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 1ssm_1_E DATA FIRST_RESID 2 DATA SEQUENCE TLDVWQHIRQ EAKELAENEP XLASFFHSTI LKHQNLGGAL SYLLANKLAN DATA SEQUENCE PIXPAISLRE IIEEAYQSNP SIIDCAACDI QAVRHRDPAV ELWSTPLLYL DATA SEQUENCE KGFHAIQSYR ITHYLWNQNR KSLALYLQNQ ISVAFDVDIH PAAKIGHGIX DATA SEQUENCE FDHATGIVVG ETSVIENDVS ILQGVTLGGT GKESGDRHPK VREGVXIGAG DATA SEQUENCE AKILGNIEVG KYAKIGANSV VLNPVPEYAT AAGVPARIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.018 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 2 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 3 L N 2.708 123.918 121.223 -0.021 0.000 2.187 3 L HA -0.063 4.277 4.340 0.000 0.000 0.213 3 L C 2.208 179.079 176.870 0.002 0.000 1.100 3 L CA 2.064 56.916 54.840 0.020 0.000 0.765 3 L CB -0.480 41.578 42.059 -0.002 0.000 0.904 3 L HN 0.604 nan 8.230 nan 0.000 0.437 4 D N -1.185 119.166 120.400 -0.081 0.000 2.354 4 D HA -0.064 4.576 4.640 0.000 0.000 0.209 4 D C 1.915 178.036 176.300 -0.299 0.000 1.015 4 D CA 0.383 54.266 54.000 -0.196 0.000 0.867 4 D CB 0.185 40.871 40.800 -0.190 0.000 0.933 4 D HN 0.151 nan 8.370 nan 0.000 0.520 5 V N 0.542 120.309 119.914 -0.245 0.000 2.407 5 V HA -0.114 4.006 4.120 0.000 0.000 0.245 5 V C 2.211 178.194 176.094 -0.185 0.000 1.041 5 V CA 1.169 63.222 62.300 -0.413 0.000 1.040 5 V CB -0.755 30.946 31.823 -0.203 0.000 0.671 5 V HN 0.388 nan 8.190 nan 0.000 0.455 6 W N 0.555 121.720 121.300 -0.225 0.000 2.317 6 W HA -0.272 4.388 4.660 0.000 0.000 0.318 6 W C 2.451 178.860 176.519 -0.184 0.000 1.227 6 W CA 1.765 59.012 57.345 -0.164 0.000 1.269 6 W CB -0.093 29.292 29.460 -0.124 0.000 1.155 6 W HN 0.246 nan 8.180 nan 0.000 0.484 7 Q N -0.177 119.444 119.800 -0.298 0.000 2.084 7 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 7 Q C 1.870 177.587 176.000 -0.473 0.000 0.978 7 Q CA 2.025 57.554 55.803 -0.457 0.000 0.844 7 Q CB -1.228 27.298 28.738 -0.353 0.000 0.898 7 Q HN 0.618 nan 8.270 nan 0.000 0.426 8 H N -0.162 118.637 119.070 -0.452 0.000 2.387 8 H HA -0.044 4.512 4.556 0.000 0.000 0.299 8 H C 2.113 177.211 175.328 -0.383 0.000 1.099 8 H CA 1.188 56.960 56.048 -0.460 0.000 1.315 8 H CB 0.066 29.308 29.762 -0.866 0.000 1.380 8 H HN 0.153 nan 8.280 nan 0.000 0.513 9 I N 0.237 120.625 120.570 -0.302 0.000 2.179 9 I HA -0.265 3.905 4.170 0.000 0.000 0.242 9 I C 2.379 178.233 176.117 -0.438 0.000 1.088 9 I CA 1.214 62.349 61.300 -0.274 0.000 1.357 9 I CB -0.240 37.636 38.000 -0.206 0.000 1.051 9 I HN 0.234 nan 8.210 nan 0.000 0.409 10 R N 0.715 120.777 120.500 -0.729 0.000 2.081 10 R HA -0.236 4.104 4.340 0.000 0.000 0.235 10 R C 2.385 178.446 176.300 -0.399 0.000 1.131 10 R CA 1.947 57.637 56.100 -0.685 0.000 0.960 10 R CB -0.378 29.435 30.300 -0.811 0.000 0.856 10 R HN 0.579 nan 8.270 nan 0.000 0.436 11 Q N 0.523 120.130 119.800 -0.322 0.000 2.119 11 Q HA -0.135 4.206 4.340 0.000 0.000 0.201 11 Q C 1.464 177.364 176.000 -0.168 0.000 0.972 11 Q CA 1.453 57.132 55.803 -0.207 0.000 0.847 11 Q CB -0.098 28.546 28.738 -0.156 0.000 0.903 11 Q HN 0.359 nan 8.270 nan 0.000 0.433 12 E N 1.121 121.229 120.200 -0.152 0.000 2.072 12 E HA -0.148 4.202 4.350 0.000 0.000 0.191 12 E C 2.135 178.579 176.600 -0.260 0.000 0.985 12 E CA 0.976 57.293 56.400 -0.139 0.000 0.801 12 E CB -0.204 29.451 29.700 -0.075 0.000 0.750 12 E HN 0.549 nan 8.360 nan 0.000 0.452 13 A N 1.618 124.251 122.820 -0.313 0.000 1.978 13 A HA -0.261 4.059 4.320 0.000 0.000 0.220 13 A C 1.873 179.204 177.584 -0.422 0.000 1.170 13 A CA 1.592 53.362 52.037 -0.445 0.000 0.636 13 A CB -0.324 18.484 19.000 -0.320 0.000 0.810 13 A HN 0.089 nan 8.150 nan 0.000 0.448 14 K N -0.596 119.634 120.400 -0.284 0.000 2.155 14 K HA -0.065 4.255 4.320 0.000 0.000 0.203 14 K C 1.843 178.346 176.600 -0.161 0.000 1.052 14 K CA 1.108 57.275 56.287 -0.200 0.000 0.948 14 K CB -0.067 32.347 32.500 -0.144 0.000 0.728 14 K HN 0.439 nan 8.250 nan 0.000 0.448 15 E N 0.982 121.076 120.200 -0.176 0.000 2.028 15 E HA -0.129 4.221 4.350 0.000 0.000 0.190 15 E C 2.066 178.574 176.600 -0.152 0.000 0.984 15 E CA 0.779 57.104 56.400 -0.126 0.000 0.800 15 E CB -0.196 29.439 29.700 -0.107 0.000 0.758 15 E HN 0.085 nan 8.360 nan 0.000 0.448 16 L N 1.164 122.211 121.223 -0.293 0.000 2.081 16 L HA -0.177 4.163 4.340 0.000 0.000 0.212 16 L C 2.334 179.060 176.870 -0.240 0.000 1.080 16 L CA 1.802 56.406 54.840 -0.393 0.000 0.754 16 L CB -1.272 40.212 42.059 -0.959 0.000 0.893 16 L HN 0.053 nan 8.230 nan 0.000 0.433 17 A N -1.534 121.141 122.820 -0.241 0.000 1.898 17 A HA -0.169 4.151 4.320 0.000 0.000 0.216 17 A C 2.264 179.928 177.584 0.133 0.000 1.181 17 A CA 1.327 53.447 52.037 0.138 0.000 0.620 17 A CB -0.395 18.656 19.000 0.086 0.000 0.819 17 A HN 0.393 nan 8.150 nan 0.000 0.442 18 E N 0.298 120.525 120.200 0.044 0.000 2.110 18 E HA -0.163 4.187 4.350 0.000 0.000 0.193 18 E C 1.510 178.146 176.600 0.059 0.000 0.988 18 E CA 1.416 57.846 56.400 0.050 0.000 0.804 18 E CB -0.344 29.365 29.700 0.015 0.000 0.745 18 E HN 0.801 nan 8.360 nan 0.000 0.458 19 N N 0.259 118.989 118.700 0.050 0.000 2.463 19 N HA -0.090 4.650 4.740 0.000 0.000 0.181 19 N C 0.140 175.709 175.510 0.097 0.000 1.078 19 N CA 0.134 53.219 53.050 0.060 0.000 0.902 19 N CB 0.337 38.847 38.487 0.040 0.000 0.970 19 N HN -0.104 nan 8.380 nan 0.000 0.451 20 E N 0.876 121.168 120.200 0.154 0.000 2.580 20 E HA 0.305 4.656 4.350 0.000 0.000 0.248 20 E C -2.653 174.064 176.600 0.194 0.000 1.018 20 E CA -2.540 53.968 56.400 0.180 0.000 0.775 20 E CB 0.788 30.636 29.700 0.247 0.000 1.378 20 E HN -0.085 nan 8.360 nan 0.000 0.401 24 A N 0.095 123.077 122.820 0.271 0.000 1.841 24 A HA -0.199 4.121 4.320 0.000 0.000 0.216 24 A C 2.303 180.107 177.584 0.367 0.000 1.199 24 A CA 2.557 54.829 52.037 0.392 0.000 0.621 24 A CB -0.898 18.297 19.000 0.326 0.000 0.835 24 A HN 0.648 nan 8.150 nan 0.000 0.445 25 S N -0.703 115.149 115.700 0.253 0.000 2.389 25 S HA -0.305 4.165 4.470 0.000 0.000 0.231 25 S C 1.836 176.553 174.600 0.195 0.000 1.052 25 S CA 1.956 60.280 58.200 0.206 0.000 1.053 25 S CB -0.986 62.298 63.200 0.141 0.000 0.886 25 S HN 0.689 nan 8.310 nan 0.000 0.456 26 F N 1.965 121.916 119.950 0.001 0.000 2.075 26 F HA 0.018 4.545 4.527 0.000 0.000 0.297 26 F C 1.901 177.653 175.800 -0.080 0.000 1.113 26 F CA 1.326 59.274 58.000 -0.086 0.000 1.218 26 F CB -0.672 38.174 39.000 -0.257 0.000 0.984 26 F HN 0.215 nan 8.300 nan 0.000 0.472 27 F N -0.418 119.545 119.950 0.022 0.000 2.171 27 F HA -0.238 4.290 4.527 0.000 0.000 0.300 27 F C 2.729 178.372 175.800 -0.262 0.000 1.090 27 F CA 1.371 59.266 58.000 -0.175 0.000 1.293 27 F CB -0.657 38.304 39.000 -0.065 0.000 1.013 27 F HN 0.099 nan 8.300 nan 0.000 0.486 28 H N -0.891 118.226 119.070 0.078 0.000 2.326 28 H HA -0.087 4.469 4.556 0.000 0.000 0.301 28 H C 2.460 177.710 175.328 -0.130 0.000 1.081 28 H CA 1.649 57.690 56.048 -0.012 0.000 1.334 28 H CB -0.397 29.365 29.762 0.000 0.000 1.385 28 H HN 0.152 nan 8.280 nan 0.000 0.504 29 S N -0.081 115.587 115.700 -0.054 0.000 2.383 29 S HA -0.119 4.352 4.470 0.000 0.000 0.227 29 S C 2.336 176.668 174.600 -0.447 0.000 1.026 29 S CA 1.796 59.846 58.200 -0.250 0.000 0.981 29 S CB -0.179 62.980 63.200 -0.068 0.000 0.818 29 S HN 0.694 nan 8.310 nan 0.000 0.472 30 T N -1.136 113.245 114.554 -0.288 0.000 3.035 30 T HA 0.304 4.654 4.350 0.000 0.000 0.259 30 T C 1.526 176.288 174.700 0.104 0.000 1.078 30 T CA 0.448 62.458 62.100 -0.150 0.000 1.132 30 T CB -0.069 68.604 68.868 -0.325 0.000 0.900 30 T HN 0.333 nan 8.240 nan 0.000 0.480 31 I N -0.711 119.931 120.570 0.120 0.000 3.746 31 I HA 0.295 4.465 4.170 0.000 0.000 0.262 31 I C 1.992 178.231 176.117 0.205 0.000 1.153 31 I CA -0.104 61.356 61.300 0.268 0.000 1.395 31 I CB 0.266 38.292 38.000 0.043 0.000 1.589 31 I HN 0.007 nan 8.210 nan 0.000 0.441 32 L N 1.931 123.136 121.223 -0.030 0.000 2.127 32 L HA -0.220 4.120 4.340 0.000 0.000 0.211 32 L C 2.376 179.244 176.870 -0.003 0.000 1.089 32 L CA 1.733 56.526 54.840 -0.078 0.000 0.757 32 L CB -0.620 41.281 42.059 -0.262 0.000 0.899 32 L HN 0.360 nan 8.230 nan 0.000 0.434 33 K N -1.094 119.246 120.400 -0.101 0.000 2.459 33 K HA -0.010 4.310 4.320 0.000 0.000 0.193 33 K C 0.360 176.784 176.600 -0.293 0.000 1.030 33 K CA 0.256 56.411 56.287 -0.219 0.000 1.026 33 K CB 0.070 32.362 32.500 -0.346 0.000 0.809 33 K HN 0.307 nan 8.250 nan 0.000 0.504 34 H N 0.573 119.714 119.070 0.119 0.000 2.525 34 H HA 0.133 4.689 4.556 0.000 0.000 0.340 34 H C 0.035 175.519 175.328 0.261 0.000 1.168 34 H CA -0.549 55.578 56.048 0.131 0.000 1.247 34 H CB 2.051 31.869 29.762 0.093 0.000 1.568 34 H HN 0.050 nan 8.280 nan 0.000 0.536 35 Q N 0.505 120.441 119.800 0.227 0.000 2.376 35 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 35 Q C -0.285 175.701 176.000 -0.022 0.000 0.921 35 Q CA 0.461 56.379 55.803 0.192 0.000 0.911 35 Q CB 0.395 29.178 28.738 0.076 0.000 1.032 35 Q HN 0.680 nan 8.270 nan 0.000 0.510 36 N N -2.389 115.991 118.700 -0.535 0.000 2.774 36 N HA 0.193 4.933 4.740 0.000 0.000 0.264 36 N C -0.305 174.139 175.510 -1.776 0.000 1.415 36 N CA -0.680 51.656 53.050 -1.190 0.000 0.815 36 N CB 0.272 38.424 38.487 -0.558 0.000 1.514 36 N HN -0.141 nan 8.380 nan 0.000 0.523 37 L N 0.186 120.460 121.223 -1.582 0.000 2.201 37 L HA 0.248 4.588 4.340 0.000 0.000 0.212 37 L C 1.860 178.397 176.870 -0.556 0.000 1.105 37 L CA 2.027 56.268 54.840 -0.999 0.000 0.775 37 L CB -1.052 40.777 42.059 -0.384 0.000 0.913 37 L HN 0.903 nan 8.230 nan 0.000 0.440 38 G N -1.048 107.454 108.800 -0.496 0.000 2.421 38 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 38 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 38 G C 1.534 176.357 174.900 -0.128 0.000 1.171 38 G CA 0.541 45.455 45.100 -0.310 0.000 0.775 38 G HN 0.550 nan 8.290 nan 0.000 0.543 39 G N 1.089 109.756 108.800 -0.222 0.000 2.440 39 G HA2 0.028 3.988 3.960 0.000 0.000 0.218 39 G HA3 0.028 3.988 3.960 0.000 0.000 0.218 39 G C 2.045 176.683 174.900 -0.436 0.000 1.154 39 G CA 1.644 46.656 45.100 -0.146 0.000 0.767 39 G HN 0.654 nan 8.290 nan 0.000 0.552 40 A N 0.309 122.765 122.820 -0.607 0.000 1.873 40 A HA 0.123 4.443 4.320 0.000 0.000 0.215 40 A C 2.367 179.859 177.584 -0.153 0.000 1.186 40 A CA 1.567 53.231 52.037 -0.623 0.000 0.616 40 A CB -0.517 18.392 19.000 -0.152 0.000 0.823 40 A HN 0.389 nan 8.150 nan 0.000 0.442 41 L N 0.876 122.075 121.223 -0.039 0.000 2.079 41 L HA -0.171 4.170 4.340 0.000 0.000 0.210 41 L C 2.818 179.778 176.870 0.150 0.000 1.081 41 L CA 2.627 57.536 54.840 0.115 0.000 0.752 41 L CB -0.439 41.700 42.059 0.132 0.000 0.896 41 L HN 0.534 nan 8.230 nan 0.000 0.433 42 S N -1.999 113.799 115.700 0.164 0.000 2.387 42 S HA -0.261 4.209 4.470 0.000 0.000 0.226 42 S C 2.113 176.742 174.600 0.048 0.000 1.026 42 S CA 1.042 59.294 58.200 0.088 0.000 0.972 42 S CB -1.153 62.078 63.200 0.051 0.000 0.814 42 S HN 0.571 nan 8.310 nan 0.000 0.477 43 Y N 2.167 122.429 120.300 -0.064 0.000 2.200 43 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 43 Y C 1.961 177.864 175.900 0.004 0.000 1.137 43 Y CA 1.272 59.359 58.100 -0.021 0.000 1.163 43 Y CB -0.438 38.001 38.460 -0.036 0.000 0.988 43 Y HN 0.207 nan 8.280 nan 0.000 0.518 44 L N -0.546 120.753 121.223 0.126 0.000 2.027 44 L HA -0.241 4.099 4.340 0.000 0.000 0.206 44 L C 2.458 179.309 176.870 -0.031 0.000 1.074 44 L CA 1.394 56.267 54.840 0.055 0.000 0.745 44 L CB -0.611 41.502 42.059 0.091 0.000 0.898 44 L HN 0.268 nan 8.230 nan 0.000 0.433 45 L N -0.841 120.384 121.223 0.003 0.000 2.027 45 L HA -0.185 4.155 4.340 0.000 0.000 0.206 45 L C 2.865 179.741 176.870 0.011 0.000 1.074 45 L CA 1.140 56.008 54.840 0.045 0.000 0.745 45 L CB -0.857 41.244 42.059 0.069 0.000 0.898 45 L HN 0.247 nan 8.230 nan 0.000 0.433 46 A N 0.184 122.976 122.820 -0.047 0.000 1.908 46 A HA -0.236 4.084 4.320 0.000 0.000 0.218 46 A C 2.128 179.654 177.584 -0.098 0.000 1.181 46 A CA 2.001 53.995 52.037 -0.072 0.000 0.627 46 A CB -0.641 18.300 19.000 -0.098 0.000 0.818 46 A HN 0.457 nan 8.150 nan 0.000 0.445 47 N N -0.386 118.214 118.700 -0.168 0.000 2.142 47 N HA -0.105 4.635 4.740 0.000 0.000 0.186 47 N C 1.687 177.161 175.510 -0.059 0.000 1.023 47 N CA 1.428 54.385 53.050 -0.155 0.000 0.852 47 N CB -0.211 38.124 38.487 -0.253 0.000 0.998 47 N HN 0.545 nan 8.380 nan 0.000 0.424 48 K N 0.560 120.949 120.400 -0.017 0.000 2.155 48 K HA 0.059 4.379 4.320 0.000 0.000 0.203 48 K C 1.757 178.303 176.600 -0.090 0.000 1.052 48 K CA 0.582 56.881 56.287 0.019 0.000 0.948 48 K CB 0.089 32.702 32.500 0.187 0.000 0.728 48 K HN 0.125 nan 8.250 nan 0.000 0.448 49 L N 0.545 121.725 121.223 -0.071 0.000 2.567 49 L HA 0.160 4.500 4.340 0.000 0.000 0.225 49 L C 0.751 177.585 176.870 -0.060 0.000 1.119 49 L CA -0.586 54.184 54.840 -0.117 0.000 0.871 49 L CB -0.005 42.026 42.059 -0.046 0.000 1.036 49 L HN 0.014 nan 8.230 nan 0.000 0.459 50 A N 1.614 124.410 122.820 -0.040 0.000 2.483 50 A HA 0.314 4.634 4.320 0.000 0.000 0.238 50 A C 0.022 177.601 177.584 -0.009 0.000 1.070 50 A CA 0.172 52.200 52.037 -0.014 0.000 0.770 50 A CB -0.075 18.907 19.000 -0.029 0.000 1.008 50 A HN 0.580 nan 8.150 nan 0.000 0.497 51 N N -0.159 118.551 118.700 0.018 0.000 2.934 51 N HA 0.540 5.280 4.740 0.000 0.000 0.253 51 N C -2.835 172.688 175.510 0.021 0.000 1.466 51 N CA -1.387 51.673 53.050 0.017 0.000 0.858 51 N CB 0.509 39.011 38.487 0.026 0.000 1.459 51 N HN 0.079 nan 8.380 nan 0.000 0.532 52 P HA 0.056 nan 4.420 nan 0.000 0.219 52 P C -0.010 177.298 177.300 0.013 0.000 1.146 52 P CA 0.947 64.054 63.100 0.012 0.000 0.808 52 P CB 0.184 31.890 31.700 0.010 0.000 0.779 56 A N 0.021 122.824 122.820 -0.028 0.000 1.908 56 A HA -0.162 4.158 4.320 0.000 0.000 0.218 56 A C 1.872 179.428 177.584 -0.046 0.000 1.181 56 A CA 2.051 54.056 52.037 -0.052 0.000 0.627 56 A CB -0.889 18.054 19.000 -0.095 0.000 0.818 56 A HN 0.641 nan 8.150 nan 0.000 0.445 57 I N -0.386 120.165 120.570 -0.031 0.000 2.264 57 I HA -0.231 3.939 4.170 0.000 0.000 0.248 57 I C 2.244 178.347 176.117 -0.024 0.000 1.111 57 I CA 1.839 63.127 61.300 -0.020 0.000 1.382 57 I CB -0.001 37.994 38.000 -0.008 0.000 1.060 57 I HN 0.261 nan 8.210 nan 0.000 0.418 58 S N 0.611 116.293 115.700 -0.029 0.000 2.428 58 S HA -0.011 4.459 4.470 0.000 0.000 0.230 58 S C 1.752 176.328 174.600 -0.040 0.000 1.014 58 S CA 0.928 59.106 58.200 -0.037 0.000 0.957 58 S CB -0.127 63.044 63.200 -0.049 0.000 0.784 58 S HN 0.431 nan 8.310 nan 0.000 0.499 59 L N 0.399 121.604 121.223 -0.031 0.000 2.307 59 L HA 0.191 4.532 4.340 0.000 0.000 0.211 59 L C 2.558 179.397 176.870 -0.050 0.000 1.099 59 L CA 0.395 55.219 54.840 -0.026 0.000 0.816 59 L CB -0.320 41.739 42.059 0.001 0.000 0.952 59 L HN 0.176 nan 8.230 nan 0.000 0.455 60 R N 0.905 121.373 120.500 -0.053 0.000 2.075 60 R HA -0.217 4.123 4.340 0.000 0.000 0.232 60 R C 2.177 178.433 176.300 -0.075 0.000 1.126 60 R CA 1.740 57.802 56.100 -0.064 0.000 0.963 60 R CB -0.033 30.249 30.300 -0.031 0.000 0.858 60 R HN 0.336 nan 8.270 nan 0.000 0.435 61 E N 0.411 120.581 120.200 -0.051 0.000 2.097 61 E HA -0.223 4.127 4.350 0.000 0.000 0.196 61 E C 1.922 178.483 176.600 -0.066 0.000 1.000 61 E CA 1.571 57.943 56.400 -0.047 0.000 0.804 61 E CB -0.110 29.571 29.700 -0.032 0.000 0.740 61 E HN 0.415 nan 8.360 nan 0.000 0.454 62 I N 0.656 121.187 120.570 -0.066 0.000 2.315 62 I HA -0.257 3.913 4.170 0.000 0.000 0.248 62 I C 2.192 178.237 176.117 -0.120 0.000 1.117 62 I CA 0.852 62.116 61.300 -0.059 0.000 1.404 62 I CB -0.093 37.887 38.000 -0.033 0.000 1.071 62 I HN 0.242 nan 8.210 nan 0.000 0.419 63 I N 0.164 120.612 120.570 -0.204 0.000 2.406 63 I HA -0.195 3.975 4.170 0.000 0.000 0.249 63 I C 2.234 177.973 176.117 -0.629 0.000 1.122 63 I CA 1.138 62.174 61.300 -0.439 0.000 1.431 63 I CB -0.407 37.309 38.000 -0.473 0.000 1.087 63 I HN 0.207 nan 8.210 nan 0.000 0.424 64 E N 0.758 120.750 120.200 -0.346 0.000 2.204 64 E HA -0.259 4.091 4.350 0.000 0.000 0.194 64 E C 1.944 178.469 176.600 -0.125 0.000 0.989 64 E CA 1.083 57.365 56.400 -0.197 0.000 0.824 64 E CB -0.030 29.628 29.700 -0.069 0.000 0.756 64 E HN 0.376 nan 8.360 nan 0.000 0.477 65 E N 1.692 121.817 120.200 -0.124 0.000 2.047 65 E HA -0.143 4.208 4.350 0.000 0.000 0.191 65 E C 1.862 178.376 176.600 -0.143 0.000 0.987 65 E CA 1.647 58.004 56.400 -0.071 0.000 0.799 65 E CB -0.345 29.346 29.700 -0.014 0.000 0.752 65 E HN 0.155 nan 8.360 nan 0.000 0.449 66 A N -0.284 122.380 122.820 -0.260 0.000 2.019 66 A HA -0.122 4.198 4.320 0.000 0.000 0.219 66 A C 2.232 179.620 177.584 -0.327 0.000 1.164 66 A CA 1.325 52.987 52.037 -0.625 0.000 0.644 66 A CB -0.953 17.720 19.000 -0.545 0.000 0.805 66 A HN 0.525 nan 8.150 nan 0.000 0.449 67 Y N -1.389 118.750 120.300 -0.267 0.000 2.395 67 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 67 Y C 2.803 178.600 175.900 -0.170 0.000 1.123 67 Y CA 0.904 58.885 58.100 -0.199 0.000 1.227 67 Y CB 0.094 38.469 38.460 -0.141 0.000 1.012 67 Y HN 0.397 nan 8.280 nan 0.000 0.552 68 Q N -0.256 119.551 119.800 0.012 0.000 2.250 68 Q HA -0.070 4.271 4.340 0.000 0.000 0.200 68 Q C 1.687 177.657 176.000 -0.050 0.000 0.941 68 Q CA 0.821 56.612 55.803 -0.020 0.000 0.872 68 Q CB 0.231 28.960 28.738 -0.014 0.000 0.965 68 Q HN 0.278 nan 8.270 nan 0.000 0.480 69 S N 1.135 116.773 115.700 -0.103 0.000 2.593 69 S HA 0.054 4.525 4.470 0.000 0.000 0.217 69 S C 0.253 174.793 174.600 -0.099 0.000 0.966 69 S CA -0.044 58.110 58.200 -0.076 0.000 0.914 69 S CB 0.125 63.317 63.200 -0.014 0.000 0.776 69 S HN 0.211 nan 8.310 nan 0.000 0.523 70 N N 0.610 119.221 118.700 -0.148 0.000 3.153 70 N HA 0.191 4.931 4.740 0.000 0.000 0.208 70 N C -3.114 172.342 175.510 -0.090 0.000 1.462 70 N CA -1.114 51.874 53.050 -0.104 0.000 0.754 70 N CB 1.024 39.419 38.487 -0.153 0.000 1.558 70 N HN -0.163 nan 8.380 nan 0.000 0.605 71 P HA -0.012 nan 4.420 nan 0.000 0.237 71 P C 1.305 178.536 177.300 -0.115 0.000 1.178 71 P CA 0.676 63.711 63.100 -0.108 0.000 0.766 71 P CB 0.272 31.916 31.700 -0.094 0.000 0.876 72 S N -0.412 115.246 115.700 -0.070 0.000 2.382 72 S HA -0.189 4.281 4.470 0.000 0.000 0.228 72 S C 1.913 176.470 174.600 -0.073 0.000 1.027 72 S CA 0.919 59.085 58.200 -0.057 0.000 0.991 72 S CB -1.644 61.550 63.200 -0.010 0.000 0.823 72 S HN 0.073 nan 8.310 nan 0.000 0.469 73 I N 1.875 122.403 120.570 -0.071 0.000 2.113 73 I HA -0.275 3.895 4.170 0.000 0.000 0.242 73 I C 2.443 178.463 176.117 -0.162 0.000 1.057 73 I CA 2.045 63.301 61.300 -0.072 0.000 1.314 73 I CB -0.568 37.413 38.000 -0.032 0.000 1.022 73 I HN 0.342 nan 8.210 nan 0.000 0.408 74 I N 0.185 120.571 120.570 -0.308 0.000 2.226 74 I HA -0.283 3.887 4.170 0.000 0.000 0.245 74 I C 2.118 178.134 176.117 -0.169 0.000 1.100 74 I CA 1.242 62.339 61.300 -0.338 0.000 1.374 74 I CB -0.647 37.080 38.000 -0.454 0.000 1.057 74 I HN 0.258 nan 8.210 nan 0.000 0.413 75 D N 0.871 121.185 120.400 -0.143 0.000 2.104 75 D HA -0.180 4.460 4.640 0.000 0.000 0.194 75 D C 2.300 178.548 176.300 -0.086 0.000 0.994 75 D CA 1.448 55.383 54.000 -0.108 0.000 0.830 75 D CB -0.470 40.263 40.800 -0.112 0.000 0.959 75 D HN 0.382 nan 8.370 nan 0.000 0.452 76 C N 1.199 120.457 119.300 -0.070 0.000 2.411 76 C HA -0.077 4.383 4.460 0.000 0.000 0.279 76 C C 2.909 177.930 174.990 0.050 0.000 1.288 76 C CA 0.697 59.708 59.018 -0.012 0.000 1.764 76 C CB -1.039 26.732 27.740 0.051 0.000 1.974 76 C HN 0.369 nan 8.230 nan 0.000 0.498 77 A N 0.437 123.281 122.820 0.040 0.000 1.898 77 A HA 0.111 4.431 4.320 0.000 0.000 0.216 77 A C 2.383 180.099 177.584 0.219 0.000 1.181 77 A CA 1.936 54.069 52.037 0.161 0.000 0.620 77 A CB -0.891 18.181 19.000 0.119 0.000 0.819 77 A HN 0.551 nan 8.150 nan 0.000 0.442 78 A N -0.774 122.106 122.820 0.100 0.000 1.877 78 A HA -0.196 4.124 4.320 0.000 0.000 0.216 78 A C 2.259 179.913 177.584 0.116 0.000 1.186 78 A CA 1.738 53.834 52.037 0.097 0.000 0.620 78 A CB -1.355 17.662 19.000 0.030 0.000 0.822 78 A HN 0.624 nan 8.150 nan 0.000 0.443 79 C N -0.248 119.091 119.300 0.066 0.000 2.419 79 C HA -0.068 4.392 4.460 0.000 0.000 0.281 79 C C 2.159 177.233 174.990 0.140 0.000 1.336 79 C CA 0.918 59.984 59.018 0.079 0.000 1.770 79 C CB -1.184 26.557 27.740 0.003 0.000 1.929 79 C HN 0.572 nan 8.230 nan 0.000 0.509 80 D N 0.866 121.371 120.400 0.175 0.000 2.162 80 D HA 0.014 4.654 4.640 0.000 0.000 0.203 80 D C 2.007 178.400 176.300 0.156 0.000 0.967 80 D CA 0.865 54.984 54.000 0.198 0.000 0.840 80 D CB -0.296 40.677 40.800 0.290 0.000 0.972 80 D HN 0.429 nan 8.370 nan 0.000 0.482 81 I N 0.898 121.547 120.570 0.130 0.000 2.163 81 I HA -0.299 3.871 4.170 0.000 0.000 0.243 81 I C 2.458 178.618 176.117 0.072 0.000 1.085 81 I CA 1.171 62.471 61.300 0.000 0.000 1.347 81 I CB -0.259 37.770 38.000 0.048 0.000 1.044 81 I HN 0.005 nan 8.210 nan 0.000 0.408 82 Q N 0.554 120.456 119.800 0.170 0.000 2.061 82 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 82 Q C 2.480 178.497 176.000 0.029 0.000 0.984 82 Q CA 1.933 57.812 55.803 0.127 0.000 0.846 82 Q CB -0.291 28.575 28.738 0.214 0.000 0.902 82 Q HN 0.588 nan 8.270 nan 0.000 0.421 83 A N 0.312 123.168 122.820 0.061 0.000 1.859 83 A HA -0.214 4.107 4.320 0.000 0.000 0.217 83 A C 2.327 179.953 177.584 0.071 0.000 1.198 83 A CA 1.938 54.018 52.037 0.073 0.000 0.629 83 A CB -1.051 17.996 19.000 0.079 0.000 0.830 83 A HN 0.248 nan 8.150 nan 0.000 0.446 84 V N -0.105 119.825 119.914 0.027 0.000 2.287 84 V HA -0.284 3.836 4.120 0.000 0.000 0.248 84 V C 2.646 178.706 176.094 -0.056 0.000 1.053 84 V CA 2.380 64.672 62.300 -0.013 0.000 1.027 84 V CB -0.880 30.915 31.823 -0.046 0.000 0.646 84 V HN 0.629 nan 8.190 nan 0.000 0.447 85 R N -0.577 119.861 120.500 -0.104 0.000 2.094 85 R HA -0.240 4.100 4.340 0.000 0.000 0.239 85 R C 2.545 178.760 176.300 -0.142 0.000 1.137 85 R CA 2.146 58.123 56.100 -0.205 0.000 0.943 85 R CB -0.480 29.556 30.300 -0.439 0.000 0.850 85 R HN 0.751 nan 8.270 nan 0.000 0.433 86 H N 0.037 118.999 119.070 -0.181 0.000 2.470 86 H HA 0.048 4.604 4.556 0.000 0.000 0.289 86 H C 1.277 176.560 175.328 -0.076 0.000 1.033 86 H CA 1.017 56.987 56.048 -0.129 0.000 1.331 86 H CB 0.265 29.971 29.762 -0.092 0.000 1.414 86 H HN 0.175 nan 8.280 nan 0.000 0.545 87 R N 0.131 120.621 120.500 -0.017 0.000 2.290 87 R HA 0.014 4.355 4.340 0.000 0.000 0.197 87 R C -0.070 176.181 176.300 -0.081 0.000 0.913 87 R CA 0.460 56.517 56.100 -0.071 0.000 1.040 87 R CB 0.496 30.841 30.300 0.076 0.000 0.992 87 R HN 0.162 nan 8.270 nan 0.000 0.500 88 D N 0.781 121.133 120.400 -0.079 0.000 2.483 88 D HA 0.178 4.818 4.640 0.000 0.000 0.281 88 D C -2.052 174.196 176.300 -0.087 0.000 1.174 88 D CA -2.520 51.437 54.000 -0.072 0.000 0.938 88 D CB 1.274 42.034 40.800 -0.066 0.000 1.002 88 D HN -0.198 nan 8.370 nan 0.000 0.501 89 P HA -0.175 nan 4.420 nan 0.000 0.221 89 P C 0.937 178.194 177.300 -0.072 0.000 1.140 89 P CA 1.200 64.241 63.100 -0.097 0.000 0.797 89 P CB 0.244 31.889 31.700 -0.091 0.000 0.756 90 A N -1.519 121.269 122.820 -0.054 0.000 2.119 90 A HA 0.023 4.343 4.320 0.000 0.000 0.216 90 A C 1.019 178.578 177.584 -0.041 0.000 1.152 90 A CA 0.616 52.632 52.037 -0.035 0.000 0.708 90 A CB -0.371 18.622 19.000 -0.013 0.000 0.805 90 A HN 0.075 nan 8.150 nan 0.000 0.460 91 V N 1.437 121.312 119.914 -0.065 0.000 2.350 91 V HA 0.166 4.286 4.120 0.000 0.000 0.276 91 V C 0.828 176.850 176.094 -0.120 0.000 1.028 91 V CA 0.058 62.313 62.300 -0.074 0.000 0.860 91 V CB 1.100 32.873 31.823 -0.085 0.000 0.990 91 V HN 0.780 nan 8.190 nan 0.000 0.453 92 E N 5.242 125.378 120.200 -0.106 0.000 2.290 92 E HA 0.213 4.563 4.350 0.000 0.000 0.199 92 E C 0.269 176.748 176.600 -0.202 0.000 0.912 92 E CA -0.216 56.093 56.400 -0.152 0.000 0.924 92 E CB 0.321 29.963 29.700 -0.097 0.000 0.901 92 E HN 0.492 nan 8.360 nan 0.000 0.487 93 L N 1.408 122.567 121.223 -0.107 0.000 2.380 93 L HA 0.116 4.456 4.340 0.000 0.000 0.273 93 L C 0.437 177.273 176.870 -0.057 0.000 1.138 93 L CA -0.559 54.248 54.840 -0.054 0.000 0.832 93 L CB 0.424 42.502 42.059 0.031 0.000 1.124 93 L HN 0.215 nan 8.230 nan 0.000 0.454 94 W N 0.535 121.781 121.300 -0.090 0.000 2.425 94 W HA -0.144 4.516 4.660 0.000 0.000 0.277 94 W C 2.665 179.118 176.519 -0.110 0.000 1.231 94 W CA 0.943 58.230 57.345 -0.096 0.000 1.248 94 W CB -0.249 29.163 29.460 -0.080 0.000 1.117 94 W HN 0.725 nan 8.180 nan 0.000 0.568 95 S N -1.571 114.219 115.700 0.149 0.000 2.436 95 S HA -0.117 4.353 4.470 0.000 0.000 0.228 95 S C 1.623 176.180 174.600 -0.072 0.000 1.014 95 S CA 1.387 59.603 58.200 0.026 0.000 0.950 95 S CB -0.953 62.251 63.200 0.006 0.000 0.784 95 S HN 0.136 nan 8.310 nan 0.000 0.504 96 T N 3.930 118.467 114.554 -0.030 0.000 2.624 96 T HA -0.056 4.295 4.350 0.000 0.000 0.268 96 T C -0.639 173.999 174.700 -0.104 0.000 1.041 96 T CA 2.010 64.104 62.100 -0.009 0.000 1.159 96 T CB -1.482 67.453 68.868 0.111 0.000 0.863 96 T HN 0.417 nan 8.240 nan 0.000 0.434 97 P HA -0.028 nan 4.420 nan 0.000 0.215 97 P C 1.659 178.593 177.300 -0.610 0.000 1.153 97 P CA 0.613 63.471 63.100 -0.403 0.000 0.853 97 P CB -0.175 31.216 31.700 -0.515 0.000 0.788 98 L N -1.191 119.722 121.223 -0.515 0.000 2.046 98 L HA -0.127 4.213 4.340 0.000 0.000 0.208 98 L C 2.121 179.117 176.870 0.210 0.000 1.077 98 L CA 1.875 56.599 54.840 -0.193 0.000 0.747 98 L CB -1.166 40.873 42.059 -0.033 0.000 0.896 98 L HN -0.129 nan 8.230 nan 0.000 0.432 99 L N -2.295 118.913 121.223 -0.025 0.000 2.127 99 L HA -0.099 4.241 4.340 0.000 0.000 0.203 99 L C 1.984 178.977 176.870 0.205 0.000 1.080 99 L CA 1.191 56.005 54.840 -0.043 0.000 0.768 99 L CB -0.434 41.273 42.059 -0.588 0.000 0.924 99 L HN 0.285 nan 8.230 nan 0.000 0.444 100 Y N -1.273 119.213 120.300 0.310 0.000 2.607 100 Y HA 0.251 4.801 4.550 0.000 0.000 0.276 100 Y C 0.929 176.878 175.900 0.082 0.000 1.117 100 Y CA -0.827 57.414 58.100 0.236 0.000 1.273 100 Y CB 0.340 38.888 38.460 0.146 0.000 1.282 100 Y HN -0.149 nan 8.280 nan 0.000 0.514 101 L N 4.410 125.650 121.223 0.029 0.000 2.485 101 L HA 0.050 4.390 4.340 0.000 0.000 0.279 101 L C 1.494 178.163 176.870 -0.335 0.000 1.124 101 L CA 0.033 54.819 54.840 -0.090 0.000 0.888 101 L CB 0.603 42.625 42.059 -0.061 0.000 1.217 101 L HN 0.361 nan 8.230 nan 0.000 0.464 102 K N 2.500 122.835 120.400 -0.108 0.000 2.211 102 K HA -0.142 4.179 4.320 0.000 0.000 0.204 102 K C 1.659 178.127 176.600 -0.221 0.000 1.047 102 K CA 1.442 57.651 56.287 -0.130 0.000 0.935 102 K CB -0.188 32.421 32.500 0.181 0.000 0.728 102 K HN 0.668 nan 8.250 nan 0.000 0.452 103 G N 1.231 110.000 108.800 -0.051 0.000 2.421 103 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 103 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 103 G C 1.283 176.145 174.900 -0.064 0.000 1.171 103 G CA 0.695 45.830 45.100 0.058 0.000 0.775 103 G HN 0.415 nan 8.290 nan 0.000 0.543 104 F N 1.551 121.364 119.950 -0.229 0.000 2.095 104 F HA -0.129 4.398 4.527 0.000 0.000 0.298 104 F C 2.611 178.278 175.800 -0.221 0.000 1.104 104 F CA 2.195 60.053 58.000 -0.236 0.000 1.232 104 F CB -0.663 38.187 39.000 -0.251 0.000 0.987 104 F HN 0.357 nan 8.300 nan 0.000 0.475 105 H N -0.527 118.298 119.070 -0.409 0.000 2.352 105 H HA -0.086 4.470 4.556 0.000 0.000 0.299 105 H C 2.389 177.339 175.328 -0.630 0.000 1.097 105 H CA 0.872 56.534 56.048 -0.643 0.000 1.311 105 H CB -0.371 28.856 29.762 -0.891 0.000 1.377 105 H HN 0.401 nan 8.280 nan 0.000 0.504 106 A N 0.954 123.495 122.820 -0.465 0.000 1.898 106 A HA -0.123 4.197 4.320 0.000 0.000 0.216 106 A C 2.358 179.905 177.584 -0.062 0.000 1.181 106 A CA 1.254 53.248 52.037 -0.073 0.000 0.620 106 A CB -0.618 18.450 19.000 0.113 0.000 0.819 106 A HN 0.296 nan 8.150 nan 0.000 0.442 107 I N -0.139 120.281 120.570 -0.250 0.000 2.127 107 I HA -0.309 3.861 4.170 0.000 0.000 0.241 107 I C 2.629 178.673 176.117 -0.121 0.000 1.075 107 I CA 1.461 62.590 61.300 -0.285 0.000 1.334 107 I CB -0.377 37.326 38.000 -0.496 0.000 1.040 107 I HN 0.315 nan 8.210 nan 0.000 0.405 108 Q N 0.335 119.943 119.800 -0.320 0.000 2.170 108 Q HA -0.120 4.221 4.340 0.000 0.000 0.203 108 Q C 2.363 178.347 176.000 -0.026 0.000 0.976 108 Q CA 1.576 57.255 55.803 -0.208 0.000 0.858 108 Q CB -0.759 27.740 28.738 -0.398 0.000 0.907 108 Q HN 0.450 nan 8.270 nan 0.000 0.433 109 S N 0.686 116.393 115.700 0.013 0.000 2.402 109 S HA -0.132 4.338 4.470 0.000 0.000 0.229 109 S C 1.711 176.367 174.600 0.095 0.000 1.021 109 S CA 0.995 59.254 58.200 0.099 0.000 0.974 109 S CB -0.395 62.934 63.200 0.215 0.000 0.800 109 S HN 0.559 nan 8.310 nan 0.000 0.484 110 Y N 2.782 123.095 120.300 0.022 0.000 2.200 110 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 110 Y C 2.162 178.105 175.900 0.072 0.000 1.137 110 Y CA 1.257 59.376 58.100 0.031 0.000 1.163 110 Y CB -0.349 38.102 38.460 -0.015 0.000 0.988 110 Y HN 0.011 nan 8.280 nan 0.000 0.518 111 R N 0.450 120.752 120.500 -0.330 0.000 2.103 111 R HA -0.197 4.143 4.340 0.000 0.000 0.242 111 R C 2.237 178.449 176.300 -0.146 0.000 1.142 111 R CA 2.286 58.191 56.100 -0.325 0.000 0.960 111 R CB -0.677 29.616 30.300 -0.012 0.000 0.858 111 R HN 0.451 nan 8.270 nan 0.000 0.439 112 I N 0.475 121.026 120.570 -0.032 0.000 2.286 112 I HA -0.272 3.898 4.170 0.000 0.000 0.248 112 I C 2.694 178.858 176.117 0.078 0.000 1.115 112 I CA 1.778 63.112 61.300 0.058 0.000 1.392 112 I CB -0.550 37.462 38.000 0.019 0.000 1.065 112 I HN 0.354 nan 8.210 nan 0.000 0.418 113 T N -2.581 111.962 114.554 -0.019 0.000 2.867 113 T HA -0.256 4.094 4.350 0.000 0.000 0.268 113 T C 1.886 176.606 174.700 0.034 0.000 1.057 113 T CA 1.491 63.602 62.100 0.019 0.000 1.136 113 T CB -0.518 68.359 68.868 0.015 0.000 0.874 113 T HN 0.369 nan 8.240 nan 0.000 0.466 114 H N 0.183 119.111 119.070 -0.237 0.000 2.357 114 H HA -0.018 4.539 4.556 0.000 0.000 0.301 114 H C 1.961 177.327 175.328 0.063 0.000 1.082 114 H CA 1.761 57.720 56.048 -0.149 0.000 1.342 114 H CB -0.753 28.756 29.762 -0.422 0.000 1.389 114 H HN 0.526 nan 8.280 nan 0.000 0.511 115 Y N 0.628 120.893 120.300 -0.057 0.000 2.097 115 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 115 Y C 2.153 178.036 175.900 -0.029 0.000 1.152 115 Y CA 1.940 60.011 58.100 -0.048 0.000 1.136 115 Y CB -0.785 37.671 38.460 -0.008 0.000 0.975 115 Y HN 0.226 nan 8.280 nan 0.000 0.498 116 L N -0.722 120.332 121.223 -0.282 0.000 2.042 116 L HA -0.267 4.074 4.340 0.000 0.000 0.210 116 L C 2.658 179.408 176.870 -0.199 0.000 1.076 116 L CA 1.678 56.314 54.840 -0.339 0.000 0.749 116 L CB -0.929 41.101 42.059 -0.049 0.000 0.893 116 L HN 0.546 nan 8.230 nan 0.000 0.432 117 W N 1.540 122.700 121.300 -0.233 0.000 2.333 117 W HA -0.244 4.416 4.660 0.000 0.000 0.316 117 W C 2.156 178.546 176.519 -0.216 0.000 1.215 117 W CA 1.749 58.991 57.345 -0.171 0.000 1.278 117 W CB -0.313 29.087 29.460 -0.101 0.000 1.154 117 W HN 0.276 nan 8.180 nan 0.000 0.486 118 N N 0.321 118.968 118.700 -0.089 0.000 2.443 118 N HA -0.147 4.593 4.740 0.000 0.000 0.184 118 N C 1.392 176.750 175.510 -0.253 0.000 1.037 118 N CA 1.139 54.089 53.050 -0.167 0.000 0.896 118 N CB -0.501 37.886 38.487 -0.166 0.000 0.959 118 N HN 0.340 nan 8.380 nan 0.000 0.442 119 Q N 0.164 119.748 119.800 -0.360 0.000 2.360 119 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 119 Q C 0.002 175.827 176.000 -0.292 0.000 0.915 119 Q CA -0.109 55.487 55.803 -0.344 0.000 0.943 119 Q CB -0.109 28.329 28.738 -0.500 0.000 1.064 119 Q HN 0.223 nan 8.270 nan 0.000 0.511 120 N N 0.936 119.425 118.700 -0.352 0.000 2.829 120 N HA -0.176 4.564 4.740 0.000 0.000 0.250 120 N C -1.015 174.320 175.510 -0.291 0.000 1.090 120 N CA 0.482 53.309 53.050 -0.371 0.000 0.781 120 N CB -0.708 37.617 38.487 -0.269 0.000 1.124 120 N HN 0.167 nan 8.380 nan 0.000 0.559 121 R N 0.618 120.967 120.500 -0.252 0.000 2.937 121 R HA 0.226 4.567 4.340 0.000 0.000 0.264 121 R C 0.948 177.182 176.300 -0.110 0.000 1.334 121 R CA -0.415 55.591 56.100 -0.157 0.000 1.516 121 R CB 0.474 30.694 30.300 -0.133 0.000 1.187 121 R HN 0.237 nan 8.270 nan 0.000 0.609 122 K N 0.131 120.444 120.400 -0.145 0.000 2.167 122 K HA -0.082 4.238 4.320 0.000 0.000 0.203 122 K C 1.869 178.505 176.600 0.061 0.000 1.052 122 K CA 1.447 57.698 56.287 -0.060 0.000 0.956 122 K CB 0.272 32.640 32.500 -0.221 0.000 0.735 122 K HN 0.332 nan 8.250 nan 0.000 0.451 123 S N 1.113 116.826 115.700 0.021 0.000 2.428 123 S HA -0.086 4.384 4.470 0.000 0.000 0.230 123 S C 1.924 176.578 174.600 0.089 0.000 1.014 123 S CA 0.559 58.793 58.200 0.057 0.000 0.957 123 S CB -0.191 63.024 63.200 0.024 0.000 0.784 123 S HN 0.126 nan 8.310 nan 0.000 0.499 124 L N 1.760 123.019 121.223 0.060 0.000 2.179 124 L HA 0.398 4.739 4.340 0.000 0.000 0.208 124 L C 2.528 179.480 176.870 0.137 0.000 1.096 124 L CA 1.172 56.065 54.840 0.089 0.000 0.779 124 L CB -1.172 40.905 42.059 0.031 0.000 0.922 124 L HN 0.345 nan 8.230 nan 0.000 0.443 125 A N -0.688 122.207 122.820 0.125 0.000 1.929 125 A HA -0.095 4.225 4.320 0.000 0.000 0.216 125 A C 2.208 179.861 177.584 0.115 0.000 1.176 125 A CA 1.553 53.677 52.037 0.144 0.000 0.628 125 A CB -0.648 18.511 19.000 0.265 0.000 0.816 125 A HN 0.438 nan 8.150 nan 0.000 0.444 126 L N -2.023 119.279 121.223 0.131 0.000 2.056 126 L HA -0.179 4.161 4.340 0.000 0.000 0.207 126 L C 2.593 179.497 176.870 0.058 0.000 1.078 126 L CA 1.748 56.634 54.840 0.076 0.000 0.749 126 L CB -0.708 41.413 42.059 0.104 0.000 0.901 126 L HN 0.599 nan 8.230 nan 0.000 0.433 127 Y N 0.962 121.272 120.300 0.017 0.000 2.128 127 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 127 Y C 2.339 178.240 175.900 0.001 0.000 1.154 127 Y CA 1.648 59.751 58.100 0.005 0.000 1.149 127 Y CB -0.174 38.286 38.460 0.001 0.000 0.976 127 Y HN 0.001 nan 8.280 nan 0.000 0.505 128 L N -0.044 121.185 121.223 0.009 0.000 2.072 128 L HA -0.202 4.139 4.340 0.000 0.000 0.205 128 L C 2.666 179.491 176.870 -0.074 0.000 1.079 128 L CA 1.606 56.421 54.840 -0.042 0.000 0.752 128 L CB -0.810 41.301 42.059 0.087 0.000 0.906 128 L HN 0.309 nan 8.230 nan 0.000 0.436 129 Q N 0.703 120.482 119.800 -0.034 0.000 2.062 129 Q HA -0.265 4.075 4.340 0.000 0.000 0.209 129 Q C 1.881 177.844 176.000 -0.062 0.000 0.996 129 Q CA 2.118 57.905 55.803 -0.027 0.000 0.859 129 Q CB -0.041 28.660 28.738 -0.062 0.000 0.920 129 Q HN 0.530 nan 8.270 nan 0.000 0.415 130 N N -0.169 118.460 118.700 -0.118 0.000 2.270 130 N HA -0.143 4.598 4.740 0.000 0.000 0.181 130 N C 1.737 177.128 175.510 -0.198 0.000 1.016 130 N CA 0.959 53.927 53.050 -0.137 0.000 0.870 130 N CB -0.096 38.314 38.487 -0.129 0.000 0.979 130 N HN 0.264 nan 8.380 nan 0.000 0.431 131 Q N 1.239 120.850 119.800 -0.315 0.000 2.230 131 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 131 Q C 1.898 177.753 176.000 -0.242 0.000 0.963 131 Q CA 0.694 56.298 55.803 -0.331 0.000 0.866 131 Q CB -0.157 28.302 28.738 -0.465 0.000 0.931 131 Q HN 0.376 nan 8.270 nan 0.000 0.452 132 I N -0.567 119.918 120.570 -0.141 0.000 2.315 132 I HA -0.226 3.944 4.170 0.000 0.000 0.248 132 I C 2.242 178.344 176.117 -0.025 0.000 1.117 132 I CA 1.226 62.505 61.300 -0.035 0.000 1.404 132 I CB -0.324 37.761 38.000 0.143 0.000 1.071 132 I HN 0.186 nan 8.210 nan 0.000 0.419 133 S N 0.256 115.937 115.700 -0.032 0.000 2.402 133 S HA -0.099 4.371 4.470 0.000 0.000 0.229 133 S C 2.019 176.589 174.600 -0.050 0.000 1.021 133 S CA 1.045 59.240 58.200 -0.009 0.000 0.974 133 S CB -0.085 63.105 63.200 -0.017 0.000 0.800 133 S HN 0.226 nan 8.310 nan 0.000 0.484 134 V N 1.650 121.495 119.914 -0.115 0.000 2.323 134 V HA 0.015 4.135 4.120 0.000 0.000 0.244 134 V C 2.852 178.845 176.094 -0.169 0.000 1.041 134 V CA 1.612 63.838 62.300 -0.123 0.000 1.025 134 V CB -1.150 30.591 31.823 -0.137 0.000 0.656 134 V HN 0.589 nan 8.190 nan 0.000 0.451 135 A N -0.682 121.934 122.820 -0.339 0.000 1.872 135 A HA -0.053 4.267 4.320 0.000 0.000 0.214 135 A C 1.931 179.288 177.584 -0.379 0.000 1.187 135 A CA 1.646 53.362 52.037 -0.536 0.000 0.614 135 A CB -0.470 17.859 19.000 -1.119 0.000 0.826 135 A HN 0.549 nan 8.150 nan 0.000 0.442 136 F N -2.038 117.949 119.950 0.062 0.000 2.720 136 F HA 0.198 4.725 4.527 0.000 0.000 0.301 136 F C 0.677 176.521 175.800 0.072 0.000 1.103 136 F CA 0.190 58.244 58.000 0.090 0.000 1.291 136 F CB 0.525 39.596 39.000 0.118 0.000 1.086 136 F HN 0.221 nan 8.300 nan 0.000 0.592 137 D N 1.416 121.916 120.400 0.167 0.000 2.835 137 D HA -0.157 4.483 4.640 0.000 0.000 0.230 137 D C -1.013 175.355 176.300 0.113 0.000 1.130 137 D CA 0.269 54.331 54.000 0.102 0.000 0.738 137 D CB -1.087 39.765 40.800 0.086 0.000 1.090 137 D HN 0.013 nan 8.370 nan 0.000 0.433 138 V N 0.910 120.917 119.914 0.155 0.000 2.588 138 V HA 0.480 4.600 4.120 0.000 0.000 0.304 138 V C -0.130 176.031 176.094 0.111 0.000 1.042 138 V CA -0.786 61.598 62.300 0.140 0.000 0.877 138 V CB 2.024 33.983 31.823 0.227 0.000 0.996 138 V HN 0.144 nan 8.190 nan 0.000 0.425 139 D N 4.858 125.295 120.400 0.061 0.000 2.462 139 D HA 0.504 5.144 4.640 0.000 0.000 0.245 139 D C -0.873 175.448 176.300 0.034 0.000 1.122 139 D CA -0.164 53.861 54.000 0.041 0.000 0.864 139 D CB 1.103 41.910 40.800 0.011 0.000 1.098 139 D HN 0.427 nan 8.370 nan 0.000 0.541 140 I N 3.312 123.919 120.570 0.061 0.000 2.389 140 I HA 0.204 4.374 4.170 0.000 0.000 0.288 140 I C 0.143 176.307 176.117 0.078 0.000 0.999 140 I CA -1.078 60.246 61.300 0.039 0.000 1.129 140 I CB 1.618 39.618 38.000 0.001 0.000 1.288 140 I HN 0.381 nan 8.210 nan 0.000 0.444 141 H N 8.197 127.236 119.070 -0.052 0.000 2.848 141 H HA 0.109 4.665 4.556 0.000 0.000 0.341 141 H C -1.839 173.453 175.328 -0.060 0.000 1.060 141 H CA -0.709 55.284 56.048 -0.090 0.000 1.444 141 H CB 1.216 30.880 29.762 -0.163 0.000 1.446 141 H HN 0.324 nan 8.280 nan 0.000 0.583 142 P HA -0.175 nan 4.420 nan 0.000 0.218 142 P C 0.603 177.857 177.300 -0.077 0.000 1.146 142 P CA 1.892 64.903 63.100 -0.148 0.000 0.813 142 P CB 0.107 31.669 31.700 -0.230 0.000 0.778 143 A N -0.924 121.751 122.820 -0.241 0.000 2.206 143 A HA 0.288 4.608 4.320 0.000 0.000 0.211 143 A C 1.270 178.902 177.584 0.080 0.000 1.158 143 A CA 0.452 52.315 52.037 -0.289 0.000 0.761 143 A CB -1.079 17.612 19.000 -0.515 0.000 0.801 143 A HN 0.235 nan 8.150 nan 0.000 0.473 144 A N 0.246 123.124 122.820 0.097 0.000 2.425 144 A HA 0.431 4.751 4.320 0.000 0.000 0.242 144 A C 0.196 177.743 177.584 -0.062 0.000 1.077 144 A CA -0.014 52.029 52.037 0.009 0.000 0.781 144 A CB 0.093 19.044 19.000 -0.082 0.000 1.020 144 A HN 0.409 nan 8.150 nan 0.000 0.494 145 K N 1.265 121.620 120.400 -0.074 0.000 2.316 145 K HA 0.550 4.870 4.320 0.000 0.000 0.267 145 K C -1.293 175.240 176.600 -0.111 0.000 1.025 145 K CA 0.239 56.464 56.287 -0.104 0.000 0.896 145 K CB 1.134 33.640 32.500 0.011 0.000 1.124 145 K HN 0.585 nan 8.250 nan 0.000 0.451 146 I N 2.121 122.624 120.570 -0.112 0.000 2.436 146 I HA 0.258 4.429 4.170 0.000 0.000 0.289 146 I C 0.857 176.946 176.117 -0.047 0.000 1.010 146 I CA -0.757 60.467 61.300 -0.127 0.000 1.098 146 I CB 1.959 39.776 38.000 -0.306 0.000 1.266 146 I HN 0.684 nan 8.210 nan 0.000 0.434 147 G N 4.823 113.574 108.800 -0.083 0.000 2.481 147 G HA2 0.220 4.181 3.960 0.000 0.000 0.251 147 G HA3 0.220 4.181 3.960 0.000 0.000 0.251 147 G C -0.129 174.731 174.900 -0.066 0.000 1.492 147 G CA -0.143 44.894 45.100 -0.105 0.000 1.060 147 G HN 0.754 nan 8.290 nan 0.000 0.553 148 H N -3.363 115.700 119.070 -0.011 0.000 2.771 148 H HA 0.504 5.060 4.556 0.000 0.000 0.344 148 H C 0.800 176.123 175.328 -0.009 0.000 1.260 148 H CA -0.422 55.622 56.048 -0.007 0.000 1.276 148 H CB 0.963 30.733 29.762 0.013 0.000 1.881 148 H HN 1.456 nan 8.280 nan 0.000 0.615 149 G N 0.393 109.307 108.800 0.190 0.000 2.160 149 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 149 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 149 G C 0.101 175.025 174.900 0.040 0.000 1.008 149 G CA 0.402 45.568 45.100 0.111 0.000 0.724 149 G HN 0.494 nan 8.290 nan 0.000 0.514 153 D N 3.349 123.781 120.400 0.053 0.000 2.351 153 D HA 0.227 4.867 4.640 0.000 0.000 0.251 153 D C 0.958 177.179 176.300 -0.132 0.000 1.137 153 D CA 1.472 55.388 54.000 -0.140 0.000 0.879 153 D CB 0.474 41.159 40.800 -0.191 0.000 1.181 153 D HN 0.578 nan 8.370 nan 0.000 0.448 154 H N 3.368 122.465 119.070 0.046 0.000 5.008 154 H HA -0.392 4.164 4.556 0.000 0.000 0.066 154 H C 1.491 176.847 175.328 0.046 0.000 0.566 154 H CA 2.451 58.521 56.048 0.037 0.000 1.018 154 H CB -1.567 28.204 29.762 0.016 0.000 0.468 154 H HN 0.683 nan 8.280 nan 0.000 0.767 155 A N -0.767 122.125 122.820 0.120 0.000 4.109 155 A HA -0.303 4.017 4.320 0.000 0.000 0.250 155 A C 1.115 178.730 177.584 0.052 0.000 0.772 155 A CA 2.350 54.428 52.037 0.068 0.000 1.320 155 A CB -2.430 16.651 19.000 0.135 0.000 1.076 155 A HN 0.758 nan 8.150 nan 0.000 0.723 156 T N 0.482 115.084 114.554 0.080 0.000 2.849 156 T HA 0.427 4.778 4.350 0.000 0.000 0.289 156 T C 1.767 176.475 174.700 0.014 0.000 1.010 156 T CA 1.912 64.048 62.100 0.059 0.000 1.161 156 T CB 0.255 69.156 68.868 0.056 0.000 0.989 156 T HN 2.346 nan 8.240 nan 0.000 0.523 157 G N 3.295 112.101 108.800 0.011 0.000 2.148 157 G HA2 -0.237 3.724 3.960 0.000 0.000 0.254 157 G HA3 -0.237 3.724 3.960 0.000 0.000 0.254 157 G C 0.224 175.092 174.900 -0.055 0.000 0.981 157 G CA -0.292 44.798 45.100 -0.017 0.000 0.670 157 G HN 0.767 nan 8.290 nan 0.000 0.528 158 I N 0.532 121.052 120.570 -0.083 0.000 2.529 158 I HA 0.392 4.563 4.170 0.000 0.000 0.284 158 I C 0.445 176.498 176.117 -0.107 0.000 1.082 158 I CA -0.372 60.828 61.300 -0.166 0.000 1.406 158 I CB 1.371 39.164 38.000 -0.345 0.000 1.405 158 I HN -0.105 nan 8.210 nan 0.000 0.548 159 V N 7.125 126.969 119.914 -0.117 0.000 2.638 159 V HA 0.396 4.517 4.120 0.000 0.000 0.306 159 V C -0.335 175.687 176.094 -0.120 0.000 1.052 159 V CA -0.625 61.622 62.300 -0.087 0.000 0.885 159 V CB 2.241 34.021 31.823 -0.071 0.000 0.999 159 V HN 0.389 nan 8.190 nan 0.000 0.424 160 V N 3.445 123.294 119.914 -0.109 0.000 2.483 160 V HA 0.653 4.773 4.120 0.000 0.000 0.297 160 V C 0.789 176.756 176.094 -0.212 0.000 1.027 160 V CA -0.439 61.771 62.300 -0.151 0.000 0.855 160 V CB 1.786 33.540 31.823 -0.115 0.000 0.995 160 V HN 0.976 nan 8.190 nan 0.000 0.424 161 G N 2.075 110.616 108.800 -0.431 0.000 2.554 161 G HA2 0.184 4.144 3.960 0.000 0.000 0.238 161 G HA3 0.184 4.144 3.960 0.000 0.000 0.238 161 G C 0.753 175.381 174.900 -0.453 0.000 1.259 161 G CA 0.215 44.815 45.100 -0.835 0.000 0.843 161 G HN 0.924 nan 8.290 nan 0.000 0.582 162 E N -0.365 119.641 120.200 -0.323 0.000 2.108 162 E HA -0.254 4.096 4.350 0.000 0.000 0.203 162 E C 2.153 178.730 176.600 -0.039 0.000 1.022 162 E CA 1.987 58.155 56.400 -0.387 0.000 0.823 162 E CB -0.052 29.281 29.700 -0.611 0.000 0.744 162 E HN 0.557 nan 8.360 nan 0.000 0.456 163 T N -1.614 113.161 114.554 0.369 0.000 3.186 163 T HA 0.235 4.585 4.350 0.000 0.000 0.257 163 T C 0.327 175.122 174.700 0.159 0.000 1.029 163 T CA -0.289 61.916 62.100 0.176 0.000 0.916 163 T CB 0.436 69.305 68.868 0.001 0.000 1.041 163 T HN -0.086 nan 8.240 nan 0.000 0.562 164 S N 1.004 116.780 115.700 0.128 0.000 2.584 164 S HA 0.502 4.972 4.470 0.000 0.000 0.270 164 S C -0.080 174.521 174.600 0.001 0.000 1.346 164 S CA -0.629 57.598 58.200 0.045 0.000 1.018 164 S CB 1.269 64.437 63.200 -0.054 0.000 0.899 164 S HN 0.324 nan 8.310 nan 0.000 0.542 165 V N 2.541 122.448 119.914 -0.011 0.000 2.709 165 V HA 0.510 4.630 4.120 0.000 0.000 0.308 165 V C -0.658 175.407 176.094 -0.048 0.000 1.062 165 V CA -0.537 61.747 62.300 -0.027 0.000 0.901 165 V CB 1.627 33.443 31.823 -0.012 0.000 1.003 165 V HN 0.748 nan 8.190 nan 0.000 0.425 166 I N 3.759 124.288 120.570 -0.068 0.000 2.447 166 I HA 0.441 4.611 4.170 0.000 0.000 0.287 166 I C 0.193 176.257 176.117 -0.088 0.000 1.023 166 I CA -0.360 60.896 61.300 -0.074 0.000 1.083 166 I CB 2.047 40.005 38.000 -0.070 0.000 1.245 166 I HN 0.620 nan 8.210 nan 0.000 0.434 167 E N 4.077 124.218 120.200 -0.098 0.000 2.602 167 E HA 0.285 4.635 4.350 0.000 0.000 0.255 167 E C -0.343 176.163 176.600 -0.157 0.000 1.268 167 E CA -0.865 55.463 56.400 -0.119 0.000 1.007 167 E CB 0.715 30.348 29.700 -0.112 0.000 1.208 167 E HN 0.438 nan 8.360 nan 0.000 0.584 168 N N 1.788 120.365 118.700 -0.205 0.000 2.381 168 N HA -0.053 4.687 4.740 0.000 0.000 0.241 168 N C -0.528 174.876 175.510 -0.176 0.000 1.279 168 N CA 0.428 53.324 53.050 -0.257 0.000 0.896 168 N CB 0.082 38.358 38.487 -0.351 0.000 1.118 168 N HN 0.406 nan 8.380 nan 0.000 0.438 169 D N -1.612 118.714 120.400 -0.124 0.000 2.882 169 D HA -0.150 4.490 4.640 0.000 0.000 0.229 169 D C -0.642 175.605 176.300 -0.088 0.000 1.167 169 D CA 0.557 54.515 54.000 -0.070 0.000 0.759 169 D CB -1.447 39.325 40.800 -0.046 0.000 1.088 169 D HN 0.125 nan 8.370 nan 0.000 0.425 170 V N 0.136 120.002 119.914 -0.082 0.000 2.686 170 V HA 0.415 4.535 4.120 0.000 0.000 0.295 170 V C 0.801 176.903 176.094 0.013 0.000 1.057 170 V CA -0.169 62.093 62.300 -0.064 0.000 1.012 170 V CB 2.039 33.828 31.823 -0.056 0.000 1.006 170 V HN 0.098 nan 8.190 nan 0.000 0.477 171 S N 4.884 120.591 115.700 0.012 0.000 2.519 171 S HA 0.705 5.176 4.470 0.000 0.000 0.309 171 S C -0.633 173.981 174.600 0.023 0.000 1.100 171 S CA -0.400 57.830 58.200 0.050 0.000 1.059 171 S CB 1.069 64.286 63.200 0.028 0.000 1.008 171 S HN 0.498 nan 8.310 nan 0.000 0.478 172 I N 3.506 124.096 120.570 0.034 0.000 2.498 172 I HA 0.434 4.604 4.170 0.000 0.000 0.290 172 I C -0.625 175.415 176.117 -0.128 0.000 1.032 172 I CA -0.684 60.546 61.300 -0.118 0.000 1.073 172 I CB 1.594 39.381 38.000 -0.355 0.000 1.251 172 I HN 0.341 nan 8.210 nan 0.000 0.426 173 L N 4.178 125.338 121.223 -0.105 0.000 2.440 173 L HA 0.335 4.675 4.340 0.000 0.000 0.262 173 L C 0.353 177.174 176.870 -0.082 0.000 1.072 173 L CA -0.907 53.906 54.840 -0.045 0.000 0.798 173 L CB 0.800 42.863 42.059 0.006 0.000 1.307 173 L HN 0.587 nan 8.230 nan 0.000 0.475 174 Q N 0.763 120.560 119.800 -0.005 0.000 2.428 174 Q HA 0.028 4.369 4.340 0.000 0.000 0.276 174 Q C 0.706 176.673 176.000 -0.054 0.000 1.059 174 Q CA 0.568 56.359 55.803 -0.020 0.000 0.923 174 Q CB -0.159 28.596 28.738 0.029 0.000 1.283 174 Q HN 0.848 nan 8.270 nan 0.000 0.447 175 G N 0.516 109.278 108.800 -0.063 0.000 2.175 175 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 175 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 175 G C 0.173 175.024 174.900 -0.081 0.000 0.979 175 G CA 0.466 45.528 45.100 -0.062 0.000 0.663 175 G HN 1.300 nan 8.290 nan 0.000 0.533 176 V N -1.202 118.640 119.914 -0.120 0.000 2.644 176 V HA 0.890 5.010 4.120 0.000 0.000 0.295 176 V C 0.212 176.227 176.094 -0.131 0.000 1.053 176 V CA 0.345 62.572 62.300 -0.121 0.000 0.987 176 V CB 1.941 33.682 31.823 -0.138 0.000 1.006 176 V HN 0.350 nan 8.190 nan 0.000 0.472 177 T N 6.648 121.141 114.554 -0.103 0.000 2.841 177 T HA 0.585 4.936 4.350 0.000 0.000 0.283 177 T C -0.413 174.228 174.700 -0.097 0.000 1.000 177 T CA -0.344 61.696 62.100 -0.100 0.000 0.977 177 T CB 1.179 70.005 68.868 -0.071 0.000 0.979 177 T HN 0.689 nan 8.240 nan 0.000 0.446 178 L N 3.451 124.604 121.223 -0.117 0.000 2.387 178 L HA 0.599 4.939 4.340 0.000 0.000 0.259 178 L C 0.765 177.554 176.870 -0.135 0.000 1.050 178 L CA -0.515 54.264 54.840 -0.102 0.000 0.922 178 L CB 0.512 42.506 42.059 -0.109 0.000 1.280 178 L HN 0.789 nan 8.230 nan 0.000 0.449 179 G N 1.029 109.791 108.800 -0.063 0.000 3.217 179 G HA2 0.738 4.698 3.960 0.000 0.000 0.213 179 G HA3 0.738 4.698 3.960 0.000 0.000 0.213 179 G C -0.557 174.441 174.900 0.163 0.000 1.294 179 G CA -0.418 44.662 45.100 -0.033 0.000 0.987 179 G HN 0.445 nan 8.290 nan 0.000 0.584 180 G N -2.048 106.853 108.800 0.169 0.000 2.509 180 G HA2 0.460 4.420 3.960 0.000 0.000 0.328 180 G HA3 0.460 4.420 3.960 0.000 0.000 0.328 180 G C 0.349 175.283 174.900 0.057 0.000 1.194 180 G CA 0.261 45.449 45.100 0.147 0.000 0.967 180 G HN 0.436 nan 8.290 nan 0.000 0.488 181 T N -0.855 113.715 114.554 0.027 0.000 2.953 181 T HA 0.305 4.655 4.350 0.000 0.000 0.247 181 T C 1.707 176.411 174.700 0.008 0.000 1.029 181 T CA 1.784 63.890 62.100 0.011 0.000 1.144 181 T CB 0.026 68.894 68.868 -0.000 0.000 0.870 181 T HN 1.127 nan 8.240 nan 0.000 0.446 182 G N -0.117 108.684 108.800 0.002 0.000 3.845 182 G HA2 0.215 4.175 3.960 0.000 0.000 0.198 182 G HA3 0.215 4.175 3.960 0.000 0.000 0.198 182 G C 0.435 175.331 174.900 -0.007 0.000 0.890 182 G CA 0.197 45.298 45.100 0.001 0.000 0.885 182 G HN 0.605 nan 8.290 nan 0.000 0.407 183 K N 1.465 121.854 120.400 -0.019 0.000 2.255 183 K HA 0.497 4.817 4.320 0.000 0.000 0.269 183 K C 1.232 177.813 176.600 -0.032 0.000 1.158 183 K CA 1.714 57.985 56.287 -0.028 0.000 1.155 183 K CB -1.295 31.180 32.500 -0.043 0.000 0.889 183 K HN 1.303 nan 8.250 nan 0.000 0.440 184 E N 0.773 120.963 120.200 -0.016 0.000 2.273 184 E HA -0.074 4.276 4.350 0.000 0.000 0.198 184 E C 1.062 177.651 176.600 -0.019 0.000 1.002 184 E CA 1.649 58.044 56.400 -0.008 0.000 0.828 184 E CB -0.469 29.232 29.700 0.003 0.000 0.747 184 E HN 1.445 nan 8.360 nan 0.000 0.491 185 S N -3.639 112.041 115.700 -0.033 0.000 2.579 185 S HA 0.719 5.190 4.470 0.000 0.000 0.272 185 S C 0.535 175.100 174.600 -0.058 0.000 1.141 185 S CA 0.023 58.201 58.200 -0.037 0.000 0.843 185 S CB 1.674 64.867 63.200 -0.012 0.000 1.122 185 S HN 1.837 nan 8.310 nan 0.000 0.468 186 G N 0.900 109.664 108.800 -0.060 0.000 2.610 186 G HA2 0.031 3.992 3.960 0.000 0.000 0.304 186 G HA3 0.031 3.992 3.960 0.000 0.000 0.304 186 G C -1.164 173.670 174.900 -0.109 0.000 1.309 186 G CA -0.281 44.782 45.100 -0.062 0.000 0.906 186 G HN 1.004 nan 8.290 nan 0.000 0.521 187 D N 1.258 121.607 120.400 -0.085 0.000 2.349 187 D HA 0.324 4.964 4.640 0.000 0.000 0.266 187 D C 1.636 177.838 176.300 -0.162 0.000 1.293 187 D CA 0.410 54.348 54.000 -0.104 0.000 0.926 187 D CB 0.092 40.861 40.800 -0.051 0.000 1.090 187 D HN 0.657 nan 8.370 nan 0.000 0.502 188 R N 2.075 122.386 120.500 -0.315 0.000 2.527 188 R HA 0.155 4.496 4.340 0.000 0.000 0.402 188 R C -0.453 175.619 176.300 -0.380 0.000 0.933 188 R CA -0.500 55.393 56.100 -0.344 0.000 1.171 188 R CB -0.091 29.992 30.300 -0.360 0.000 1.612 188 R HN 0.305 nan 8.270 nan 0.000 0.546 189 H N 1.147 120.195 119.070 -0.037 0.000 2.621 189 H HA 0.456 5.012 4.556 0.000 0.000 0.360 189 H C -2.605 172.700 175.328 -0.037 0.000 1.163 189 H CA -2.452 53.571 56.048 -0.041 0.000 1.194 189 H CB 2.125 31.855 29.762 -0.054 0.000 1.649 189 H HN -0.092 nan 8.280 nan 0.000 0.532 190 P HA -0.025 nan 4.420 nan 0.000 0.269 190 P C -0.837 176.473 177.300 0.015 0.000 1.217 190 P CA -0.108 63.010 63.100 0.030 0.000 0.783 190 P CB 0.602 32.305 31.700 0.004 0.000 0.898 191 K N 1.484 121.882 120.400 -0.004 0.000 2.473 191 K HA 0.336 4.657 4.320 0.000 0.000 0.246 191 K C -1.197 175.383 176.600 -0.032 0.000 1.011 191 K CA -0.468 55.811 56.287 -0.014 0.000 0.984 191 K CB 0.338 32.832 32.500 -0.010 0.000 1.250 191 K HN 0.086 nan 8.250 nan 0.000 0.454 192 V N 5.516 125.404 119.914 -0.044 0.000 2.372 192 V HA 0.275 4.395 4.120 0.000 0.000 0.261 192 V C 0.545 176.588 176.094 -0.086 0.000 1.055 192 V CA -0.729 61.532 62.300 -0.065 0.000 0.930 192 V CB 0.330 32.113 31.823 -0.066 0.000 1.031 192 V HN 0.511 nan 8.190 nan 0.000 0.479 193 R N 2.954 123.394 120.500 -0.100 0.000 2.652 193 R HA 0.238 4.578 4.340 0.000 0.000 0.271 193 R C 0.615 176.793 176.300 -0.203 0.000 1.129 193 R CA -0.618 55.408 56.100 -0.123 0.000 1.200 193 R CB 0.460 30.699 30.300 -0.101 0.000 1.146 193 R HN 0.935 nan 8.270 nan 0.000 0.581 194 E N -0.439 119.626 120.200 -0.225 0.000 2.459 194 E HA 0.046 4.397 4.350 0.000 0.000 0.264 194 E C 0.567 176.738 176.600 -0.715 0.000 1.055 194 E CA 0.663 56.861 56.400 -0.336 0.000 0.957 194 E CB 0.105 29.676 29.700 -0.215 0.000 0.952 194 E HN 0.700 nan 8.360 nan 0.000 0.448 195 G N 1.580 109.939 108.800 -0.734 0.000 2.196 195 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 195 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 195 G C 0.438 174.960 174.900 -0.629 0.000 0.975 195 G CA 0.340 44.813 45.100 -1.046 0.000 0.648 195 G HN 0.484 nan 8.290 nan 0.000 0.538 199 G N 3.631 112.411 108.800 -0.034 0.000 2.594 199 G HA2 0.517 4.477 3.960 0.000 0.000 0.243 199 G HA3 0.517 4.477 3.960 0.000 0.000 0.243 199 G C 0.433 175.313 174.900 -0.033 0.000 1.229 199 G CA 0.038 45.123 45.100 -0.025 0.000 0.843 199 G HN 0.903 nan 8.290 nan 0.000 0.578 200 A N 0.011 122.818 122.820 -0.022 0.000 2.565 200 A HA 0.491 4.812 4.320 0.000 0.000 0.237 200 A C 1.769 179.332 177.584 -0.034 0.000 1.053 200 A CA 1.292 53.313 52.037 -0.027 0.000 0.755 200 A CB -0.419 18.572 19.000 -0.016 0.000 0.980 200 A HN 2.644 nan 8.150 nan 0.000 0.506 201 G N 0.773 109.547 108.800 -0.044 0.000 2.184 201 G HA2 0.100 4.060 3.960 0.000 0.000 0.264 201 G HA3 0.100 4.060 3.960 0.000 0.000 0.264 201 G C 0.645 175.519 174.900 -0.042 0.000 0.975 201 G CA 0.654 45.729 45.100 -0.041 0.000 0.642 201 G HN 2.297 nan 8.290 nan 0.000 0.536 202 A N 0.086 122.877 122.820 -0.048 0.000 2.477 202 A HA 0.556 4.876 4.320 0.000 0.000 0.246 202 A C 0.480 178.034 177.584 -0.050 0.000 1.078 202 A CA 0.391 52.402 52.037 -0.045 0.000 0.770 202 A CB 0.386 19.358 19.000 -0.046 0.000 1.011 202 A HN 0.206 nan 8.150 nan 0.000 0.494 203 K N 2.973 123.350 120.400 -0.039 0.000 2.339 203 K HA 0.478 4.798 4.320 0.000 0.000 0.264 203 K C -1.016 175.565 176.600 -0.032 0.000 0.986 203 K CA 0.059 56.323 56.287 -0.038 0.000 0.866 203 K CB 1.270 33.753 32.500 -0.028 0.000 1.103 203 K HN 0.612 nan 8.250 nan 0.000 0.441 204 I N 5.245 125.793 120.570 -0.036 0.000 2.354 204 I HA 0.320 4.490 4.170 0.000 0.000 0.286 204 I C -0.392 175.719 176.117 -0.010 0.000 1.007 204 I CA -0.735 60.550 61.300 -0.026 0.000 1.167 204 I CB 0.733 38.713 38.000 -0.035 0.000 1.320 204 I HN 0.241 nan 8.210 nan 0.000 0.458 205 L N 6.233 127.456 121.223 0.000 0.000 2.362 205 L HA 0.930 5.270 4.340 0.000 0.000 0.275 205 L C 0.345 177.227 176.870 0.020 0.000 0.998 205 L CA -0.633 54.218 54.840 0.018 0.000 0.820 205 L CB 1.759 43.825 42.059 0.012 0.000 1.270 205 L HN 0.810 nan 8.230 nan 0.000 0.415 206 G N 2.110 110.932 108.800 0.037 0.000 2.555 206 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 206 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 206 G C -1.020 173.884 174.900 0.007 0.000 1.275 206 G CA -0.796 44.311 45.100 0.012 0.000 0.871 206 G HN 0.778 nan 8.290 nan 0.000 0.603 207 N N 0.335 119.022 118.700 -0.021 0.000 2.968 207 N HA 0.462 5.203 4.740 0.000 0.000 0.271 207 N C 0.424 175.927 175.510 -0.011 0.000 1.174 207 N CA 0.062 53.098 53.050 -0.023 0.000 1.096 207 N CB -0.654 37.805 38.487 -0.047 0.000 1.403 207 N HN 0.868 nan 8.380 nan 0.000 0.522 208 I N -2.109 118.459 120.570 -0.003 0.000 2.785 208 I HA 0.591 4.761 4.170 0.000 0.000 0.302 208 I C -0.349 175.764 176.117 -0.006 0.000 1.069 208 I CA -1.095 60.202 61.300 -0.005 0.000 1.045 208 I CB 1.951 39.948 38.000 -0.004 0.000 1.236 208 I HN -0.059 nan 8.210 nan 0.000 0.429 209 E N 3.269 123.465 120.200 -0.007 0.000 2.259 209 E HA 0.341 4.692 4.350 0.000 0.000 0.281 209 E C -0.955 175.635 176.600 -0.016 0.000 1.027 209 E CA -0.460 55.934 56.400 -0.011 0.000 0.838 209 E CB 2.432 32.128 29.700 -0.005 0.000 1.066 209 E HN 0.456 nan 8.360 nan 0.000 0.401 210 V N 3.062 122.959 119.914 -0.029 0.000 2.257 210 V HA 0.244 4.364 4.120 0.000 0.000 0.269 210 V C 0.825 176.886 176.094 -0.055 0.000 1.040 210 V CA -0.905 61.371 62.300 -0.039 0.000 0.813 210 V CB 0.991 32.784 31.823 -0.050 0.000 1.065 210 V HN 0.729 nan 8.190 nan 0.000 0.457 211 G N 4.420 113.197 108.800 -0.039 0.000 2.368 211 G HA2 0.057 4.018 3.960 0.000 0.000 0.233 211 G HA3 0.057 4.018 3.960 0.000 0.000 0.233 211 G C 0.377 175.210 174.900 -0.110 0.000 1.267 211 G CA -0.279 44.794 45.100 -0.045 0.000 0.873 211 G HN 0.921 nan 8.290 nan 0.000 0.539 212 K N 1.233 121.550 120.400 -0.139 0.000 2.561 212 K HA -0.064 4.256 4.320 0.000 0.000 0.280 212 K C -0.329 176.049 176.600 -0.370 0.000 0.975 212 K CA 0.127 56.257 56.287 -0.262 0.000 1.024 212 K CB 0.140 32.554 32.500 -0.143 0.000 0.883 212 K HN 0.653 nan 8.250 nan 0.000 0.496 213 Y N -1.619 118.469 120.300 -0.354 0.000 4.604 213 Y HA -0.333 4.217 4.550 0.000 0.000 0.230 213 Y C 0.668 176.429 175.900 -0.233 0.000 1.066 213 Y CA 0.700 58.583 58.100 -0.362 0.000 1.990 213 Y CB -2.171 35.900 38.460 -0.650 0.000 1.619 213 Y HN 0.828 nan 8.280 nan 0.000 0.649 214 A N 0.398 123.145 122.820 -0.121 0.000 2.346 214 A HA 0.736 5.057 4.320 0.000 0.000 0.252 214 A C 0.524 178.093 177.584 -0.024 0.000 1.089 214 A CA 0.240 52.254 52.037 -0.038 0.000 0.797 214 A CB 0.354 19.329 19.000 -0.042 0.000 1.047 214 A HN 0.601 nan 8.150 nan 0.000 0.494 215 K N 1.130 121.532 120.400 0.004 0.000 2.292 215 K HA 0.634 4.955 4.320 0.000 0.000 0.257 215 K C -1.035 175.562 176.600 -0.005 0.000 0.940 215 K CA -0.572 55.717 56.287 0.002 0.000 0.811 215 K CB 1.091 33.605 32.500 0.023 0.000 1.120 215 K HN 0.555 nan 8.250 nan 0.000 0.428 216 I N 2.919 123.480 120.570 -0.016 0.000 2.355 216 I HA 0.371 4.541 4.170 0.000 0.000 0.288 216 I C 1.070 177.178 176.117 -0.015 0.000 0.999 216 I CA -1.345 59.944 61.300 -0.018 0.000 1.163 216 I CB 0.881 38.863 38.000 -0.030 0.000 1.316 216 I HN 0.845 nan 8.210 nan 0.000 0.454 217 G N 4.564 113.358 108.800 -0.010 0.000 2.554 217 G HA2 0.364 4.324 3.960 0.000 0.000 0.238 217 G HA3 0.364 4.324 3.960 0.000 0.000 0.238 217 G C 0.323 175.214 174.900 -0.014 0.000 1.259 217 G CA -0.301 44.794 45.100 -0.009 0.000 0.843 217 G HN 0.832 nan 8.290 nan 0.000 0.582 218 A N 1.627 124.439 122.820 -0.013 0.000 2.565 218 A HA 0.301 4.621 4.320 0.000 0.000 0.237 218 A C 1.342 178.915 177.584 -0.018 0.000 1.053 218 A CA 0.621 52.647 52.037 -0.017 0.000 0.755 218 A CB -0.152 18.839 19.000 -0.015 0.000 0.980 218 A HN 1.143 nan 8.150 nan 0.000 0.506 219 N N -0.288 118.399 118.700 -0.022 0.000 2.857 219 N HA -0.164 4.576 4.740 0.000 0.000 0.242 219 N C 0.208 175.707 175.510 -0.019 0.000 0.983 219 N CA 1.492 54.529 53.050 -0.021 0.000 0.934 219 N CB -1.837 36.639 38.487 -0.018 0.000 1.115 219 N HN 0.693 nan 8.380 nan 0.000 0.593 220 S N -0.188 115.501 115.700 -0.019 0.000 2.573 220 S HA 0.315 4.785 4.470 0.000 0.000 0.277 220 S C 0.600 175.189 174.600 -0.018 0.000 1.346 220 S CA -0.350 57.840 58.200 -0.016 0.000 1.034 220 S CB 1.768 64.959 63.200 -0.015 0.000 0.879 220 S HN 0.093 nan 8.310 nan 0.000 0.528 221 V N 3.049 122.954 119.914 -0.014 0.000 2.350 221 V HA 0.294 4.414 4.120 0.000 0.000 0.285 221 V C -0.429 175.658 176.094 -0.012 0.000 1.014 221 V CA -0.637 61.655 62.300 -0.014 0.000 0.831 221 V CB 1.353 33.169 31.823 -0.011 0.000 1.000 221 V HN 0.666 nan 8.190 nan 0.000 0.433 222 V N 7.101 127.007 119.914 -0.014 0.000 2.333 222 V HA 0.365 4.485 4.120 0.000 0.000 0.274 222 V C 0.582 176.671 176.094 -0.008 0.000 1.028 222 V CA -0.084 62.209 62.300 -0.012 0.000 0.851 222 V CB 1.300 33.113 31.823 -0.016 0.000 1.000 222 V HN 0.769 nan 8.190 nan 0.000 0.456 223 L N 3.314 124.534 121.223 -0.005 0.000 2.781 223 L HA 0.405 4.745 4.340 0.000 0.000 0.245 223 L C 0.557 177.426 176.870 -0.003 0.000 1.118 223 L CA 0.198 55.036 54.840 -0.003 0.000 0.918 223 L CB 0.239 42.297 42.059 -0.003 0.000 1.246 223 L HN 0.567 nan 8.230 nan 0.000 0.526 224 N N 0.504 119.203 118.700 -0.003 0.000 2.292 224 N HA 0.406 5.146 4.740 0.000 0.000 0.303 224 N C -2.614 172.895 175.510 -0.001 0.000 1.140 224 N CA -1.310 51.739 53.050 -0.001 0.000 0.788 224 N CB 1.813 40.300 38.487 0.001 0.000 1.361 224 N HN -0.254 nan 8.380 nan 0.000 0.489 225 P HA 0.009 nan 4.420 nan 0.000 0.266 225 P C -0.650 176.652 177.300 0.003 0.000 1.193 225 P CA -0.044 63.056 63.100 0.000 0.000 0.770 225 P CB 0.583 32.285 31.700 0.003 0.000 0.836 226 V N 4.856 124.770 119.914 0.000 0.000 2.417 226 V HA 0.329 4.449 4.120 0.000 0.000 0.291 226 V C -2.135 173.967 176.094 0.013 0.000 1.024 226 V CA -2.066 60.236 62.300 0.005 0.000 0.861 226 V CB 1.366 33.187 31.823 -0.004 0.000 0.985 226 V HN 0.518 nan 8.190 nan 0.000 0.436 227 P HA 0.115 nan 4.420 nan 0.000 0.268 227 P C -0.022 177.318 177.300 0.065 0.000 1.205 227 P CA -0.295 62.835 63.100 0.049 0.000 0.771 227 P CB 0.337 32.071 31.700 0.057 0.000 0.858 228 E N 2.569 122.824 120.200 0.092 0.000 2.459 228 E HA -0.136 4.214 4.350 0.000 0.000 0.264 228 E C -0.490 176.251 176.600 0.235 0.000 1.055 228 E CA -0.331 56.127 56.400 0.096 0.000 0.957 228 E CB -0.325 29.482 29.700 0.178 0.000 0.952 228 E HN 0.429 nan 8.360 nan 0.000 0.448 229 Y N -1.473 118.888 120.300 0.101 0.000 4.236 229 Y HA -0.315 4.235 4.550 0.000 0.000 0.220 229 Y C 0.351 176.286 175.900 0.057 0.000 1.115 229 Y CA 0.793 58.949 58.100 0.094 0.000 1.811 229 Y CB -1.961 36.538 38.460 0.065 0.000 1.581 229 Y HN 0.710 nan 8.280 nan 0.000 0.643 230 A N -0.700 122.211 122.820 0.153 0.000 2.288 230 A HA 0.874 5.194 4.320 0.000 0.000 0.328 230 A C 0.209 177.831 177.584 0.064 0.000 1.123 230 A CA -0.226 51.870 52.037 0.100 0.000 0.861 230 A CB 1.167 20.212 19.000 0.076 0.000 1.272 230 A HN 0.105 nan 8.150 nan 0.000 0.490 231 T N 0.893 115.476 114.554 0.048 0.000 2.809 231 T HA 0.626 4.976 4.350 0.000 0.000 0.284 231 T C -0.218 174.494 174.700 0.021 0.000 0.992 231 T CA 0.152 62.271 62.100 0.031 0.000 0.957 231 T CB 1.165 70.052 68.868 0.031 0.000 0.942 231 T HN 1.104 nan 8.240 nan 0.000 0.439 232 A N 2.579 125.406 122.820 0.011 0.000 2.325 232 A HA 1.014 5.334 4.320 0.000 0.000 0.333 232 A C -0.326 177.259 177.584 0.002 0.000 1.155 232 A CA -0.644 51.396 52.037 0.006 0.000 0.814 232 A CB 1.060 20.061 19.000 0.001 0.000 1.206 232 A HN 1.144 nan 8.150 nan 0.000 0.482 233 A N 0.094 122.915 122.820 0.001 0.000 2.601 233 A HA 0.951 5.271 4.320 0.000 0.000 0.291 233 A C 0.110 177.692 177.584 -0.003 0.000 1.075 233 A CA 0.244 52.280 52.037 -0.002 0.000 0.671 233 A CB 0.590 19.591 19.000 0.000 0.000 1.277 233 A HN 2.915 nan 8.150 nan 0.000 0.417 234 G N -1.713 107.084 108.800 -0.005 0.000 2.655 234 G HA2 0.408 4.368 3.960 0.000 0.000 0.680 234 G HA3 0.408 4.368 3.960 0.000 0.000 0.680 234 G C -0.955 173.941 174.900 -0.006 0.000 1.302 234 G CA -0.227 44.870 45.100 -0.005 0.000 0.872 234 G HN 1.924 nan 8.290 nan 0.000 0.540 235 V N 2.661 122.572 119.914 -0.006 0.000 2.398 235 V HA 0.547 4.667 4.120 0.000 0.000 0.282 235 V C -0.991 175.100 176.094 -0.005 0.000 1.014 235 V CA -0.544 61.752 62.300 -0.006 0.000 0.838 235 V CB 1.043 32.861 31.823 -0.007 0.000 1.018 235 V HN 1.003 nan 8.190 nan 0.000 0.432 236 P HA 0.533 nan 4.420 nan 0.000 0.274 236 P C -0.228 177.070 177.300 -0.004 0.000 1.256 236 P CA -0.286 62.811 63.100 -0.005 0.000 0.795 236 P CB 1.093 32.791 31.700 -0.003 0.000 1.038 237 A N 1.747 124.564 122.820 -0.005 0.000 2.371 237 A HA 0.466 4.787 4.320 0.000 0.000 0.257 237 A C 0.399 177.982 177.584 -0.001 0.000 1.089 237 A CA -0.300 51.735 52.037 -0.004 0.000 0.794 237 A CB 0.158 19.155 19.000 -0.006 0.000 1.029 237 A HN 0.531 nan 8.150 nan 0.000 0.488 238 R N 1.050 121.551 120.500 0.001 0.000 2.771 238 R HA 0.392 4.733 4.340 0.000 0.000 0.274 238 R C -1.047 175.256 176.300 0.006 0.000 0.987 238 R CA -0.949 55.153 56.100 0.003 0.000 0.908 238 R CB 1.388 31.690 30.300 0.003 0.000 1.213 238 R HN 0.618 nan 8.270 nan 0.000 0.468 239 I N 2.779 123.354 120.570 0.009 0.000 2.634 239 I HA 0.140 4.310 4.170 0.000 0.000 0.284 239 I C 0.897 177.021 176.117 0.012 0.000 1.124 239 I CA 0.044 61.352 61.300 0.013 0.000 1.417 239 I CB 0.632 38.642 38.000 0.018 0.000 1.396 239 I HN 0.399 nan 8.210 nan 0.000 0.571 240 V N 0.000 119.922 119.914 0.014 0.000 2.409 240 V HA 0.000 4.120 4.120 0.000 0.000 0.244 240 V CA 0.000 62.307 62.300 0.012 0.000 1.235 240 V CB 0.000 31.829 31.823 0.010 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556