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 3kph_1_B DATA FIRST_RESID 19 DATA SEQUENCE LNNVVFTNKE LEDIYNLSNK EETKEVLKLF KLKVNQFYRH AFGIVNDYNG DATA SEQUENCE LLEYKEIFNM MFLKLSVVFD TQRKEANNVE QIKRNIAILD EIMAKADNDL DATA SEQUENCE SYFISQNKNF QELWDKAVKL TKEMKIKLKG QKLDLRDGEV AINKVRELFG DATA SEQUENCE SDKNVKELWW FRSLLVKGVY LIKRYYEGDI ELATTSDFAK AVFE 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.871 176.870 0.001 0.000 1.165 19 L CA 0.000 54.841 54.840 0.001 0.000 0.813 19 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 20 N N 2.194 120.900 118.700 0.010 0.000 2.412 20 N HA 0.080 4.823 4.740 0.005 0.000 0.254 20 N C 0.558 176.068 175.510 0.001 0.000 1.232 20 N CA 0.550 53.610 53.050 0.017 0.000 0.880 20 N CB 0.470 38.992 38.487 0.058 0.000 1.076 20 N HN 0.551 nan 8.380 nan 0.000 0.458 21 N N 0.163 118.850 118.700 -0.022 0.000 1.885 21 N HA -0.025 4.718 4.740 0.005 0.000 0.229 21 N C 0.233 175.682 175.510 -0.103 0.000 1.411 21 N CA 0.192 53.210 53.050 -0.054 0.000 0.790 21 N CB 0.400 38.863 38.487 -0.040 0.000 1.064 21 N HN 0.216 nan 8.380 nan 0.000 0.492 22 V N 1.061 120.925 119.914 -0.083 0.000 3.235 22 V HA 0.127 4.250 4.120 0.005 0.000 0.259 22 V C 1.109 177.093 176.094 -0.185 0.000 1.133 22 V CA 0.400 62.648 62.300 -0.087 0.000 1.128 22 V CB 0.210 32.041 31.823 0.013 0.000 0.757 22 V HN 0.246 nan 8.190 nan 0.000 0.469 23 V N 1.029 120.763 119.914 -0.299 0.000 2.383 23 V HA 0.467 4.590 4.120 0.005 0.000 0.275 23 V C -0.253 175.897 176.094 0.093 0.000 1.036 23 V CA -0.727 61.346 62.300 -0.379 0.000 0.889 23 V CB 0.723 32.270 31.823 -0.460 0.000 0.985 23 V HN 0.213 nan 8.190 nan 0.000 0.459 24 F N 5.064 125.204 119.950 0.318 0.000 2.538 24 F HA 0.325 4.855 4.527 0.004 0.000 0.371 24 F C 1.524 177.486 175.800 0.271 0.000 1.087 24 F CA 0.337 58.522 58.000 0.310 0.000 1.250 24 F CB 0.412 39.638 39.000 0.376 0.000 1.110 24 F HN 0.756 nan 8.300 nan 0.000 0.570 25 T N -0.856 113.848 114.554 0.249 0.000 2.802 25 T HA 0.027 4.380 4.350 0.005 0.000 0.305 25 T C 1.070 175.833 174.700 0.104 0.000 1.053 25 T CA -0.438 61.752 62.100 0.149 0.000 1.058 25 T CB 0.413 69.324 68.868 0.071 0.000 0.988 25 T HN 0.665 nan 8.240 nan 0.000 0.539 26 N N -0.077 118.649 118.700 0.043 0.000 2.453 26 N HA -0.062 4.681 4.740 0.005 0.000 0.183 26 N C 1.841 177.332 175.510 -0.031 0.000 1.041 26 N CA 0.298 53.339 53.050 -0.015 0.000 0.900 26 N CB -0.065 38.415 38.487 -0.013 0.000 0.961 26 N HN 0.436 nan 8.380 nan 0.000 0.443 27 K N 1.354 121.750 120.400 -0.008 0.000 1.991 27 K HA -0.073 4.250 4.320 0.005 0.000 0.207 27 K C 1.456 178.029 176.600 -0.044 0.000 1.045 27 K CA 1.366 57.642 56.287 -0.018 0.000 0.937 27 K CB -0.189 32.310 32.500 -0.001 0.000 0.720 27 K HN 0.281 nan 8.250 nan 0.000 0.438 28 E N 0.781 120.975 120.200 -0.010 0.000 2.097 28 E HA -0.191 4.162 4.350 0.005 0.000 0.196 28 E C 2.157 178.660 176.600 -0.162 0.000 1.000 28 E CA 1.274 57.670 56.400 -0.006 0.000 0.804 28 E CB -0.142 29.650 29.700 0.154 0.000 0.740 28 E HN 0.227 nan 8.360 nan 0.000 0.454 29 L N 0.978 122.064 121.223 -0.228 0.000 2.083 29 L HA -0.178 4.165 4.340 0.005 0.000 0.209 29 L C 2.405 178.771 176.870 -0.839 0.000 1.083 29 L CA 0.830 55.310 54.840 -0.601 0.000 0.752 29 L CB -0.341 41.435 42.059 -0.473 0.000 0.899 29 L HN 0.087 nan 8.230 nan 0.000 0.433 30 E N 0.028 119.989 120.200 -0.397 0.000 2.106 30 E HA -0.171 4.182 4.350 0.005 0.000 0.192 30 E C 1.756 178.266 176.600 -0.149 0.000 0.984 30 E CA 0.867 57.145 56.400 -0.203 0.000 0.806 30 E CB -0.204 29.470 29.700 -0.043 0.000 0.750 30 E HN 0.473 nan 8.360 nan 0.000 0.458 31 D N 0.788 121.095 120.400 -0.155 0.000 2.097 31 D HA -0.115 4.528 4.640 0.005 0.000 0.195 31 D C 2.151 178.381 176.300 -0.117 0.000 0.989 31 D CA 0.742 54.683 54.000 -0.098 0.000 0.827 31 D CB -0.173 40.581 40.800 -0.076 0.000 0.966 31 D HN 0.215 nan 8.370 nan 0.000 0.456 32 I N 0.164 120.592 120.570 -0.236 0.000 2.286 32 I HA -0.273 3.900 4.170 0.005 0.000 0.248 32 I C 2.264 178.359 176.117 -0.035 0.000 1.115 32 I CA 0.990 62.161 61.300 -0.216 0.000 1.392 32 I CB -0.387 37.343 38.000 -0.450 0.000 1.065 32 I HN 0.086 nan 8.210 nan 0.000 0.418 33 Y N 0.749 121.033 120.300 -0.027 0.000 2.293 33 Y HA -0.207 4.345 4.550 0.004 0.000 0.291 33 Y C 2.577 178.476 175.900 -0.000 0.000 1.137 33 Y CA 0.204 58.318 58.100 0.022 0.000 1.202 33 Y CB -0.338 38.148 38.460 0.042 0.000 0.990 33 Y HN 0.275 nan 8.280 nan 0.000 0.537 34 N N 0.856 119.634 118.700 0.129 0.000 2.043 34 N HA -0.192 4.551 4.740 0.005 0.000 0.193 34 N C 1.818 177.353 175.510 0.041 0.000 1.037 34 N CA 1.450 54.541 53.050 0.069 0.000 0.851 34 N CB -0.693 37.813 38.487 0.033 0.000 1.027 34 N HN 0.353 nan 8.380 nan 0.000 0.422 35 L N 0.751 121.987 121.223 0.022 0.000 2.211 35 L HA -0.159 4.184 4.340 0.005 0.000 0.216 35 L C 0.847 177.717 176.870 0.001 0.000 1.092 35 L CA 0.824 55.666 54.840 0.003 0.000 0.767 35 L CB -0.683 41.369 42.059 -0.012 0.000 0.894 35 L HN -0.024 nan 8.230 nan 0.000 0.437 36 S N 0.983 116.691 115.700 0.013 0.000 3.811 36 S HA 0.045 4.518 4.470 0.005 0.000 0.205 36 S C 1.104 175.708 174.600 0.006 0.000 1.445 36 S CA -0.071 58.128 58.200 -0.002 0.000 1.097 36 S CB -0.457 62.741 63.200 -0.003 0.000 1.350 36 S HN 0.548 nan 8.310 nan 0.000 0.471 37 N N 1.622 120.325 118.700 0.004 0.000 2.300 37 N HA -0.063 4.680 4.740 0.005 0.000 0.179 37 N C 0.445 175.955 175.510 0.000 0.000 1.016 37 N CA 0.608 53.661 53.050 0.005 0.000 0.876 37 N CB -0.165 38.325 38.487 0.005 0.000 0.979 37 N HN 0.271 nan 8.380 nan 0.000 0.432 38 K N 0.048 120.445 120.400 -0.005 0.000 2.339 38 K HA -0.061 4.262 4.320 0.005 0.000 0.260 38 K C 0.493 177.090 176.600 -0.005 0.000 0.989 38 K CA 0.269 56.552 56.287 -0.006 0.000 0.888 38 K CB 0.346 32.840 32.500 -0.010 0.000 0.983 38 K HN 0.100 nan 8.250 nan 0.000 0.515 39 E N 0.879 121.076 120.200 -0.005 0.000 2.250 39 E HA -0.104 4.249 4.350 0.005 0.000 0.192 39 E C 1.332 177.929 176.600 -0.006 0.000 0.986 39 E CA 0.825 57.223 56.400 -0.004 0.000 0.849 39 E CB 0.321 30.019 29.700 -0.003 0.000 0.797 39 E HN 0.388 nan 8.360 nan 0.000 0.482 40 E N -0.407 119.789 120.200 -0.008 0.000 2.112 40 E HA -0.087 4.266 4.350 0.005 0.000 0.190 40 E C 1.795 178.388 176.600 -0.011 0.000 0.979 40 E CA 1.442 57.837 56.400 -0.009 0.000 0.814 40 E CB -0.949 28.746 29.700 -0.009 0.000 0.762 40 E HN 0.312 nan 8.360 nan 0.000 0.460 41 T N -0.930 113.615 114.554 -0.015 0.000 3.496 41 T HA 0.108 4.461 4.350 0.005 0.000 0.253 41 T C 1.373 176.063 174.700 -0.017 0.000 1.134 41 T CA 0.451 62.538 62.100 -0.022 0.000 0.993 41 T CB 0.085 68.935 68.868 -0.030 0.000 1.018 41 T HN -0.152 nan 8.240 nan 0.000 0.571 42 K N 1.957 122.350 120.400 -0.010 0.000 2.214 42 K HA 0.102 4.425 4.320 0.005 0.000 0.201 42 K C 2.224 178.820 176.600 -0.007 0.000 1.049 42 K CA 1.007 57.290 56.287 -0.008 0.000 0.978 42 K CB 0.041 32.538 32.500 -0.005 0.000 0.842 42 K HN 0.661 nan 8.250 nan 0.000 0.474 43 E N -0.201 119.996 120.200 -0.004 0.000 2.435 43 E HA -0.045 4.308 4.350 0.005 0.000 0.195 43 E C 1.110 177.712 176.600 0.004 0.000 1.029 43 E CA 0.734 57.133 56.400 -0.002 0.000 0.865 43 E CB 0.170 29.870 29.700 -0.000 0.000 0.833 43 E HN 0.002 nan 8.360 nan 0.000 0.510 44 V N 1.482 121.398 119.914 0.004 0.000 2.535 44 V HA -0.123 4.000 4.120 0.005 0.000 0.246 44 V C 2.294 178.411 176.094 0.038 0.000 1.045 44 V CA 0.853 63.163 62.300 0.017 0.000 1.058 44 V CB -0.346 31.478 31.823 0.002 0.000 0.689 44 V HN 0.395 nan 8.190 nan 0.000 0.461 45 L N 0.338 121.570 121.223 0.015 0.000 2.265 45 L HA -0.164 4.179 4.340 0.005 0.000 0.215 45 L C 2.300 179.168 176.870 -0.002 0.000 1.117 45 L CA 1.914 56.768 54.840 0.023 0.000 0.782 45 L CB -0.447 41.607 42.059 -0.009 0.000 0.914 45 L HN 0.362 nan 8.230 nan 0.000 0.441 46 K N -0.745 119.649 120.400 -0.011 0.000 2.031 46 K HA -0.159 4.164 4.320 0.005 0.000 0.205 46 K C 2.015 178.602 176.600 -0.022 0.000 1.049 46 K CA 0.914 57.181 56.287 -0.034 0.000 0.939 46 K CB 0.068 32.557 32.500 -0.018 0.000 0.717 46 K HN 0.134 nan 8.250 nan 0.000 0.438 47 L N 0.157 121.392 121.223 0.019 0.000 2.017 47 L HA -0.129 4.214 4.340 0.005 0.000 0.208 47 L C 2.076 178.977 176.870 0.052 0.000 1.073 47 L CA 1.529 56.389 54.840 0.033 0.000 0.745 47 L CB -0.964 41.125 42.059 0.051 0.000 0.894 47 L HN 0.149 nan 8.230 nan 0.000 0.432 48 F N 0.695 120.611 119.950 -0.058 0.000 2.095 48 F HA -0.256 4.274 4.527 0.005 0.000 0.298 48 F C 2.454 178.209 175.800 -0.076 0.000 1.104 48 F CA 1.729 59.704 58.000 -0.042 0.000 1.232 48 F CB -0.224 38.757 39.000 -0.031 0.000 0.987 48 F HN 0.004 nan 8.300 nan 0.000 0.475 49 K N -0.419 119.851 120.400 -0.216 0.000 2.147 49 K HA -0.173 4.150 4.320 0.005 0.000 0.205 49 K C 1.918 178.388 176.600 -0.217 0.000 1.049 49 K CA 1.109 57.137 56.287 -0.432 0.000 0.936 49 K CB -0.338 31.846 32.500 -0.526 0.000 0.722 49 K HN 0.222 nan 8.250 nan 0.000 0.446 50 L N 1.385 122.531 121.223 -0.127 0.000 2.027 50 L HA -0.139 4.204 4.340 0.005 0.000 0.206 50 L C 2.096 178.943 176.870 -0.038 0.000 1.074 50 L CA 1.711 56.519 54.840 -0.054 0.000 0.745 50 L CB -0.611 41.434 42.059 -0.023 0.000 0.898 50 L HN -0.018 nan 8.230 nan 0.000 0.433 51 K N -0.369 119.984 120.400 -0.079 0.000 2.032 51 K HA -0.073 4.250 4.320 0.005 0.000 0.209 51 K C 2.095 178.678 176.600 -0.029 0.000 1.048 51 K CA 1.139 57.394 56.287 -0.053 0.000 0.927 51 K CB -0.655 31.791 32.500 -0.090 0.000 0.712 51 K HN 0.180 nan 8.250 nan 0.000 0.441 52 V N 2.350 122.160 119.914 -0.172 0.000 2.568 52 V HA -0.242 3.881 4.120 0.005 0.000 0.253 52 V C 2.011 178.254 176.094 0.248 0.000 1.072 52 V CA 1.595 63.882 62.300 -0.023 0.000 1.084 52 V CB -0.485 31.302 31.823 -0.060 0.000 0.676 52 V HN 0.302 nan 8.190 nan 0.000 0.469 53 N N -0.164 118.623 118.700 0.146 0.000 2.207 53 N HA -0.146 4.597 4.740 0.005 0.000 0.182 53 N C 1.953 177.626 175.510 0.272 0.000 1.020 53 N CA 1.274 54.441 53.050 0.194 0.000 0.858 53 N CB -0.261 38.285 38.487 0.098 0.000 0.991 53 N HN 0.595 nan 8.380 nan 0.000 0.427 54 Q N -0.177 119.744 119.800 0.202 0.000 2.135 54 Q HA -0.154 4.189 4.340 0.005 0.000 0.204 54 Q C 1.886 178.042 176.000 0.260 0.000 0.981 54 Q CA 1.094 57.015 55.803 0.198 0.000 0.856 54 Q CB -0.154 28.662 28.738 0.129 0.000 0.902 54 Q HN 0.292 nan 8.270 nan 0.000 0.425 55 F N -0.117 119.906 119.950 0.121 0.000 2.075 55 F HA -0.270 4.259 4.527 0.004 0.000 0.297 55 F C 1.682 177.589 175.800 0.178 0.000 1.113 55 F CA 1.662 59.696 58.000 0.057 0.000 1.218 55 F CB -0.387 38.583 39.000 -0.050 0.000 0.984 55 F HN 0.110 nan 8.300 nan 0.000 0.472 56 Y N 0.393 120.964 120.300 0.452 0.000 2.128 56 Y HA -0.230 4.324 4.550 0.006 0.000 0.284 56 Y C 2.702 178.936 175.900 0.557 0.000 1.154 56 Y CA 1.984 60.443 58.100 0.598 0.000 1.149 56 Y CB -0.812 38.008 38.460 0.601 0.000 0.976 56 Y HN -0.047 nan 8.280 nan 0.000 0.505 57 R N -1.192 119.623 120.500 0.526 0.000 2.080 57 R HA -0.231 4.111 4.340 0.005 0.000 0.236 57 R C 2.112 178.602 176.300 0.316 0.000 1.137 57 R CA 1.974 58.305 56.100 0.385 0.000 0.943 57 R CB -0.654 29.805 30.300 0.264 0.000 0.846 57 R HN 0.429 nan 8.270 nan 0.000 0.431 58 H N -0.303 118.841 119.070 0.124 0.000 2.319 58 H HA -0.120 4.439 4.556 0.005 0.000 0.299 58 H C 1.833 177.155 175.328 -0.010 0.000 1.092 58 H CA 2.012 58.068 56.048 0.012 0.000 1.302 58 H CB -0.046 29.639 29.762 -0.129 0.000 1.373 58 H HN 0.333 nan 8.280 nan 0.000 0.497 59 A N -0.137 122.715 122.820 0.054 0.000 1.858 59 A HA -0.139 4.184 4.320 0.005 0.000 0.216 59 A C 2.132 179.847 177.584 0.218 0.000 1.190 59 A CA 1.572 53.600 52.037 -0.015 0.000 0.617 59 A CB -1.036 17.786 19.000 -0.298 0.000 0.827 59 A HN 0.472 nan 8.150 nan 0.000 0.443 60 F N 0.439 120.631 119.950 0.402 0.000 2.407 60 F HA 0.044 4.575 4.527 0.007 0.000 0.299 60 F C 2.561 178.488 175.800 0.211 0.000 1.097 60 F CA 0.698 58.898 58.000 0.333 0.000 1.422 60 F CB -0.595 38.580 39.000 0.291 0.000 1.067 60 F HN 0.293 nan 8.300 nan 0.000 0.539 61 G N 0.738 109.719 108.800 0.301 0.000 2.446 61 G HA2 -0.239 3.723 3.960 0.005 0.000 0.217 61 G HA3 -0.239 3.723 3.960 0.005 0.000 0.217 61 G C 1.775 176.804 174.900 0.214 0.000 1.168 61 G CA 1.030 46.244 45.100 0.189 0.000 0.771 61 G HN 0.350 nan 8.290 nan 0.000 0.551 62 I N 0.309 121.012 120.570 0.222 0.000 2.208 62 I HA -0.148 4.025 4.170 0.005 0.000 0.245 62 I C 2.636 178.944 176.117 0.319 0.000 1.097 62 I CA 0.746 62.229 61.300 0.306 0.000 1.363 62 I CB -0.286 37.855 38.000 0.234 0.000 1.051 62 I HN 0.121 nan 8.210 nan 0.000 0.413 63 V N 2.311 122.385 119.914 0.267 0.000 3.141 63 V HA -0.132 3.991 4.120 0.005 0.000 0.265 63 V C 1.202 177.325 176.094 0.049 0.000 1.126 63 V CA 1.876 64.301 62.300 0.209 0.000 1.141 63 V CB -0.859 30.983 31.823 0.032 0.000 0.743 63 V HN 0.672 nan 8.190 nan 0.000 0.492 64 N N -2.699 116.048 118.700 0.079 0.000 2.377 64 N HA 0.168 4.911 4.740 0.005 0.000 0.259 64 N C -0.563 174.936 175.510 -0.019 0.000 1.332 64 N CA 0.052 53.111 53.050 0.014 0.000 0.877 64 N CB 0.825 39.351 38.487 0.065 0.000 1.299 64 N HN 0.269 nan 8.380 nan 0.000 0.501 65 D N -0.550 119.836 120.400 -0.024 0.000 2.497 65 D HA 0.102 4.745 4.640 0.005 0.000 0.256 65 D C -0.578 175.492 176.300 -0.384 0.000 1.273 65 D CA 0.111 54.018 54.000 -0.155 0.000 0.812 65 D CB 0.235 40.983 40.800 -0.086 0.000 1.190 65 D HN 0.256 nan 8.370 nan 0.000 0.524 66 Y N 0.634 120.900 120.300 -0.057 0.000 2.888 66 Y HA 0.097 4.650 4.550 0.005 0.000 0.260 66 Y C 1.419 177.128 175.900 -0.318 0.000 1.113 66 Y CA -0.543 57.524 58.100 -0.055 0.000 1.237 66 Y CB 0.115 38.611 38.460 0.060 0.000 1.307 66 Y HN -0.088 nan 8.280 nan 0.000 0.580 67 N N -0.140 118.257 118.700 -0.505 0.000 2.585 67 N HA -0.091 4.651 4.740 0.005 0.000 0.188 67 N C 1.689 176.972 175.510 -0.378 0.000 1.102 67 N CA 1.231 53.642 53.050 -1.065 0.000 0.920 67 N CB -0.185 37.882 38.487 -0.701 0.000 0.963 67 N HN 0.466 nan 8.380 nan 0.000 0.447 68 G N 0.119 108.837 108.800 -0.136 0.000 2.623 68 G HA2 0.050 4.013 3.960 0.005 0.000 0.214 68 G HA3 0.050 4.013 3.960 0.005 0.000 0.214 68 G C 0.357 175.333 174.900 0.128 0.000 1.138 68 G CA -0.195 44.902 45.100 -0.004 0.000 0.794 68 G HN 0.269 nan 8.290 nan 0.000 0.535 69 L N 1.435 122.776 121.223 0.198 0.000 2.260 69 L HA 0.386 4.729 4.340 0.005 0.000 0.289 69 L C 1.440 178.497 176.870 0.312 0.000 1.057 69 L CA -0.412 54.623 54.840 0.326 0.000 0.811 69 L CB 1.115 43.403 42.059 0.380 0.000 1.184 69 L HN -0.002 nan 8.230 nan 0.000 0.429 70 L N 2.571 123.927 121.223 0.222 0.000 1.997 70 L HA -0.239 4.104 4.340 0.005 0.000 0.216 70 L C 1.261 178.170 176.870 0.064 0.000 1.074 70 L CA 1.664 56.587 54.840 0.138 0.000 0.763 70 L CB 0.156 42.239 42.059 0.040 0.000 0.890 70 L HN 0.786 nan 8.230 nan 0.000 0.434 71 E N -0.918 119.230 120.200 -0.086 0.000 2.505 71 E HA -0.197 4.156 4.350 0.005 0.000 0.197 71 E C 1.241 177.836 176.600 -0.009 0.000 1.111 71 E CA 0.409 56.666 56.400 -0.238 0.000 0.887 71 E CB -0.376 28.793 29.700 -0.885 0.000 0.913 71 E HN 0.704 nan 8.360 nan 0.000 0.517 72 Y N 0.123 120.433 120.300 0.016 0.000 2.263 72 Y HA 0.006 4.558 4.550 0.005 0.000 0.292 72 Y C 1.462 177.419 175.900 0.095 0.000 1.130 72 Y CA 0.897 59.046 58.100 0.082 0.000 1.179 72 Y CB -0.139 38.395 38.460 0.123 0.000 0.998 72 Y HN -0.166 nan 8.280 nan 0.000 0.532 73 K N 0.789 120.736 120.400 -0.756 0.000 2.057 73 K HA -0.168 4.155 4.320 0.005 0.000 0.207 73 K C 1.938 178.453 176.600 -0.141 0.000 1.049 73 K CA 1.985 57.925 56.287 -0.579 0.000 0.931 73 K CB -0.203 31.988 32.500 -0.515 0.000 0.714 73 K HN 0.498 nan 8.250 nan 0.000 0.440 74 E N 0.875 121.016 120.200 -0.097 0.000 2.038 74 E HA -0.208 4.145 4.350 0.005 0.000 0.195 74 E C 2.084 178.714 176.600 0.050 0.000 1.000 74 E CA 1.382 57.775 56.400 -0.013 0.000 0.803 74 E CB -0.215 29.474 29.700 -0.019 0.000 0.750 74 E HN 0.255 nan 8.360 nan 0.000 0.448 75 I N 0.451 121.074 120.570 0.087 0.000 2.163 75 I HA -0.285 3.888 4.170 0.005 0.000 0.243 75 I C 2.359 178.530 176.117 0.089 0.000 1.085 75 I CA 1.101 62.467 61.300 0.109 0.000 1.347 75 I CB -0.291 37.801 38.000 0.153 0.000 1.044 75 I HN 0.094 nan 8.210 nan 0.000 0.408 76 F N 2.344 122.287 119.950 -0.012 0.000 2.069 76 F HA -0.276 4.253 4.527 0.004 0.000 0.298 76 F C 2.421 178.263 175.800 0.069 0.000 1.113 76 F CA 1.857 59.857 58.000 -0.001 0.000 1.214 76 F CB -0.428 38.545 39.000 -0.046 0.000 0.978 76 F HN 0.091 nan 8.300 nan 0.000 0.474 77 N N 0.088 118.886 118.700 0.162 0.000 2.120 77 N HA -0.194 4.549 4.740 0.005 0.000 0.188 77 N C 1.947 177.478 175.510 0.035 0.000 1.024 77 N CA 1.524 54.637 53.050 0.105 0.000 0.852 77 N CB -0.456 38.095 38.487 0.106 0.000 1.003 77 N HN 0.310 nan 8.380 nan 0.000 0.424 78 M N 0.517 120.124 119.600 0.012 0.000 2.159 78 M HA -0.003 4.480 4.480 0.005 0.000 0.263 78 M C 2.057 178.328 176.300 -0.048 0.000 1.063 78 M CA 0.954 56.251 55.300 -0.005 0.000 1.110 78 M CB -0.644 31.956 32.600 0.000 0.000 1.374 78 M HN 0.189 nan 8.290 nan 0.000 0.411 79 M N -1.415 118.111 119.600 -0.124 0.000 2.080 79 M HA -0.236 4.247 4.480 0.005 0.000 0.260 79 M C 1.994 178.173 176.300 -0.202 0.000 1.068 79 M CA 1.834 57.010 55.300 -0.207 0.000 1.109 79 M CB -0.540 31.768 32.600 -0.487 0.000 1.342 79 M HN 0.096 nan 8.290 nan 0.000 0.405 80 F N -0.340 119.508 119.950 -0.169 0.000 2.456 80 F HA -0.107 4.422 4.527 0.004 0.000 0.298 80 F C 2.168 177.968 175.800 0.000 0.000 1.104 80 F CA 0.560 58.514 58.000 -0.078 0.000 1.435 80 F CB -0.200 38.716 39.000 -0.140 0.000 1.078 80 F HN 0.112 nan 8.300 nan 0.000 0.546 81 L N 0.651 121.940 121.223 0.110 0.000 2.005 81 L HA -0.195 4.148 4.340 0.005 0.000 0.207 81 L C 2.038 178.921 176.870 0.022 0.000 1.072 81 L CA 1.946 56.837 54.840 0.086 0.000 0.744 81 L CB -0.626 41.465 42.059 0.053 0.000 0.895 81 L HN 0.121 nan 8.230 nan 0.000 0.433 82 K N -0.214 120.167 120.400 -0.032 0.000 2.147 82 K HA -0.189 4.134 4.320 0.005 0.000 0.205 82 K C 2.099 178.587 176.600 -0.185 0.000 1.049 82 K CA 1.097 57.336 56.287 -0.080 0.000 0.936 82 K CB -0.070 32.388 32.500 -0.070 0.000 0.722 82 K HN 0.363 nan 8.250 nan 0.000 0.446 83 L N 1.028 122.075 121.223 -0.294 0.000 2.044 83 L HA -0.187 4.156 4.340 0.005 0.000 0.205 83 L C 2.530 179.047 176.870 -0.587 0.000 1.075 83 L CA 1.577 56.022 54.840 -0.659 0.000 0.747 83 L CB -0.474 40.982 42.059 -1.004 0.000 0.903 83 L HN 0.258 nan 8.230 nan 0.000 0.435 84 S N -0.877 114.728 115.700 -0.159 0.000 2.387 84 S HA -0.197 4.276 4.470 0.005 0.000 0.230 84 S C 1.836 176.467 174.600 0.052 0.000 1.035 84 S CA 1.606 59.884 58.200 0.130 0.000 1.014 84 S CB -1.028 62.430 63.200 0.430 0.000 0.836 84 S HN 0.282 nan 8.310 nan 0.000 0.466 85 V N 1.471 121.374 119.914 -0.019 0.000 2.343 85 V HA -0.118 4.005 4.120 0.005 0.000 0.247 85 V C 2.698 178.767 176.094 -0.042 0.000 1.051 85 V CA 1.706 64.000 62.300 -0.010 0.000 1.036 85 V CB -0.706 31.101 31.823 -0.027 0.000 0.654 85 V HN 0.506 nan 8.190 nan 0.000 0.451 86 V N -0.808 119.016 119.914 -0.149 0.000 2.490 86 V HA -0.205 3.918 4.120 0.005 0.000 0.250 86 V C 2.218 178.308 176.094 -0.008 0.000 1.061 86 V CA 1.771 63.991 62.300 -0.133 0.000 1.064 86 V CB -0.740 30.929 31.823 -0.256 0.000 0.670 86 V HN 0.434 nan 8.190 nan 0.000 0.461 87 F N 0.658 120.557 119.950 -0.086 0.000 2.234 87 F HA -0.076 4.454 4.527 0.004 0.000 0.299 87 F C 2.208 177.983 175.800 -0.041 0.000 1.087 87 F CA 0.844 58.791 58.000 -0.089 0.000 1.340 87 F CB -0.922 37.931 39.000 -0.245 0.000 1.031 87 F HN 0.254 nan 8.300 nan 0.000 0.500 88 D N -0.398 120.105 120.400 0.171 0.000 2.104 88 D HA -0.147 4.496 4.640 0.005 0.000 0.194 88 D C 2.276 178.613 176.300 0.060 0.000 0.994 88 D CA 1.942 56.005 54.000 0.105 0.000 0.830 88 D CB -0.754 40.094 40.800 0.080 0.000 0.959 88 D HN 0.171 nan 8.370 nan 0.000 0.452 89 T N 0.679 115.258 114.554 0.041 0.000 2.595 89 T HA -0.230 4.123 4.350 0.005 0.000 0.264 89 T C 1.904 176.599 174.700 -0.007 0.000 1.058 89 T CA 1.677 63.782 62.100 0.008 0.000 1.166 89 T CB -0.434 68.429 68.868 -0.009 0.000 0.863 89 T HN 0.040 nan 8.240 nan 0.000 0.415 90 Q N 1.053 120.851 119.800 -0.004 0.000 2.096 90 Q HA -0.127 4.215 4.340 0.005 0.000 0.208 90 Q C 2.340 178.314 176.000 -0.044 0.000 0.993 90 Q CA 1.725 57.488 55.803 -0.067 0.000 0.862 90 Q CB -0.269 28.440 28.738 -0.049 0.000 0.915 90 Q HN 0.392 nan 8.270 nan 0.000 0.416 91 R N -0.104 120.397 120.500 0.001 0.000 2.091 91 R HA -0.140 4.203 4.340 0.005 0.000 0.238 91 R C 1.297 177.590 176.300 -0.012 0.000 1.136 91 R CA 1.812 57.907 56.100 -0.008 0.000 0.959 91 R CB -0.163 30.147 30.300 0.016 0.000 0.856 91 R HN 0.319 nan 8.270 nan 0.000 0.437 92 K N -0.234 120.162 120.400 -0.007 0.000 2.570 92 K HA 0.129 4.452 4.320 0.005 0.000 0.210 92 K C -0.150 176.438 176.600 -0.021 0.000 1.048 92 K CA 0.179 56.460 56.287 -0.010 0.000 1.167 92 K CB 0.772 33.272 32.500 -0.001 0.000 0.892 92 K HN 0.057 nan 8.250 nan 0.000 0.480 93 E N 0.053 120.231 120.200 -0.036 0.000 2.866 93 E HA 0.091 4.444 4.350 0.005 0.000 0.149 93 E C 0.353 176.911 176.600 -0.070 0.000 0.884 93 E CA -0.012 56.360 56.400 -0.046 0.000 1.393 93 E CB 0.828 30.501 29.700 -0.046 0.000 0.986 93 E HN 0.375 nan 8.360 nan 0.000 0.440 94 A N 1.098 123.876 122.820 -0.070 0.000 2.204 94 A HA -0.176 4.147 4.320 0.005 0.000 0.220 94 A C 1.521 179.057 177.584 -0.080 0.000 1.165 94 A CA 1.195 53.179 52.037 -0.089 0.000 0.671 94 A CB -0.199 18.766 19.000 -0.057 0.000 0.792 94 A HN 0.157 nan 8.150 nan 0.000 0.473 95 N N -0.842 117.822 118.700 -0.060 0.000 2.159 95 N HA -0.004 4.739 4.740 0.005 0.000 0.217 95 N C -0.223 175.259 175.510 -0.048 0.000 1.223 95 N CA -0.101 52.920 53.050 -0.048 0.000 0.896 95 N CB 0.095 38.563 38.487 -0.031 0.000 1.064 95 N HN 0.346 nan 8.380 nan 0.000 0.518 96 N N 2.407 121.073 118.700 -0.056 0.000 2.605 96 N HA -0.001 4.742 4.740 0.005 0.000 0.258 96 N C 1.508 176.985 175.510 -0.056 0.000 1.156 96 N CA -0.102 52.919 53.050 -0.049 0.000 1.008 96 N CB 0.564 39.022 38.487 -0.047 0.000 1.354 96 N HN -0.040 nan 8.380 nan 0.000 0.509 97 V N 1.560 121.447 119.914 -0.044 0.000 2.332 97 V HA -0.149 3.974 4.120 0.005 0.000 0.248 97 V C 1.642 177.716 176.094 -0.034 0.000 1.055 97 V CA 1.489 63.764 62.300 -0.041 0.000 1.038 97 V CB -0.314 31.493 31.823 -0.026 0.000 0.651 97 V HN 0.373 nan 8.190 nan 0.000 0.450 98 E N 0.373 120.556 120.200 -0.027 0.000 2.204 98 E HA -0.235 4.118 4.350 0.005 0.000 0.195 98 E C 2.179 178.763 176.600 -0.025 0.000 0.990 98 E CA 1.882 58.270 56.400 -0.021 0.000 0.821 98 E CB -0.258 29.432 29.700 -0.017 0.000 0.750 98 E HN 0.852 nan 8.360 nan 0.000 0.477 99 Q N 0.391 120.169 119.800 -0.037 0.000 2.212 99 Q HA 0.052 4.395 4.340 0.005 0.000 0.199 99 Q C 2.022 177.987 176.000 -0.058 0.000 0.950 99 Q CA 0.643 56.420 55.803 -0.043 0.000 0.863 99 Q CB -0.041 28.667 28.738 -0.049 0.000 0.944 99 Q HN 0.256 nan 8.270 nan 0.000 0.465 100 I N 0.068 120.588 120.570 -0.083 0.000 2.252 100 I HA -0.260 3.913 4.170 0.005 0.000 0.245 100 I C 2.052 178.159 176.117 -0.016 0.000 1.102 100 I CA 1.103 62.330 61.300 -0.121 0.000 1.385 100 I CB -0.194 37.701 38.000 -0.175 0.000 1.064 100 I HN 0.175 nan 8.210 nan 0.000 0.414 101 K N 0.566 120.964 120.400 -0.004 0.000 2.032 101 K HA -0.174 4.149 4.320 0.005 0.000 0.209 101 K C 2.286 178.902 176.600 0.025 0.000 1.048 101 K CA 1.395 57.695 56.287 0.022 0.000 0.927 101 K CB -0.149 32.356 32.500 0.008 0.000 0.712 101 K HN 0.265 nan 8.250 nan 0.000 0.441 102 R N 0.602 121.106 120.500 0.007 0.000 2.081 102 R HA -0.093 4.250 4.340 0.005 0.000 0.235 102 R C 1.981 178.290 176.300 0.015 0.000 1.131 102 R CA 1.568 57.670 56.100 0.004 0.000 0.960 102 R CB -0.494 29.801 30.300 -0.008 0.000 0.856 102 R HN 0.374 nan 8.270 nan 0.000 0.436 103 N N 0.601 119.316 118.700 0.024 0.000 2.149 103 N HA -0.142 4.601 4.740 0.005 0.000 0.188 103 N C 1.886 177.459 175.510 0.105 0.000 1.019 103 N CA 0.964 54.047 53.050 0.056 0.000 0.857 103 N CB -0.128 38.400 38.487 0.068 0.000 0.997 103 N HN 0.168 nan 8.380 nan 0.000 0.426 104 I N 1.018 121.676 120.570 0.146 0.000 2.286 104 I HA -0.253 3.920 4.170 0.005 0.000 0.248 104 I C 2.434 178.581 176.117 0.049 0.000 1.115 104 I CA 0.758 62.135 61.300 0.128 0.000 1.392 104 I CB -0.338 37.740 38.000 0.130 0.000 1.065 104 I HN 0.188 nan 8.210 nan 0.000 0.418 105 A N 0.931 123.771 122.820 0.033 0.000 1.930 105 A HA -0.110 4.213 4.320 0.005 0.000 0.217 105 A C 2.261 179.842 177.584 -0.005 0.000 1.175 105 A CA 1.196 53.239 52.037 0.009 0.000 0.627 105 A CB -0.645 18.357 19.000 0.004 0.000 0.815 105 A HN 0.376 nan 8.150 nan 0.000 0.443 106 I N -0.304 120.261 120.570 -0.008 0.000 2.315 106 I HA -0.232 3.941 4.170 0.005 0.000 0.248 106 I C 2.285 178.381 176.117 -0.035 0.000 1.117 106 I CA 0.901 62.184 61.300 -0.028 0.000 1.404 106 I CB -0.310 37.666 38.000 -0.039 0.000 1.071 106 I HN 0.281 nan 8.210 nan 0.000 0.419 107 L N 0.224 121.425 121.223 -0.036 0.000 2.083 107 L HA -0.234 4.109 4.340 0.005 0.000 0.209 107 L C 2.147 179.039 176.870 0.037 0.000 1.083 107 L CA 1.256 56.086 54.840 -0.016 0.000 0.752 107 L CB -0.666 41.353 42.059 -0.066 0.000 0.899 107 L HN 0.266 nan 8.230 nan 0.000 0.433 108 D N -0.002 120.396 120.400 -0.003 0.000 2.144 108 D HA -0.184 4.459 4.640 0.005 0.000 0.199 108 D C 2.106 178.371 176.300 -0.059 0.000 0.984 108 D CA 1.077 55.055 54.000 -0.036 0.000 0.834 108 D CB 0.079 40.865 40.800 -0.024 0.000 0.955 108 D HN 0.357 nan 8.370 nan 0.000 0.465 109 E N -0.088 120.087 120.200 -0.042 0.000 2.106 109 E HA -0.088 4.265 4.350 0.005 0.000 0.192 109 E C 2.290 178.853 176.600 -0.063 0.000 0.984 109 E CA 0.355 56.724 56.400 -0.050 0.000 0.806 109 E CB 0.091 29.766 29.700 -0.041 0.000 0.750 109 E HN 0.295 nan 8.360 nan 0.000 0.458 110 I N 0.429 120.973 120.570 -0.044 0.000 2.202 110 I HA -0.295 3.878 4.170 0.005 0.000 0.242 110 I C 2.386 178.425 176.117 -0.130 0.000 1.091 110 I CA 1.069 62.344 61.300 -0.042 0.000 1.368 110 I CB -0.162 37.887 38.000 0.082 0.000 1.058 110 I HN 0.187 nan 8.210 nan 0.000 0.410 111 M N 0.188 119.661 119.600 -0.212 0.000 2.175 111 M HA -0.156 4.326 4.480 0.005 0.000 0.264 111 M C 2.499 178.638 176.300 -0.268 0.000 1.063 111 M CA 1.784 56.822 55.300 -0.437 0.000 1.119 111 M CB -0.461 31.684 32.600 -0.757 0.000 1.377 111 M HN 0.288 nan 8.290 nan 0.000 0.415 112 A N 0.238 122.955 122.820 -0.172 0.000 1.972 112 A HA -0.186 4.137 4.320 0.005 0.000 0.219 112 A C 2.112 179.646 177.584 -0.085 0.000 1.169 112 A CA 1.851 53.827 52.037 -0.102 0.000 0.635 112 A CB -0.430 18.523 19.000 -0.077 0.000 0.810 112 A HN 0.305 nan 8.150 nan 0.000 0.446 113 K N 0.048 120.392 120.400 -0.093 0.000 2.116 113 K HA 0.201 4.524 4.320 0.005 0.000 0.203 113 K C 1.964 178.514 176.600 -0.085 0.000 1.052 113 K CA 1.299 57.533 56.287 -0.089 0.000 0.952 113 K CB -0.514 31.936 32.500 -0.084 0.000 0.729 113 K HN 0.271 nan 8.250 nan 0.000 0.446 114 A N 1.179 123.950 122.820 -0.083 0.000 1.908 114 A HA -0.181 4.142 4.320 0.005 0.000 0.218 114 A C 1.649 179.208 177.584 -0.041 0.000 1.181 114 A CA 2.102 54.106 52.037 -0.054 0.000 0.627 114 A CB -0.741 18.220 19.000 -0.066 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.445 115 D N -0.361 120.028 120.400 -0.018 0.000 2.178 115 D HA -0.148 4.495 4.640 0.005 0.000 0.202 115 D C 1.827 178.081 176.300 -0.076 0.000 0.974 115 D CA 1.073 55.058 54.000 -0.026 0.000 0.841 115 D CB -0.460 40.359 40.800 0.032 0.000 0.953 115 D HN 0.586 nan 8.370 nan 0.000 0.478 116 N N 0.908 119.558 118.700 -0.083 0.000 2.142 116 N HA -0.150 4.593 4.740 0.005 0.000 0.186 116 N C 0.926 176.344 175.510 -0.152 0.000 1.023 116 N CA 1.012 53.998 53.050 -0.107 0.000 0.852 116 N CB 0.172 38.591 38.487 -0.114 0.000 0.998 116 N HN -0.029 nan 8.380 nan 0.000 0.424 117 D N 0.961 121.260 120.400 -0.169 0.000 2.097 117 D HA -0.126 4.517 4.640 0.005 0.000 0.195 117 D C 2.029 178.195 176.300 -0.223 0.000 0.989 117 D CA 0.471 54.308 54.000 -0.272 0.000 0.827 117 D CB -0.447 40.312 40.800 -0.068 0.000 0.966 117 D HN 0.179 nan 8.370 nan 0.000 0.456 118 L N 0.805 121.974 121.223 -0.090 0.000 2.043 118 L HA -0.169 4.174 4.340 0.005 0.000 0.212 118 L C 2.352 179.157 176.870 -0.109 0.000 1.075 118 L CA 1.521 56.295 54.840 -0.110 0.000 0.752 118 L CB -0.708 41.155 42.059 -0.327 0.000 0.891 118 L HN -0.068 nan 8.230 nan 0.000 0.432 119 S N -2.226 113.396 115.700 -0.130 0.000 2.371 119 S HA -0.185 4.288 4.470 0.005 0.000 0.224 119 S C 1.850 176.394 174.600 -0.094 0.000 1.029 119 S CA 0.875 59.010 58.200 -0.109 0.000 0.978 119 S CB -0.558 62.586 63.200 -0.095 0.000 0.833 119 S HN 0.475 nan 8.310 nan 0.000 0.466 120 Y N 2.049 122.174 120.300 -0.291 0.000 2.081 120 Y HA -0.245 4.307 4.550 0.005 0.000 0.280 120 Y C 1.779 177.521 175.900 -0.263 0.000 1.163 120 Y CA 1.431 59.325 58.100 -0.343 0.000 1.135 120 Y CB -0.792 37.335 38.460 -0.555 0.000 0.970 120 Y HN 0.254 nan 8.280 nan 0.000 0.498 121 F N -0.299 119.607 119.950 -0.073 0.000 2.075 121 F HA -0.243 4.287 4.527 0.004 0.000 0.297 121 F C 2.469 178.148 175.800 -0.201 0.000 1.113 121 F CA 1.307 59.200 58.000 -0.179 0.000 1.218 121 F CB -0.593 38.391 39.000 -0.027 0.000 0.984 121 F HN -0.006 nan 8.300 nan 0.000 0.472 122 I N 0.151 120.783 120.570 0.103 0.000 2.315 122 I HA -0.326 3.847 4.170 0.005 0.000 0.251 122 I C 2.479 178.607 176.117 0.019 0.000 1.125 122 I CA 1.773 63.149 61.300 0.127 0.000 1.392 122 I CB -0.507 37.550 38.000 0.095 0.000 1.065 122 I HN 0.223 nan 8.210 nan 0.000 0.424 123 S N -0.494 115.152 115.700 -0.091 0.000 2.501 123 S HA -0.041 4.432 4.470 0.005 0.000 0.220 123 S C 1.766 176.256 174.600 -0.184 0.000 0.997 123 S CA 0.153 58.285 58.200 -0.113 0.000 0.919 123 S CB 0.051 63.176 63.200 -0.125 0.000 0.778 123 S HN 0.375 nan 8.310 nan 0.000 0.523 124 Q N 1.518 121.142 119.800 -0.293 0.000 2.424 124 Q HA 0.234 4.577 4.340 0.005 0.000 0.204 124 Q C -0.053 175.783 176.000 -0.273 0.000 0.933 124 Q CA 0.308 55.917 55.803 -0.323 0.000 0.929 124 Q CB -0.326 28.131 28.738 -0.468 0.000 1.037 124 Q HN 0.716 nan 8.270 nan 0.000 0.511 125 N N 1.608 120.099 118.700 -0.347 0.000 3.322 125 N HA 0.038 4.781 4.740 0.005 0.000 0.290 125 N C 0.348 175.742 175.510 -0.194 0.000 1.297 125 N CA -0.307 52.415 53.050 -0.547 0.000 1.167 125 N CB 0.562 38.064 38.487 -1.642 0.000 1.434 125 N HN -0.097 nan 8.380 nan 0.000 0.526 126 K N 1.044 121.390 120.400 -0.090 0.000 4.389 126 K HA -0.298 4.025 4.320 0.005 0.000 0.336 126 K C 0.517 177.176 176.600 0.099 0.000 0.673 126 K CA 1.885 58.178 56.287 0.010 0.000 1.208 126 K CB -0.840 31.671 32.500 0.018 0.000 0.819 126 K HN 0.525 nan 8.250 nan 0.000 0.767 127 N N 0.282 119.094 118.700 0.187 0.000 2.313 127 N HA 0.030 4.773 4.740 0.005 0.000 0.207 127 N C 1.400 177.083 175.510 0.289 0.000 1.141 127 N CA 0.145 53.312 53.050 0.195 0.000 0.830 127 N CB -0.053 38.517 38.487 0.139 0.000 1.008 127 N HN 0.141 nan 8.380 nan 0.000 0.481 128 F N 1.793 121.769 119.950 0.043 0.000 2.186 128 F HA -0.028 4.502 4.527 0.005 0.000 0.299 128 F C 2.528 178.391 175.800 0.104 0.000 1.090 128 F CA 0.908 58.953 58.000 0.076 0.000 1.307 128 F CB -0.148 38.890 39.000 0.064 0.000 1.019 128 F HN 0.036 nan 8.300 nan 0.000 0.489 129 Q N 0.560 120.502 119.800 0.236 0.000 2.046 129 Q HA -0.178 4.165 4.340 0.005 0.000 0.200 129 Q C 2.113 178.222 176.000 0.183 0.000 0.975 129 Q CA 1.591 57.487 55.803 0.155 0.000 0.836 129 Q CB -0.333 28.454 28.738 0.081 0.000 0.896 129 Q HN 0.339 nan 8.270 nan 0.000 0.428 130 E N 0.511 120.793 120.200 0.137 0.000 2.058 130 E HA -0.135 4.218 4.350 0.005 0.000 0.194 130 E C 2.131 178.786 176.600 0.091 0.000 0.997 130 E CA 0.873 57.335 56.400 0.102 0.000 0.801 130 E CB -0.410 29.333 29.700 0.073 0.000 0.746 130 E HN 0.275 nan 8.360 nan 0.000 0.450 131 L N -0.099 121.170 121.223 0.077 0.000 2.083 131 L HA -0.154 4.188 4.340 0.005 0.000 0.209 131 L C 2.402 179.298 176.870 0.044 0.000 1.083 131 L CA 1.045 55.894 54.840 0.016 0.000 0.752 131 L CB -0.504 41.518 42.059 -0.062 0.000 0.899 131 L HN 0.404 nan 8.230 nan 0.000 0.433 132 W N 2.020 123.279 121.300 -0.069 0.000 2.354 132 W HA -0.210 4.453 4.660 0.005 0.000 0.315 132 W C 1.987 178.475 176.519 -0.052 0.000 1.206 132 W CA 1.765 59.074 57.345 -0.060 0.000 1.290 132 W CB -0.341 29.112 29.460 -0.010 0.000 1.152 132 W HN 0.265 nan 8.180 nan 0.000 0.489 133 D N 0.782 121.337 120.400 0.259 0.000 2.116 133 D HA -0.239 4.404 4.640 0.005 0.000 0.193 133 D C 1.857 178.126 176.300 -0.052 0.000 0.998 133 D CA 2.163 56.230 54.000 0.112 0.000 0.836 133 D CB -0.509 40.376 40.800 0.142 0.000 0.951 133 D HN 0.102 nan 8.370 nan 0.000 0.449 134 K N 1.184 121.555 120.400 -0.048 0.000 2.063 134 K HA -0.089 4.234 4.320 0.005 0.000 0.208 134 K C 1.888 178.371 176.600 -0.195 0.000 1.048 134 K CA 1.524 57.747 56.287 -0.106 0.000 0.928 134 K CB -0.480 31.970 32.500 -0.083 0.000 0.713 134 K HN 0.048 nan 8.250 nan 0.000 0.442 135 A N -0.147 122.538 122.820 -0.225 0.000 1.930 135 A HA -0.084 4.239 4.320 0.005 0.000 0.217 135 A C 2.326 179.708 177.584 -0.338 0.000 1.175 135 A CA 1.658 53.519 52.037 -0.294 0.000 0.627 135 A CB -0.661 18.152 19.000 -0.312 0.000 0.815 135 A HN 0.138 nan 8.150 nan 0.000 0.443 136 V N 0.002 119.688 119.914 -0.380 0.000 2.295 136 V HA -0.257 3.866 4.120 0.005 0.000 0.246 136 V C 2.541 178.509 176.094 -0.210 0.000 1.049 136 V CA 2.389 64.487 62.300 -0.337 0.000 1.024 136 V CB -0.542 31.088 31.823 -0.322 0.000 0.648 136 V HN 0.622 nan 8.190 nan 0.000 0.447 137 K N -0.392 119.905 120.400 -0.172 0.000 2.032 137 K HA -0.159 4.164 4.320 0.005 0.000 0.209 137 K C 2.072 178.576 176.600 -0.160 0.000 1.048 137 K CA 1.587 57.798 56.287 -0.127 0.000 0.927 137 K CB -0.206 32.235 32.500 -0.099 0.000 0.712 137 K HN 0.383 nan 8.250 nan 0.000 0.441 138 L N -0.013 121.044 121.223 -0.276 0.000 2.141 138 L HA -0.139 4.204 4.340 0.005 0.000 0.209 138 L C 2.360 179.071 176.870 -0.265 0.000 1.094 138 L CA 1.111 55.673 54.840 -0.464 0.000 0.763 138 L CB -0.563 40.961 42.059 -0.892 0.000 0.908 138 L HN 0.215 nan 8.230 nan 0.000 0.437 139 T N -0.161 114.267 114.554 -0.210 0.000 2.674 139 T HA -0.182 4.171 4.350 0.005 0.000 0.265 139 T C 1.902 176.571 174.700 -0.052 0.000 1.039 139 T CA 1.294 63.324 62.100 -0.118 0.000 1.150 139 T CB -0.102 68.669 68.868 -0.162 0.000 0.864 139 T HN 0.270 nan 8.240 nan 0.000 0.427 140 K N 0.906 121.266 120.400 -0.067 0.000 2.059 140 K HA -0.207 4.116 4.320 0.005 0.000 0.212 140 K C 2.389 178.995 176.600 0.010 0.000 1.050 140 K CA 1.722 57.990 56.287 -0.031 0.000 0.927 140 K CB -0.199 32.279 32.500 -0.036 0.000 0.714 140 K HN 0.453 nan 8.250 nan 0.000 0.447 141 E N 0.770 120.992 120.200 0.037 0.000 2.153 141 E HA -0.165 4.188 4.350 0.005 0.000 0.194 141 E C 1.902 178.591 176.600 0.147 0.000 0.988 141 E CA 0.945 57.412 56.400 0.111 0.000 0.811 141 E CB 0.053 29.878 29.700 0.208 0.000 0.746 141 E HN 0.271 nan 8.360 nan 0.000 0.466 142 M N 0.100 119.804 119.600 0.173 0.000 2.374 142 M HA -0.134 4.349 4.480 0.005 0.000 0.264 142 M C 2.240 178.573 176.300 0.055 0.000 1.067 142 M CA 1.047 56.437 55.300 0.151 0.000 1.103 142 M CB -0.085 32.603 32.600 0.146 0.000 1.402 142 M HN 0.006 nan 8.290 nan 0.000 0.444 143 K N 1.194 121.615 120.400 0.035 0.000 2.009 143 K HA -0.144 4.179 4.320 0.005 0.000 0.210 143 K C 1.743 178.348 176.600 0.009 0.000 1.049 143 K CA 1.430 57.724 56.287 0.012 0.000 0.929 143 K CB -0.089 32.414 32.500 0.005 0.000 0.714 143 K HN 0.252 nan 8.250 nan 0.000 0.440 144 I N 0.984 121.562 120.570 0.013 0.000 2.076 144 I HA -0.343 3.830 4.170 0.005 0.000 0.237 144 I C 2.314 178.425 176.117 -0.010 0.000 1.059 144 I CA 1.546 62.848 61.300 0.003 0.000 1.317 144 I CB -0.322 37.683 38.000 0.009 0.000 1.037 144 I HN 0.177 nan 8.210 nan 0.000 0.398 145 K N 0.339 120.730 120.400 -0.015 0.000 2.074 145 K HA -0.169 4.153 4.320 0.005 0.000 0.209 145 K C 1.822 178.392 176.600 -0.049 0.000 1.048 145 K CA 1.256 57.510 56.287 -0.054 0.000 0.926 145 K CB -0.112 32.322 32.500 -0.109 0.000 0.713 145 K HN 0.218 nan 8.250 nan 0.000 0.444 146 L N 1.262 122.469 121.223 -0.028 0.000 2.554 146 L HA 0.012 4.355 4.340 0.005 0.000 0.226 146 L C 0.765 177.623 176.870 -0.020 0.000 1.137 146 L CA 0.673 55.498 54.840 -0.025 0.000 0.863 146 L CB -0.895 41.157 42.059 -0.011 0.000 0.985 146 L HN 0.187 nan 8.230 nan 0.000 0.451 147 K N 1.589 121.979 120.400 -0.017 0.000 2.404 147 K HA -0.018 4.304 4.320 0.005 0.000 0.271 147 K C 0.905 177.495 176.600 -0.016 0.000 1.130 147 K CA 0.869 57.148 56.287 -0.014 0.000 1.181 147 K CB -0.142 32.351 32.500 -0.013 0.000 0.840 147 K HN 0.359 nan 8.250 nan 0.000 0.483 148 G N 3.598 112.390 108.800 -0.013 0.000 2.338 148 G HA2 -0.258 3.705 3.960 0.005 0.000 0.296 148 G HA3 -0.258 3.705 3.960 0.005 0.000 0.296 148 G C 0.238 175.128 174.900 -0.017 0.000 1.040 148 G CA 0.631 45.723 45.100 -0.014 0.000 1.004 148 G HN 0.716 nan 8.290 nan 0.000 0.509 149 Q N -0.681 119.107 119.800 -0.019 0.000 2.247 149 Q HA 0.314 4.657 4.340 0.005 0.000 0.211 149 Q C 1.297 177.286 176.000 -0.019 0.000 0.861 149 Q CA 0.043 55.832 55.803 -0.023 0.000 0.949 149 Q CB 0.229 28.950 28.738 -0.030 0.000 1.115 149 Q HN 0.413 nan 8.270 nan 0.000 0.507 150 K N 0.303 120.695 120.400 -0.014 0.000 3.540 150 K HA -0.202 4.121 4.320 0.005 0.000 0.274 150 K C -1.065 175.528 176.600 -0.011 0.000 0.890 150 K CA 0.162 56.442 56.287 -0.011 0.000 0.701 150 K CB -1.568 30.926 32.500 -0.010 0.000 1.523 150 K HN 0.248 nan 8.250 nan 0.000 0.450 151 L N 1.072 122.288 121.223 -0.011 0.000 2.367 151 L HA 0.393 4.736 4.340 0.005 0.000 0.275 151 L C -0.224 176.643 176.870 -0.005 0.000 1.129 151 L CA 0.458 55.292 54.840 -0.009 0.000 0.839 151 L CB 1.066 43.119 42.059 -0.010 0.000 1.133 151 L HN 0.389 nan 8.230 nan 0.000 0.453 152 D N 4.278 124.676 120.400 -0.003 0.000 2.584 152 D HA 0.395 5.038 4.640 0.005 0.000 0.238 152 D C -1.896 174.405 176.300 0.001 0.000 1.302 152 D CA -0.164 53.835 54.000 -0.001 0.000 0.884 152 D CB 0.274 41.073 40.800 -0.002 0.000 1.456 152 D HN 0.287 nan 8.370 nan 0.000 0.528 153 L N 1.878 123.103 121.223 0.004 0.000 2.505 153 L HA 0.552 4.895 4.340 0.005 0.000 0.259 153 L C -0.693 176.183 176.870 0.009 0.000 0.952 153 L CA -0.592 54.253 54.840 0.007 0.000 0.840 153 L CB 2.108 44.172 42.059 0.009 0.000 1.358 153 L HN 0.231 nan 8.230 nan 0.000 0.409 154 R N 1.991 122.498 120.500 0.010 0.000 2.407 154 R HA 0.767 5.110 4.340 0.005 0.000 0.303 154 R C -1.266 175.044 176.300 0.015 0.000 0.981 154 R CA -0.242 55.865 56.100 0.011 0.000 0.905 154 R CB 0.897 31.203 30.300 0.009 0.000 1.099 154 R HN 0.569 nan 8.270 nan 0.000 0.459 155 D N 0.160 120.569 120.400 0.016 0.000 3.209 155 D HA -0.013 4.630 4.640 0.005 0.000 0.261 155 D C 0.270 176.584 176.300 0.024 0.000 0.914 155 D CA 0.346 54.359 54.000 0.021 0.000 0.908 155 D CB 0.068 40.885 40.800 0.027 0.000 3.609 155 D HN 0.547 nan 8.370 nan 0.000 0.527 156 G N 0.969 109.783 108.800 0.024 0.000 2.464 156 G HA2 -0.149 3.814 3.960 0.005 0.000 0.217 156 G HA3 -0.149 3.814 3.960 0.005 0.000 0.217 156 G C 1.152 176.082 174.900 0.049 0.000 1.138 156 G CA 0.619 45.735 45.100 0.027 0.000 0.793 156 G HN 0.395 nan 8.290 nan 0.000 0.539 157 E N 0.649 120.880 120.200 0.051 0.000 2.007 157 E HA -0.145 4.208 4.350 0.005 0.000 0.203 157 E C 2.889 179.545 176.600 0.095 0.000 1.020 157 E CA 1.487 57.933 56.400 0.076 0.000 0.845 157 E CB -0.770 28.967 29.700 0.063 0.000 0.779 157 E HN 0.224 nan 8.360 nan 0.000 0.466 158 V N 1.886 121.840 119.914 0.066 0.000 2.278 158 V HA -0.335 3.788 4.120 0.005 0.000 0.251 158 V C 2.514 178.641 176.094 0.055 0.000 1.062 158 V CA 2.230 64.563 62.300 0.055 0.000 1.038 158 V CB -1.150 30.694 31.823 0.034 0.000 0.646 158 V HN 0.322 nan 8.190 nan 0.000 0.447 159 A N -0.225 122.625 122.820 0.051 0.000 1.877 159 A HA -0.217 4.105 4.320 0.005 0.000 0.216 159 A C 2.184 179.812 177.584 0.073 0.000 1.186 159 A CA 2.231 54.296 52.037 0.047 0.000 0.620 159 A CB -0.596 18.423 19.000 0.032 0.000 0.822 159 A HN 0.457 nan 8.150 nan 0.000 0.443 160 I N 0.481 121.115 120.570 0.107 0.000 2.315 160 I HA -0.188 3.985 4.170 0.005 0.000 0.248 160 I C 1.799 178.046 176.117 0.217 0.000 1.117 160 I CA 1.284 62.688 61.300 0.173 0.000 1.404 160 I CB -0.396 37.726 38.000 0.203 0.000 1.071 160 I HN 0.264 nan 8.210 nan 0.000 0.419 161 N N 0.601 119.419 118.700 0.196 0.000 2.166 161 N HA -0.188 4.555 4.740 0.005 0.000 0.186 161 N C 1.887 177.374 175.510 -0.038 0.000 1.019 161 N CA 0.847 53.953 53.050 0.095 0.000 0.856 161 N CB -0.306 38.249 38.487 0.113 0.000 0.993 161 N HN 0.254 nan 8.380 nan 0.000 0.426 162 K N 1.314 121.719 120.400 0.008 0.000 2.032 162 K HA -0.035 4.287 4.320 0.005 0.000 0.209 162 K C 2.050 178.646 176.600 -0.008 0.000 1.048 162 K CA 0.575 56.852 56.287 -0.018 0.000 0.927 162 K CB -0.623 31.883 32.500 0.010 0.000 0.712 162 K HN -0.002 nan 8.250 nan 0.000 0.441 163 V N 1.655 121.616 119.914 0.079 0.000 2.332 163 V HA -0.233 3.890 4.120 0.005 0.000 0.248 163 V C 2.649 178.830 176.094 0.144 0.000 1.055 163 V CA 1.640 64.070 62.300 0.216 0.000 1.038 163 V CB -0.494 31.439 31.823 0.183 0.000 0.651 163 V HN 0.246 nan 8.190 nan 0.000 0.450 164 R N 0.527 120.983 120.500 -0.074 0.000 2.073 164 R HA -0.177 4.166 4.340 0.005 0.000 0.234 164 R C 2.339 178.464 176.300 -0.291 0.000 1.134 164 R CA 2.133 58.040 56.100 -0.321 0.000 0.952 164 R CB -0.713 29.003 30.300 -0.973 0.000 0.850 164 R HN 0.746 nan 8.270 nan 0.000 0.433 165 E N -0.009 120.030 120.200 -0.268 0.000 2.204 165 E HA -0.156 4.197 4.350 0.005 0.000 0.195 165 E C 1.822 178.268 176.600 -0.257 0.000 0.990 165 E CA 1.094 57.354 56.400 -0.233 0.000 0.821 165 E CB 0.023 29.616 29.700 -0.179 0.000 0.750 165 E HN 0.355 nan 8.360 nan 0.000 0.477 166 L N -1.032 119.989 121.223 -0.335 0.000 2.253 166 L HA 0.091 4.434 4.340 0.005 0.000 0.205 166 L C 0.866 177.239 176.870 -0.827 0.000 1.078 166 L CA 0.249 54.694 54.840 -0.659 0.000 0.805 166 L CB 0.184 41.645 42.059 -0.995 0.000 0.963 166 L HN 0.086 nan 8.230 nan 0.000 0.459 167 F N -0.764 119.132 119.950 -0.090 0.000 2.805 167 F HA 0.360 4.890 4.527 0.004 0.000 0.317 167 F C 1.848 177.598 175.800 -0.083 0.000 1.146 167 F CA -0.412 57.544 58.000 -0.073 0.000 1.265 167 F CB -0.441 38.527 39.000 -0.054 0.000 0.992 167 F HN -0.139 nan 8.300 nan 0.000 0.511 168 G N 0.002 108.785 108.800 -0.029 0.000 2.549 168 G HA2 -0.320 3.643 3.960 0.005 0.000 0.222 168 G HA3 -0.320 3.643 3.960 0.005 0.000 0.222 168 G C 1.812 176.704 174.900 -0.015 0.000 1.100 168 G CA 1.611 46.670 45.100 -0.069 0.000 0.739 168 G HN 0.439 nan 8.290 nan 0.000 0.577 169 S N -0.508 115.199 115.700 0.011 0.000 2.548 169 S HA 0.050 4.522 4.470 0.005 0.000 0.215 169 S C 0.772 175.394 174.600 0.037 0.000 0.976 169 S CA -0.131 58.078 58.200 0.014 0.000 0.908 169 S CB -0.201 63.001 63.200 0.002 0.000 0.781 169 S HN 0.449 nan 8.310 nan 0.000 0.519 170 D N 1.768 122.213 120.400 0.073 0.000 2.425 170 D HA 0.019 4.662 4.640 0.005 0.000 0.247 170 D C 1.020 177.343 176.300 0.038 0.000 1.147 170 D CA 0.105 54.141 54.000 0.059 0.000 0.879 170 D CB 0.917 41.758 40.800 0.068 0.000 1.179 170 D HN 0.204 nan 8.370 nan 0.000 0.456 171 K N 3.622 124.035 120.400 0.021 0.000 2.074 171 K HA -0.224 4.099 4.320 0.005 0.000 0.209 171 K C 1.415 178.033 176.600 0.030 0.000 1.048 171 K CA 1.553 57.850 56.287 0.018 0.000 0.926 171 K CB 0.071 32.575 32.500 0.007 0.000 0.713 171 K HN 0.492 nan 8.250 nan 0.000 0.444 172 N N -0.067 118.645 118.700 0.021 0.000 2.135 172 N HA -0.140 4.603 4.740 0.005 0.000 0.186 172 N C 1.646 177.192 175.510 0.060 0.000 1.027 172 N CA 1.113 54.179 53.050 0.027 0.000 0.849 172 N CB 0.021 38.504 38.487 -0.007 0.000 1.002 172 N HN 0.097 nan 8.380 nan 0.000 0.425 173 V N 0.377 120.325 119.914 0.057 0.000 2.970 173 V HA -0.075 4.048 4.120 0.005 0.000 0.260 173 V C 1.726 177.933 176.094 0.189 0.000 1.100 173 V CA 1.433 63.801 62.300 0.113 0.000 1.122 173 V CB -0.343 31.537 31.823 0.095 0.000 0.721 173 V HN 0.188 nan 8.190 nan 0.000 0.483 174 K N 0.083 120.572 120.400 0.147 0.000 1.984 174 K HA -0.137 4.186 4.320 0.005 0.000 0.209 174 K C 2.238 178.990 176.600 0.254 0.000 1.046 174 K CA 2.067 58.460 56.287 0.176 0.000 0.934 174 K CB -0.211 32.340 32.500 0.084 0.000 0.717 174 K HN 0.610 nan 8.250 nan 0.000 0.438 175 E N 0.942 121.254 120.200 0.187 0.000 2.085 175 E HA -0.225 4.128 4.350 0.005 0.000 0.194 175 E C 2.066 178.850 176.600 0.307 0.000 0.994 175 E CA 1.092 57.630 56.400 0.231 0.000 0.801 175 E CB -0.095 29.682 29.700 0.127 0.000 0.743 175 E HN 0.213 nan 8.360 nan 0.000 0.453 176 L N 0.414 121.788 121.223 0.251 0.000 2.046 176 L HA -0.165 4.178 4.340 0.005 0.000 0.208 176 L C 2.245 179.288 176.870 0.287 0.000 1.077 176 L CA 1.381 56.372 54.840 0.252 0.000 0.747 176 L CB -0.225 41.950 42.059 0.194 0.000 0.896 176 L HN 0.345 nan 8.230 nan 0.000 0.432 177 W N 0.085 121.480 121.300 0.157 0.000 2.388 177 W HA -0.242 4.421 4.660 0.004 0.000 0.294 177 W C 2.310 178.939 176.519 0.183 0.000 1.212 177 W CA 1.591 59.018 57.345 0.137 0.000 1.271 177 W CB -0.555 28.977 29.460 0.120 0.000 1.126 177 W HN 0.533 nan 8.180 nan 0.000 0.535 178 W N 0.807 122.206 121.300 0.165 0.000 2.380 178 W HA -0.297 4.366 4.660 0.005 0.000 0.317 178 W C 2.253 178.781 176.519 0.015 0.000 1.196 178 W CA 1.474 58.866 57.345 0.078 0.000 1.307 178 W CB -1.532 28.005 29.460 0.128 0.000 1.157 178 W HN -0.135 nan 8.180 nan 0.000 0.483 179 F N 2.203 122.108 119.950 -0.075 0.000 2.202 179 F HA -0.163 4.366 4.527 0.005 0.000 0.301 179 F C 2.839 178.473 175.800 -0.276 0.000 1.082 179 F CA 2.426 60.287 58.000 -0.231 0.000 1.313 179 F CB -0.850 38.137 39.000 -0.021 0.000 1.024 179 F HN -0.115 nan 8.300 nan 0.000 0.495 180 R N 0.232 120.581 120.500 -0.251 0.000 2.062 180 R HA -0.161 4.182 4.340 0.005 0.000 0.231 180 R C 2.609 178.586 176.300 -0.538 0.000 1.136 180 R CA 1.962 57.816 56.100 -0.410 0.000 0.948 180 R CB -0.659 29.418 30.300 -0.373 0.000 0.845 180 R HN 0.414 nan 8.270 nan 0.000 0.430 181 S N 0.724 116.056 115.700 -0.613 0.000 2.374 181 S HA -0.153 4.319 4.470 0.005 0.000 0.227 181 S C 2.002 176.255 174.600 -0.578 0.000 1.037 181 S CA 1.140 58.990 58.200 -0.583 0.000 1.024 181 S CB -0.426 62.468 63.200 -0.510 0.000 0.861 181 S HN 0.233 nan 8.310 nan 0.000 0.456 182 L N 1.518 122.302 121.223 -0.732 0.000 2.027 182 L HA 0.146 4.489 4.340 0.005 0.000 0.206 182 L C 2.651 179.114 176.870 -0.679 0.000 1.074 182 L CA 1.307 55.596 54.840 -0.919 0.000 0.745 182 L CB -1.645 39.815 42.059 -0.998 0.000 0.898 182 L HN 0.362 nan 8.230 nan 0.000 0.433 183 L N -1.366 119.490 121.223 -0.613 0.000 1.990 183 L HA -0.258 4.085 4.340 0.005 0.000 0.213 183 L C 2.526 179.242 176.870 -0.256 0.000 1.072 183 L CA 0.983 55.557 54.840 -0.444 0.000 0.755 183 L CB -0.630 41.090 42.059 -0.564 0.000 0.889 183 L HN 0.069 nan 8.230 nan 0.000 0.432 184 V N 0.071 119.834 119.914 -0.252 0.000 2.332 184 V HA -0.343 3.780 4.120 0.005 0.000 0.248 184 V C 2.555 178.685 176.094 0.059 0.000 1.055 184 V CA 2.183 64.440 62.300 -0.073 0.000 1.038 184 V CB -0.635 31.133 31.823 -0.091 0.000 0.651 184 V HN 0.490 nan 8.190 nan 0.000 0.450 185 K N 0.424 120.761 120.400 -0.106 0.000 2.057 185 K HA -0.156 4.167 4.320 0.005 0.000 0.207 185 K C 2.139 178.819 176.600 0.133 0.000 1.049 185 K CA 1.789 58.047 56.287 -0.049 0.000 0.931 185 K CB -0.618 31.710 32.500 -0.286 0.000 0.714 185 K HN 0.473 nan 8.250 nan 0.000 0.440 186 G N 0.725 109.606 108.800 0.135 0.000 2.408 186 G HA2 -0.214 3.749 3.960 0.005 0.000 0.217 186 G HA3 -0.214 3.749 3.960 0.005 0.000 0.217 186 G C 1.450 176.400 174.900 0.082 0.000 1.150 186 G CA 0.930 46.182 45.100 0.253 0.000 0.776 186 G HN 0.341 nan 8.290 nan 0.000 0.542 187 V N -1.989 117.943 119.914 0.030 0.000 2.951 187 V HA 0.112 4.235 4.120 0.005 0.000 0.255 187 V C 2.167 178.241 176.094 -0.034 0.000 1.088 187 V CA 1.023 63.302 62.300 -0.035 0.000 1.109 187 V CB -0.618 31.139 31.823 -0.110 0.000 0.724 187 V HN 0.349 nan 8.190 nan 0.000 0.471 188 Y N 1.184 121.484 120.300 0.001 0.000 2.220 188 Y HA 0.022 4.574 4.550 0.005 0.000 0.291 188 Y C 2.334 178.264 175.900 0.049 0.000 1.129 188 Y CA 2.230 60.340 58.100 0.017 0.000 1.161 188 Y CB -0.166 38.294 38.460 0.000 0.000 0.997 188 Y HN 0.474 nan 8.280 nan 0.000 0.522 189 L N -1.288 120.072 121.223 0.229 0.000 2.072 189 L HA -0.042 4.301 4.340 0.005 0.000 0.205 189 L C 1.872 178.849 176.870 0.180 0.000 1.079 189 L CA 1.563 56.526 54.840 0.205 0.000 0.752 189 L CB -1.288 40.907 42.059 0.228 0.000 0.906 189 L HN 0.108 nan 8.230 nan 0.000 0.436 190 I N 0.206 120.826 120.570 0.083 0.000 2.361 190 I HA -0.250 3.922 4.170 0.005 0.000 0.251 190 I C 2.783 178.951 176.117 0.086 0.000 1.133 190 I CA 1.584 62.893 61.300 0.016 0.000 1.413 190 I CB -0.310 37.642 38.000 -0.080 0.000 1.073 190 I HN 0.452 nan 8.210 nan 0.000 0.424 191 K N 1.187 121.641 120.400 0.091 0.000 2.026 191 K HA -0.201 4.121 4.320 0.005 0.000 0.208 191 K C 2.295 178.972 176.600 0.129 0.000 1.048 191 K CA 1.385 57.734 56.287 0.102 0.000 0.929 191 K CB -0.063 32.451 32.500 0.023 0.000 0.713 191 K HN 0.195 nan 8.250 nan 0.000 0.439 192 R N -0.539 120.044 120.500 0.138 0.000 2.083 192 R HA -0.197 4.146 4.340 0.005 0.000 0.237 192 R C 2.420 178.789 176.300 0.115 0.000 1.137 192 R CA 1.898 58.072 56.100 0.124 0.000 0.951 192 R CB -0.720 29.659 30.300 0.131 0.000 0.851 192 R HN 0.326 nan 8.270 nan 0.000 0.434 193 Y N 0.603 120.901 120.300 -0.003 0.000 2.069 193 Y HA -0.315 4.238 4.550 0.005 0.000 0.278 193 Y C 1.525 177.387 175.900 -0.063 0.000 1.175 193 Y CA 1.713 59.765 58.100 -0.079 0.000 1.134 193 Y CB -0.593 37.789 38.460 -0.131 0.000 0.965 193 Y HN 0.112 nan 8.280 nan 0.000 0.498 194 Y N 0.305 120.648 120.300 0.072 0.000 2.553 194 Y HA -0.006 4.546 4.550 0.005 0.000 0.303 194 Y C 1.112 176.977 175.900 -0.057 0.000 1.194 194 Y CA 0.165 58.235 58.100 -0.050 0.000 1.305 194 Y CB -0.041 38.455 38.460 0.059 0.000 1.045 194 Y HN 0.274 nan 8.280 nan 0.000 0.514 195 E N 0.088 120.337 120.200 0.082 0.000 2.569 195 E HA 0.206 4.559 4.350 0.005 0.000 0.205 195 E C 0.363 176.962 176.600 -0.003 0.000 1.006 195 E CA -0.140 56.288 56.400 0.045 0.000 0.985 195 E CB 0.598 30.330 29.700 0.053 0.000 1.060 195 E HN 0.412 nan 8.360 nan 0.000 0.460 196 G N 1.891 110.659 108.800 -0.052 0.000 3.341 196 G HA2 -0.225 3.738 3.960 0.005 0.000 0.374 196 G HA3 -0.225 3.738 3.960 0.005 0.000 0.374 196 G C -0.312 174.543 174.900 -0.074 0.000 0.885 196 G CA 0.230 45.278 45.100 -0.086 0.000 0.740 196 G HN 0.314 nan 8.290 nan 0.000 0.390 197 D N 1.361 121.694 120.400 -0.110 0.000 2.293 197 D HA 0.115 4.758 4.640 0.005 0.000 0.087 197 D C 1.367 177.622 176.300 -0.075 0.000 1.480 197 D CA 0.670 54.632 54.000 -0.064 0.000 1.256 197 D CB -0.280 40.507 40.800 -0.022 0.000 2.592 197 D HN 1.324 nan 8.370 nan 0.000 0.209 198 I N 1.689 122.214 120.570 -0.075 0.000 7.332 198 I HA -0.373 3.800 4.170 0.005 0.000 0.126 198 I C 0.627 176.669 176.117 -0.125 0.000 1.526 198 I CA 2.485 63.725 61.300 -0.101 0.000 2.393 198 I CB -0.062 37.896 38.000 -0.069 0.000 3.049 198 I HN 0.693 nan 8.210 nan 0.000 0.265 199 E N -1.067 119.042 120.200 -0.152 0.000 4.071 199 E HA -0.262 4.091 4.350 0.005 0.000 0.355 199 E C 0.782 177.296 176.600 -0.144 0.000 0.653 199 E CA 1.548 57.879 56.400 -0.116 0.000 1.298 199 E CB -1.475 28.183 29.700 -0.070 0.000 1.712 199 E HN 0.503 nan 8.360 nan 0.000 0.416 200 L N 0.121 121.207 121.223 -0.228 0.000 2.217 200 L HA 0.188 4.531 4.340 0.005 0.000 0.211 200 L C 2.422 179.136 176.870 -0.261 0.000 1.107 200 L CA 1.801 56.504 54.840 -0.227 0.000 0.783 200 L CB -0.869 41.031 42.059 -0.264 0.000 0.919 200 L HN 0.382 nan 8.230 nan 0.000 0.442 201 A N -1.040 121.533 122.820 -0.412 0.000 2.245 201 A HA -0.158 4.165 4.320 0.005 0.000 0.217 201 A C 1.594 179.142 177.584 -0.061 0.000 1.171 201 A CA 1.820 53.722 52.037 -0.225 0.000 0.688 201 A CB -1.007 17.870 19.000 -0.204 0.000 0.781 201 A HN 0.483 nan 8.150 nan 0.000 0.479 202 T N -6.177 108.341 114.554 -0.060 0.000 3.487 202 T HA 0.300 4.653 4.350 0.005 0.000 0.287 202 T C 0.531 175.230 174.700 -0.002 0.000 1.004 202 T CA 0.426 62.516 62.100 -0.017 0.000 0.977 202 T CB 0.140 68.995 68.868 -0.022 0.000 1.180 202 T HN 0.031 nan 8.240 nan 0.000 0.490 203 T N 2.012 116.573 114.554 0.012 0.000 3.037 203 T HA 0.354 4.707 4.350 0.005 0.000 0.251 203 T C 0.588 175.320 174.700 0.054 0.000 1.079 203 T CA 0.601 62.718 62.100 0.028 0.000 1.067 203 T CB 0.077 68.966 68.868 0.037 0.000 0.948 203 T HN 0.811 nan 8.240 nan 0.000 0.496 204 S N -0.511 115.232 115.700 0.072 0.000 2.686 204 S HA 0.199 4.672 4.470 0.005 0.000 0.273 204 S C -0.707 173.958 174.600 0.108 0.000 1.060 204 S CA -0.843 57.414 58.200 0.095 0.000 0.845 204 S CB 0.604 63.880 63.200 0.127 0.000 1.086 204 S HN -0.086 nan 8.310 nan 0.000 0.461 205 D N 0.228 120.698 120.400 0.117 0.000 2.218 205 D HA -0.017 4.626 4.640 0.005 0.000 0.204 205 D C 1.371 177.757 176.300 0.142 0.000 0.976 205 D CA 1.204 55.273 54.000 0.114 0.000 0.853 205 D CB -0.223 40.647 40.800 0.116 0.000 0.939 205 D HN 0.439 nan 8.370 nan 0.000 0.481 206 F N 2.109 122.069 119.950 0.016 0.000 2.084 206 F HA -0.071 4.459 4.527 0.005 0.000 0.296 206 F C 2.333 178.139 175.800 0.011 0.000 1.111 206 F CA 1.349 59.343 58.000 -0.010 0.000 1.224 206 F CB -0.444 38.526 39.000 -0.050 0.000 0.991 206 F HN -0.085 nan 8.300 nan 0.000 0.471 207 A N 0.186 123.030 122.820 0.040 0.000 1.933 207 A HA -0.223 4.100 4.320 0.005 0.000 0.218 207 A C 2.355 180.018 177.584 0.133 0.000 1.175 207 A CA 1.811 53.887 52.037 0.065 0.000 0.628 207 A CB -0.865 18.265 19.000 0.216 0.000 0.814 207 A HN 0.464 nan 8.150 nan 0.000 0.444 208 K N -0.289 120.153 120.400 0.069 0.000 2.057 208 K HA -0.083 4.240 4.320 0.005 0.000 0.207 208 K C 2.119 178.723 176.600 0.006 0.000 1.049 208 K CA 1.213 57.536 56.287 0.060 0.000 0.931 208 K CB -0.304 32.220 32.500 0.040 0.000 0.714 208 K HN 0.369 nan 8.250 nan 0.000 0.440 209 A N 0.586 123.366 122.820 -0.067 0.000 1.969 209 A HA -0.061 4.262 4.320 0.005 0.000 0.218 209 A C 2.138 179.585 177.584 -0.228 0.000 1.169 209 A CA 1.115 53.084 52.037 -0.113 0.000 0.635 209 A CB -0.309 18.636 19.000 -0.091 0.000 0.810 209 A HN 0.183 nan 8.150 nan 0.000 0.445 210 V N -1.723 117.951 119.914 -0.400 0.000 2.548 210 V HA -0.127 3.996 4.120 0.005 0.000 0.249 210 V C 1.748 177.481 176.094 -0.602 0.000 1.055 210 V CA 1.521 63.453 62.300 -0.613 0.000 1.065 210 V CB -0.677 30.582 31.823 -0.940 0.000 0.681 210 V HN 0.604 nan 8.190 nan 0.000 0.462 211 F N -0.767 119.036 119.950 -0.246 0.000 2.695 211 F HA 0.293 4.823 4.527 0.005 0.000 0.303 211 F C 1.303 177.021 175.800 -0.136 0.000 1.091 211 F CA -0.149 57.727 58.000 -0.207 0.000 1.300 211 F CB 0.271 39.153 39.000 -0.197 0.000 1.071 211 F HN 0.134 nan 8.300 nan 0.000 0.578 212 E N 0.000 120.211 120.200 0.019 0.000 2.725 212 E HA 0.000 4.353 4.350 0.005 0.000 0.291 212 E CA 0.000 56.405 56.400 0.008 0.000 0.976 212 E CB 0.000 29.703 29.700 0.006 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440