.060 4.679 4.740 -0.000 0.000 0.184 17 N C 2.057 177.564 175.510 -0.005 0.000 1.021 17 N CA 0.780 53.832 53.050 0.003 0.000 0.854 17 N CB -0.030 38.472 38.487 0.025 0.000 0.994 17 N HN 0.151 nan 8.380 nan 0.000 0.426 18 E N 1.344 121.556 120.200 0.019 0.000 2.070 18 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 18 E C 2.132 178.713 176.600 -0.032 0.000 1.004 18 E CA 0.894 57.308 56.400 0.025 0.000 0.805 18 E CB -0.428 29.311 29.700 0.064 0.000 0.744 18 E HN 0.452 nan 8.360 nan 0.000 0.451 19 L N 0.395 121.599 121.223 -0.033 0.000 2.083 19 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 19 L C 2.578 179.398 176.870 -0.083 0.000 1.083 19 L CA 0.768 55.576 54.840 -0.054 0.000 0.752 19 L CB -0.467 41.568 42.059 -0.040 0.000 0.899 19 L HN 0.079 nan 8.230 nan 0.000 0.433 20 I N 0.196 120.715 120.570 -0.086 0.000 2.142 20 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 20 I C 2.889 178.882 176.117 -0.208 0.000 1.078 20 I CA 1.309 62.541 61.300 -0.113 0.000 1.343 20 I CB -0.567 37.382 38.000 -0.086 0.000 1.046 20 I HN 0.207 nan 8.210 nan 0.000 0.405 21 A N 1.145 123.793 122.820 -0.286 0.000 1.908 21 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 21 A C 2.318 179.532 177.584 -0.617 0.000 1.181 21 A CA 1.621 53.255 52.037 -0.672 0.000 0.627 21 A CB -0.937 17.742 19.000 -0.534 0.000 0.818 21 A HN 0.385 nan 8.150 nan 0.000 0.445 22 I N -0.014 120.399 120.570 -0.261 0.000 2.118 22 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 22 I C 2.202 178.289 176.117 -0.051 0.000 1.070 22 I CA 1.829 63.066 61.300 -0.104 0.000 1.327 22 I CB -0.489 37.469 38.000 -0.071 0.000 1.034 22 I HN 0.328 nan 8.210 nan 0.000 0.405 23 N N 0.165 118.809 118.700 -0.092 0.000 2.188 23 N HA -0.210 4.530 4.740 -0.000 0.000 0.184 23 N C 1.720 177.205 175.510 -0.043 0.000 1.018 23 N CA 0.961 53.982 53.050 -0.048 0.000 0.858 23 N CB -0.329 38.114 38.487 -0.074 0.000 0.989 23 N HN 0.447 nan 8.380 nan 0.000 0.426 24 Q N -0.638 119.077 119.800 -0.141 0.000 2.083 24 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 24 Q C 1.124 177.123 176.000 -0.003 0.000 0.969 24 Q CA 1.122 56.821 55.803 -0.173 0.000 0.838 24 Q CB -0.054 28.584 28.738 -0.167 0.000 0.900 24 Q HN 0.339 nan 8.270 nan 0.000 0.436 25 Y N -0.685 119.652 120.300 0.061 0.000 2.263 25 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 25 Y C 1.909 177.906 175.900 0.161 0.000 1.130 25 Y CA 0.312 58.514 58.100 0.169 0.000 1.179 25 Y CB -0.889 37.707 38.460 0.226 0.000 0.998 25 Y HN 0.197 nan 8.280 nan 0.000 0.532 26 F N -0.142 119.907 119.950 0.164 0.000 2.146 26 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 26 F C 2.237 178.078 175.800 0.068 0.000 1.096 26 F CA 0.851 58.925 58.000 0.122 0.000 1.275 26 F CB -0.416 38.622 39.000 0.063 0.000 1.008 26 F HN 0.026 nan 8.300 nan 0.000 0.480 27 L N 0.058 121.388 121.223 0.179 0.000 2.046 27 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 27 L C 2.252 179.089 176.870 -0.054 0.000 1.077 27 L CA 2.132 56.985 54.840 0.021 0.000 0.747 27 L CB -1.201 40.810 42.059 -0.080 0.000 0.896 27 L HN 0.242 nan 8.230 nan 0.000 0.432 28 H N -2.008 117.031 119.070 -0.053 0.000 2.389 28 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 28 H C 2.441 177.671 175.328 -0.162 0.000 1.081 28 H CA 1.030 56.920 56.048 -0.263 0.000 1.345 28 H CB 0.089 29.690 29.762 -0.268 0.000 1.393 28 H HN 0.459 nan 8.280 nan 0.000 0.520 29 S N 0.544 116.360 115.700 0.195 0.000 2.359 29 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 29 S C 2.172 176.800 174.600 0.046 0.000 1.035 29 S CA 1.363 59.694 58.200 0.219 0.000 1.018 29 S CB 0.038 63.258 63.200 0.034 0.000 0.876 29 S HN 0.217 nan 8.310 nan 0.000 0.448 30 R N 0.459 120.888 120.500 -0.117 0.000 2.115 30 R HA 0.280 4.620 4.340 -0.000 0.000 0.226 30 R C 2.387 178.568 176.300 -0.198 0.000 1.100 30 R CA 1.328 57.338 56.100 -0.150 0.000 0.980 30 R CB -0.612 29.608 30.300 -0.134 0.000 0.875 30 R HN 0.507 nan 8.270 nan 0.000 0.445 31 M N -1.537 117.880 119.600 -0.305 0.000 2.117 31 M HA -0.210 4.269 4.480 -0.000 0.000 0.262 31 M C 1.453 177.333 176.300 -0.701 0.000 1.065 31 M CA 1.440 56.332 55.300 -0.679 0.000 1.114 31 M CB -0.277 31.824 32.600 -0.832 0.000 1.361 31 M HN 0.183 nan 8.290 nan 0.000 0.408 32 W N 1.113 122.262 121.300 -0.252 0.000 2.381 32 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 32 W C 2.069 178.603 176.519 0.024 0.000 1.205 32 W CA 1.236 58.597 57.345 0.027 0.000 1.285 32 W CB -1.398 28.137 29.460 0.125 0.000 1.133 32 W HN 0.413 nan 8.180 nan 0.000 0.521 33 N N 0.302 119.108 118.700 0.177 0.000 2.061 33 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 33 N C 1.300 176.842 175.510 0.053 0.000 1.030 33 N CA 1.790 54.892 53.050 0.086 0.000 0.856 33 N CB -0.551 37.936 38.487 0.001 0.000 1.023 33 N HN 0.016 nan 8.380 nan 0.000 0.424 34 D N 0.134 120.499 120.400 -0.058 0.000 2.149 34 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 34 D C 1.037 177.366 176.300 0.049 0.000 0.990 34 D CA 0.989 54.935 54.000 -0.090 0.000 0.839 34 D CB 0.010 40.641 40.800 -0.282 0.000 0.948 34 D HN 0.328 nan 8.370 nan 0.000 0.460 35 W N 0.119 121.476 121.300 0.094 0.000 3.180 35 W HA 0.385 5.045 4.660 -0.000 0.000 0.254 35 W C 1.614 178.183 176.519 0.084 0.000 1.318 35 W CA 0.853 58.254 57.345 0.094 0.000 1.608 35 W CB -0.579 28.963 29.460 0.136 0.000 1.124 35 W HN 0.236 nan 8.180 nan 0.000 0.694 36 G N 0.828 109.790 108.800 0.270 0.000 2.143 36 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.248 36 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.248 36 G C 0.103 175.092 174.900 0.149 0.000 0.991 36 G CA -0.177 45.025 45.100 0.169 0.000 0.689 36 G HN 0.212 nan 8.290 nan 0.000 0.522 37 L N 0.401 121.763 121.223 0.232 0.000 2.512 37 L HA 0.308 4.648 4.340 -0.000 0.000 0.247 37 L C 1.798 178.732 176.870 0.107 0.000 1.204 37 L CA -0.483 54.448 54.840 0.153 0.000 1.153 37 L CB 0.369 42.563 42.059 0.225 0.000 1.415 37 L HN 0.096 nan 8.230 nan 0.000 0.406 38 K N 0.489 120.935 120.400 0.076 0.000 2.228 38 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 38 K C 1.920 178.555 176.600 0.057 0.000 1.051 38 K CA 0.645 56.975 56.287 0.072 0.000 0.960 38 K CB 0.232 32.774 32.500 0.070 0.000 0.743 38 K HN 0.386 nan 8.250 nan 0.000 0.458 39 R N 1.144 121.668 120.500 0.040 0.000 2.066 39 R HA -0.006 4.333 4.340 -0.000 0.000 0.232 39 R C 2.286 178.635 176.300 0.082 0.000 1.131 39 R CA 0.834 56.967 56.100 0.055 0.000 0.955 39 R CB -0.191 30.106 30.300 -0.004 0.000 0.851 39 R HN 0.064 nan 8.270 nan 0.000 0.432 40 L N -0.458 120.748 121.223 -0.028 0.000 2.081 40 L HA -0.163 4.176 4.340 -0.000 0.000 0.212 40 L C 2.433 179.260 176.870 -0.072 0.000 1.080 40 L CA 1.575 56.240 54.840 -0.291 0.000 0.754 40 L CB -0.640 40.832 42.059 -0.979 0.000 0.893 40 L HN 0.468 nan 8.230 nan 0.000 0.433 41 G N -0.944 107.905 108.800 0.082 0.000 2.421 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 41 G C 1.724 176.718 174.900 0.157 0.000 1.171 41 G CA 0.738 45.965 45.100 0.212 0.000 0.775 41 G HN 0.482 nan 8.290 nan 0.000 0.543 42 A N -0.242 122.647 122.820 0.116 0.000 1.930 42 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 42 A C 2.176 179.897 177.584 0.228 0.000 1.175 42 A CA 1.851 53.967 52.037 0.131 0.000 0.627 42 A CB -0.742 18.333 19.000 0.125 0.000 0.815 42 A HN 0.462 nan 8.150 nan 0.000 0.443 43 H N -0.281 118.856 119.070 0.112 0.000 2.357 43 H HA -0.103 4.452 4.556 -0.000 0.000 0.301 43 H C 2.038 177.357 175.328 -0.015 0.000 1.082 43 H CA 2.004 58.070 56.048 0.030 0.000 1.342 43 H CB -0.086 29.627 29.762 -0.083 0.000 1.389 43 H HN 0.540 nan 8.280 nan 0.000 0.511 44 E N 0.052 120.420 120.200 0.279 0.000 2.110 44 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 44 E C 2.202 178.912 176.600 0.184 0.000 0.988 44 E CA 1.244 57.814 56.400 0.283 0.000 0.804 44 E CB -0.645 29.371 29.700 0.526 0.000 0.745 44 E HN 0.513 nan 8.360 nan 0.000 0.458 45 Y N 0.295 120.587 120.300 -0.013 0.000 2.165 45 Y HA -0.278 4.271 4.550 -0.000 0.000 0.286 45 Y C 2.126 177.920 175.900 -0.176 0.000 1.155 45 Y CA 2.344 60.347 58.100 -0.161 0.000 1.164 45 Y CB -0.287 37.991 38.460 -0.304 0.000 0.978 45 Y HN 0.244 nan 8.280 nan 0.000 0.513 46 H N -0.011 118.971 119.070 -0.147 0.000 2.428 46 H HA -0.080 4.476 4.556 -0.000 0.000 0.296 46 H C 2.005 177.158 175.328 -0.291 0.000 1.062 46 H CA 1.456 57.326 56.048 -0.297 0.000 1.350 46 H CB 0.091 29.688 29.762 -0.275 0.000 1.403 46 H HN 0.470 nan 8.280 nan 0.000 0.533 47 E N 0.504 120.613 120.200 -0.151 0.000 2.077 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 47 E C 2.334 178.971 176.600 0.062 0.000 0.989 47 E CA 0.539 56.836 56.400 -0.172 0.000 0.800 47 E CB -0.380 29.122 29.700 -0.331 0.000 0.746 47 E HN 0.182 nan 8.360 nan 0.000 0.452 48 S N 0.503 116.286 115.700 0.138 0.000 2.365 48 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 48 S C 1.964 176.546 174.600 -0.029 0.000 1.039 48 S CA 0.976 59.272 58.200 0.161 0.000 1.033 48 S CB -0.098 63.221 63.200 0.198 0.000 0.887 48 S HN 0.132 nan 8.310 nan 0.000 0.447 49 I N 1.700 122.150 120.570 -0.201 0.000 2.252 49 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 49 I C 2.074 178.089 176.117 -0.171 0.000 1.102 49 I CA 1.340 62.509 61.300 -0.217 0.000 1.385 49 I CB -1.617 36.199 38.000 -0.308 0.000 1.064 49 I HN 0.269 nan 8.210 nan 0.000 0.414 50 D N 1.046 121.332 120.400 -0.190 0.000 2.172 50 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 50 D C 2.109 178.094 176.300 -0.524 0.000 0.999 50 D CA 1.219 55.033 54.000 -0.311 0.000 0.856 50 D CB -0.048 40.593 40.800 -0.264 0.000 0.934 50 D HN 0.403 nan 8.370 nan 0.000 0.453 51 E N -0.382 119.662 120.200 -0.261 0.000 2.170 51 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 51 E C 2.277 178.827 176.600 -0.083 0.000 0.981 51 E CA 0.218 56.525 56.400 -0.155 0.000 0.830 51 E CB -0.197 29.513 29.700 0.017 0.000 0.775 51 E HN 0.431 nan 8.360 nan 0.000 0.470 52 M N 0.777 120.325 119.600 -0.086 0.000 2.117 52 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 52 M C 2.142 178.418 176.300 -0.040 0.000 1.065 52 M CA 1.544 56.811 55.300 -0.055 0.000 1.114 52 M CB -0.320 32.243 32.600 -0.062 0.000 1.361 52 M HN -0.056 nan 8.290 nan 0.000 0.408 53 K N -0.603 119.751 120.400 -0.077 0.000 2.097 53 K HA -0.113 4.206 4.320 -0.000 0.000 0.205 53 K C 1.684 178.324 176.600 0.068 0.000 1.050 53 K CA 1.251 57.522 56.287 -0.027 0.000 0.938 53 K CB -0.326 32.145 32.500 -0.048 0.000 0.718 53 K HN 0.526 nan 8.250 nan 0.000 0.442 54 H N 0.033 119.114 119.070 0.018 0.000 2.352 54 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 54 H C 2.198 177.536 175.328 0.017 0.000 1.097 54 H CA 0.746 56.809 56.048 0.024 0.000 1.311 54 H CB -0.005 29.780 29.762 0.038 0.000 1.377 54 H HN 0.277 nan 8.280 nan 0.000 0.504 55 A N 1.043 123.942 122.820 0.132 0.000 1.883 55 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 55 A C 2.052 179.666 177.584 0.050 0.000 1.186 55 A CA 1.973 54.051 52.037 0.068 0.000 0.624 55 A CB -0.506 18.512 19.000 0.031 0.000 0.822 55 A HN 0.415 nan 8.150 nan 0.000 0.444 56 D N -0.441 119.984 120.400 0.042 0.000 2.106 56 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 56 D C 1.902 178.226 176.300 0.040 0.000 0.997 56 D CA 1.805 55.824 54.000 0.031 0.000 0.834 56 D CB -0.205 40.608 40.800 0.021 0.000 0.956 56 D HN 0.468 nan 8.370 nan 0.000 0.448 57 K N -0.618 119.815 120.400 0.055 0.000 2.097 57 K HA -0.059 4.260 4.320 -0.000 0.000 0.206 57 K C 2.325 178.953 176.600 0.046 0.000 1.049 57 K CA 0.759 57.075 56.287 0.049 0.000 0.933 57 K CB -0.096 32.438 32.500 0.057 0.000 0.717 57 K HN 0.200 nan 8.250 nan 0.000 0.442 58 L N 0.517 121.771 121.223 0.051 0.000 2.056 58 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 58 L C 2.197 179.094 176.870 0.044 0.000 1.078 58 L CA 1.086 55.953 54.840 0.045 0.000 0.749 58 L CB -0.332 41.752 42.059 0.043 0.000 0.901 58 L HN 0.138 nan 8.230 nan 0.000 0.433 59 I N -0.305 120.288 120.570 0.039 0.000 2.208 59 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 59 I C 2.461 178.606 176.117 0.047 0.000 1.097 59 I CA 1.397 62.718 61.300 0.035 0.000 1.363 59 I CB -0.273 37.742 38.000 0.025 0.000 1.051 59 I HN 0.269 nan 8.210 nan 0.000 0.413 60 E N 0.236 120.465 120.200 0.048 0.000 2.058 60 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 60 E C 2.244 178.904 176.600 0.100 0.000 0.997 60 E CA 1.235 57.671 56.400 0.060 0.000 0.801 60 E CB -0.093 29.628 29.700 0.035 0.000 0.746 60 E HN 0.217 nan 8.360 nan 0.000 0.450 61 R N 0.982 121.537 120.500 0.093 0.000 2.081 61 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 61 R C 2.040 178.432 176.300 0.155 0.000 1.131 61 R CA 1.236 57.421 56.100 0.140 0.000 0.960 61 R CB -0.416 29.941 30.300 0.096 0.000 0.856 61 R HN 0.162 nan 8.270 nan 0.000 0.436 62 I N -0.114 120.510 120.570 0.091 0.000 2.226 62 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 62 I C 1.594 177.743 176.117 0.053 0.000 1.100 62 I CA 0.654 61.988 61.300 0.057 0.000 1.374 62 I CB -0.201 37.819 38.000 0.033 0.000 1.057 62 I HN 0.178 nan 8.210 nan 0.000 0.413 63 L N -0.249 121.017 121.223 0.073 0.000 2.093 63 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 63 L C 2.298 179.219 176.870 0.085 0.000 1.085 63 L CA 1.739 56.616 54.840 0.062 0.000 0.755 63 L CB -1.305 40.795 42.059 0.068 0.000 0.904 63 L HN 0.207 nan 8.230 nan 0.000 0.435 64 F N 0.220 120.172 119.950 0.004 0.000 2.161 64 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 64 F C 1.999 177.802 175.800 0.005 0.000 1.089 64 F CA 1.409 59.412 58.000 0.006 0.000 1.282 64 F CB -0.217 38.788 39.000 0.009 0.000 1.010 64 F HN -0.003 nan 8.300 nan 0.000 0.485 65 L N 0.496 121.634 121.223 -0.141 0.000 2.650 65 L HA -0.003 4.337 4.340 -0.000 0.000 0.235 65 L C 0.393 177.159 176.870 -0.173 0.000 1.149 65 L CA 0.477 55.182 54.840 -0.225 0.000 0.887 65 L CB -0.634 41.388 42.059 -0.061 0.000 1.021 65 L HN 0.122 nan 8.230 nan 0.000 0.441 66 E N -0.224 119.894 120.200 -0.137 0.000 2.553 66 E HA -0.146 4.203 4.350 -0.000 0.000 0.264 66 E C 0.467 177.033 176.600 -0.057 0.000 1.068 66 E CA 0.774 57.119 56.400 -0.093 0.000 0.774 66 E CB -1.674 27.957 29.700 -0.113 0.000 1.349 66 E HN 0.562 nan 8.360 nan 0.000 0.404 67 G N -0.184 108.592 108.800 -0.040 0.000 2.521 67 G HA2 0.680 4.640 3.960 -0.000 0.000 0.323 67 G HA3 0.680 4.640 3.960 -0.000 0.000 0.323 67 G C -0.134 174.756 174.900 -0.017 0.000 1.211 67 G CA -0.832 44.251 45.100 -0.028 0.000 0.979 67 G HN 0.038 nan 8.290 nan 0.000 0.490 68 L N 1.696 122.909 121.223 -0.017 0.000 2.301 68 L HA 0.296 4.635 4.340 -0.000 0.000 0.278 68 L C -2.145 174.719 176.870 -0.010 0.000 1.022 68 L CA -1.647 53.186 54.840 -0.012 0.000 0.854 68 L CB 1.942 43.992 42.059 -0.016 0.000 1.226 68 L HN 0.266 nan 8.230 nan 0.000 0.429 69 P HA 0.001 nan 4.420 nan 0.000 0.264 69 P C -0.719 176.577 177.300 -0.007 0.000 1.193 69 P CA -0.096 63.003 63.100 -0.001 0.000 0.763 69 P CB 0.449 32.152 31.700 0.006 0.000 0.810 70 N N 3.223 121.917 118.700 -0.009 0.000 2.485 70 N HA 0.162 4.902 4.740 -0.000 0.000 0.243 70 N C -0.332 175.170 175.510 -0.014 0.000 0.987 70 N CA -0.209 52.833 53.050 -0.014 0.000 0.940 70 N CB -0.029 38.447 38.487 -0.018 0.000 1.122 70 N HN 0.141 nan 8.380 nan 0.000 0.509 71 L N 2.635 123.850 121.223 -0.015 0.000 2.808 71 L HA 0.290 4.630 4.340 -0.000 0.000 0.246 71 L C 1.782 178.639 176.870 -0.022 0.000 1.153 71 L CA 0.110 54.939 54.840 -0.018 0.000 0.956 71 L CB 0.335 42.384 42.059 -0.017 0.000 1.270 71 L HN 0.499 nan 8.230 nan 0.000 0.528 72 Q N 0.026 119.814 119.800 -0.020 0.000 2.204 72 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 72 Q C -0.079 175.907 176.000 -0.022 0.000 0.946 72 Q CA 0.982 56.772 55.803 -0.021 0.000 0.859 72 Q CB 0.448 29.175 28.738 -0.019 0.000 0.946 72 Q HN 0.236 nan 8.270 nan 0.000 0.474 73 D N 0.901 121.288 120.400 -0.022 0.000 2.313 73 D HA 0.231 4.871 4.640 -0.000 0.000 0.239 73 D C -1.049 175.236 176.300 -0.024 0.000 1.142 73 D CA -0.179 53.807 54.000 -0.022 0.000 0.847 73 D CB 1.159 41.946 40.800 -0.021 0.000 1.082 73 D HN 0.141 nan 8.370 nan 0.000 0.480 74 L N 2.618 123.825 121.223 -0.026 0.000 2.319 74 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 74 L C 0.555 177.409 176.870 -0.027 0.000 1.005 74 L CA -0.313 54.509 54.840 -0.030 0.000 0.828 74 L CB 1.525 43.563 42.059 -0.035 0.000 1.227 74 L HN 0.354 nan 8.230 nan 0.000 0.415 75 G N 2.728 111.512 108.800 -0.027 0.000 2.489 75 G HA2 0.162 4.122 3.960 -0.000 0.000 0.271 75 G HA3 0.162 4.122 3.960 -0.000 0.000 0.271 75 G C -0.737 174.149 174.900 -0.024 0.000 1.427 75 G CA -0.632 44.455 45.100 -0.022 0.000 1.057 75 G HN 0.570 nan 8.290 nan 0.000 0.532 76 K N -0.258 120.131 120.400 -0.018 0.000 2.349 76 K HA 0.315 4.635 4.320 -0.000 0.000 0.289 76 K C -0.366 176.222 176.600 -0.020 0.000 1.064 76 K CA -0.358 55.919 56.287 -0.015 0.000 0.947 76 K CB 0.178 32.675 32.500 -0.006 0.000 1.007 76 K HN 0.068 nan 8.250 nan 0.000 0.478 77 L N 5.274 126.480 121.223 -0.028 0.000 2.380 77 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 77 L C -0.121 176.742 176.870 -0.012 0.000 1.138 77 L CA 0.306 55.123 54.840 -0.039 0.000 0.832 77 L CB 0.414 42.437 42.059 -0.060 0.000 1.124 77 L HN 0.520 nan 8.230 nan 0.000 0.454 78 L N 5.253 126.481 121.223 0.009 0.000 2.287 78 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 78 L C -0.583 176.347 176.870 0.101 0.000 1.055 78 L CA -0.360 54.514 54.840 0.057 0.000 0.863 78 L CB 0.458 42.567 42.059 0.083 0.000 1.245 78 L HN 0.341 nan 8.230 nan 0.000 0.432 79 I N 2.496 123.117 120.570 0.085 0.000 2.321 79 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 79 I C 0.963 177.210 176.117 0.216 0.000 0.998 79 I CA -0.127 61.273 61.300 0.168 0.000 1.227 79 I CB 1.224 39.248 38.000 0.040 0.000 1.368 79 I HN 0.450 nan 8.210 nan 0.000 0.466 80 G N 4.999 113.986 108.800 0.312 0.000 2.528 80 G HA2 0.452 4.411 3.960 -0.000 0.000 0.289 80 G HA3 0.452 4.411 3.960 -0.000 0.000 0.289 80 G C 0.493 175.450 174.900 0.095 0.000 1.192 80 G CA -0.289 44.870 45.100 0.097 0.000 0.921 80 G HN 0.750 nan 8.290 nan 0.000 0.512 81 E N -1.327 118.923 120.200 0.083 0.000 2.539 81 E HA 0.102 4.452 4.350 -0.000 0.000 0.215 81 E C -0.012 176.677 176.600 0.148 0.000 0.965 81 E CA -0.253 56.230 56.400 0.138 0.000 1.019 81 E CB 0.317 30.075 29.700 0.097 0.000 1.059 81 E HN 0.500 nan 8.360 nan 0.000 0.496 82 N N -0.066 118.675 118.700 0.069 0.000 2.853 82 N HA 0.009 4.748 4.740 -0.000 0.000 0.258 82 N C 0.603 176.151 175.510 0.064 0.000 1.444 82 N CA -0.097 52.950 53.050 -0.005 0.000 0.837 82 N CB 1.139 39.579 38.487 -0.078 0.000 1.489 82 N HN -0.155 nan 8.380 nan 0.000 0.529 83 T N -1.861 112.781 114.554 0.146 0.000 2.788 83 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 83 T C 1.374 176.202 174.700 0.213 0.000 1.044 83 T CA 1.862 64.198 62.100 0.392 0.000 1.139 83 T CB -0.409 68.882 68.868 0.705 0.000 0.867 83 T HN 0.557 nan 8.240 nan 0.000 0.454 84 Q N 0.247 120.088 119.800 0.069 0.000 2.096 84 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 84 Q C 2.404 178.403 176.000 -0.000 0.000 0.982 84 Q CA 1.922 57.723 55.803 -0.003 0.000 0.850 84 Q CB -0.082 28.635 28.738 -0.035 0.000 0.901 84 Q HN 0.719 nan 8.270 nan 0.000 0.422 85 E N -0.406 119.795 120.200 0.002 0.000 2.072 85 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 85 E C 1.982 178.565 176.600 -0.028 0.000 0.985 85 E CA 1.199 57.597 56.400 -0.003 0.000 0.801 85 E CB -0.010 29.693 29.700 0.005 0.000 0.750 85 E HN 0.400 nan 8.360 nan 0.000 0.452 86 M N 0.323 119.855 119.600 -0.113 0.000 2.108 86 M HA -0.195 4.284 4.480 -0.000 0.000 0.261 86 M C 2.185 178.428 176.300 -0.095 0.000 1.066 86 M CA 1.399 56.459 55.300 -0.398 0.000 1.107 86 M CB -0.223 31.829 32.600 -0.914 0.000 1.356 86 M HN 0.094 nan 8.290 nan 0.000 0.406 87 L N -0.724 120.541 121.223 0.069 0.000 2.109 87 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 87 L C 2.658 179.545 176.870 0.027 0.000 1.086 87 L CA 0.949 55.840 54.840 0.084 0.000 0.760 87 L CB -0.617 41.452 42.059 0.016 0.000 0.910 87 L HN 0.256 nan 8.230 nan 0.000 0.437 88 Q N -0.303 119.502 119.800 0.009 0.000 2.124 88 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 88 Q C 2.333 178.359 176.000 0.042 0.000 0.977 88 Q CA 1.947 57.755 55.803 0.008 0.000 0.850 88 Q CB -0.532 28.205 28.738 -0.002 0.000 0.901 88 Q HN 0.487 nan 8.270 nan 0.000 0.429 89 C N 0.783 120.127 119.300 0.073 0.000 2.429 89 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 89 C C 2.051 177.148 174.990 0.178 0.000 1.262 89 C CA 0.954 60.050 59.018 0.130 0.000 1.733 89 C CB -0.938 26.922 27.740 0.200 0.000 2.010 89 C HN 0.579 nan 8.230 nan 0.000 0.483 90 D N 0.494 121.019 120.400 0.207 0.000 2.117 90 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 90 D C 1.898 178.250 176.300 0.086 0.000 0.982 90 D CA 0.818 54.963 54.000 0.242 0.000 0.828 90 D CB -0.593 40.279 40.800 0.119 0.000 0.967 90 D HN 0.331 nan 8.370 nan 0.000 0.464 91 L N 1.279 122.517 121.223 0.025 0.000 2.056 91 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 91 L C 1.481 178.365 176.870 0.023 0.000 1.078 91 L CA 1.607 56.442 54.840 -0.008 0.000 0.749 91 L CB -0.712 41.336 42.059 -0.018 0.000 0.901 91 L HN -0.120 nan 8.230 nan 0.000 0.433 92 N N -0.286 118.438 118.700 0.041 0.000 2.104 92 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 92 N C 1.814 177.357 175.510 0.056 0.000 1.024 92 N CA 1.692 54.768 53.050 0.044 0.000 0.853 92 N CB -0.556 37.958 38.487 0.045 0.000 1.008 92 N HN 0.333 nan 8.380 nan 0.000 0.424 93 L N 1.763 123.036 121.223 0.084 0.000 2.056 93 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 93 L C 1.988 178.910 176.870 0.085 0.000 1.078 93 L CA 1.584 56.476 54.840 0.088 0.000 0.749 93 L CB -0.345 41.788 42.059 0.123 0.000 0.901 93 L HN 0.061 nan 8.230 nan 0.000 0.433 94 E N -0.333 119.919 120.200 0.086 0.000 2.110 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 94 E C 2.285 178.920 176.600 0.059 0.000 0.988 94 E CA 1.409 57.853 56.400 0.074 0.000 0.804 94 E CB -0.321 29.386 29.700 0.011 0.000 0.745 94 E HN 0.520 nan 8.360 nan 0.000 0.458 95 L N 0.863 122.112 121.223 0.043 0.000 2.093 95 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 95 L C 2.543 179.436 176.870 0.039 0.000 1.085 95 L CA 0.977 55.839 54.840 0.037 0.000 0.755 95 L CB -0.405 41.670 42.059 0.028 0.000 0.904 95 L HN 0.026 nan 8.230 nan 0.000 0.435 96 K N 0.902 121.327 120.400 0.041 0.000 2.057 96 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 96 K C 1.996 178.622 176.600 0.043 0.000 1.049 96 K CA 1.773 58.083 56.287 0.039 0.000 0.931 96 K CB -0.418 32.103 32.500 0.035 0.000 0.714 96 K HN 0.224 nan 8.250 nan 0.000 0.440 97 A N -0.549 122.303 122.820 0.053 0.000 1.898 97 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 97 A C 2.356 179.971 177.584 0.052 0.000 1.181 97 A CA 2.094 54.165 52.037 0.057 0.000 0.620 97 A CB -1.107 17.941 19.000 0.079 0.000 0.819 97 A HN 0.419 nan 8.150 nan 0.000 0.442 98 T N -0.230 114.356 114.554 0.053 0.000 2.708 98 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 98 T C 2.033 176.753 174.700 0.034 0.000 1.037 98 T CA 2.013 64.139 62.100 0.043 0.000 1.146 98 T CB -0.215 68.682 68.868 0.048 0.000 0.865 98 T HN 0.690 nan 8.240 nan 0.000 0.435 99 K N 1.051 121.472 120.400 0.035 0.000 2.032 99 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 99 K C 1.809 178.432 176.600 0.038 0.000 1.048 99 K CA 2.095 58.402 56.287 0.033 0.000 0.927 99 K CB -0.311 32.209 32.500 0.033 0.000 0.712 99 K HN 0.157 nan 8.250 nan 0.000 0.441 100 D N 0.402 120.830 120.400 0.046 0.000 2.149 100 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 100 D C 1.851 178.178 176.300 0.044 0.000 0.990 100 D CA 0.833 54.871 54.000 0.063 0.000 0.839 100 D CB -0.175 40.665 40.800 0.067 0.000 0.948 100 D HN 0.139 nan 8.370 nan 0.000 0.460 101 L N 0.851 122.089 121.223 0.025 0.000 2.046 101 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 101 L C 2.318 179.176 176.870 -0.020 0.000 1.077 101 L CA 1.471 56.311 54.840 0.000 0.000 0.747 101 L CB -0.668 41.393 42.059 0.005 0.000 0.896 101 L HN -0.042 nan 8.230 nan 0.000 0.432 102 R N -0.654 119.842 120.500 -0.006 0.000 2.096 102 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 102 R C 2.061 178.341 176.300 -0.033 0.000 1.127 102 R CA 1.366 57.459 56.100 -0.011 0.000 0.968 102 R CB -0.184 30.118 30.300 0.005 0.000 0.861 102 R HN 0.498 nan 8.270 nan 0.000 0.440 103 E N 0.309 120.491 120.200 -0.030 0.000 2.107 103 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 103 E C 2.031 178.460 176.600 -0.285 0.000 0.982 103 E CA 0.932 57.300 56.400 -0.053 0.000 0.809 103 E CB -0.045 29.693 29.700 0.063 0.000 0.756 103 E HN 0.350 nan 8.360 nan 0.000 0.459 104 A N 1.161 123.749 122.820 -0.387 0.000 1.933 104 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 104 A C 2.142 179.551 177.584 -0.291 0.000 1.175 104 A CA 1.030 52.691 52.037 -0.627 0.000 0.628 104 A CB -0.482 18.377 19.000 -0.234 0.000 0.814 104 A HN 0.122 nan 8.150 nan 0.000 0.444 105 I N -0.795 119.688 120.570 -0.145 0.000 2.202 105 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 105 I C 2.368 178.454 176.117 -0.051 0.000 1.091 105 I CA 0.930 62.190 61.300 -0.067 0.000 1.368 105 I CB -0.348 37.634 38.000 -0.031 0.000 1.058 105 I HN 0.140 nan 8.210 nan 0.000 0.410 106 V N 0.541 120.422 119.914 -0.055 0.000 2.277 106 V HA -0.422 3.698 4.120 -0.000 0.000 0.253 106 V C 2.452 178.513 176.094 -0.055 0.000 1.067 106 V CA 2.634 64.907 62.300 -0.044 0.000 1.047 106 V CB -0.923 30.877 31.823 -0.039 0.000 0.649 106 V HN 0.514 nan 8.190 nan 0.000 0.447 107 H N -1.681 117.290 119.070 -0.165 0.000 2.389 107 H HA -0.166 4.389 4.556 -0.000 0.000 0.299 107 H C 2.334 177.582 175.328 -0.133 0.000 1.081 107 H CA 1.999 57.966 56.048 -0.135 0.000 1.345 107 H CB -0.099 29.575 29.762 -0.146 0.000 1.393 107 H HN 0.478 nan 8.280 nan 0.000 0.520 108 C N 0.505 119.825 119.300 0.034 0.000 2.413 108 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 108 C C 2.622 177.534 174.990 -0.130 0.000 1.248 108 C CA 1.441 60.440 59.018 -0.033 0.000 1.742 108 C CB -0.634 27.087 27.740 -0.033 0.000 2.017 108 C HN 0.667 nan 8.230 nan 0.000 0.481 109 E N 0.889 121.042 120.200 -0.079 0.000 2.058 109 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 109 E C 2.135 178.637 176.600 -0.163 0.000 0.997 109 E CA 1.614 57.985 56.400 -0.048 0.000 0.801 109 E CB -0.382 29.342 29.700 0.040 0.000 0.746 109 E HN 0.636 nan 8.360 nan 0.000 0.450 110 Q N -0.665 119.012 119.800 -0.204 0.000 2.096 110 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 110 Q C 1.869 177.563 176.000 -0.510 0.000 0.982 110 Q CA 1.840 57.463 55.803 -0.301 0.000 0.850 110 Q CB -0.020 28.523 28.738 -0.325 0.000 0.901 110 Q HN 0.419 nan 8.270 nan 0.000 0.422 111 V N -3.295 116.367 119.914 -0.420 0.000 3.342 111 V HA 0.134 4.253 4.120 -0.000 0.000 0.322 111 V C -0.392 175.417 176.094 -0.475 0.000 1.370 111 V CA -0.222 61.812 62.300 -0.444 0.000 1.170 111 V CB -0.440 31.302 31.823 -0.135 0.000 1.101 111 V HN 0.422 nan 8.190 nan 0.000 0.442 112 H N -0.753 118.094 119.070 -0.372 0.000 3.080 112 H HA -0.159 4.396 4.556 -0.000 0.000 0.254 112 H C 0.422 175.268 175.328 -0.803 0.000 1.179 112 H CA 1.232 56.813 56.048 -0.779 0.000 1.144 112 H CB -1.886 27.698 29.762 -0.296 0.000 1.261 112 H HN 0.746 nan 8.280 nan 0.000 0.333 113 D N 0.424 120.575 120.400 -0.414 0.000 2.558 113 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 113 D C 0.849 177.052 176.300 -0.161 0.000 1.143 113 D CA -0.257 53.624 54.000 -0.198 0.000 1.010 113 D CB -0.523 40.236 40.800 -0.069 0.000 1.068 113 D HN 0.248 nan 8.370 nan 0.000 0.511 114 Y N 0.883 121.232 120.300 0.082 0.000 2.439 114 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 114 Y C 2.307 178.234 175.900 0.045 0.000 1.130 114 Y CA 0.195 58.331 58.100 0.060 0.000 1.254 114 Y CB -0.171 38.324 38.460 0.058 0.000 1.000 114 Y HN 0.204 nan 8.280 nan 0.000 0.554 115 V N -1.369 118.653 119.914 0.180 0.000 2.453 115 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 115 V C 2.156 178.299 176.094 0.081 0.000 1.048 115 V CA 2.003 64.371 62.300 0.114 0.000 1.049 115 V CB -0.693 31.190 31.823 0.099 0.000 0.672 115 V HN 0.310 nan 8.190 nan 0.000 0.457 116 S N -0.394 115.350 115.700 0.074 0.000 2.383 116 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 116 S C 2.067 176.689 174.600 0.038 0.000 1.026 116 S CA 1.532 59.763 58.200 0.051 0.000 0.981 116 S CB -0.349 62.876 63.200 0.042 0.000 0.818 116 S HN 0.564 nan 8.310 nan 0.000 0.472 117 R N 1.416 121.946 120.500 0.050 0.000 2.080 117 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 117 R C 1.853 178.183 176.300 0.050 0.000 1.137 117 R CA 2.025 58.156 56.100 0.053 0.000 0.943 117 R CB -0.505 29.855 30.300 0.101 0.000 0.846 117 R HN 0.235 nan 8.270 nan 0.000 0.431 118 D N 0.303 120.743 120.400 0.067 0.000 2.104 118 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 118 D C 1.936 178.249 176.300 0.022 0.000 0.994 118 D CA 1.282 55.309 54.000 0.045 0.000 0.830 118 D CB -0.112 40.718 40.800 0.050 0.000 0.959 118 D HN 0.287 nan 8.370 nan 0.000 0.452 119 L N -0.095 121.140 121.223 0.020 0.000 2.046 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 119 L C 2.115 178.973 176.870 -0.019 0.000 1.077 119 L CA 1.070 55.912 54.840 0.004 0.000 0.747 119 L CB -0.183 41.884 42.059 0.013 0.000 0.896 119 L HN 0.154 nan 8.230 nan 0.000 0.432 120 L N -0.364 120.852 121.223 -0.012 0.000 2.093 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 120 L C 2.861 179.710 176.870 -0.034 0.000 1.085 120 L CA 1.010 55.832 54.840 -0.030 0.000 0.755 120 L CB -0.558 41.488 42.059 -0.022 0.000 0.904 120 L HN 0.057 nan 8.230 nan 0.000 0.435 121 K N -0.655 119.737 120.400 -0.013 0.000 2.097 121 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 121 K C 1.659 178.250 176.600 -0.015 0.000 1.050 121 K CA 1.343 57.626 56.287 -0.006 0.000 0.938 121 K CB -0.589 31.917 32.500 0.010 0.000 0.718 121 K HN 0.447 nan 8.250 nan 0.000 0.442 122 D N 0.416 120.804 120.400 -0.020 0.000 2.117 122 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 122 D C 1.862 178.119 176.300 -0.071 0.000 0.987 122 D CA 1.190 55.177 54.000 -0.021 0.000 0.829 122 D CB -0.242 40.554 40.800 -0.008 0.000 0.961 122 D HN 0.285 nan 8.370 nan 0.000 0.460 123 I N 0.419 120.896 120.570 -0.155 0.000 2.286 123 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 123 I C 2.320 178.333 176.117 -0.174 0.000 1.115 123 I CA 0.409 61.493 61.300 -0.360 0.000 1.392 123 I CB -0.057 37.691 38.000 -0.419 0.000 1.065 123 I HN 0.000 nan 8.210 nan 0.000 0.418 124 L N 0.972 122.151 121.223 -0.073 0.000 2.027 124 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 124 L C 2.429 179.314 176.870 0.025 0.000 1.074 124 L CA 1.902 56.735 54.840 -0.011 0.000 0.745 124 L CB -0.775 41.282 42.059 -0.003 0.000 0.898 124 L HN 0.242 nan 8.230 nan 0.000 0.433 125 E N -1.015 119.198 120.200 0.022 0.000 2.097 125 E HA -0.302 4.047 4.350 -0.000 0.000 0.196 125 E C 2.224 178.870 176.600 0.076 0.000 1.000 125 E CA 1.652 58.079 56.400 0.045 0.000 0.804 125 E CB -0.226 29.495 29.700 0.035 0.000 0.740 125 E HN 0.623 nan 8.360 nan 0.000 0.454 126 S N 0.050 115.802 115.700 0.087 0.000 2.383 126 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 126 S C 1.736 176.465 174.600 0.214 0.000 1.026 126 S CA 1.130 59.426 58.200 0.161 0.000 0.981 126 S CB -0.219 63.133 63.200 0.254 0.000 0.818 126 S HN 0.273 nan 8.310 nan 0.000 0.472 127 E N 1.402 121.717 120.200 0.192 0.000 2.110 127 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 127 E C 2.053 178.769 176.600 0.193 0.000 0.988 127 E CA 1.071 57.608 56.400 0.228 0.000 0.804 127 E CB -0.513 29.286 29.700 0.165 0.000 0.745 127 E HN 0.731 nan 8.360 nan 0.000 0.458 128 E N 0.892 121.173 120.200 0.135 0.000 2.077 128 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 128 E C 1.996 178.680 176.600 0.140 0.000 0.989 128 E CA 0.938 57.406 56.400 0.114 0.000 0.800 128 E CB -0.036 29.712 29.700 0.079 0.000 0.746 128 E HN 0.374 nan 8.360 nan 0.000 0.452 129 E N -0.381 119.911 120.200 0.152 0.000 2.110 129 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 129 E C 1.968 178.720 176.600 0.254 0.000 0.988 129 E CA 0.905 57.406 56.400 0.167 0.000 0.804 129 E CB -0.169 29.609 29.700 0.129 0.000 0.745 129 E HN 0.412 nan 8.360 nan 0.000 0.458 130 H N 0.236 119.403 119.070 0.161 0.000 2.357 130 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 130 H C 2.157 177.605 175.328 0.199 0.000 1.082 130 H CA 0.974 57.141 56.048 0.198 0.000 1.342 130 H CB 0.166 30.041 29.762 0.187 0.000 1.389 130 H HN 0.080 nan 8.280 nan 0.000 0.511 131 I N 0.453 121.165 120.570 0.237 0.000 2.163 131 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 131 I C 2.323 178.503 176.117 0.106 0.000 1.085 131 I CA 1.586 62.951 61.300 0.108 0.000 1.347 131 I CB -0.267 37.778 38.000 0.075 0.000 1.044 131 I HN 0.378 nan 8.210 nan 0.000 0.408 132 D N 0.332 120.811 120.400 0.133 0.000 2.104 132 D HA -0.298 4.342 4.640 -0.000 0.000 0.194 132 D C 2.130 178.494 176.300 0.106 0.000 0.994 132 D CA 1.568 55.629 54.000 0.102 0.000 0.830 132 D CB -0.284 40.584 40.800 0.113 0.000 0.959 132 D HN 0.387 nan 8.370 nan 0.000 0.452 133 Y N 0.379 120.729 120.300 0.083 0.000 2.081 133 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 133 Y C 1.950 177.854 175.900 0.007 0.000 1.163 133 Y CA 1.482 59.612 58.100 0.050 0.000 1.135 133 Y CB -0.624 37.889 38.460 0.088 0.000 0.970 133 Y HN 0.038 nan 8.280 nan 0.000 0.498 134 L N 0.981 122.105 121.223 -0.164 0.000 2.027 134 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 134 L C 2.391 179.114 176.870 -0.244 0.000 1.074 134 L CA 1.922 56.587 54.840 -0.292 0.000 0.745 134 L CB -1.393 40.633 42.059 -0.055 0.000 0.898 134 L HN 0.382 nan 8.230 nan 0.000 0.433 135 E N -1.239 118.883 120.200 -0.130 0.000 2.058 135 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 135 E C 1.935 178.450 176.600 -0.141 0.000 0.997 135 E CA 1.840 58.175 56.400 -0.109 0.000 0.801 135 E CB -0.158 29.511 29.700 -0.051 0.000 0.746 135 E HN 0.472 nan 8.360 nan 0.000 0.450 136 T N 1.448 115.918 114.554 -0.140 0.000 2.699 136 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 136 T C 1.780 176.356 174.700 -0.207 0.000 1.036 136 T CA 1.235 63.256 62.100 -0.132 0.000 1.147 136 T CB -0.160 68.662 68.868 -0.076 0.000 0.862 136 T HN 0.077 nan 8.240 nan 0.000 0.446 137 Q N 0.407 119.992 119.800 -0.358 0.000 2.084 137 Q HA 0.060 4.399 4.340 -0.000 0.000 0.202 137 Q C 2.374 178.084 176.000 -0.484 0.000 0.978 137 Q CA 0.850 56.391 55.803 -0.437 0.000 0.844 137 Q CB -0.796 27.591 28.738 -0.585 0.000 0.898 137 Q HN 0.340 nan 8.270 nan 0.000 0.426 138 L N 0.165 121.177 121.223 -0.353 0.000 2.093 138 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 138 L C 2.222 178.955 176.870 -0.229 0.000 1.085 138 L CA 1.955 56.627 54.840 -0.281 0.000 0.755 138 L CB -1.589 40.358 42.059 -0.186 0.000 0.904 138 L HN 0.291 nan 8.230 nan 0.000 0.435 139 G N -1.049 107.642 108.800 -0.183 0.000 2.422 139 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.218 139 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.218 139 G C 1.733 176.559 174.900 -0.123 0.000 1.146 139 G CA 0.623 45.648 45.100 -0.126 0.000 0.769 139 G HN 0.364 nan 8.290 nan 0.000 0.547 140 L N -0.041 121.089 121.223 -0.155 0.000 2.156 140 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 140 L C 2.742 179.538 176.870 -0.124 0.000 1.095 140 L CA 0.255 55.050 54.840 -0.074 0.000 0.770 140 L CB -0.231 41.860 42.059 0.053 0.000 0.914 140 L HN 0.165 nan 8.230 nan 0.000 0.439 141 I N -0.492 119.869 120.570 -0.348 0.000 2.248 141 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 141 I C 2.574 178.616 176.117 -0.125 0.000 1.107 141 I CA 1.129 62.249 61.300 -0.300 0.000 1.373 141 I CB -0.164 37.586 38.000 -0.417 0.000 1.055 141 I HN 0.375 nan 8.210 nan 0.000 0.418 142 Q N 0.483 120.215 119.800 -0.113 0.000 2.137 142 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 142 Q C 2.143 178.120 176.000 -0.039 0.000 0.960 142 Q CA 1.255 57.017 55.803 -0.068 0.000 0.847 142 Q CB -0.150 28.548 28.738 -0.066 0.000 0.915 142 Q HN 0.523 nan 8.270 nan 0.000 0.448 143 K N 0.339 120.719 120.400 -0.032 0.000 2.116 143 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 143 K C 1.953 178.558 176.600 0.008 0.000 1.052 143 K CA 1.340 57.621 56.287 -0.010 0.000 0.952 143 K CB 0.270 32.767 32.500 -0.004 0.000 0.729 143 K HN 0.163 nan 8.250 nan 0.000 0.446 144 V N -2.972 116.957 119.914 0.025 0.000 3.578 144 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 144 V C 0.368 176.488 176.094 0.043 0.000 1.376 144 V CA 0.120 62.448 62.300 0.046 0.000 1.083 144 V CB -0.115 31.759 31.823 0.085 0.000 0.911 144 V HN 0.302 nan 8.190 nan 0.000 0.433 145 G N 0.420 109.236 108.800 0.026 0.000 2.719 145 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.686 145 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.686 145 G C -0.337 174.588 174.900 0.042 0.000 1.201 145 G CA -0.107 45.004 45.100 0.018 0.000 0.768 145 G HN 0.707 nan 8.290 nan 0.000 0.629 146 L N 0.873 122.106 121.223 0.017 0.000 2.013 146 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 146 L C 2.582 179.501 176.870 0.082 0.000 1.073 146 L CA 3.191 58.052 54.840 0.034 0.000 0.753 146 L CB -0.576 41.481 42.059 -0.003 0.000 0.890 146 L HN 0.829 nan 8.230 nan 0.000 0.432 147 E N -0.846 119.380 120.200 0.043 0.000 2.047 147 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 147 E C 1.939 178.563 176.600 0.039 0.000 0.987 147 E CA 1.184 57.602 56.400 0.030 0.000 0.799 147 E CB -0.180 29.524 29.700 0.008 0.000 0.752 147 E HN 0.530 nan 8.360 nan 0.000 0.449 148 N N 0.401 119.129 118.700 0.047 0.000 2.120 148 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 148 N C 1.608 177.157 175.510 0.065 0.000 1.024 148 N CA 0.898 53.973 53.050 0.042 0.000 0.852 148 N CB -0.488 38.025 38.487 0.044 0.000 1.003 148 N HN 0.238 nan 8.380 nan 0.000 0.424 149 Y N 1.490 121.796 120.300 0.010 0.000 2.128 149 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 149 Y C 2.159 178.114 175.900 0.092 0.000 1.154 149 Y CA 1.498 59.621 58.100 0.038 0.000 1.149 149 Y CB -0.408 38.031 38.460 -0.035 0.000 0.976 149 Y HN -0.001 nan 8.280 nan 0.000 0.505 150 L N -0.000 121.266 121.223 0.072 0.000 2.056 150 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 150 L C 2.669 179.505 176.870 -0.057 0.000 1.078 150 L CA 1.760 56.602 54.840 0.005 0.000 0.749 150 L CB -0.772 41.319 42.059 0.053 0.000 0.901 150 L HN 0.321 nan 8.230 nan 0.000 0.433 151 Q N -0.020 119.750 119.800 -0.051 0.000 2.133 151 Q HA -0.241 4.098 4.340 -0.000 0.000 0.208 151 Q C 2.037 177.953 176.000 -0.139 0.000 0.991 151 Q CA 2.173 57.924 55.803 -0.087 0.000 0.867 151 Q CB 0.018 28.723 28.738 -0.055 0.000 0.911 151 Q HN 0.385 nan 8.270 nan 0.000 0.417 152 S N -0.770 114.834 115.700 -0.160 0.000 2.562 152 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 152 S C 0.156 174.438 174.600 -0.529 0.000 0.975 152 S CA 0.344 58.374 58.200 -0.284 0.000 0.918 152 S CB 0.033 63.055 63.200 -0.297 0.000 0.772 152 S HN 0.484 nan 8.310 nan 0.000 0.531 153 H N -0.477 118.404 119.070 -0.315 0.000 2.528 153 H HA 0.405 4.961 4.556 -0.000 0.000 0.282 153 H C 1.397 176.608 175.328 -0.194 0.000 1.097 153 H CA -0.163 55.720 56.048 -0.276 0.000 1.121 153 H CB -0.003 29.513 29.762 -0.410 0.000 1.590 153 H HN 0.226 nan 8.280 nan 0.000 0.553 154 M N -0.500 119.004 119.600 -0.161 0.000 2.098 154 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 154 M C 0.090 176.282 176.300 -0.180 0.000 1.072 154 M CA 1.618 56.782 55.300 -0.226 0.000 1.133 154 M CB 0.069 32.391 32.600 -0.463 0.000 1.344 154 M HN 0.365 nan 8.290 nan 0.000 0.414 155 H N 0.062 119.106 119.070 -0.043 0.000 2.472 155 H HA 0.254 4.810 4.556 -0.000 0.000 0.338 155 H C -0.469 174.828 175.328 -0.052 0.000 1.133 155 H CA -0.925 55.101 56.048 -0.037 0.000 1.216 155 H CB 1.179 30.918 29.762 -0.038 0.000 1.497 155 H HN 0.164 nan 8.280 nan 0.000 0.500 156 E N 0.000 120.264 120.200 0.107 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.425 56.400 0.041 0.000 0.976 156 E CB 0.000 29.723 29.700 0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440