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 3a7k_1_A DATA FIRST_RESID 19 DATA SEQUENCE VTQRELFEFV LNDPLLASSL YINIALAGLS ILLFVFMTRG LDDPRAKLIA DATA SEQUENCE VSTILVPVVS IASYTGLASG LTISVLEMPA GHFAEGSSVM LGGEEVDGVV DATA SEQUENCE TMWGRYLTWA LSTPMILLAL GLLAGSNATK LFTAITFDIA MCVTGLAAAL DATA SEQUENCE TTSSHLMRWF WYAISCACFI VVLYILLVEW AQDAKAAGTA DIFSTLKLLT DATA SEQUENCE VVMWLGYPIV WALGVEGVAV LPVGYTSWAY SALDIVAKYI FAFLLLNYLT DATA SEQUENCE SNEGVVSGS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.099 176.094 0.008 0.000 1.182 19 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 19 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 20 T N 2.769 117.333 114.554 0.016 0.000 2.828 20 T HA 0.236 4.587 4.350 0.002 0.000 0.290 20 T C 1.042 175.763 174.700 0.035 0.000 1.019 20 T CA 0.534 62.648 62.100 0.023 0.000 1.031 20 T CB 1.813 70.695 68.868 0.023 0.000 1.001 20 T HN 0.890 nan 8.240 nan 0.000 0.531 21 Q N 0.580 120.399 119.800 0.032 0.000 2.084 21 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 21 Q C 2.480 178.532 176.000 0.086 0.000 0.978 21 Q CA 1.613 57.442 55.803 0.042 0.000 0.844 21 Q CB -0.034 28.711 28.738 0.012 0.000 0.898 21 Q HN 0.612 nan 8.270 nan 0.000 0.426 22 R N 0.105 120.645 120.500 0.067 0.000 2.083 22 R HA -0.181 4.160 4.340 0.002 0.000 0.237 22 R C 1.795 178.213 176.300 0.197 0.000 1.137 22 R CA 1.924 58.096 56.100 0.120 0.000 0.951 22 R CB -0.575 29.762 30.300 0.063 0.000 0.851 22 R HN 0.246 nan 8.270 nan 0.000 0.434 23 E N 0.588 120.865 120.200 0.128 0.000 2.097 23 E HA -0.185 4.166 4.350 0.002 0.000 0.196 23 E C 1.933 178.632 176.600 0.164 0.000 1.000 23 E CA 1.359 57.835 56.400 0.126 0.000 0.804 23 E CB -0.090 29.653 29.700 0.072 0.000 0.740 23 E HN 0.179 nan 8.360 nan 0.000 0.454 24 L N -0.158 121.148 121.223 0.138 0.000 2.056 24 L HA -0.124 4.217 4.340 0.002 0.000 0.207 24 L C 2.119 179.124 176.870 0.225 0.000 1.078 24 L CA 1.468 56.393 54.840 0.141 0.000 0.749 24 L CB -0.804 41.293 42.059 0.064 0.000 0.901 24 L HN 0.156 nan 8.230 nan 0.000 0.433 25 F N 0.540 120.533 119.950 0.071 0.000 2.171 25 F HA -0.206 4.322 4.527 0.002 0.000 0.300 25 F C 2.285 178.144 175.800 0.098 0.000 1.090 25 F CA 1.594 59.637 58.000 0.072 0.000 1.293 25 F CB 0.002 39.031 39.000 0.049 0.000 1.013 25 F HN 0.187 nan 8.300 nan 0.000 0.486 26 E N -0.733 119.556 120.200 0.149 0.000 2.299 26 E HA -0.120 4.231 4.350 0.002 0.000 0.193 26 E C 1.879 178.491 176.600 0.020 0.000 0.998 26 E CA 0.679 57.090 56.400 0.019 0.000 0.851 26 E CB -0.288 29.495 29.700 0.138 0.000 0.795 26 E HN 0.563 nan 8.360 nan 0.000 0.492 27 F N 1.045 120.976 119.950 -0.033 0.000 2.146 27 F HA -0.205 4.323 4.527 0.002 0.000 0.298 27 F C 1.984 177.750 175.800 -0.057 0.000 1.096 27 F CA 0.975 58.957 58.000 -0.029 0.000 1.275 27 F CB -0.128 38.866 39.000 -0.010 0.000 1.008 27 F HN -0.216 nan 8.300 nan 0.000 0.480 28 V N 1.496 121.400 119.914 -0.018 0.000 2.233 28 V HA -0.256 3.865 4.120 0.002 0.000 0.247 28 V C 1.470 177.442 176.094 -0.203 0.000 1.050 28 V CA 1.356 63.581 62.300 -0.125 0.000 1.010 28 V CB -0.747 31.037 31.823 -0.066 0.000 0.637 28 V HN 0.121 nan 8.190 nan 0.000 0.444 29 L N 1.255 122.343 121.223 -0.224 0.000 2.461 29 L HA 0.187 4.528 4.340 0.002 0.000 0.272 29 L C 1.142 177.892 176.870 -0.200 0.000 1.197 29 L CA 0.282 54.992 54.840 -0.217 0.000 0.836 29 L CB -0.059 41.813 42.059 -0.312 0.000 1.105 29 L HN 0.431 nan 8.230 nan 0.000 0.477 30 N N 0.465 119.067 118.700 -0.163 0.000 2.979 30 N HA -0.179 4.562 4.740 0.002 0.000 0.234 30 N C -0.396 174.998 175.510 -0.193 0.000 0.938 30 N CA 1.108 54.070 53.050 -0.147 0.000 0.961 30 N CB -0.913 37.499 38.487 -0.125 0.000 1.089 30 N HN 0.752 nan 8.380 nan 0.000 0.576 31 D N -0.577 119.690 120.400 -0.222 0.000 2.517 31 D HA 0.320 4.961 4.640 0.002 0.000 0.263 31 D C -1.856 174.360 176.300 -0.142 0.000 1.233 31 D CA -1.629 52.224 54.000 -0.245 0.000 0.849 31 D CB 1.030 41.552 40.800 -0.464 0.000 1.261 31 D HN -0.113 nan 8.370 nan 0.000 0.516 32 P HA -0.212 nan 4.420 nan 0.000 0.219 32 P C 1.884 179.205 177.300 0.035 0.000 1.158 32 P CA 0.944 64.028 63.100 -0.026 0.000 0.895 32 P CB 0.472 32.156 31.700 -0.027 0.000 0.792 33 L N -1.744 119.488 121.223 0.015 0.000 1.955 33 L HA -0.213 4.128 4.340 0.002 0.000 0.213 33 L C 2.367 179.303 176.870 0.111 0.000 1.072 33 L CA 1.543 56.448 54.840 0.109 0.000 0.755 33 L CB -1.063 40.952 42.059 -0.074 0.000 0.888 33 L HN 0.006 nan 8.230 nan 0.000 0.432 34 L N 0.011 121.216 121.223 -0.031 0.000 1.989 34 L HA -0.213 4.128 4.340 0.002 0.000 0.211 34 L C 2.634 179.441 176.870 -0.105 0.000 1.071 34 L CA 2.241 57.029 54.840 -0.087 0.000 0.749 34 L CB -1.016 40.989 42.059 -0.090 0.000 0.890 34 L HN 0.260 nan 8.230 nan 0.000 0.431 35 A N -1.090 121.704 122.820 -0.043 0.000 1.908 35 A HA -0.242 4.079 4.320 0.002 0.000 0.218 35 A C 2.453 180.105 177.584 0.113 0.000 1.181 35 A CA 2.402 54.481 52.037 0.070 0.000 0.627 35 A CB -1.123 17.930 19.000 0.087 0.000 0.818 35 A HN 0.672 nan 8.150 nan 0.000 0.445 36 S N 0.449 116.203 115.700 0.090 0.000 2.383 36 S HA -0.170 4.301 4.470 0.002 0.000 0.227 36 S C 2.085 176.573 174.600 -0.186 0.000 1.026 36 S CA 1.649 59.934 58.200 0.142 0.000 0.981 36 S CB -0.955 62.470 63.200 0.376 0.000 0.818 36 S HN 0.981 nan 8.310 nan 0.000 0.472 37 S N 1.285 116.573 115.700 -0.687 0.000 2.419 37 S HA 0.041 4.512 4.470 0.002 0.000 0.233 37 S C 1.637 175.811 174.600 -0.710 0.000 1.016 37 S CA 0.737 58.038 58.200 -1.500 0.000 0.974 37 S CB -0.476 61.857 63.200 -1.445 0.000 0.786 37 S HN 0.332 nan 8.310 nan 0.000 0.492 38 L N -0.078 120.903 121.223 -0.405 0.000 2.185 38 L HA 0.369 4.710 4.340 0.002 0.000 0.198 38 L C 2.309 178.962 176.870 -0.362 0.000 1.079 38 L CA 1.314 55.980 54.840 -0.289 0.000 0.780 38 L CB -1.360 40.496 42.059 -0.338 0.000 0.955 38 L HN 0.245 nan 8.230 nan 0.000 0.462 39 Y N -0.890 119.322 120.300 -0.146 0.000 2.274 39 Y HA -0.202 4.349 4.550 0.002 0.000 0.290 39 Y C 2.442 178.255 175.900 -0.144 0.000 1.145 39 Y CA 0.662 58.695 58.100 -0.113 0.000 1.203 39 Y CB -0.237 38.176 38.460 -0.078 0.000 0.984 39 Y HN 0.071 nan 8.280 nan 0.000 0.533 40 I N 0.378 120.925 120.570 -0.038 0.000 2.208 40 I HA -0.329 3.842 4.170 0.002 0.000 0.245 40 I C 1.584 177.602 176.117 -0.164 0.000 1.097 40 I CA 1.678 62.947 61.300 -0.052 0.000 1.363 40 I CB -1.200 36.816 38.000 0.026 0.000 1.051 40 I HN 0.393 nan 8.210 nan 0.000 0.413 41 N N 0.340 118.813 118.700 -0.379 0.000 2.457 41 N HA 0.005 4.746 4.740 0.002 0.000 0.180 41 N C 1.951 177.231 175.510 -0.384 0.000 1.050 41 N CA 0.296 53.048 53.050 -0.496 0.000 0.906 41 N CB 0.236 38.047 38.487 -1.126 0.000 0.968 41 N HN 0.287 nan 8.380 nan 0.000 0.445 42 I N 0.980 121.390 120.570 -0.267 0.000 2.315 42 I HA -0.219 3.951 4.170 0.002 0.000 0.248 42 I C 2.401 178.458 176.117 -0.100 0.000 1.117 42 I CA 0.692 61.937 61.300 -0.091 0.000 1.404 42 I CB -0.134 37.856 38.000 -0.018 0.000 1.071 42 I HN 0.152 nan 8.210 nan 0.000 0.419 43 A N 0.685 123.440 122.820 -0.109 0.000 1.874 43 A HA -0.069 4.252 4.320 0.002 0.000 0.214 43 A C 2.250 179.717 177.584 -0.195 0.000 1.189 43 A CA 0.980 52.950 52.037 -0.112 0.000 0.615 43 A CB -0.711 18.247 19.000 -0.070 0.000 0.830 43 A HN 0.326 nan 8.150 nan 0.000 0.443 44 L N -0.613 120.462 121.223 -0.246 0.000 2.083 44 L HA -0.194 4.147 4.340 0.002 0.000 0.209 44 L C 3.070 179.528 176.870 -0.687 0.000 1.083 44 L CA 0.996 55.602 54.840 -0.390 0.000 0.752 44 L CB -0.523 41.358 42.059 -0.296 0.000 0.899 44 L HN 0.459 nan 8.230 nan 0.000 0.433 45 A N 0.307 122.742 122.820 -0.641 0.000 1.873 45 A HA -0.102 4.219 4.320 0.002 0.000 0.215 45 A C 2.413 179.809 177.584 -0.314 0.000 1.186 45 A CA 1.658 53.367 52.037 -0.547 0.000 0.616 45 A CB -1.233 17.694 19.000 -0.122 0.000 0.823 45 A HN 0.420 nan 8.150 nan 0.000 0.442 46 G N -0.097 108.573 108.800 -0.218 0.000 2.421 46 G HA2 -0.185 3.776 3.960 0.002 0.000 0.216 46 G HA3 -0.185 3.776 3.960 0.002 0.000 0.216 46 G C 1.560 176.335 174.900 -0.208 0.000 1.171 46 G CA 1.086 46.091 45.100 -0.157 0.000 0.775 46 G HN 0.423 nan 8.290 nan 0.000 0.543 47 L N 0.753 121.824 121.223 -0.254 0.000 2.083 47 L HA -0.085 4.256 4.340 0.002 0.000 0.209 47 L C 3.193 179.820 176.870 -0.405 0.000 1.083 47 L CA 1.118 55.793 54.840 -0.276 0.000 0.752 47 L CB -0.313 41.593 42.059 -0.255 0.000 0.899 47 L HN 0.176 nan 8.230 nan 0.000 0.433 48 S N 0.060 115.438 115.700 -0.536 0.000 2.368 48 S HA -0.126 4.345 4.470 0.002 0.000 0.225 48 S C 1.958 175.991 174.600 -0.945 0.000 1.030 48 S CA 1.200 58.852 58.200 -0.912 0.000 0.999 48 S CB -0.232 62.530 63.200 -0.729 0.000 0.844 48 S HN 0.280 nan 8.310 nan 0.000 0.459 49 I N 1.481 121.812 120.570 -0.397 0.000 2.127 49 I HA -0.219 3.952 4.170 0.002 0.000 0.241 49 I C 2.116 178.171 176.117 -0.103 0.000 1.075 49 I CA 1.195 62.416 61.300 -0.132 0.000 1.334 49 I CB -0.468 37.513 38.000 -0.031 0.000 1.040 49 I HN 0.236 nan 8.210 nan 0.000 0.405 50 L N -0.111 121.030 121.223 -0.138 0.000 2.012 50 L HA -0.251 4.090 4.340 0.002 0.000 0.210 50 L C 2.636 179.487 176.870 -0.032 0.000 1.073 50 L CA 1.125 55.922 54.840 -0.070 0.000 0.748 50 L CB -0.732 41.264 42.059 -0.104 0.000 0.891 50 L HN 0.297 nan 8.230 nan 0.000 0.431 51 L N -0.543 120.582 121.223 -0.164 0.000 2.042 51 L HA -0.226 4.115 4.340 0.002 0.000 0.210 51 L C 2.354 179.347 176.870 0.205 0.000 1.076 51 L CA 1.926 56.733 54.840 -0.055 0.000 0.749 51 L CB -0.619 41.263 42.059 -0.295 0.000 0.893 51 L HN 0.008 nan 8.230 nan 0.000 0.432 52 F N -1.054 118.975 119.950 0.132 0.000 2.234 52 F HA -0.070 4.458 4.527 0.001 0.000 0.299 52 F C 2.473 178.349 175.800 0.127 0.000 1.087 52 F CA 0.959 59.047 58.000 0.146 0.000 1.340 52 F CB -1.529 37.550 39.000 0.132 0.000 1.031 52 F HN -0.072 nan 8.300 nan 0.000 0.500 53 V N -0.112 119.975 119.914 0.288 0.000 2.295 53 V HA -0.305 3.816 4.120 0.002 0.000 0.246 53 V C 2.284 178.499 176.094 0.202 0.000 1.049 53 V CA 1.768 64.189 62.300 0.202 0.000 1.024 53 V CB -0.964 30.950 31.823 0.152 0.000 0.648 53 V HN 0.262 nan 8.190 nan 0.000 0.447 54 F N 0.562 120.563 119.950 0.084 0.000 2.091 54 F HA -0.264 4.264 4.527 0.001 0.000 0.299 54 F C 2.338 178.192 175.800 0.090 0.000 1.103 54 F CA 2.053 60.094 58.000 0.068 0.000 1.228 54 F CB -0.350 38.679 39.000 0.048 0.000 0.984 54 F HN 0.054 nan 8.300 nan 0.000 0.477 55 M N -0.270 119.362 119.600 0.053 0.000 2.159 55 M HA -0.178 4.303 4.480 0.002 0.000 0.263 55 M C 1.829 178.081 176.300 -0.080 0.000 1.063 55 M CA 2.250 57.524 55.300 -0.043 0.000 1.110 55 M CB -0.711 32.013 32.600 0.206 0.000 1.374 55 M HN 0.350 nan 8.290 nan 0.000 0.411 56 T N -2.869 111.685 114.554 -0.001 0.000 3.107 56 T HA 0.150 4.501 4.350 0.002 0.000 0.249 56 T C 1.517 176.197 174.700 -0.033 0.000 1.096 56 T CA -0.138 61.955 62.100 -0.012 0.000 1.012 56 T CB -0.156 68.732 68.868 0.035 0.000 0.977 56 T HN 0.283 nan 8.240 nan 0.000 0.527 57 R N 1.119 121.583 120.500 -0.059 0.000 2.140 57 R HA -0.089 4.252 4.340 0.002 0.000 0.250 57 R C 2.520 178.790 176.300 -0.050 0.000 1.150 57 R CA 1.754 57.825 56.100 -0.048 0.000 0.966 57 R CB -0.768 29.485 30.300 -0.078 0.000 0.869 57 R HN 0.550 nan 8.270 nan 0.000 0.445 58 G N -0.038 108.715 108.800 -0.078 0.000 3.026 58 G HA2 0.009 3.970 3.960 0.002 0.000 0.208 58 G HA3 0.009 3.970 3.960 0.002 0.000 0.208 58 G C 0.064 174.935 174.900 -0.049 0.000 1.169 58 G CA -0.317 44.745 45.100 -0.063 0.000 0.788 58 G HN -0.032 nan 8.290 nan 0.000 0.533 59 L N 0.738 121.936 121.223 -0.042 0.000 2.426 59 L HA 0.313 4.654 4.340 0.002 0.000 0.271 59 L C 0.618 177.475 176.870 -0.023 0.000 1.169 59 L CA 0.271 55.091 54.840 -0.034 0.000 0.836 59 L CB 1.331 43.374 42.059 -0.026 0.000 1.112 59 L HN 0.017 nan 8.230 nan 0.000 0.465 60 D N 0.109 120.495 120.400 -0.023 0.000 2.434 60 D HA 0.003 4.644 4.640 0.002 0.000 0.288 60 D C -0.219 176.073 176.300 -0.012 0.000 1.083 60 D CA 0.025 54.016 54.000 -0.016 0.000 0.903 60 D CB 0.524 41.313 40.800 -0.017 0.000 1.476 60 D HN 0.617 nan 8.370 nan 0.000 0.502 61 D N 2.337 122.727 120.400 -0.016 0.000 2.455 61 D HA -0.006 4.635 4.640 0.002 0.000 0.241 61 D C -1.218 175.077 176.300 -0.008 0.000 1.138 61 D CA -1.142 52.850 54.000 -0.013 0.000 0.877 61 D CB 1.819 42.609 40.800 -0.018 0.000 1.187 61 D HN -0.079 nan 8.370 nan 0.000 0.451 62 P HA -0.187 nan 4.420 nan 0.000 0.216 62 P C 1.294 178.594 177.300 0.001 0.000 1.153 62 P CA 1.050 64.151 63.100 0.001 0.000 0.848 62 P CB 0.196 31.897 31.700 0.002 0.000 0.787 63 R N 0.119 120.617 120.500 -0.003 0.000 2.092 63 R HA -0.011 4.330 4.340 0.002 0.000 0.231 63 R C 2.372 178.670 176.300 -0.004 0.000 1.119 63 R CA 1.383 57.481 56.100 -0.004 0.000 0.970 63 R CB -0.731 29.564 30.300 -0.010 0.000 0.864 63 R HN 0.049 nan 8.270 nan 0.000 0.440 64 A N 1.142 123.958 122.820 -0.007 0.000 1.930 64 A HA -0.132 4.189 4.320 0.002 0.000 0.217 64 A C 1.819 179.401 177.584 -0.004 0.000 1.175 64 A CA 1.349 53.380 52.037 -0.009 0.000 0.627 64 A CB -0.234 18.753 19.000 -0.022 0.000 0.815 64 A HN 0.282 nan 8.150 nan 0.000 0.443 65 K N -0.500 119.900 120.400 0.000 0.000 2.296 65 K HA 0.113 4.434 4.320 0.002 0.000 0.200 65 K C 1.817 178.428 176.600 0.019 0.000 1.048 65 K CA 0.458 56.750 56.287 0.009 0.000 0.966 65 K CB -0.213 32.293 32.500 0.010 0.000 0.754 65 K HN 0.493 nan 8.250 nan 0.000 0.466 66 L N 1.205 122.438 121.223 0.016 0.000 2.005 66 L HA -0.162 4.179 4.340 0.002 0.000 0.207 66 L C 2.211 179.098 176.870 0.029 0.000 1.072 66 L CA 1.275 56.129 54.840 0.024 0.000 0.744 66 L CB -0.198 41.872 42.059 0.018 0.000 0.895 66 L HN 0.141 nan 8.230 nan 0.000 0.433 67 I N 0.012 120.594 120.570 0.020 0.000 2.151 67 I HA -0.342 3.829 4.170 0.002 0.000 0.243 67 I C 2.790 178.924 176.117 0.027 0.000 1.080 67 I CA 1.377 62.691 61.300 0.023 0.000 1.339 67 I CB -0.582 37.427 38.000 0.015 0.000 1.039 67 I HN 0.302 nan 8.210 nan 0.000 0.409 68 A N 0.404 123.235 122.820 0.018 0.000 1.902 68 A HA -0.151 4.170 4.320 0.002 0.000 0.217 68 A C 2.428 180.040 177.584 0.047 0.000 1.181 68 A CA 1.915 53.963 52.037 0.018 0.000 0.623 68 A CB -0.966 18.044 19.000 0.017 0.000 0.818 68 A HN 0.259 nan 8.150 nan 0.000 0.443 69 V N -0.502 119.445 119.914 0.055 0.000 2.358 69 V HA -0.190 3.931 4.120 0.002 0.000 0.246 69 V C 2.787 178.933 176.094 0.087 0.000 1.047 69 V CA 2.206 64.549 62.300 0.073 0.000 1.035 69 V CB -0.761 31.098 31.823 0.061 0.000 0.658 69 V HN 0.666 nan 8.190 nan 0.000 0.452 70 S N -0.309 115.439 115.700 0.080 0.000 2.370 70 S HA -0.233 4.238 4.470 0.002 0.000 0.226 70 S C 2.080 176.756 174.600 0.126 0.000 1.033 70 S CA 2.433 60.692 58.200 0.099 0.000 1.011 70 S CB -0.375 62.880 63.200 0.092 0.000 0.852 70 S HN 0.696 nan 8.310 nan 0.000 0.457 71 T N 2.280 116.899 114.554 0.109 0.000 2.737 71 T HA 0.088 4.439 4.350 0.002 0.000 0.265 71 T C 1.720 176.507 174.700 0.145 0.000 1.038 71 T CA 1.433 63.603 62.100 0.116 0.000 1.144 71 T CB -0.339 68.526 68.868 -0.004 0.000 0.866 71 T HN 0.417 nan 8.240 nan 0.000 0.434 72 I N 0.818 121.476 120.570 0.147 0.000 2.454 72 I HA -0.086 4.085 4.170 0.002 0.000 0.254 72 I C 2.075 178.330 176.117 0.230 0.000 1.156 72 I CA 0.956 62.402 61.300 0.244 0.000 1.433 72 I CB -0.375 37.755 38.000 0.217 0.000 1.082 72 I HN 0.201 nan 8.210 nan 0.000 0.432 73 L N -0.049 121.280 121.223 0.176 0.000 2.275 73 L HA -0.159 4.182 4.340 0.002 0.000 0.215 73 L C 2.455 179.433 176.870 0.180 0.000 1.119 73 L CA 0.561 55.494 54.840 0.156 0.000 0.790 73 L CB -0.317 41.816 42.059 0.124 0.000 0.919 73 L HN 0.100 nan 8.230 nan 0.000 0.443 74 V N 0.745 120.792 119.914 0.221 0.000 2.261 74 V HA -0.169 3.952 4.120 0.002 0.000 0.246 74 V C -0.205 176.065 176.094 0.294 0.000 1.047 74 V CA 2.121 64.568 62.300 0.245 0.000 1.015 74 V CB -1.682 30.314 31.823 0.289 0.000 0.642 74 V HN 0.398 nan 8.190 nan 0.000 0.446 75 P HA -0.027 nan 4.420 nan 0.000 0.225 75 P C 1.835 179.270 177.300 0.224 0.000 1.156 75 P CA 0.990 64.306 63.100 0.360 0.000 0.787 75 P CB 0.113 32.020 31.700 0.345 0.000 0.802 76 V N 0.386 120.412 119.914 0.186 0.000 2.307 76 V HA -0.172 3.949 4.120 0.002 0.000 0.245 76 V C 2.801 178.965 176.094 0.116 0.000 1.045 76 V CA 1.630 64.006 62.300 0.127 0.000 1.024 76 V CB -1.013 30.877 31.823 0.112 0.000 0.651 76 V HN -0.053 nan 8.190 nan 0.000 0.449 77 V N -0.638 119.352 119.914 0.126 0.000 2.427 77 V HA -0.235 3.886 4.120 0.002 0.000 0.248 77 V C 2.642 178.800 176.094 0.106 0.000 1.051 77 V CA 2.241 64.599 62.300 0.095 0.000 1.048 77 V CB -0.558 31.320 31.823 0.090 0.000 0.666 77 V HN 0.594 nan 8.190 nan 0.000 0.456 78 S N 0.453 116.264 115.700 0.186 0.000 2.356 78 S HA -0.190 4.281 4.470 0.002 0.000 0.223 78 S C 1.919 176.697 174.600 0.296 0.000 1.032 78 S CA 2.113 60.477 58.200 0.273 0.000 1.005 78 S CB -0.404 63.077 63.200 0.470 0.000 0.867 78 S HN 0.616 nan 8.310 nan 0.000 0.449 79 I N 1.580 122.280 120.570 0.216 0.000 2.226 79 I HA -0.021 4.150 4.170 0.002 0.000 0.245 79 I C 2.628 178.807 176.117 0.103 0.000 1.100 79 I CA 1.457 62.850 61.300 0.155 0.000 1.374 79 I CB -0.889 37.153 38.000 0.070 0.000 1.057 79 I HN 0.273 nan 8.210 nan 0.000 0.413 80 A N 0.332 123.188 122.820 0.060 0.000 1.933 80 A HA -0.190 4.131 4.320 0.002 0.000 0.218 80 A C 2.528 180.082 177.584 -0.049 0.000 1.175 80 A CA 2.050 54.092 52.037 0.007 0.000 0.628 80 A CB -0.936 18.066 19.000 0.004 0.000 0.814 80 A HN 0.474 nan 8.150 nan 0.000 0.444 81 S N -1.544 114.111 115.700 -0.075 0.000 2.348 81 S HA -0.179 4.292 4.470 0.002 0.000 0.221 81 S C 1.918 176.324 174.600 -0.325 0.000 1.033 81 S CA 1.637 59.693 58.200 -0.240 0.000 1.010 81 S CB -0.551 62.462 63.200 -0.311 0.000 0.891 81 S HN 0.594 nan 8.310 nan 0.000 0.442 82 Y N 1.920 122.148 120.300 -0.120 0.000 2.274 82 Y HA -0.060 4.491 4.550 0.002 0.000 0.290 82 Y C 2.954 178.736 175.900 -0.197 0.000 1.145 82 Y CA 1.627 59.626 58.100 -0.168 0.000 1.203 82 Y CB -1.037 37.347 38.460 -0.127 0.000 0.984 82 Y HN 0.288 nan 8.280 nan 0.000 0.533 83 T N -0.995 113.552 114.554 -0.011 0.000 2.777 83 T HA -0.144 4.207 4.350 0.002 0.000 0.266 83 T C 2.285 176.929 174.700 -0.092 0.000 1.040 83 T CA 1.358 63.434 62.100 -0.041 0.000 1.141 83 T CB -0.873 67.989 68.868 -0.009 0.000 0.868 83 T HN 0.564 nan 8.240 nan 0.000 0.444 84 G N 1.168 109.883 108.800 -0.141 0.000 2.432 84 G HA2 -0.113 3.848 3.960 0.002 0.000 0.219 84 G HA3 -0.113 3.848 3.960 0.002 0.000 0.219 84 G C 1.451 176.194 174.900 -0.263 0.000 1.135 84 G CA 0.503 45.483 45.100 -0.200 0.000 0.767 84 G HN 0.436 nan 8.290 nan 0.000 0.550 85 L N 0.248 121.295 121.223 -0.294 0.000 2.127 85 L HA 0.139 4.480 4.340 0.002 0.000 0.203 85 L C 3.327 180.072 176.870 -0.208 0.000 1.080 85 L CA 0.826 55.478 54.840 -0.313 0.000 0.768 85 L CB -0.369 41.476 42.059 -0.356 0.000 0.924 85 L HN 0.254 nan 8.230 nan 0.000 0.444 86 A N 0.277 122.969 122.820 -0.212 0.000 1.969 86 A HA -0.181 4.140 4.320 0.002 0.000 0.218 86 A C 2.492 180.110 177.584 0.057 0.000 1.169 86 A CA 1.823 53.712 52.037 -0.247 0.000 0.635 86 A CB -0.573 18.069 19.000 -0.598 0.000 0.810 86 A HN 0.508 nan 8.150 nan 0.000 0.445 87 S N -2.058 113.688 115.700 0.077 0.000 2.461 87 S HA 0.315 4.786 4.470 0.002 0.000 0.228 87 S C 1.589 176.284 174.600 0.159 0.000 1.005 87 S CA 1.268 59.579 58.200 0.184 0.000 0.942 87 S CB -0.311 62.904 63.200 0.025 0.000 0.776 87 S HN 1.896 nan 8.310 nan 0.000 0.514 88 G N 0.693 109.516 108.800 0.038 0.000 2.175 88 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 88 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 88 G C 0.510 175.373 174.900 -0.062 0.000 0.982 88 G CA 0.327 45.432 45.100 0.008 0.000 0.641 88 G HN 0.601 nan 8.290 nan 0.000 0.527 89 L N 1.752 122.921 121.223 -0.091 0.000 2.083 89 L HA 0.195 4.536 4.340 0.002 0.000 0.209 89 L C 2.415 179.173 176.870 -0.186 0.000 1.083 89 L CA 3.235 58.019 54.840 -0.094 0.000 0.752 89 L CB -0.278 41.727 42.059 -0.091 0.000 0.899 89 L HN 0.687 nan 8.230 nan 0.000 0.433 90 T N -2.541 111.735 114.554 -0.464 0.000 3.275 90 T HA 0.436 4.787 4.350 0.002 0.000 0.265 90 T C 0.138 173.985 174.700 -1.423 0.000 0.978 90 T CA -0.362 61.034 62.100 -1.173 0.000 0.923 90 T CB -0.750 67.374 68.868 -1.239 0.000 1.126 90 T HN 0.114 nan 8.240 nan 0.000 0.538 91 I N 0.532 120.708 120.570 -0.656 0.000 2.689 91 I HA 0.654 4.824 4.170 0.002 0.000 0.299 91 I C -0.437 175.669 176.117 -0.019 0.000 1.059 91 I CA -0.936 60.114 61.300 -0.416 0.000 1.055 91 I CB 2.485 40.343 38.000 -0.237 0.000 1.243 91 I HN 0.147 nan 8.210 nan 0.000 0.425 92 S N 2.602 118.368 115.700 0.111 0.000 2.579 92 S HA 0.540 5.011 4.470 0.002 0.000 0.272 92 S C -1.031 173.595 174.600 0.044 0.000 1.141 92 S CA -0.615 57.684 58.200 0.164 0.000 0.843 92 S CB 2.564 65.952 63.200 0.313 0.000 1.122 92 S HN 0.257 nan 8.310 nan 0.000 0.468 93 V N 2.884 122.795 119.914 -0.005 0.000 2.370 93 V HA 0.546 4.667 4.120 0.002 0.000 0.279 93 V C -0.623 175.450 176.094 -0.035 0.000 1.029 93 V CA -0.364 61.903 62.300 -0.055 0.000 0.870 93 V CB 0.546 32.316 31.823 -0.088 0.000 0.984 93 V HN 0.630 nan 8.190 nan 0.000 0.451 94 L N 3.801 124.998 121.223 -0.042 0.000 2.354 94 L HA 0.644 4.985 4.340 0.002 0.000 0.264 94 L C -0.128 176.702 176.870 -0.067 0.000 1.008 94 L CA -0.747 54.065 54.840 -0.047 0.000 0.819 94 L CB 2.552 44.587 42.059 -0.039 0.000 1.339 94 L HN 0.512 nan 8.230 nan 0.000 0.420 95 E N 2.515 122.677 120.200 -0.063 0.000 2.146 95 E HA 0.342 4.693 4.350 0.002 0.000 0.282 95 E C -0.728 175.816 176.600 -0.093 0.000 0.989 95 E CA -0.784 55.574 56.400 -0.070 0.000 0.799 95 E CB 1.605 31.277 29.700 -0.047 0.000 1.088 95 E HN 0.329 nan 8.360 nan 0.000 0.397 96 M N 4.463 123.973 119.600 -0.150 0.000 2.238 96 M HA 0.182 4.662 4.480 0.002 0.000 0.347 96 M C -1.966 174.273 176.300 -0.101 0.000 1.173 96 M CA -2.317 52.848 55.300 -0.225 0.000 1.147 96 M CB -0.476 31.821 32.600 -0.504 0.000 1.547 96 M HN 0.232 nan 8.290 nan 0.000 0.455 97 P HA 0.170 nan 4.420 nan 0.000 0.272 97 P C -0.814 176.491 177.300 0.010 0.000 1.230 97 P CA -0.380 62.736 63.100 0.027 0.000 0.788 97 P CB 0.274 32.042 31.700 0.112 0.000 0.949 98 A N 1.284 124.113 122.820 0.015 0.000 2.540 98 A HA 0.383 4.704 4.320 0.002 0.000 0.239 98 A C 1.502 179.074 177.584 -0.019 0.000 1.061 98 A CA 0.934 52.965 52.037 -0.009 0.000 0.758 98 A CB -1.472 17.531 19.000 0.006 0.000 0.991 98 A HN 0.916 nan 8.150 nan 0.000 0.502 99 G N 0.377 109.120 108.800 -0.095 0.000 2.234 99 G HA2 -0.216 3.745 3.960 0.002 0.000 0.235 99 G HA3 -0.216 3.745 3.960 0.002 0.000 0.235 99 G C 0.354 174.998 174.900 -0.426 0.000 0.997 99 G CA 0.386 45.405 45.100 -0.135 0.000 0.623 99 G HN 1.296 nan 8.290 nan 0.000 0.514 100 H N 0.313 119.017 119.070 -0.609 0.000 2.722 100 H HA 0.391 4.948 4.556 0.002 0.000 0.328 100 H C 1.016 176.191 175.328 -0.255 0.000 1.067 100 H CA -0.346 55.312 56.048 -0.651 0.000 1.447 100 H CB 0.144 29.659 29.762 -0.412 0.000 1.469 100 H HN 0.075 nan 8.280 nan 0.000 0.544 101 F N 2.941 122.798 119.950 -0.155 0.000 2.664 101 F HA -0.024 4.504 4.527 0.001 0.000 0.297 101 F C 1.878 177.764 175.800 0.143 0.000 1.164 101 F CA 0.976 58.985 58.000 0.015 0.000 1.472 101 F CB -0.026 38.967 39.000 -0.012 0.000 1.108 101 F HN 0.600 nan 8.300 nan 0.000 0.596 102 A N -0.570 122.552 122.820 0.503 0.000 2.585 102 A HA 0.176 4.497 4.320 0.002 0.000 0.266 102 A C 0.551 178.191 177.584 0.094 0.000 1.178 102 A CA -0.458 51.745 52.037 0.276 0.000 0.966 102 A CB -0.495 18.659 19.000 0.257 0.000 1.170 102 A HN 0.361 nan 8.150 nan 0.000 0.558 103 E N -0.513 119.733 120.200 0.078 0.000 2.398 103 E HA 0.396 4.747 4.350 0.002 0.000 0.263 103 E C 0.872 177.466 176.600 -0.009 0.000 1.046 103 E CA 0.084 56.477 56.400 -0.013 0.000 0.908 103 E CB 0.260 29.945 29.700 -0.025 0.000 0.963 103 E HN 0.941 nan 8.360 nan 0.000 0.431 104 G N 2.398 111.185 108.800 -0.022 0.000 2.225 104 G HA2 -0.298 3.663 3.960 0.002 0.000 0.267 104 G HA3 -0.298 3.663 3.960 0.002 0.000 0.267 104 G C -0.036 174.861 174.900 -0.004 0.000 1.024 104 G CA 0.387 45.479 45.100 -0.013 0.000 0.784 104 G HN 0.520 nan 8.290 nan 0.000 0.507 105 S N -0.564 115.133 115.700 -0.005 0.000 2.632 105 S HA 0.732 5.203 4.470 0.002 0.000 0.271 105 S C 0.486 175.085 174.600 -0.002 0.000 1.260 105 S CA -0.045 58.159 58.200 0.007 0.000 1.010 105 S CB 1.600 64.809 63.200 0.014 0.000 0.965 105 S HN 0.488 nan 8.310 nan 0.000 0.534 106 S N 0.589 116.295 115.700 0.009 0.000 2.503 106 S HA 0.411 4.882 4.470 0.002 0.000 0.301 106 S C 0.493 175.099 174.600 0.010 0.000 1.087 106 S CA -0.691 57.512 58.200 0.005 0.000 1.042 106 S CB 1.823 65.032 63.200 0.016 0.000 1.043 106 S HN 0.517 nan 8.310 nan 0.000 0.489 107 V N 3.380 123.285 119.914 -0.016 0.000 3.379 107 V HA 0.287 4.408 4.120 0.002 0.000 0.249 107 V C 0.416 176.538 176.094 0.047 0.000 1.184 107 V CA 0.270 62.551 62.300 -0.032 0.000 1.106 107 V CB -0.297 31.409 31.823 -0.196 0.000 0.826 107 V HN 0.920 nan 8.190 nan 0.000 0.465 108 M N 0.811 120.433 119.600 0.037 0.000 2.632 108 M HA -0.173 4.308 4.480 0.002 0.000 0.184 108 M C -0.944 175.424 176.300 0.114 0.000 0.976 108 M CA 0.337 55.682 55.300 0.075 0.000 0.612 108 M CB -1.488 31.174 32.600 0.104 0.000 1.181 108 M HN 0.364 nan 8.290 nan 0.000 0.840 109 L N 1.672 122.921 121.223 0.044 0.000 2.357 109 L HA 0.754 5.094 4.340 0.002 0.000 0.273 109 L C 1.514 178.433 176.870 0.082 0.000 1.080 109 L CA 1.842 56.715 54.840 0.056 0.000 0.803 109 L CB 1.262 43.284 42.059 -0.061 0.000 1.174 109 L HN 0.849 nan 8.230 nan 0.000 0.443 110 G N 3.590 112.461 108.800 0.119 0.000 2.629 110 G HA2 -0.346 3.615 3.960 0.002 0.000 0.313 110 G HA3 -0.346 3.615 3.960 0.002 0.000 0.313 110 G C 0.676 175.620 174.900 0.074 0.000 1.217 110 G CA 0.407 45.561 45.100 0.090 0.000 0.994 110 G HN 1.399 nan 8.290 nan 0.000 0.549 111 G N 0.622 109.454 108.800 0.053 0.000 2.850 111 G HA2 0.510 4.471 3.960 0.002 0.000 0.211 111 G HA3 0.510 4.471 3.960 0.002 0.000 0.211 111 G C 0.501 175.423 174.900 0.037 0.000 1.124 111 G CA 1.134 46.260 45.100 0.043 0.000 0.769 111 G HN 1.080 nan 8.290 nan 0.000 0.535 112 E N 0.575 120.795 120.200 0.034 0.000 2.195 112 E HA 0.453 4.804 4.350 0.002 0.000 0.271 112 E C -0.989 175.625 176.600 0.025 0.000 0.923 112 E CA -0.844 55.572 56.400 0.025 0.000 0.790 112 E CB 1.895 31.606 29.700 0.018 0.000 1.155 112 E HN 0.072 nan 8.360 nan 0.000 0.402 113 E N 2.544 122.757 120.200 0.022 0.000 2.324 113 E HA 0.152 4.503 4.350 0.002 0.000 0.271 113 E C -1.024 175.579 176.600 0.004 0.000 1.028 113 E CA -0.396 56.016 56.400 0.019 0.000 0.890 113 E CB 0.901 30.614 29.700 0.021 0.000 1.004 113 E HN 0.361 nan 8.360 nan 0.000 0.431 114 V N 4.461 124.370 119.914 -0.008 0.000 2.555 114 V HA 0.170 4.291 4.120 0.002 0.000 0.302 114 V C -0.469 175.608 176.094 -0.029 0.000 1.038 114 V CA -1.000 61.287 62.300 -0.022 0.000 0.887 114 V CB 1.954 33.755 31.823 -0.038 0.000 0.991 114 V HN 0.734 nan 8.190 nan 0.000 0.434 115 D N 2.466 122.851 120.400 -0.026 0.000 2.372 115 D HA 0.587 5.228 4.640 0.002 0.000 0.243 115 D C 0.589 176.864 176.300 -0.042 0.000 1.121 115 D CA 1.698 55.681 54.000 -0.028 0.000 0.898 115 D CB 1.221 42.008 40.800 -0.022 0.000 1.202 115 D HN 1.094 nan 8.370 nan 0.000 0.428 116 G N -0.695 108.078 108.800 -0.046 0.000 2.373 116 G HA2 0.246 4.207 3.960 0.002 0.000 0.634 116 G HA3 0.246 4.207 3.960 0.002 0.000 0.634 116 G C -1.113 173.746 174.900 -0.069 0.000 1.267 116 G CA -0.452 44.611 45.100 -0.062 0.000 1.008 116 G HN 0.979 nan 8.290 nan 0.000 0.497 117 V N -2.758 117.107 119.914 -0.081 0.000 2.735 117 V HA 0.814 4.935 4.120 0.002 0.000 0.310 117 V C 0.473 176.514 176.094 -0.088 0.000 1.061 117 V CA -1.063 61.191 62.300 -0.076 0.000 0.913 117 V CB 1.692 33.473 31.823 -0.071 0.000 1.005 117 V HN 1.424 nan 8.190 nan 0.000 0.428 118 V N 3.716 123.563 119.914 -0.112 0.000 2.403 118 V HA 0.185 4.306 4.120 0.002 0.000 0.265 118 V C 0.820 176.883 176.094 -0.052 0.000 1.034 118 V CA 0.680 62.899 62.300 -0.134 0.000 1.036 118 V CB 0.358 32.057 31.823 -0.206 0.000 1.032 118 V HN 1.045 nan 8.190 nan 0.000 0.478 119 T N 7.614 122.155 114.554 -0.021 0.000 2.781 119 T HA 0.399 4.750 4.350 0.002 0.000 0.305 119 T C 0.394 175.082 174.700 -0.021 0.000 1.001 119 T CA -0.266 61.856 62.100 0.037 0.000 0.950 119 T CB 0.464 69.405 68.868 0.123 0.000 0.955 119 T HN 0.516 nan 8.240 nan 0.000 0.471 120 M N 4.300 123.820 119.600 -0.133 0.000 3.586 120 M HA 0.177 4.658 4.480 0.002 0.000 0.225 120 M C 1.262 177.199 176.300 -0.606 0.000 1.428 120 M CA -0.516 54.555 55.300 -0.380 0.000 1.613 120 M CB -0.064 32.343 32.600 -0.322 0.000 1.063 120 M HN 0.775 nan 8.290 nan 0.000 0.593 121 W N -0.496 120.577 121.300 -0.378 0.000 2.611 121 W HA 0.088 4.750 4.660 0.002 0.000 0.251 121 W C 1.015 177.195 176.519 -0.566 0.000 1.265 121 W CA 0.754 57.850 57.345 -0.414 0.000 1.295 121 W CB -1.050 28.332 29.460 -0.129 0.000 1.129 121 W HN 0.556 nan 8.180 nan 0.000 0.630 122 G N 1.642 109.813 108.800 -1.048 0.000 2.470 122 G HA2 -0.239 3.722 3.960 0.002 0.000 0.220 122 G HA3 -0.239 3.722 3.960 0.002 0.000 0.220 122 G C 1.857 176.283 174.900 -0.790 0.000 1.121 122 G CA 0.553 45.108 45.100 -0.907 0.000 0.766 122 G HN 0.243 nan 8.290 nan 0.000 0.553 123 R N -0.724 119.134 120.500 -1.070 0.000 2.066 123 R HA -0.056 4.285 4.340 0.002 0.000 0.232 123 R C 2.306 177.564 176.300 -1.736 0.000 1.131 123 R CA 1.420 56.738 56.100 -1.302 0.000 0.955 123 R CB -0.498 28.954 30.300 -1.414 0.000 0.851 123 R HN 0.455 nan 8.270 nan 0.000 0.432 124 Y N 0.867 120.387 120.300 -1.300 0.000 2.224 124 Y HA -0.176 4.374 4.550 0.001 0.000 0.289 124 Y C 2.178 177.764 175.900 -0.523 0.000 1.146 124 Y CA 0.381 57.832 58.100 -1.082 0.000 1.182 124 Y CB -0.960 37.166 38.460 -0.557 0.000 0.983 124 Y HN 0.043 nan 8.280 nan 0.000 0.524 125 L N 0.457 121.537 121.223 -0.238 0.000 2.017 125 L HA -0.178 4.163 4.340 0.002 0.000 0.208 125 L C 2.391 179.192 176.870 -0.115 0.000 1.073 125 L CA 2.719 57.509 54.840 -0.084 0.000 0.745 125 L CB -1.214 40.880 42.059 0.058 0.000 0.894 125 L HN 0.424 nan 8.230 nan 0.000 0.432 126 T N -4.849 109.577 114.554 -0.212 0.000 3.023 126 T HA -0.139 4.212 4.350 0.002 0.000 0.266 126 T C 1.645 176.359 174.700 0.024 0.000 1.093 126 T CA 0.487 62.523 62.100 -0.107 0.000 1.129 126 T CB -0.748 68.035 68.868 -0.143 0.000 0.899 126 T HN 0.430 nan 8.240 nan 0.000 0.491 127 W N 2.198 123.396 121.300 -0.171 0.000 2.374 127 W HA 0.280 4.941 4.660 0.002 0.000 0.288 127 W C 2.857 179.274 176.519 -0.171 0.000 1.218 127 W CA -0.064 57.146 57.345 -0.225 0.000 1.245 127 W CB -1.435 27.846 29.460 -0.298 0.000 1.126 127 W HN 0.440 nan 8.180 nan 0.000 0.545 128 A N -0.319 122.562 122.820 0.100 0.000 2.131 128 A HA -0.099 4.222 4.320 0.002 0.000 0.220 128 A C 2.076 179.679 177.584 0.032 0.000 1.158 128 A CA 1.399 53.459 52.037 0.039 0.000 0.665 128 A CB -0.646 18.358 19.000 0.007 0.000 0.795 128 A HN 0.312 nan 8.150 nan 0.000 0.460 129 L N -1.068 120.179 121.223 0.040 0.000 2.388 129 L HA -0.001 4.340 4.340 0.002 0.000 0.209 129 L C 2.772 179.678 176.870 0.059 0.000 1.061 129 L CA 1.017 55.882 54.840 0.042 0.000 0.834 129 L CB -0.211 41.868 42.059 0.033 0.000 1.029 129 L HN 0.476 nan 8.230 nan 0.000 0.473 130 S N -0.945 114.791 115.700 0.060 0.000 2.388 130 S HA -0.130 4.341 4.470 0.002 0.000 0.223 130 S C 2.047 176.674 174.600 0.045 0.000 1.034 130 S CA 1.063 59.301 58.200 0.064 0.000 0.963 130 S CB -0.833 62.406 63.200 0.065 0.000 0.827 130 S HN 0.469 nan 8.310 nan 0.000 0.481 131 T N 0.706 115.246 114.554 -0.023 0.000 2.833 131 T HA 0.055 4.406 4.350 0.002 0.000 0.269 131 T C -0.797 174.008 174.700 0.175 0.000 1.054 131 T CA 1.018 63.113 62.100 -0.008 0.000 1.135 131 T CB -1.895 66.819 68.868 -0.257 0.000 0.869 131 T HN 0.340 nan 8.240 nan 0.000 0.466 132 P HA 0.060 nan 4.420 nan 0.000 0.220 132 P C 1.685 179.083 177.300 0.164 0.000 1.148 132 P CA 0.839 64.028 63.100 0.150 0.000 0.803 132 P CB -0.143 31.616 31.700 0.097 0.000 0.782 133 M N -1.721 117.969 119.600 0.149 0.000 2.200 133 M HA -0.024 4.457 4.480 0.002 0.000 0.265 133 M C 2.136 178.556 176.300 0.199 0.000 1.066 133 M CA 1.310 56.705 55.300 0.157 0.000 1.127 133 M CB -1.300 31.387 32.600 0.145 0.000 1.379 133 M HN -0.007 nan 8.290 nan 0.000 0.420 134 I N 0.094 120.793 120.570 0.215 0.000 2.179 134 I HA -0.302 3.869 4.170 0.002 0.000 0.242 134 I C 2.174 178.442 176.117 0.251 0.000 1.088 134 I CA 0.912 62.351 61.300 0.232 0.000 1.357 134 I CB -0.338 37.747 38.000 0.140 0.000 1.051 134 I HN 0.163 nan 8.210 nan 0.000 0.409 135 L N -0.081 121.302 121.223 0.268 0.000 2.093 135 L HA -0.167 4.174 4.340 0.002 0.000 0.208 135 L C 2.225 179.271 176.870 0.293 0.000 1.085 135 L CA 1.568 56.613 54.840 0.342 0.000 0.755 135 L CB -0.900 41.374 42.059 0.358 0.000 0.904 135 L HN 0.245 nan 8.230 nan 0.000 0.435 136 L N -1.009 120.339 121.223 0.208 0.000 2.027 136 L HA -0.207 4.134 4.340 0.002 0.000 0.206 136 L C 2.494 179.399 176.870 0.057 0.000 1.074 136 L CA 1.558 56.471 54.840 0.123 0.000 0.745 136 L CB -0.358 41.773 42.059 0.119 0.000 0.898 136 L HN 0.302 nan 8.230 nan 0.000 0.433 137 A N 0.064 122.954 122.820 0.116 0.000 1.883 137 A HA -0.225 4.096 4.320 0.002 0.000 0.217 137 A C 2.177 179.802 177.584 0.069 0.000 1.186 137 A CA 1.609 53.708 52.037 0.103 0.000 0.624 137 A CB -0.758 18.350 19.000 0.180 0.000 0.822 137 A HN 0.473 nan 8.150 nan 0.000 0.444 138 L N -0.844 120.464 121.223 0.142 0.000 2.017 138 L HA -0.133 4.208 4.340 0.002 0.000 0.208 138 L C 2.880 179.608 176.870 -0.236 0.000 1.073 138 L CA 1.189 56.119 54.840 0.150 0.000 0.745 138 L CB -0.858 41.419 42.059 0.363 0.000 0.894 138 L HN 0.511 nan 8.230 nan 0.000 0.432 139 G N -0.114 108.242 108.800 -0.741 0.000 2.440 139 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 139 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 139 G C 1.630 176.070 174.900 -0.768 0.000 1.154 139 G CA 0.572 44.716 45.100 -1.594 0.000 0.767 139 G HN 0.210 nan 8.290 nan 0.000 0.552 140 L N -0.437 120.562 121.223 -0.374 0.000 2.017 140 L HA -0.034 4.307 4.340 0.002 0.000 0.208 140 L C 2.712 179.466 176.870 -0.193 0.000 1.073 140 L CA 0.722 55.434 54.840 -0.214 0.000 0.745 140 L CB -0.471 41.530 42.059 -0.096 0.000 0.894 140 L HN 0.248 nan 8.230 nan 0.000 0.432 141 L N 0.401 121.539 121.223 -0.142 0.000 2.081 141 L HA -0.191 4.149 4.340 0.002 0.000 0.212 141 L C 2.325 179.100 176.870 -0.158 0.000 1.080 141 L CA 2.054 56.850 54.840 -0.072 0.000 0.754 141 L CB -0.542 41.531 42.059 0.023 0.000 0.893 141 L HN 0.164 nan 8.230 nan 0.000 0.433 142 A N -1.049 121.561 122.820 -0.351 0.000 2.238 142 A HA 0.390 4.711 4.320 0.002 0.000 0.208 142 A C 1.538 178.868 177.584 -0.424 0.000 1.177 142 A CA 0.497 52.196 52.037 -0.564 0.000 0.804 142 A CB -1.041 17.307 19.000 -1.086 0.000 0.823 142 A HN 0.853 nan 8.150 nan 0.000 0.482 143 G N 0.095 108.703 108.800 -0.320 0.000 2.295 143 G HA2 -0.206 3.755 3.960 0.002 0.000 0.287 143 G HA3 -0.206 3.755 3.960 0.002 0.000 0.287 143 G C 0.271 175.035 174.900 -0.227 0.000 1.055 143 G CA 0.608 45.576 45.100 -0.220 0.000 0.922 143 G HN 1.095 nan 8.290 nan 0.000 0.503 144 S N -0.217 115.282 115.700 -0.335 0.000 2.564 144 S HA 0.478 4.949 4.470 0.002 0.000 0.278 144 S C 1.126 175.692 174.600 -0.057 0.000 1.333 144 S CA 0.181 58.245 58.200 -0.226 0.000 1.048 144 S CB 0.385 63.324 63.200 -0.436 0.000 0.900 144 S HN 1.039 nan 8.310 nan 0.000 0.505 145 N N 3.298 122.021 118.700 0.037 0.000 2.347 145 N HA 0.326 5.067 4.740 0.002 0.000 0.253 145 N C 1.017 176.584 175.510 0.095 0.000 1.274 145 N CA 0.102 53.182 53.050 0.050 0.000 0.941 145 N CB -0.131 38.391 38.487 0.058 0.000 1.200 145 N HN 0.530 nan 8.380 nan 0.000 0.514 146 A N -0.618 122.252 122.820 0.083 0.000 1.969 146 A HA -0.087 4.234 4.320 0.002 0.000 0.218 146 A C 1.951 179.638 177.584 0.173 0.000 1.169 146 A CA 1.603 53.709 52.037 0.114 0.000 0.635 146 A CB -1.355 17.686 19.000 0.068 0.000 0.810 146 A HN 0.794 nan 8.150 nan 0.000 0.445 147 T N 0.311 114.951 114.554 0.143 0.000 2.746 147 T HA -0.142 4.209 4.350 0.002 0.000 0.267 147 T C 1.873 176.731 174.700 0.264 0.000 1.039 147 T CA 1.809 64.012 62.100 0.172 0.000 1.142 147 T CB -0.187 68.748 68.868 0.112 0.000 0.866 147 T HN 0.577 nan 8.240 nan 0.000 0.444 148 K N 0.294 120.856 120.400 0.270 0.000 2.155 148 K HA 0.086 4.407 4.320 0.002 0.000 0.203 148 K C 2.077 178.927 176.600 0.418 0.000 1.052 148 K CA 0.497 56.972 56.287 0.314 0.000 0.948 148 K CB -0.201 32.550 32.500 0.418 0.000 0.728 148 K HN 0.107 nan 8.250 nan 0.000 0.448 149 L N 0.492 121.988 121.223 0.455 0.000 2.056 149 L HA -0.096 4.245 4.340 0.002 0.000 0.207 149 L C 2.006 179.089 176.870 0.354 0.000 1.078 149 L CA 1.446 56.557 54.840 0.453 0.000 0.749 149 L CB -0.635 41.598 42.059 0.290 0.000 0.901 149 L HN 0.074 nan 8.230 nan 0.000 0.433 150 F N -0.243 119.818 119.950 0.185 0.000 2.102 150 F HA -0.242 4.286 4.527 0.001 0.000 0.298 150 F C 2.295 178.197 175.800 0.168 0.000 1.105 150 F CA 2.084 60.170 58.000 0.145 0.000 1.239 150 F CB -0.388 38.679 39.000 0.111 0.000 0.991 150 F HN 0.047 nan 8.300 nan 0.000 0.474 151 T N 0.676 115.413 114.554 0.305 0.000 2.674 151 T HA -0.166 4.185 4.350 0.002 0.000 0.265 151 T C 2.224 177.053 174.700 0.214 0.000 1.039 151 T CA 1.449 63.709 62.100 0.267 0.000 1.150 151 T CB -0.933 68.081 68.868 0.242 0.000 0.864 151 T HN 0.377 nan 8.240 nan 0.000 0.427 152 A N 1.141 124.041 122.820 0.133 0.000 1.883 152 A HA -0.049 4.272 4.320 0.002 0.000 0.217 152 A C 2.326 179.987 177.584 0.128 0.000 1.186 152 A CA 1.383 53.461 52.037 0.069 0.000 0.624 152 A CB -0.842 18.138 19.000 -0.032 0.000 0.822 152 A HN 0.527 nan 8.150 nan 0.000 0.444 153 I N 0.141 120.781 120.570 0.117 0.000 2.353 153 I HA -0.204 3.967 4.170 0.002 0.000 0.248 153 I C 2.803 178.891 176.117 -0.048 0.000 1.119 153 I CA 1.728 63.068 61.300 0.067 0.000 1.417 153 I CB -0.481 37.562 38.000 0.072 0.000 1.078 153 I HN 0.562 nan 8.210 nan 0.000 0.421 154 T N -1.179 113.256 114.554 -0.198 0.000 2.812 154 T HA -0.115 4.236 4.350 0.002 0.000 0.264 154 T C 1.674 176.182 174.700 -0.320 0.000 1.042 154 T CA 1.042 62.925 62.100 -0.363 0.000 1.140 154 T CB -0.743 67.710 68.868 -0.691 0.000 0.870 154 T HN 0.134 nan 8.240 nan 0.000 0.445 155 F N 2.096 121.990 119.950 -0.094 0.000 2.407 155 F HA 0.154 4.683 4.527 0.003 0.000 0.299 155 F C 2.201 178.003 175.800 0.003 0.000 1.097 155 F CA 0.745 58.722 58.000 -0.039 0.000 1.422 155 F CB -0.439 38.543 39.000 -0.030 0.000 1.067 155 F HN 0.254 nan 8.300 nan 0.000 0.539 156 D N 0.443 120.937 120.400 0.157 0.000 2.117 156 D HA -0.154 4.487 4.640 0.002 0.000 0.198 156 D C 2.139 178.474 176.300 0.057 0.000 0.982 156 D CA 1.260 55.351 54.000 0.152 0.000 0.828 156 D CB -0.116 40.798 40.800 0.190 0.000 0.967 156 D HN 0.266 nan 8.370 nan 0.000 0.464 157 I N 0.443 121.015 120.570 0.002 0.000 2.315 157 I HA -0.166 4.005 4.170 0.002 0.000 0.248 157 I C 2.466 178.550 176.117 -0.054 0.000 1.117 157 I CA 0.890 62.171 61.300 -0.032 0.000 1.404 157 I CB -0.302 37.661 38.000 -0.061 0.000 1.071 157 I HN 0.090 nan 8.210 nan 0.000 0.419 158 A N 0.661 123.430 122.820 -0.085 0.000 1.933 158 A HA -0.257 4.064 4.320 0.002 0.000 0.218 158 A C 2.412 179.976 177.584 -0.035 0.000 1.175 158 A CA 1.744 53.730 52.037 -0.084 0.000 0.628 158 A CB -0.617 18.290 19.000 -0.156 0.000 0.814 158 A HN 0.460 nan 8.150 nan 0.000 0.444 159 M N -0.643 118.958 119.600 0.000 0.000 2.086 159 M HA -0.207 4.274 4.480 0.002 0.000 0.261 159 M C 2.179 178.430 176.300 -0.081 0.000 1.067 159 M CA 2.292 57.577 55.300 -0.024 0.000 1.116 159 M CB -0.454 32.154 32.600 0.013 0.000 1.348 159 M HN 0.477 nan 8.290 nan 0.000 0.407 160 C N -0.225 119.048 119.300 -0.045 0.000 2.453 160 C HA -0.085 4.375 4.460 0.002 0.000 0.277 160 C C 2.690 177.641 174.990 -0.066 0.000 1.262 160 C CA 0.863 59.876 59.018 -0.009 0.000 1.718 160 C CB -0.916 26.849 27.740 0.042 0.000 2.031 160 C HN 0.533 nan 8.230 nan 0.000 0.480 161 V N 1.614 121.477 119.914 -0.085 0.000 2.427 161 V HA -0.168 3.953 4.120 0.002 0.000 0.248 161 V C 2.585 178.540 176.094 -0.232 0.000 1.051 161 V CA 2.478 64.701 62.300 -0.128 0.000 1.048 161 V CB -1.311 30.455 31.823 -0.096 0.000 0.666 161 V HN 0.806 nan 8.190 nan 0.000 0.456 162 T N -1.973 112.454 114.554 -0.212 0.000 3.055 162 T HA 0.031 4.382 4.350 0.002 0.000 0.265 162 T C 1.879 176.304 174.700 -0.458 0.000 1.111 162 T CA 1.069 62.964 62.100 -0.343 0.000 1.118 162 T CB -0.169 68.708 68.868 0.015 0.000 0.909 162 T HN 0.447 nan 8.240 nan 0.000 0.501 163 G N 1.656 110.248 108.800 -0.347 0.000 2.394 163 G HA2 0.006 3.967 3.960 0.002 0.000 0.215 163 G HA3 0.006 3.967 3.960 0.002 0.000 0.215 163 G C 1.379 176.026 174.900 -0.423 0.000 1.165 163 G CA 0.704 45.546 45.100 -0.431 0.000 0.784 163 G HN 0.464 nan 8.290 nan 0.000 0.535 164 L N 1.446 122.492 121.223 -0.295 0.000 2.083 164 L HA 0.197 4.538 4.340 0.002 0.000 0.209 164 L C 2.936 179.624 176.870 -0.302 0.000 1.083 164 L CA 2.136 56.881 54.840 -0.158 0.000 0.752 164 L CB -0.650 41.361 42.059 -0.080 0.000 0.899 164 L HN 0.207 nan 8.230 nan 0.000 0.433 165 A N -0.291 122.178 122.820 -0.584 0.000 1.902 165 A HA -0.069 4.252 4.320 0.002 0.000 0.217 165 A C 2.479 179.578 177.584 -0.809 0.000 1.181 165 A CA 1.760 53.215 52.037 -0.970 0.000 0.623 165 A CB -1.189 16.669 19.000 -1.903 0.000 0.818 165 A HN 0.598 nan 8.150 nan 0.000 0.443 166 A N -0.036 122.434 122.820 -0.585 0.000 1.883 166 A HA 0.116 4.437 4.320 0.002 0.000 0.217 166 A C 2.492 180.146 177.584 0.117 0.000 1.186 166 A CA 2.228 54.211 52.037 -0.089 0.000 0.624 166 A CB -1.054 17.876 19.000 -0.118 0.000 0.822 166 A HN 1.122 nan 8.150 nan 0.000 0.444 167 A N -1.484 121.419 122.820 0.138 0.000 2.015 167 A HA 0.112 4.433 4.320 0.002 0.000 0.219 167 A C 1.772 179.397 177.584 0.069 0.000 1.163 167 A CA 1.401 53.553 52.037 0.192 0.000 0.646 167 A CB -0.301 18.844 19.000 0.243 0.000 0.806 167 A HN 0.390 nan 8.150 nan 0.000 0.448 168 L N -0.287 120.912 121.223 -0.040 0.000 2.592 168 L HA 0.134 4.475 4.340 0.002 0.000 0.227 168 L C 0.409 177.241 176.870 -0.062 0.000 1.127 168 L CA 0.923 55.700 54.840 -0.104 0.000 0.884 168 L CB -0.436 41.487 42.059 -0.227 0.000 1.065 168 L HN 0.099 nan 8.230 nan 0.000 0.457 169 T N -0.636 113.922 114.554 0.008 0.000 2.727 169 T HA 0.235 4.586 4.350 0.002 0.000 0.298 169 T C 1.277 176.033 174.700 0.094 0.000 0.942 169 T CA 0.248 62.411 62.100 0.105 0.000 0.997 169 T CB 0.747 69.780 68.868 0.275 0.000 0.917 169 T HN 0.325 nan 8.240 nan 0.000 0.487 170 T N -1.286 113.305 114.554 0.061 0.000 3.044 170 T HA 0.049 4.400 4.350 0.002 0.000 0.260 170 T C 2.122 176.855 174.700 0.055 0.000 1.019 170 T CA 0.242 62.363 62.100 0.035 0.000 0.921 170 T CB 0.021 68.885 68.868 -0.006 0.000 1.053 170 T HN 0.481 nan 8.240 nan 0.000 0.533 171 S N 1.337 117.086 115.700 0.082 0.000 2.371 171 S HA 0.148 4.619 4.470 0.002 0.000 0.224 171 S C 0.988 175.647 174.600 0.098 0.000 1.029 171 S CA 0.399 58.646 58.200 0.078 0.000 0.978 171 S CB -0.327 62.921 63.200 0.080 0.000 0.833 171 S HN 0.525 nan 8.310 nan 0.000 0.466 172 S N -0.990 114.795 115.700 0.142 0.000 2.540 172 S HA 0.398 4.869 4.470 0.002 0.000 0.275 172 S C 0.155 174.921 174.600 0.277 0.000 1.123 172 S CA -0.724 57.582 58.200 0.176 0.000 0.907 172 S CB 1.249 64.531 63.200 0.136 0.000 1.081 172 S HN 0.470 nan 8.310 nan 0.000 0.476 173 H N 2.794 121.980 119.070 0.193 0.000 2.363 173 H HA -0.016 4.541 4.556 0.001 0.000 0.301 173 H C 1.747 177.285 175.328 0.350 0.000 1.074 173 H CA 1.606 57.826 56.048 0.286 0.000 1.354 173 H CB 0.182 30.122 29.762 0.297 0.000 1.397 173 H HN 0.519 nan 8.280 nan 0.000 0.516 174 L N 0.615 122.012 121.223 0.289 0.000 2.083 174 L HA -0.189 4.151 4.340 0.002 0.000 0.209 174 L C 2.198 179.216 176.870 0.247 0.000 1.083 174 L CA 1.322 56.293 54.840 0.219 0.000 0.752 174 L CB -0.527 41.605 42.059 0.122 0.000 0.899 174 L HN 0.310 nan 8.230 nan 0.000 0.433 175 M N -0.849 118.880 119.600 0.214 0.000 2.159 175 M HA -0.198 4.283 4.480 0.002 0.000 0.263 175 M C 2.411 178.923 176.300 0.354 0.000 1.063 175 M CA 1.552 56.990 55.300 0.229 0.000 1.110 175 M CB -1.022 31.688 32.600 0.183 0.000 1.374 175 M HN 0.298 nan 8.290 nan 0.000 0.411 176 R N -1.392 119.294 120.500 0.310 0.000 2.073 176 R HA -0.189 4.152 4.340 0.002 0.000 0.234 176 R C 2.076 178.448 176.300 0.120 0.000 1.134 176 R CA 1.840 58.080 56.100 0.234 0.000 0.952 176 R CB -0.397 29.980 30.300 0.128 0.000 0.850 176 R HN 0.433 nan 8.270 nan 0.000 0.433 177 W N -0.576 120.868 121.300 0.241 0.000 2.519 177 W HA -0.056 4.605 4.660 0.002 0.000 0.266 177 W C 1.843 178.502 176.519 0.234 0.000 1.253 177 W CA -0.136 57.300 57.345 0.152 0.000 1.274 177 W CB -0.161 29.300 29.460 0.003 0.000 1.114 177 W HN 0.041 nan 8.180 nan 0.000 0.596 178 F N -0.819 119.291 119.950 0.267 0.000 2.163 178 F HA -0.127 4.401 4.527 0.001 0.000 0.297 178 F C 1.947 177.833 175.800 0.143 0.000 1.094 178 F CA 1.391 59.477 58.000 0.143 0.000 1.290 178 F CB -0.738 38.270 39.000 0.013 0.000 1.017 178 F HN -0.133 nan 8.300 nan 0.000 0.483 179 W N -0.260 121.031 121.300 -0.014 0.000 2.388 179 W HA -0.245 4.415 4.660 0.001 0.000 0.294 179 W C 2.422 178.833 176.519 -0.180 0.000 1.212 179 W CA 1.760 59.002 57.345 -0.172 0.000 1.271 179 W CB -1.376 28.037 29.460 -0.078 0.000 1.126 179 W HN 0.237 nan 8.180 nan 0.000 0.535 180 Y N 1.025 121.313 120.300 -0.020 0.000 2.207 180 Y HA -0.226 4.325 4.550 0.002 0.000 0.287 180 Y C 2.431 178.294 175.900 -0.062 0.000 1.156 180 Y CA 2.857 60.837 58.100 -0.199 0.000 1.182 180 Y CB -0.727 37.587 38.460 -0.243 0.000 0.979 180 Y HN -0.121 nan 8.280 nan 0.000 0.521 181 A N 0.286 123.231 122.820 0.210 0.000 1.902 181 A HA -0.157 4.164 4.320 0.002 0.000 0.217 181 A C 2.292 179.838 177.584 -0.063 0.000 1.181 181 A CA 1.899 53.997 52.037 0.103 0.000 0.623 181 A CB -1.068 17.995 19.000 0.104 0.000 0.818 181 A HN 0.561 nan 8.150 nan 0.000 0.443 182 I N -0.799 119.658 120.570 -0.189 0.000 2.226 182 I HA -0.213 3.957 4.170 0.002 0.000 0.245 182 I C 2.829 178.912 176.117 -0.055 0.000 1.100 182 I CA 1.497 62.697 61.300 -0.167 0.000 1.374 182 I CB -0.251 37.613 38.000 -0.227 0.000 1.057 182 I HN 0.402 nan 8.210 nan 0.000 0.413 183 S N -0.073 115.580 115.700 -0.079 0.000 2.368 183 S HA -0.215 4.256 4.470 0.002 0.000 0.225 183 S C 2.260 176.804 174.600 -0.093 0.000 1.030 183 S CA 1.592 59.719 58.200 -0.121 0.000 0.999 183 S CB -0.355 62.678 63.200 -0.279 0.000 0.844 183 S HN 0.520 nan 8.310 nan 0.000 0.459 184 C N 1.498 120.722 119.300 -0.125 0.000 2.425 184 C HA 0.053 4.514 4.460 0.002 0.000 0.277 184 C C 3.054 178.097 174.990 0.088 0.000 1.280 184 C CA 0.609 59.630 59.018 0.005 0.000 1.744 184 C CB -1.681 26.063 27.740 0.006 0.000 1.989 184 C HN 0.734 nan 8.230 nan 0.000 0.491 185 A N -0.888 121.954 122.820 0.037 0.000 1.902 185 A HA -0.233 4.088 4.320 0.002 0.000 0.217 185 A C 2.123 179.738 177.584 0.050 0.000 1.181 185 A CA 2.254 54.307 52.037 0.025 0.000 0.623 185 A CB -1.059 17.947 19.000 0.010 0.000 0.818 185 A HN 0.680 nan 8.150 nan 0.000 0.443 186 C N -1.992 117.382 119.300 0.123 0.000 2.440 186 C HA -0.030 4.431 4.460 0.002 0.000 0.278 186 C C 2.370 177.493 174.990 0.222 0.000 1.295 186 C CA 0.773 59.927 59.018 0.227 0.000 1.738 186 C CB -1.588 26.301 27.740 0.248 0.000 1.987 186 C HN 0.668 nan 8.230 nan 0.000 0.492 187 F N 3.036 122.992 119.950 0.011 0.000 2.134 187 F HA -0.097 4.431 4.527 0.001 0.000 0.299 187 F C 2.060 177.855 175.800 -0.008 0.000 1.097 187 F CA 1.750 59.759 58.000 0.016 0.000 1.264 187 F CB -0.788 38.207 39.000 -0.007 0.000 1.001 187 F HN 0.348 nan 8.300 nan 0.000 0.479 188 I N -1.455 119.080 120.570 -0.057 0.000 2.454 188 I HA -0.145 4.026 4.170 0.002 0.000 0.254 188 I C 1.861 177.880 176.117 -0.162 0.000 1.156 188 I CA 1.412 62.595 61.300 -0.195 0.000 1.433 188 I CB -1.405 36.519 38.000 -0.126 0.000 1.082 188 I HN -0.067 nan 8.210 nan 0.000 0.432 189 V N 0.604 120.424 119.914 -0.157 0.000 2.358 189 V HA -0.201 3.920 4.120 0.002 0.000 0.246 189 V C 2.671 178.676 176.094 -0.149 0.000 1.047 189 V CA 1.862 64.022 62.300 -0.234 0.000 1.035 189 V CB -0.479 31.061 31.823 -0.471 0.000 0.658 189 V HN 0.443 nan 8.190 nan 0.000 0.452 190 V N -0.250 119.617 119.914 -0.078 0.000 2.358 190 V HA -0.236 3.885 4.120 0.002 0.000 0.246 190 V C 2.297 178.256 176.094 -0.225 0.000 1.047 190 V CA 1.855 64.097 62.300 -0.097 0.000 1.035 190 V CB -0.504 31.384 31.823 0.109 0.000 0.658 190 V HN 0.432 nan 8.190 nan 0.000 0.452 191 L N -1.292 119.769 121.223 -0.270 0.000 2.046 191 L HA -0.222 4.119 4.340 0.002 0.000 0.208 191 L C 2.491 179.219 176.870 -0.238 0.000 1.077 191 L CA 2.077 56.715 54.840 -0.336 0.000 0.747 191 L CB -0.685 41.082 42.059 -0.486 0.000 0.896 191 L HN 0.408 nan 8.230 nan 0.000 0.432 192 Y N 0.714 120.844 120.300 -0.284 0.000 2.181 192 Y HA -0.250 4.301 4.550 0.002 0.000 0.288 192 Y C 2.402 178.142 175.900 -0.267 0.000 1.146 192 Y CA 1.533 59.490 58.100 -0.238 0.000 1.164 192 Y CB -0.106 38.224 38.460 -0.218 0.000 0.982 192 Y HN 0.007 nan 8.280 nan 0.000 0.515 193 I N -0.433 120.009 120.570 -0.213 0.000 2.179 193 I HA -0.344 3.827 4.170 0.002 0.000 0.242 193 I C 2.310 178.055 176.117 -0.621 0.000 1.088 193 I CA 1.399 62.402 61.300 -0.495 0.000 1.357 193 I CB -0.467 37.106 38.000 -0.711 0.000 1.051 193 I HN 0.265 nan 8.210 nan 0.000 0.409 194 L N 0.035 120.975 121.223 -0.472 0.000 2.017 194 L HA -0.217 4.124 4.340 0.002 0.000 0.208 194 L C 2.425 179.280 176.870 -0.025 0.000 1.073 194 L CA 1.481 56.224 54.840 -0.161 0.000 0.745 194 L CB -0.375 41.563 42.059 -0.200 0.000 0.894 194 L HN 0.247 nan 8.230 nan 0.000 0.432 195 L N -1.721 119.397 121.223 -0.176 0.000 2.341 195 L HA -0.065 4.276 4.340 0.002 0.000 0.214 195 L C 1.913 178.657 176.870 -0.209 0.000 1.115 195 L CA 0.227 54.973 54.840 -0.155 0.000 0.820 195 L CB 0.065 42.010 42.059 -0.191 0.000 0.944 195 L HN 0.058 nan 8.230 nan 0.000 0.452 196 V N -1.863 117.815 119.914 -0.394 0.000 2.735 196 V HA 0.040 4.161 4.120 0.002 0.000 0.234 196 V C 2.158 178.076 176.094 -0.292 0.000 1.121 196 V CA 0.466 62.485 62.300 -0.468 0.000 1.160 196 V CB -0.111 31.067 31.823 -1.075 0.000 0.908 196 V HN 0.147 nan 8.190 nan 0.000 0.495 197 E N -0.058 119.953 120.200 -0.316 0.000 2.001 197 E HA -0.192 4.159 4.350 0.002 0.000 0.193 197 E C 2.067 178.692 176.600 0.041 0.000 0.994 197 E CA 1.580 57.910 56.400 -0.116 0.000 0.815 197 E CB -0.472 29.153 29.700 -0.125 0.000 0.770 197 E HN 0.636 nan 8.360 nan 0.000 0.453 198 W N 0.960 122.171 121.300 -0.148 0.000 2.392 198 W HA 0.060 4.721 4.660 0.001 0.000 0.279 198 W C 2.363 178.584 176.519 -0.496 0.000 1.225 198 W CA 0.595 57.736 57.345 -0.339 0.000 1.233 198 W CB -1.202 28.077 29.460 -0.301 0.000 1.122 198 W HN 0.121 nan 8.180 nan 0.000 0.561 199 A N -0.074 122.806 122.820 0.099 0.000 1.972 199 A HA -0.206 4.114 4.320 0.002 0.000 0.219 199 A C 2.034 179.619 177.584 0.002 0.000 1.169 199 A CA 1.413 53.551 52.037 0.169 0.000 0.635 199 A CB -0.404 18.693 19.000 0.160 0.000 0.810 199 A HN 0.156 nan 8.150 nan 0.000 0.446 200 Q N -0.185 119.596 119.800 -0.032 0.000 2.163 200 Q HA -0.069 4.272 4.340 0.002 0.000 0.198 200 Q C 1.307 177.266 176.000 -0.068 0.000 0.954 200 Q CA 1.209 56.989 55.803 -0.039 0.000 0.851 200 Q CB -0.438 28.282 28.738 -0.029 0.000 0.928 200 Q HN 0.609 nan 8.270 nan 0.000 0.459 201 D N 1.044 121.389 120.400 -0.092 0.000 2.144 201 D HA -0.093 4.548 4.640 0.002 0.000 0.199 201 D C 1.650 177.835 176.300 -0.192 0.000 0.984 201 D CA 1.326 55.253 54.000 -0.122 0.000 0.834 201 D CB -0.054 40.675 40.800 -0.118 0.000 0.955 201 D HN 0.224 nan 8.370 nan 0.000 0.465 202 A N 0.881 123.521 122.820 -0.300 0.000 2.019 202 A HA -0.191 4.130 4.320 0.002 0.000 0.219 202 A C 1.999 179.512 177.584 -0.119 0.000 1.164 202 A CA 1.179 53.050 52.037 -0.278 0.000 0.644 202 A CB -0.297 18.483 19.000 -0.368 0.000 0.805 202 A HN 0.167 nan 8.150 nan 0.000 0.449 203 K N -0.328 120.023 120.400 -0.082 0.000 2.097 203 K HA 0.013 4.333 4.320 0.002 0.000 0.205 203 K C 2.201 178.777 176.600 -0.041 0.000 1.050 203 K CA 1.046 57.309 56.287 -0.041 0.000 0.938 203 K CB -0.235 32.250 32.500 -0.026 0.000 0.718 203 K HN 0.427 nan 8.250 nan 0.000 0.442 204 A N 1.318 124.106 122.820 -0.053 0.000 1.970 204 A HA 0.055 4.376 4.320 0.002 0.000 0.216 204 A C 2.226 179.782 177.584 -0.047 0.000 1.170 204 A CA 1.323 53.334 52.037 -0.043 0.000 0.645 204 A CB -0.318 18.657 19.000 -0.043 0.000 0.816 204 A HN 0.283 nan 8.150 nan 0.000 0.447 205 A N -1.483 121.296 122.820 -0.069 0.000 2.206 205 A HA 0.394 4.715 4.320 0.002 0.000 0.211 205 A C 1.768 179.332 177.584 -0.034 0.000 1.158 205 A CA 1.197 53.196 52.037 -0.064 0.000 0.761 205 A CB -0.923 18.013 19.000 -0.106 0.000 0.801 205 A HN 1.836 nan 8.150 nan 0.000 0.473 206 G N -0.803 107.981 108.800 -0.027 0.000 2.176 206 G HA2 -0.242 3.719 3.960 0.002 0.000 0.252 206 G HA3 -0.242 3.719 3.960 0.002 0.000 0.252 206 G C 0.517 175.426 174.900 0.016 0.000 1.024 206 G CA 1.158 46.258 45.100 -0.001 0.000 0.755 206 G HN 1.423 nan 8.290 nan 0.000 0.507 207 T N -4.019 110.526 114.554 -0.015 0.000 3.339 207 T HA 0.687 5.038 4.350 0.002 0.000 0.292 207 T C 1.966 176.649 174.700 -0.029 0.000 1.012 207 T CA 1.023 63.100 62.100 -0.039 0.000 0.937 207 T CB 0.821 69.650 68.868 -0.064 0.000 1.164 207 T HN 1.330 nan 8.240 nan 0.000 0.509 208 A N 2.573 125.392 122.820 -0.003 0.000 1.873 208 A HA -0.176 4.145 4.320 0.002 0.000 0.218 208 A C 2.041 179.648 177.584 0.039 0.000 1.193 208 A CA 2.172 54.231 52.037 0.038 0.000 0.629 208 A CB -0.832 18.180 19.000 0.020 0.000 0.826 208 A HN 0.487 nan 8.150 nan 0.000 0.447 209 D N -0.608 119.786 120.400 -0.010 0.000 2.087 209 D HA -0.147 4.494 4.640 0.002 0.000 0.192 209 D C 1.784 178.031 176.300 -0.088 0.000 0.993 209 D CA 1.589 55.568 54.000 -0.034 0.000 0.828 209 D CB -0.502 40.282 40.800 -0.026 0.000 0.968 209 D HN 0.403 nan 8.370 nan 0.000 0.448 210 I N -0.147 120.305 120.570 -0.197 0.000 2.252 210 I HA -0.179 3.992 4.170 0.002 0.000 0.245 210 I C 1.997 177.982 176.117 -0.221 0.000 1.102 210 I CA 0.947 62.056 61.300 -0.318 0.000 1.385 210 I CB -0.323 37.179 38.000 -0.831 0.000 1.064 210 I HN -0.058 nan 8.210 nan 0.000 0.414 211 F N 0.263 120.072 119.950 -0.236 0.000 2.134 211 F HA -0.213 4.315 4.527 0.001 0.000 0.299 211 F C 2.770 178.529 175.800 -0.068 0.000 1.097 211 F CA 1.906 59.826 58.000 -0.135 0.000 1.264 211 F CB -0.842 38.095 39.000 -0.105 0.000 1.001 211 F HN 0.120 nan 8.300 nan 0.000 0.479 212 S N -0.809 114.832 115.700 -0.098 0.000 2.382 212 S HA -0.190 4.281 4.470 0.002 0.000 0.228 212 S C 2.003 176.478 174.600 -0.207 0.000 1.027 212 S CA 1.961 60.077 58.200 -0.139 0.000 0.991 212 S CB -0.643 62.556 63.200 -0.003 0.000 0.823 212 S HN 0.567 nan 8.310 nan 0.000 0.469 213 T N 2.764 117.216 114.554 -0.171 0.000 2.701 213 T HA 0.048 4.399 4.350 0.002 0.000 0.263 213 T C 1.738 176.351 174.700 -0.145 0.000 1.040 213 T CA 1.469 63.491 62.100 -0.130 0.000 1.147 213 T CB -0.402 68.403 68.868 -0.105 0.000 0.865 213 T HN 0.341 nan 8.240 nan 0.000 0.426 214 L N 0.914 122.020 121.223 -0.195 0.000 2.141 214 L HA -0.045 4.296 4.340 0.002 0.000 0.209 214 L C 2.697 179.464 176.870 -0.171 0.000 1.094 214 L CA 1.154 55.939 54.840 -0.091 0.000 0.763 214 L CB -0.585 41.428 42.059 -0.075 0.000 0.908 214 L HN 0.247 nan 8.230 nan 0.000 0.437 215 K N 0.719 120.825 120.400 -0.491 0.000 2.009 215 K HA -0.227 4.094 4.320 0.002 0.000 0.210 215 K C 2.196 178.631 176.600 -0.276 0.000 1.049 215 K CA 1.511 57.475 56.287 -0.538 0.000 0.929 215 K CB -0.065 31.969 32.500 -0.777 0.000 0.714 215 K HN 0.076 nan 8.250 nan 0.000 0.440 216 L N 1.276 122.379 121.223 -0.199 0.000 2.017 216 L HA -0.156 4.185 4.340 0.002 0.000 0.208 216 L C 2.391 179.229 176.870 -0.054 0.000 1.073 216 L CA 1.164 55.940 54.840 -0.108 0.000 0.745 216 L CB -0.798 41.216 42.059 -0.076 0.000 0.894 216 L HN 0.271 nan 8.230 nan 0.000 0.432 217 L N -1.229 119.982 121.223 -0.020 0.000 2.042 217 L HA -0.228 4.113 4.340 0.002 0.000 0.210 217 L C 2.353 179.257 176.870 0.058 0.000 1.076 217 L CA 2.172 57.047 54.840 0.058 0.000 0.749 217 L CB -0.976 41.160 42.059 0.129 0.000 0.893 217 L HN 0.279 nan 8.230 nan 0.000 0.432 218 T N -1.243 113.287 114.554 -0.040 0.000 2.674 218 T HA -0.156 4.195 4.350 0.002 0.000 0.265 218 T C 1.949 176.497 174.700 -0.254 0.000 1.039 218 T CA 1.694 63.655 62.100 -0.232 0.000 1.150 218 T CB -0.354 68.212 68.868 -0.503 0.000 0.864 218 T HN 0.195 nan 8.240 nan 0.000 0.427 219 V N 1.187 120.974 119.914 -0.211 0.000 2.287 219 V HA -0.154 3.967 4.120 0.002 0.000 0.248 219 V C 2.643 178.782 176.094 0.075 0.000 1.053 219 V CA 1.357 63.592 62.300 -0.108 0.000 1.027 219 V CB -0.705 31.041 31.823 -0.130 0.000 0.646 219 V HN 0.297 nan 8.190 nan 0.000 0.447 220 V N -0.543 119.411 119.914 0.067 0.000 2.261 220 V HA -0.298 3.823 4.120 0.002 0.000 0.246 220 V C 2.507 178.716 176.094 0.192 0.000 1.047 220 V CA 2.117 64.484 62.300 0.112 0.000 1.015 220 V CB -0.558 31.311 31.823 0.077 0.000 0.642 220 V HN 0.409 nan 8.190 nan 0.000 0.446 221 M N -1.726 118.016 119.600 0.237 0.000 2.132 221 M HA -0.155 4.326 4.480 0.002 0.000 0.263 221 M C 2.055 178.645 176.300 0.483 0.000 1.065 221 M CA 1.544 57.029 55.300 0.308 0.000 1.122 221 M CB -1.378 31.420 32.600 0.330 0.000 1.365 221 M HN 0.475 nan 8.290 nan 0.000 0.411 222 W N 0.871 122.295 121.300 0.207 0.000 2.374 222 W HA -0.058 4.603 4.660 0.001 0.000 0.288 222 W C 2.274 178.981 176.519 0.312 0.000 1.218 222 W CA 0.698 58.186 57.345 0.239 0.000 1.245 222 W CB -1.280 28.274 29.460 0.157 0.000 1.126 222 W HN 0.175 nan 8.180 nan 0.000 0.545 223 L N -0.256 121.297 121.223 0.550 0.000 2.265 223 L HA -0.106 4.235 4.340 0.002 0.000 0.215 223 L C 2.549 179.595 176.870 0.293 0.000 1.117 223 L CA 1.267 56.373 54.840 0.443 0.000 0.782 223 L CB -1.239 41.003 42.059 0.304 0.000 0.914 223 L HN 0.104 nan 8.230 nan 0.000 0.441 224 G N -0.938 108.002 108.800 0.234 0.000 2.422 224 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 224 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 224 G C 1.220 176.140 174.900 0.033 0.000 1.146 224 G CA 0.462 45.609 45.100 0.079 0.000 0.769 224 G HN 0.263 nan 8.290 nan 0.000 0.547 225 Y N 1.769 122.106 120.300 0.062 0.000 2.114 225 Y HA -0.063 4.488 4.550 0.002 0.000 0.284 225 Y C 0.575 176.638 175.900 0.271 0.000 1.143 225 Y CA 1.789 59.969 58.100 0.133 0.000 1.135 225 Y CB -1.221 37.099 38.460 -0.232 0.000 0.980 225 Y HN 0.261 nan 8.280 nan 0.000 0.499 226 P HA -0.101 nan 4.420 nan 0.000 0.223 226 P C 1.404 178.991 177.300 0.477 0.000 1.151 226 P CA 1.503 64.802 63.100 0.331 0.000 0.787 226 P CB -0.042 31.706 31.700 0.080 0.000 0.788 227 I N -0.480 120.287 120.570 0.329 0.000 2.202 227 I HA -0.175 3.996 4.170 0.002 0.000 0.242 227 I C 2.482 178.740 176.117 0.235 0.000 1.091 227 I CA 1.172 62.631 61.300 0.265 0.000 1.368 227 I CB -0.669 37.432 38.000 0.169 0.000 1.058 227 I HN -0.205 nan 8.210 nan 0.000 0.410 228 V N -0.365 119.648 119.914 0.164 0.000 2.407 228 V HA -0.290 3.831 4.120 0.002 0.000 0.248 228 V C 2.098 178.287 176.094 0.158 0.000 1.055 228 V CA 1.790 64.098 62.300 0.013 0.000 1.049 228 V CB -0.698 30.920 31.823 -0.343 0.000 0.662 228 V HN 0.579 nan 8.190 nan 0.000 0.455 229 W N 0.850 122.300 121.300 0.250 0.000 2.355 229 W HA -0.221 4.440 4.660 0.001 0.000 0.309 229 W C 2.493 179.176 176.519 0.273 0.000 1.206 229 W CA 2.247 59.811 57.345 0.364 0.000 1.284 229 W CB -0.232 29.502 29.460 0.456 0.000 1.145 229 W HN 0.189 nan 8.180 nan 0.000 0.502 230 A N -0.276 122.980 122.820 0.727 0.000 1.930 230 A HA -0.152 4.169 4.320 0.002 0.000 0.217 230 A C 1.976 179.741 177.584 0.302 0.000 1.175 230 A CA 1.672 54.062 52.037 0.589 0.000 0.627 230 A CB -0.939 18.360 19.000 0.498 0.000 0.815 230 A HN 0.387 nan 8.150 nan 0.000 0.443 231 L N -0.875 120.464 121.223 0.192 0.000 2.270 231 L HA 0.094 4.435 4.340 0.002 0.000 0.210 231 L C 1.857 178.751 176.870 0.040 0.000 1.104 231 L CA 0.147 55.036 54.840 0.082 0.000 0.804 231 L CB -0.550 41.541 42.059 0.054 0.000 0.937 231 L HN 0.466 nan 8.230 nan 0.000 0.450 232 G N -0.595 108.220 108.800 0.025 0.000 2.563 232 G HA2 0.249 4.210 3.960 0.002 0.000 0.283 232 G HA3 0.249 4.210 3.960 0.002 0.000 0.283 232 G C 1.167 176.056 174.900 -0.018 0.000 1.309 232 G CA 0.185 45.281 45.100 -0.007 0.000 1.022 232 G HN 0.005 nan 8.290 nan 0.000 0.501 233 V N -2.025 117.889 119.914 0.000 0.000 2.568 233 V HA -0.147 3.974 4.120 0.002 0.000 0.253 233 V C 2.040 178.121 176.094 -0.022 0.000 1.072 233 V CA 2.408 64.725 62.300 0.028 0.000 1.084 233 V CB -0.642 31.200 31.823 0.030 0.000 0.676 233 V HN 0.641 nan 8.190 nan 0.000 0.469 234 E N 1.370 121.409 120.200 -0.267 0.000 2.208 234 E HA 0.071 4.422 4.350 0.002 0.000 0.193 234 E C 1.752 178.015 176.600 -0.563 0.000 0.988 234 E CA 1.228 57.266 56.400 -0.604 0.000 0.828 234 E CB -0.108 28.759 29.700 -1.390 0.000 0.763 234 E HN 0.734 nan 8.360 nan 0.000 0.478 235 G N 0.840 109.435 108.800 -0.341 0.000 3.387 235 G HA2 0.041 4.002 3.960 0.002 0.000 0.195 235 G HA3 0.041 4.002 3.960 0.002 0.000 0.195 235 G C 1.005 176.013 174.900 0.181 0.000 1.853 235 G CA 0.009 45.132 45.100 0.038 0.000 0.879 235 G HN 0.101 nan 8.290 nan 0.000 0.651 236 V N 0.822 120.839 119.914 0.172 0.000 3.380 236 V HA 0.352 4.473 4.120 0.002 0.000 0.268 236 V C 1.837 177.917 176.094 -0.024 0.000 1.168 236 V CA 1.624 63.893 62.300 -0.051 0.000 1.156 236 V CB -0.621 31.055 31.823 -0.243 0.000 0.785 236 V HN 1.652 nan 8.190 nan 0.000 0.487 237 A N -0.905 121.950 122.820 0.058 0.000 2.872 237 A HA -0.191 4.130 4.320 0.002 0.000 0.273 237 A C 1.445 179.046 177.584 0.028 0.000 1.442 237 A CA 1.153 53.237 52.037 0.079 0.000 0.801 237 A CB -2.381 16.720 19.000 0.168 0.000 1.031 237 A HN 1.560 nan 8.150 nan 0.000 0.582 238 V N -3.871 116.034 119.914 -0.015 0.000 3.041 238 V HA 0.352 4.472 4.120 0.002 0.000 0.260 238 V C 0.752 176.819 176.094 -0.045 0.000 1.105 238 V CA 1.141 63.417 62.300 -0.039 0.000 1.125 238 V CB -0.402 31.386 31.823 -0.058 0.000 0.730 238 V HN 0.594 nan 8.190 nan 0.000 0.479 239 L N 1.933 123.147 121.223 -0.015 0.000 2.298 239 L HA 0.667 5.008 4.340 0.002 0.000 0.284 239 L C -2.445 174.460 176.870 0.059 0.000 1.013 239 L CA -2.172 52.665 54.840 -0.004 0.000 0.824 239 L CB 1.011 43.090 42.059 0.033 0.000 1.221 239 L HN 0.029 nan 8.230 nan 0.000 0.418 240 P HA 0.033 nan 4.420 nan 0.000 0.271 240 P C 1.159 178.610 177.300 0.252 0.000 1.233 240 P CA -0.232 62.976 63.100 0.179 0.000 0.789 240 P CB 0.856 32.692 31.700 0.227 0.000 0.951 241 V N 2.356 122.394 119.914 0.206 0.000 2.317 241 V HA -0.250 3.871 4.120 0.002 0.000 0.251 241 V C 2.059 178.263 176.094 0.182 0.000 1.065 241 V CA 2.978 65.386 62.300 0.180 0.000 1.049 241 V CB -1.547 30.384 31.823 0.179 0.000 0.651 241 V HN 0.798 nan 8.190 nan 0.000 0.450 242 G N -2.348 106.565 108.800 0.188 0.000 2.422 242 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 242 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 242 G C 1.297 176.218 174.900 0.036 0.000 1.140 242 G CA 1.095 46.231 45.100 0.061 0.000 0.775 242 G HN 0.637 nan 8.290 nan 0.000 0.545 243 Y N 1.262 121.646 120.300 0.139 0.000 2.365 243 Y HA -0.009 4.542 4.550 0.001 0.000 0.293 243 Y C 3.239 179.199 175.900 0.100 0.000 1.119 243 Y CA 1.351 59.535 58.100 0.139 0.000 1.203 243 Y CB -0.521 37.986 38.460 0.078 0.000 1.026 243 Y HN 0.263 nan 8.280 nan 0.000 0.549 244 T N -3.751 110.927 114.554 0.207 0.000 2.857 244 T HA -0.175 4.176 4.350 0.002 0.000 0.266 244 T C 2.186 176.923 174.700 0.061 0.000 1.048 244 T CA 1.299 63.428 62.100 0.047 0.000 1.139 244 T CB -0.741 68.161 68.868 0.056 0.000 0.874 244 T HN 0.229 nan 8.240 nan 0.000 0.455 245 S N -0.294 115.497 115.700 0.151 0.000 2.356 245 S HA -0.062 4.409 4.470 0.002 0.000 0.223 245 S C 1.671 176.333 174.600 0.104 0.000 1.032 245 S CA 1.056 59.345 58.200 0.148 0.000 1.005 245 S CB -0.784 62.429 63.200 0.022 0.000 0.867 245 S HN 0.751 nan 8.310 nan 0.000 0.449 246 W N 1.464 122.797 121.300 0.055 0.000 2.402 246 W HA 0.028 4.689 4.660 0.002 0.000 0.286 246 W C 2.625 179.166 176.519 0.038 0.000 1.221 246 W CA 0.753 58.118 57.345 0.034 0.000 1.257 246 W CB -0.334 29.105 29.460 -0.034 0.000 1.120 246 W HN 0.413 nan 8.180 nan 0.000 0.551 247 A N -0.873 122.087 122.820 0.233 0.000 1.902 247 A HA -0.241 4.080 4.320 0.002 0.000 0.217 247 A C 1.593 179.204 177.584 0.045 0.000 1.181 247 A CA 1.547 53.628 52.037 0.074 0.000 0.623 247 A CB -1.284 17.665 19.000 -0.085 0.000 0.818 247 A HN 0.370 nan 8.150 nan 0.000 0.443 248 Y N 0.552 120.911 120.300 0.098 0.000 2.200 248 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 248 Y C 3.039 179.011 175.900 0.121 0.000 1.137 248 Y CA 1.114 59.265 58.100 0.084 0.000 1.163 248 Y CB -0.718 37.880 38.460 0.230 0.000 0.988 248 Y HN 0.266 nan 8.280 nan 0.000 0.518 249 S N -0.367 115.507 115.700 0.290 0.000 2.383 249 S HA -0.164 4.306 4.470 0.002 0.000 0.227 249 S C 2.311 177.030 174.600 0.200 0.000 1.026 249 S CA 0.916 59.226 58.200 0.184 0.000 0.981 249 S CB -0.529 62.564 63.200 -0.178 0.000 0.818 249 S HN 0.496 nan 8.310 nan 0.000 0.472 250 A N 1.335 124.319 122.820 0.273 0.000 1.898 250 A HA 0.061 4.381 4.320 0.002 0.000 0.216 250 A C 2.081 179.740 177.584 0.126 0.000 1.181 250 A CA 0.949 53.132 52.037 0.244 0.000 0.620 250 A CB -0.636 18.503 19.000 0.232 0.000 0.819 250 A HN 0.439 nan 8.150 nan 0.000 0.442 251 L N -0.484 120.773 121.223 0.056 0.000 2.046 251 L HA -0.204 4.137 4.340 0.002 0.000 0.208 251 L C 2.097 179.010 176.870 0.072 0.000 1.077 251 L CA 1.506 56.325 54.840 -0.034 0.000 0.747 251 L CB -0.624 41.175 42.059 -0.433 0.000 0.896 251 L HN 0.290 nan 8.230 nan 0.000 0.432 252 D N 0.165 120.626 120.400 0.103 0.000 2.144 252 D HA -0.156 4.485 4.640 0.002 0.000 0.199 252 D C 2.244 178.369 176.300 -0.291 0.000 0.984 252 D CA 1.186 55.181 54.000 -0.009 0.000 0.834 252 D CB -0.098 40.755 40.800 0.088 0.000 0.955 252 D HN 0.299 nan 8.370 nan 0.000 0.465 253 I N 0.123 120.605 120.570 -0.146 0.000 2.286 253 I HA -0.226 3.945 4.170 0.002 0.000 0.248 253 I C 2.188 178.339 176.117 0.056 0.000 1.115 253 I CA 0.633 61.894 61.300 -0.065 0.000 1.392 253 I CB -0.010 38.109 38.000 0.199 0.000 1.065 253 I HN -0.073 nan 8.210 nan 0.000 0.418 254 V N 0.592 120.562 119.914 0.094 0.000 2.331 254 V HA -0.082 4.039 4.120 0.002 0.000 0.242 254 V C 2.609 178.825 176.094 0.203 0.000 1.034 254 V CA 1.621 64.021 62.300 0.166 0.000 1.027 254 V CB -0.872 31.044 31.823 0.154 0.000 0.667 254 V HN 0.423 nan 8.190 nan 0.000 0.457 255 A N -0.472 122.445 122.820 0.162 0.000 2.019 255 A HA -0.169 4.152 4.320 0.002 0.000 0.219 255 A C 2.206 179.858 177.584 0.115 0.000 1.164 255 A CA 1.844 53.983 52.037 0.169 0.000 0.644 255 A CB -0.203 18.901 19.000 0.174 0.000 0.805 255 A HN 0.593 nan 8.150 nan 0.000 0.449 256 K N -2.169 118.269 120.400 0.063 0.000 2.324 256 K HA 0.159 4.480 4.320 0.002 0.000 0.222 256 K C 1.847 178.672 176.600 0.374 0.000 1.107 256 K CA 0.625 56.987 56.287 0.125 0.000 0.873 256 K CB -0.284 32.141 32.500 -0.125 0.000 1.270 256 K HN 0.365 nan 8.250 nan 0.000 0.456 257 Y N 1.696 122.216 120.300 0.366 0.000 2.133 257 Y HA -0.133 4.418 4.550 0.001 0.000 0.287 257 Y C 2.379 178.559 175.900 0.466 0.000 1.134 257 Y CA 0.546 58.895 58.100 0.415 0.000 1.133 257 Y CB -1.105 37.507 38.460 0.253 0.000 0.987 257 Y HN 0.150 nan 8.280 nan 0.000 0.502 258 I N -1.514 119.361 120.570 0.508 0.000 2.439 258 I HA -0.131 4.040 4.170 0.002 0.000 0.251 258 I C 2.240 178.594 176.117 0.394 0.000 1.139 258 I CA 0.967 62.549 61.300 0.469 0.000 1.438 258 I CB -0.831 37.384 38.000 0.358 0.000 1.085 258 I HN 0.062 nan 8.210 nan 0.000 0.427 259 F N 2.190 122.279 119.950 0.231 0.000 2.095 259 F HA -0.139 4.389 4.527 0.002 0.000 0.298 259 F C 2.358 178.227 175.800 0.115 0.000 1.104 259 F CA 1.993 60.083 58.000 0.150 0.000 1.232 259 F CB -0.686 38.401 39.000 0.145 0.000 0.987 259 F HN 0.134 nan 8.300 nan 0.000 0.475 260 A N 0.297 123.178 122.820 0.102 0.000 1.902 260 A HA -0.189 4.132 4.320 0.002 0.000 0.217 260 A C 2.143 179.503 177.584 -0.373 0.000 1.181 260 A CA 1.513 53.410 52.037 -0.234 0.000 0.623 260 A CB -1.637 17.303 19.000 -0.100 0.000 0.818 260 A HN 0.555 nan 8.150 nan 0.000 0.443 261 F N 0.793 120.642 119.950 -0.170 0.000 2.126 261 F HA -0.148 4.380 4.527 0.001 0.000 0.299 261 F C 1.902 177.671 175.800 -0.052 0.000 1.096 261 F CA 1.433 59.456 58.000 0.038 0.000 1.255 261 F CB -0.493 38.713 39.000 0.343 0.000 0.997 261 F HN 0.145 nan 8.300 nan 0.000 0.479 262 L N -0.861 120.282 121.223 -0.135 0.000 2.072 262 L HA -0.180 4.161 4.340 0.002 0.000 0.205 262 L C 2.414 179.134 176.870 -0.250 0.000 1.079 262 L CA 0.721 55.413 54.840 -0.246 0.000 0.752 262 L CB -0.907 41.060 42.059 -0.154 0.000 0.906 262 L HN 0.219 nan 8.230 nan 0.000 0.436 263 L N -0.215 120.790 121.223 -0.365 0.000 2.046 263 L HA -0.190 4.151 4.340 0.002 0.000 0.208 263 L C 2.256 179.035 176.870 -0.152 0.000 1.077 263 L CA 1.795 56.449 54.840 -0.310 0.000 0.747 263 L CB -0.573 41.168 42.059 -0.529 0.000 0.896 263 L HN 0.076 nan 8.230 nan 0.000 0.432 264 L N 0.033 121.130 121.223 -0.210 0.000 2.141 264 L HA -0.155 4.186 4.340 0.002 0.000 0.209 264 L C 2.426 179.238 176.870 -0.096 0.000 1.094 264 L CA 1.550 56.307 54.840 -0.138 0.000 0.763 264 L CB -1.504 40.450 42.059 -0.175 0.000 0.908 264 L HN 0.539 nan 8.230 nan 0.000 0.437 265 N N -0.999 117.614 118.700 -0.144 0.000 2.120 265 N HA -0.294 4.446 4.740 0.002 0.000 0.188 265 N C 2.159 177.609 175.510 -0.100 0.000 1.024 265 N CA 1.492 54.446 53.050 -0.161 0.000 0.852 265 N CB -0.073 38.230 38.487 -0.307 0.000 1.003 265 N HN 0.411 nan 8.380 nan 0.000 0.424 266 Y N 1.296 121.503 120.300 -0.155 0.000 2.153 266 Y HA -0.118 4.433 4.550 0.001 0.000 0.289 266 Y C 2.404 178.250 175.900 -0.090 0.000 1.127 266 Y CA 0.985 59.016 58.100 -0.113 0.000 1.131 266 Y CB -0.724 37.669 38.460 -0.112 0.000 0.995 266 Y HN 0.035 nan 8.280 nan 0.000 0.505 267 L N 0.192 121.332 121.223 -0.137 0.000 2.043 267 L HA -0.215 4.126 4.340 0.002 0.000 0.212 267 L C 2.498 179.225 176.870 -0.239 0.000 1.075 267 L CA 2.712 57.443 54.840 -0.183 0.000 0.752 267 L CB -1.402 40.638 42.059 -0.031 0.000 0.891 267 L HN 0.452 nan 8.230 nan 0.000 0.432 268 T N -2.626 111.821 114.554 -0.179 0.000 3.113 268 T HA -0.027 4.324 4.350 0.002 0.000 0.263 268 T C 1.513 176.108 174.700 -0.174 0.000 1.143 268 T CA 1.208 63.218 62.100 -0.149 0.000 1.090 268 T CB -0.176 68.629 68.868 -0.104 0.000 0.922 268 T HN 0.460 nan 8.240 nan 0.000 0.521 269 S N 0.852 116.400 115.700 -0.254 0.000 2.559 269 S HA 0.307 4.778 4.470 0.002 0.000 0.226 269 S C 0.720 175.143 174.600 -0.295 0.000 1.000 269 S CA -0.501 57.561 58.200 -0.230 0.000 0.948 269 S CB 0.289 63.368 63.200 -0.201 0.000 0.870 269 S HN 0.493 nan 8.310 nan 0.000 0.497 270 N N 1.104 119.552 118.700 -0.419 0.000 2.547 270 N HA 0.089 4.829 4.740 0.002 0.000 0.285 270 N C 0.656 176.012 175.510 -0.258 0.000 1.600 270 N CA 0.049 52.857 53.050 -0.404 0.000 0.872 270 N CB 0.797 38.816 38.487 -0.781 0.000 1.412 270 N HN 0.395 nan 8.380 nan 0.000 0.489 271 E N 1.296 121.387 120.200 -0.182 0.000 2.097 271 E HA -0.177 4.174 4.350 0.002 0.000 0.196 271 E C 1.842 178.399 176.600 -0.072 0.000 1.000 271 E CA 1.790 58.124 56.400 -0.109 0.000 0.804 271 E CB -0.010 29.638 29.700 -0.086 0.000 0.740 271 E HN 0.404 nan 8.360 nan 0.000 0.454 272 G N 0.242 109.000 108.800 -0.070 0.000 2.432 272 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 272 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 272 G C 1.637 176.519 174.900 -0.029 0.000 1.135 272 G CA 0.867 45.940 45.100 -0.045 0.000 0.767 272 G HN 0.251 nan 8.290 nan 0.000 0.550 273 V N 0.832 120.728 119.914 -0.029 0.000 2.407 273 V HA -0.147 3.974 4.120 0.002 0.000 0.248 273 V C 2.797 178.903 176.094 0.020 0.000 1.055 273 V CA 1.874 64.180 62.300 0.010 0.000 1.049 273 V CB -0.018 31.840 31.823 0.058 0.000 0.662 273 V HN 0.443 nan 8.190 nan 0.000 0.455 274 V N -1.971 117.953 119.914 0.016 0.000 3.578 274 V HA 0.140 4.261 4.120 0.002 0.000 0.290 274 V C 2.185 178.275 176.094 -0.006 0.000 1.376 274 V CA 0.753 63.062 62.300 0.015 0.000 1.083 274 V CB -0.093 31.754 31.823 0.039 0.000 0.911 274 V HN 0.532 nan 8.190 nan 0.000 0.433 275 S N 1.572 117.264 115.700 -0.014 0.000 2.387 275 S HA -0.057 4.414 4.470 0.002 0.000 0.230 275 S C 1.950 176.541 174.600 -0.014 0.000 1.035 275 S CA 1.334 59.524 58.200 -0.017 0.000 1.014 275 S CB -1.383 61.804 63.200 -0.020 0.000 0.836 275 S HN 1.390 nan 8.310 nan 0.000 0.466 276 G N 1.539 110.330 108.800 -0.014 0.000 2.896 276 G HA2 -0.189 3.772 3.960 0.002 0.000 0.656 276 G HA3 -0.189 3.772 3.960 0.002 0.000 0.656 276 G C 0.224 175.116 174.900 -0.013 0.000 1.036 276 G CA 1.054 46.145 45.100 -0.015 0.000 0.822 276 G HN 1.106 nan 8.290 nan 0.000 0.897 277 S N 0.000 115.692 115.700 -0.013 0.000 2.498 277 S HA 0.000 4.471 4.470 0.002 0.000 0.327 277 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 277 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517