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 1umk_1_A DATA FIRST_RESID 30 DATA SEQUENCE TPAITLESPD IKYPLRLIDR EIISHDTRRF RFALPSPQHI LGLPVGQHIY DATA SEQUENCE LSARIDGNLV VRPYTPISSD DDKGFVDLVI KVYFKDTHPK FPAGGKMSQY DATA SEQUENCE LESMQIGDTI EFRGPSGLLV YQGKGKFAIR PDKKSNPIIR TVKSVGMIAG DATA SEQUENCE GTGITPMLQV IRAIMKDPDD HTVCHLLFAN QTEKDILLRP ELEELRNKHS DATA SEQUENCE ARFKLWYTLD RAPEAWDYGQ GFVNEEMIRD HLPPPEEEPL VLMCGPPPMI DATA SEQUENCE QYACLPNLDH VGHPTERCFV F 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.651 174.700 -0.082 0.000 1.109 30 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 30 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 31 P HA 0.671 nan 4.420 nan 0.000 0.276 31 P C 0.023 177.207 177.300 -0.194 0.000 1.235 31 P CA -0.436 62.586 63.100 -0.130 0.000 0.772 31 P CB 0.484 32.120 31.700 -0.106 0.000 0.871 32 A N 3.362 125.986 122.820 -0.326 0.000 2.483 32 A HA 0.238 4.558 4.320 -0.001 0.000 0.238 32 A C 0.170 177.491 177.584 -0.438 0.000 1.070 32 A CA -0.099 51.643 52.037 -0.493 0.000 0.770 32 A CB -0.286 18.142 19.000 -0.953 0.000 1.008 32 A HN 0.592 nan 8.150 nan 0.000 0.497 33 I N 1.492 121.910 120.570 -0.254 0.000 2.392 33 I HA 0.201 4.370 4.170 -0.001 0.000 0.295 33 I C 1.288 177.381 176.117 -0.041 0.000 0.985 33 I CA -0.230 60.995 61.300 -0.125 0.000 1.221 33 I CB 1.972 39.913 38.000 -0.098 0.000 1.366 33 I HN 0.826 nan 8.210 nan 0.000 0.467 34 T N 5.330 119.849 114.554 -0.057 0.000 2.770 34 T HA 0.078 4.427 4.350 -0.001 0.000 0.258 34 T C 0.951 175.301 174.700 -0.582 0.000 1.039 34 T CA 0.953 62.919 62.100 -0.223 0.000 1.143 34 T CB -0.070 68.645 68.868 -0.255 0.000 0.866 34 T HN 0.341 nan 8.240 nan 0.000 0.428 35 L N 2.580 123.569 121.223 -0.390 0.000 2.423 35 L HA 0.232 4.572 4.340 -0.001 0.000 0.249 35 L C 1.368 178.175 176.870 -0.106 0.000 1.276 35 L CA -0.119 54.529 54.840 -0.321 0.000 1.199 35 L CB -0.219 41.782 42.059 -0.096 0.000 1.407 35 L HN 0.307 nan 8.230 nan 0.000 0.410 36 E N 0.127 120.286 120.200 -0.068 0.000 2.107 36 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 36 E C 0.846 177.517 176.600 0.118 0.000 0.982 36 E CA 0.705 57.140 56.400 0.058 0.000 0.809 36 E CB 0.280 30.041 29.700 0.102 0.000 0.756 36 E HN 0.434 nan 8.360 nan 0.000 0.459 37 S N 0.054 115.890 115.700 0.227 0.000 2.521 37 S HA 0.223 4.693 4.470 -0.001 0.000 0.295 37 S C -2.228 172.479 174.600 0.177 0.000 1.098 37 S CA -1.827 56.469 58.200 0.161 0.000 0.999 37 S CB 1.546 64.821 63.200 0.125 0.000 1.034 37 S HN -0.200 nan 8.310 nan 0.000 0.483 38 P HA 0.127 nan 4.420 nan 0.000 0.237 38 P C -0.111 177.229 177.300 0.066 0.000 1.178 38 P CA 0.692 63.847 63.100 0.093 0.000 0.766 38 P CB 0.089 31.822 31.700 0.055 0.000 0.876 39 D N -0.641 119.786 120.400 0.044 0.000 2.395 39 D HA 0.216 4.855 4.640 -0.001 0.000 0.213 39 D C 0.693 176.970 176.300 -0.039 0.000 1.110 39 D CA 0.021 54.021 54.000 0.001 0.000 0.835 39 D CB 0.692 41.489 40.800 -0.006 0.000 0.965 39 D HN 0.268 nan 8.370 nan 0.000 0.505 40 I N 0.987 121.522 120.570 -0.058 0.000 2.412 40 I HA 0.200 4.369 4.170 -0.001 0.000 0.296 40 I C 0.319 176.246 176.117 -0.317 0.000 0.987 40 I CA -0.716 60.429 61.300 -0.258 0.000 1.180 40 I CB 1.720 39.450 38.000 -0.450 0.000 1.340 40 I HN -0.513 nan 8.210 nan 0.000 0.455 41 K N 5.735 125.958 120.400 -0.295 0.000 2.227 41 K HA 0.388 4.708 4.320 -0.001 0.000 0.280 41 K C -1.522 174.901 176.600 -0.294 0.000 1.041 41 K CA -0.395 55.795 56.287 -0.161 0.000 0.905 41 K CB 0.921 33.382 32.500 -0.066 0.000 1.068 41 K HN 0.351 nan 8.250 nan 0.000 0.470 42 Y N 3.736 124.092 120.300 0.092 0.000 2.356 42 Y HA 0.215 4.765 4.550 -0.001 0.000 0.334 42 Y C -2.054 173.906 175.900 0.101 0.000 0.958 42 Y CA -2.820 55.322 58.100 0.071 0.000 1.196 42 Y CB 1.017 39.501 38.460 0.040 0.000 1.137 42 Y HN 0.447 nan 8.280 nan 0.000 0.485 43 P HA 0.186 nan 4.420 nan 0.000 0.281 43 P C -0.775 176.612 177.300 0.144 0.000 1.286 43 P CA 0.188 63.384 63.100 0.159 0.000 0.772 43 P CB 0.927 32.688 31.700 0.101 0.000 0.862 44 L N 4.092 125.418 121.223 0.171 0.000 2.346 44 L HA 0.523 4.863 4.340 -0.001 0.000 0.274 44 L C 0.927 177.958 176.870 0.269 0.000 1.007 44 L CA -0.996 53.911 54.840 0.110 0.000 0.818 44 L CB 2.272 44.239 42.059 -0.154 0.000 1.284 44 L HN 0.212 nan 8.230 nan 0.000 0.424 45 R N 1.676 122.310 120.500 0.224 0.000 2.297 45 R HA 0.365 4.705 4.340 -0.001 0.000 0.308 45 R C -0.644 175.795 176.300 0.231 0.000 1.029 45 R CA -0.948 55.279 56.100 0.211 0.000 0.929 45 R CB 1.522 31.882 30.300 0.100 0.000 1.046 45 R HN 0.313 nan 8.270 nan 0.000 0.461 46 L N 5.655 126.958 121.223 0.134 0.000 2.418 46 L HA 0.106 4.446 4.340 -0.001 0.000 0.274 46 L C 0.675 177.460 176.870 -0.141 0.000 1.135 46 L CA 0.714 55.428 54.840 -0.210 0.000 0.870 46 L CB 0.431 42.348 42.059 -0.237 0.000 1.154 46 L HN 0.782 nan 8.230 nan 0.000 0.462 47 I N -0.252 120.212 120.570 -0.176 0.000 4.403 47 I HA 0.536 4.705 4.170 -0.001 0.000 0.331 47 I C -0.351 175.706 176.117 -0.101 0.000 1.327 47 I CA -0.117 61.126 61.300 -0.095 0.000 1.175 47 I CB 0.626 38.597 38.000 -0.049 0.000 1.165 47 I HN 0.469 nan 8.210 nan 0.000 0.413 48 D N 1.560 121.882 120.400 -0.131 0.000 2.655 48 D HA 0.452 5.091 4.640 -0.001 0.000 0.229 48 D C -1.399 174.875 176.300 -0.043 0.000 1.229 48 D CA -0.418 53.529 54.000 -0.090 0.000 0.807 48 D CB 2.703 43.439 40.800 -0.106 0.000 1.514 48 D HN 0.205 nan 8.370 nan 0.000 0.444 49 R N 2.189 122.678 120.500 -0.017 0.000 2.518 49 R HA 0.357 4.697 4.340 -0.001 0.000 0.296 49 R C -1.424 174.833 176.300 -0.072 0.000 1.080 49 R CA -0.576 55.536 56.100 0.019 0.000 0.922 49 R CB 1.161 31.547 30.300 0.144 0.000 1.184 49 R HN 0.450 nan 8.270 nan 0.000 0.445 50 E N 6.357 126.461 120.200 -0.159 0.000 2.176 50 E HA 0.228 4.578 4.350 -0.001 0.000 0.267 50 E C -0.370 176.125 176.600 -0.175 0.000 0.893 50 E CA -0.885 55.433 56.400 -0.138 0.000 0.761 50 E CB 1.074 30.701 29.700 -0.122 0.000 1.133 50 E HN 0.460 nan 8.360 nan 0.000 0.409 51 I N 6.501 127.002 120.570 -0.114 0.000 2.452 51 I HA 0.047 4.216 4.170 -0.001 0.000 0.287 51 I C 1.143 177.204 176.117 -0.093 0.000 1.079 51 I CA 0.399 61.637 61.300 -0.103 0.000 1.387 51 I CB 0.359 38.329 38.000 -0.050 0.000 1.404 51 I HN 0.782 nan 8.210 nan 0.000 0.522 52 I N 3.876 124.380 120.570 -0.110 0.000 2.810 52 I HA -0.050 4.119 4.170 -0.001 0.000 0.262 52 I C 1.094 177.177 176.117 -0.056 0.000 1.131 52 I CA 0.652 61.902 61.300 -0.082 0.000 1.453 52 I CB 0.292 38.234 38.000 -0.097 0.000 1.161 52 I HN 0.775 nan 8.210 nan 0.000 0.444 53 S N -1.268 114.390 115.700 -0.070 0.000 2.790 53 S HA 0.176 4.646 4.470 -0.001 0.000 0.292 53 S C 0.994 175.572 174.600 -0.037 0.000 1.197 53 S CA -0.417 57.761 58.200 -0.037 0.000 0.851 53 S CB 0.558 63.721 63.200 -0.061 0.000 1.217 53 S HN 0.345 nan 8.310 nan 0.000 0.526 54 H N 1.204 120.274 119.070 0.000 0.000 2.390 54 H HA -0.089 4.467 4.556 -0.001 0.000 0.298 54 H C 0.557 175.952 175.328 0.110 0.000 1.106 54 H CA 2.282 58.343 56.048 0.022 0.000 1.297 54 H CB -0.595 29.168 29.762 0.001 0.000 1.375 54 H HN 0.790 nan 8.280 nan 0.000 0.509 55 D N 0.373 120.489 120.400 -0.473 0.000 2.520 55 D HA 0.062 4.702 4.640 -0.001 0.000 0.223 55 D C 0.264 176.436 176.300 -0.214 0.000 1.186 55 D CA 0.259 54.158 54.000 -0.169 0.000 0.821 55 D CB -0.040 40.620 40.800 -0.234 0.000 1.072 55 D HN 0.438 nan 8.370 nan 0.000 0.518 56 T N -1.887 112.534 114.554 -0.222 0.000 2.887 56 T HA 0.857 5.207 4.350 -0.001 0.000 0.288 56 T C -0.356 174.219 174.700 -0.208 0.000 1.021 56 T CA -0.812 61.170 62.100 -0.197 0.000 1.000 56 T CB 2.635 71.399 68.868 -0.173 0.000 1.034 56 T HN -0.076 nan 8.240 nan 0.000 0.467 57 R N 0.040 120.352 120.500 -0.314 0.000 2.774 57 R HA 0.599 4.939 4.340 -0.001 0.000 0.272 57 R C -1.000 174.959 176.300 -0.569 0.000 1.000 57 R CA -0.886 54.900 56.100 -0.522 0.000 0.906 57 R CB 1.723 31.456 30.300 -0.946 0.000 1.227 57 R HN 0.744 nan 8.270 nan 0.000 0.468 58 R N 1.990 122.193 120.500 -0.495 0.000 2.255 58 R HA 0.426 4.765 4.340 -0.001 0.000 0.326 58 R C -1.183 174.852 176.300 -0.442 0.000 0.986 58 R CA -0.276 55.617 56.100 -0.346 0.000 0.847 58 R CB 0.530 30.734 30.300 -0.160 0.000 1.111 58 R HN 0.403 nan 8.270 nan 0.000 0.452 59 F N 3.499 123.435 119.950 -0.024 0.000 2.444 59 F HA 0.443 4.969 4.527 -0.001 0.000 0.342 59 F C 0.514 176.221 175.800 -0.155 0.000 1.121 59 F CA -0.792 57.120 58.000 -0.146 0.000 0.997 59 F CB 1.505 40.436 39.000 -0.115 0.000 1.130 59 F HN 0.358 nan 8.300 nan 0.000 0.454 60 R N 3.387 123.818 120.500 -0.115 0.000 2.393 60 R HA 0.656 4.996 4.340 -0.001 0.000 0.310 60 R C -1.808 174.312 176.300 -0.300 0.000 0.968 60 R CA -0.406 55.658 56.100 -0.060 0.000 0.867 60 R CB 0.721 30.981 30.300 -0.066 0.000 1.124 60 R HN 0.477 nan 8.270 nan 0.000 0.450 61 F N 2.105 122.152 119.950 0.162 0.000 2.508 61 F HA 0.518 5.045 4.527 -0.001 0.000 0.325 61 F C 0.433 176.264 175.800 0.052 0.000 1.090 61 F CA -0.933 57.123 58.000 0.093 0.000 0.945 61 F CB 1.995 41.043 39.000 0.080 0.000 1.156 61 F HN 0.563 nan 8.300 nan 0.000 0.463 62 A N 4.048 126.974 122.820 0.176 0.000 2.409 62 A HA 0.544 4.863 4.320 -0.001 0.000 0.262 62 A C -0.097 177.497 177.584 0.017 0.000 1.113 62 A CA -0.417 51.679 52.037 0.100 0.000 0.790 62 A CB 0.022 19.057 19.000 0.058 0.000 1.046 62 A HN 0.804 nan 8.150 nan 0.000 0.496 63 L N 2.990 124.198 121.223 -0.025 0.000 2.475 63 L HA 0.178 4.517 4.340 -0.001 0.000 0.253 63 L C -1.178 175.570 176.870 -0.204 0.000 1.198 63 L CA -1.585 53.171 54.840 -0.141 0.000 0.814 63 L CB 0.277 42.269 42.059 -0.112 0.000 1.134 63 L HN 0.506 nan 8.230 nan 0.000 0.478 64 P HA -0.108 nan 4.420 nan 0.000 0.218 64 P C -0.086 176.996 177.300 -0.363 0.000 1.148 64 P CA 0.938 63.773 63.100 -0.441 0.000 0.822 64 P CB 0.194 31.484 31.700 -0.684 0.000 0.784 65 S N -4.040 111.440 115.700 -0.367 0.000 2.588 65 S HA 0.489 4.959 4.470 -0.001 0.000 0.275 65 S C -2.549 172.093 174.600 0.071 0.000 1.130 65 S CA -1.627 56.566 58.200 -0.012 0.000 0.855 65 S CB 1.531 64.846 63.200 0.192 0.000 1.116 65 S HN -0.290 nan 8.310 nan 0.000 0.472 66 P HA 0.036 nan 4.420 nan 0.000 0.228 66 P C 0.560 177.912 177.300 0.087 0.000 1.151 66 P CA 1.023 64.173 63.100 0.083 0.000 0.770 66 P CB 0.036 31.776 31.700 0.066 0.000 0.786 67 Q N -2.851 117.012 119.800 0.106 0.000 2.319 67 Q HA 0.072 4.412 4.340 -0.001 0.000 0.209 67 Q C 0.221 176.240 176.000 0.032 0.000 0.884 67 Q CA 0.168 56.005 55.803 0.056 0.000 0.938 67 Q CB -0.486 28.268 28.738 0.027 0.000 1.098 67 Q HN 0.388 nan 8.270 nan 0.000 0.517 68 H N 0.152 119.192 119.070 -0.050 0.000 2.771 68 H HA 0.227 4.782 4.556 -0.000 0.000 0.364 68 H C 0.205 175.468 175.328 -0.108 0.000 1.133 68 H CA 0.098 56.099 56.048 -0.078 0.000 1.423 68 H CB 0.447 30.156 29.762 -0.088 0.000 1.425 68 H HN 0.204 nan 8.280 nan 0.000 0.606 69 I N 0.094 120.642 120.570 -0.037 0.000 2.982 69 I HA 0.208 4.377 4.170 -0.001 0.000 0.312 69 I C 0.705 176.772 176.117 -0.083 0.000 1.041 69 I CA -1.023 60.225 61.300 -0.086 0.000 1.053 69 I CB 1.166 39.104 38.000 -0.103 0.000 1.248 69 I HN 0.388 nan 8.210 nan 0.000 0.471 70 L N 3.234 124.389 121.223 -0.114 0.000 2.005 70 L HA 0.284 4.624 4.340 -0.001 0.000 0.207 70 L C 1.357 178.169 176.870 -0.097 0.000 1.072 70 L CA 2.272 57.043 54.840 -0.115 0.000 0.744 70 L CB -0.862 41.139 42.059 -0.097 0.000 0.895 70 L HN 1.140 nan 8.230 nan 0.000 0.433 71 G N -0.046 108.708 108.800 -0.076 0.000 2.414 71 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.256 71 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.256 71 G C -0.579 174.299 174.900 -0.037 0.000 1.128 71 G CA 0.180 45.243 45.100 -0.061 0.000 0.944 71 G HN 0.435 nan 8.290 nan 0.000 0.500 72 L N 1.277 122.484 121.223 -0.027 0.000 2.345 72 L HA 0.706 5.046 4.340 -0.001 0.000 0.274 72 L C -2.071 174.796 176.870 -0.005 0.000 0.999 72 L CA -2.286 52.552 54.840 -0.004 0.000 0.849 72 L CB 1.303 43.372 42.059 0.016 0.000 1.220 72 L HN -0.019 nan 8.230 nan 0.000 0.422 73 P HA 0.059 nan 4.420 nan 0.000 0.266 73 P C -0.642 176.673 177.300 0.025 0.000 1.195 73 P CA -0.199 62.900 63.100 -0.001 0.000 0.768 73 P CB 0.518 32.216 31.700 -0.004 0.000 0.838 74 V N 3.111 123.045 119.914 0.033 0.000 2.557 74 V HA 0.249 4.369 4.120 -0.001 0.000 0.301 74 V C 1.649 177.819 176.094 0.126 0.000 1.026 74 V CA 1.958 64.301 62.300 0.072 0.000 1.137 74 V CB -0.311 31.570 31.823 0.096 0.000 0.917 74 V HN 1.058 nan 8.190 nan 0.000 0.484 75 G N 3.560 112.457 108.800 0.163 0.000 2.238 75 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 75 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 75 G C 0.134 175.216 174.900 0.305 0.000 0.996 75 G CA 0.069 45.346 45.100 0.295 0.000 0.632 75 G HN 0.606 nan 8.290 nan 0.000 0.503 76 Q N 0.404 120.297 119.800 0.155 0.000 2.195 76 Q HA 0.648 4.987 4.340 -0.001 0.000 0.250 76 Q C 0.068 176.110 176.000 0.070 0.000 0.988 76 Q CA -0.727 55.119 55.803 0.072 0.000 0.911 76 Q CB 1.294 30.021 28.738 -0.018 0.000 1.258 76 Q HN 0.755 nan 8.270 nan 0.000 0.475 77 H N -1.206 117.910 119.070 0.076 0.000 2.908 77 H HA 0.635 5.191 4.556 -0.001 0.000 0.350 77 H C -0.769 174.585 175.328 0.044 0.000 1.217 77 H CA -1.037 55.021 56.048 0.017 0.000 1.168 77 H CB 0.869 30.587 29.762 -0.074 0.000 1.891 77 H HN 0.555 nan 8.280 nan 0.000 0.566 78 I N -1.877 118.806 120.570 0.189 0.000 2.947 78 I HA 0.460 4.629 4.170 -0.001 0.000 0.314 78 I C -1.179 175.005 176.117 0.112 0.000 1.028 78 I CA -1.171 60.244 61.300 0.192 0.000 1.077 78 I CB 0.945 39.095 38.000 0.250 0.000 1.274 78 I HN 0.427 nan 8.210 nan 0.000 0.485 79 Y N 2.334 122.710 120.300 0.126 0.000 2.377 79 Y HA 0.676 5.226 4.550 -0.001 0.000 0.339 79 Y C -0.420 175.445 175.900 -0.058 0.000 1.011 79 Y CA -0.543 57.595 58.100 0.063 0.000 1.093 79 Y CB 1.771 40.264 38.460 0.054 0.000 1.201 79 Y HN 0.396 nan 8.280 nan 0.000 0.455 80 L N 3.476 124.738 121.223 0.064 0.000 2.325 80 L HA 0.632 4.971 4.340 -0.001 0.000 0.279 80 L C -0.225 176.643 176.870 -0.004 0.000 1.054 80 L CA -0.544 54.218 54.840 -0.129 0.000 0.804 80 L CB 1.440 43.355 42.059 -0.241 0.000 1.200 80 L HN 0.689 nan 8.230 nan 0.000 0.436 81 S N 1.578 117.234 115.700 -0.072 0.000 2.549 81 S HA 0.955 5.424 4.470 -0.001 0.000 0.280 81 S C -0.864 173.638 174.600 -0.164 0.000 1.109 81 S CA -0.617 57.535 58.200 -0.079 0.000 0.905 81 S CB 2.522 65.695 63.200 -0.044 0.000 1.081 81 S HN 0.866 nan 8.310 nan 0.000 0.477 82 A N 1.351 124.026 122.820 -0.242 0.000 2.612 82 A HA 0.818 5.138 4.320 -0.001 0.000 0.293 82 A C -1.302 176.102 177.584 -0.300 0.000 1.075 82 A CA -0.959 50.846 52.037 -0.388 0.000 0.680 82 A CB 1.264 19.675 19.000 -0.982 0.000 1.279 82 A HN 0.675 nan 8.150 nan 0.000 0.411 83 R N 0.685 121.046 120.500 -0.233 0.000 2.220 83 R HA 0.609 4.949 4.340 -0.001 0.000 0.340 83 R C -1.129 175.096 176.300 -0.125 0.000 1.076 83 R CA -0.090 55.934 56.100 -0.128 0.000 0.920 83 R CB -0.583 29.685 30.300 -0.054 0.000 1.062 83 R HN 0.531 nan 8.270 nan 0.000 0.469 84 I N 3.328 123.836 120.570 -0.103 0.000 2.418 84 I HA 0.181 4.351 4.170 -0.001 0.000 0.287 84 I C -0.301 175.817 176.117 0.002 0.000 1.008 84 I CA -0.664 60.613 61.300 -0.038 0.000 1.104 84 I CB 1.938 39.903 38.000 -0.060 0.000 1.264 84 I HN 0.595 nan 8.210 nan 0.000 0.438 85 D N 5.207 125.626 120.400 0.033 0.000 2.708 85 D HA -0.202 4.438 4.640 -0.001 0.000 0.236 85 D C 1.105 177.414 176.300 0.016 0.000 1.146 85 D CA 1.468 55.486 54.000 0.030 0.000 0.662 85 D CB -1.051 39.768 40.800 0.033 0.000 1.059 85 D HN 1.176 nan 8.370 nan 0.000 0.428 86 G N -0.613 108.193 108.800 0.010 0.000 2.184 86 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.264 86 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.264 86 G C 0.119 175.014 174.900 -0.008 0.000 0.975 86 G CA 0.423 45.525 45.100 0.003 0.000 0.642 86 G HN 0.516 nan 8.290 nan 0.000 0.536 87 N N -0.546 118.144 118.700 -0.016 0.000 2.265 87 N HA 0.538 5.278 4.740 -0.001 0.000 0.300 87 N C -0.689 174.795 175.510 -0.043 0.000 1.148 87 N CA -0.794 52.241 53.050 -0.025 0.000 0.772 87 N CB 1.990 40.465 38.487 -0.020 0.000 1.434 87 N HN 0.189 nan 8.380 nan 0.000 0.481 88 L N 1.632 122.827 121.223 -0.047 0.000 2.418 88 L HA 0.233 4.572 4.340 -0.001 0.000 0.274 88 L C -0.871 175.962 176.870 -0.062 0.000 1.135 88 L CA 0.070 54.873 54.840 -0.063 0.000 0.870 88 L CB 0.293 42.319 42.059 -0.056 0.000 1.154 88 L HN 0.232 nan 8.230 nan 0.000 0.462 89 V N 6.073 125.939 119.914 -0.080 0.000 2.495 89 V HA 0.629 4.749 4.120 -0.001 0.000 0.298 89 V C -0.437 175.630 176.094 -0.045 0.000 1.031 89 V CA -0.491 61.773 62.300 -0.060 0.000 0.871 89 V CB 1.893 33.676 31.823 -0.067 0.000 0.988 89 V HN 0.661 nan 8.190 nan 0.000 0.432 90 V N 3.408 123.322 119.914 0.000 0.000 2.709 90 V HA 0.852 4.971 4.120 -0.001 0.000 0.308 90 V C -0.821 175.369 176.094 0.161 0.000 1.062 90 V CA -0.696 61.651 62.300 0.079 0.000 0.901 90 V CB 2.258 34.098 31.823 0.029 0.000 1.003 90 V HN 0.820 nan 8.190 nan 0.000 0.425 91 R N 3.826 124.451 120.500 0.209 0.000 2.651 91 R HA 0.621 4.960 4.340 -0.001 0.000 0.278 91 R C -3.202 172.847 176.300 -0.418 0.000 1.010 91 R CA -1.827 54.249 56.100 -0.040 0.000 0.896 91 R CB 2.803 33.043 30.300 -0.101 0.000 1.211 91 R HN 0.609 nan 8.270 nan 0.000 0.456 92 P HA 0.350 nan 4.420 nan 0.000 0.284 92 P C -1.297 175.323 177.300 -1.133 0.000 1.253 92 P CA -0.248 62.141 63.100 -1.186 0.000 0.800 92 P CB 0.629 31.553 31.700 -1.294 0.000 0.961 93 Y N -0.687 119.428 120.300 -0.308 0.000 2.504 93 Y HA 0.344 4.893 4.550 -0.001 0.000 0.344 93 Y C 0.396 176.258 175.900 -0.064 0.000 1.023 93 Y CA -0.532 57.473 58.100 -0.159 0.000 1.020 93 Y CB 2.000 40.393 38.460 -0.111 0.000 1.282 93 Y HN 0.131 nan 8.280 nan 0.000 0.454 94 T N 5.328 119.932 114.554 0.084 0.000 2.756 94 T HA 0.380 4.729 4.350 -0.001 0.000 0.290 94 T C -2.636 172.120 174.700 0.095 0.000 0.985 94 T CA -1.593 60.546 62.100 0.066 0.000 0.955 94 T CB 0.889 69.731 68.868 -0.045 0.000 0.930 94 T HN 0.176 nan 8.240 nan 0.000 0.451 95 P HA 0.154 nan 4.420 nan 0.000 0.268 95 P C 0.950 178.299 177.300 0.082 0.000 1.208 95 P CA -0.348 62.832 63.100 0.133 0.000 0.777 95 P CB 0.428 32.212 31.700 0.141 0.000 0.875 96 I N -1.498 119.129 120.570 0.094 0.000 3.419 96 I HA 0.052 4.222 4.170 -0.001 0.000 0.286 96 I C 0.620 176.780 176.117 0.071 0.000 1.268 96 I CA 0.062 61.401 61.300 0.065 0.000 1.414 96 I CB -0.396 37.642 38.000 0.064 0.000 1.074 96 I HN 0.120 nan 8.210 nan 0.000 0.457 97 S N 1.382 117.138 115.700 0.092 0.000 2.655 97 S HA 0.639 5.109 4.470 -0.001 0.000 0.265 97 S C 0.321 174.916 174.600 -0.007 0.000 1.240 97 S CA -0.111 58.121 58.200 0.052 0.000 0.986 97 S CB 1.247 64.463 63.200 0.027 0.000 0.985 97 S HN 0.554 nan 8.310 nan 0.000 0.562 98 S N -0.882 114.784 115.700 -0.056 0.000 2.811 98 S HA 0.474 4.944 4.470 -0.001 0.000 0.311 98 S C -0.365 174.176 174.600 -0.098 0.000 1.152 98 S CA -0.732 57.434 58.200 -0.057 0.000 0.864 98 S CB 0.791 63.967 63.200 -0.040 0.000 1.226 98 S HN 0.514 nan 8.310 nan 0.000 0.541 99 D N 0.644 120.997 120.400 -0.077 0.000 2.378 99 D HA 0.087 4.726 4.640 -0.001 0.000 0.227 99 D C 0.550 176.794 176.300 -0.094 0.000 1.012 99 D CA 0.630 54.577 54.000 -0.089 0.000 0.905 99 D CB -0.230 40.529 40.800 -0.068 0.000 0.895 99 D HN 0.458 nan 8.370 nan 0.000 0.532 100 D N 0.297 120.646 120.400 -0.085 0.000 2.234 100 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 100 D C 0.151 176.390 176.300 -0.102 0.000 0.962 100 D CA 0.629 54.585 54.000 -0.073 0.000 0.855 100 D CB 0.089 40.863 40.800 -0.044 0.000 0.951 100 D HN 0.221 nan 8.370 nan 0.000 0.500 101 D N 1.864 122.154 120.400 -0.182 0.000 2.351 101 D HA 0.078 4.717 4.640 -0.001 0.000 0.251 101 D C 0.351 176.433 176.300 -0.364 0.000 1.137 101 D CA 0.180 53.978 54.000 -0.337 0.000 0.879 101 D CB 1.113 41.496 40.800 -0.694 0.000 1.181 101 D HN -0.161 nan 8.370 nan 0.000 0.448 102 K N 0.634 120.897 120.400 -0.229 0.000 2.213 102 K HA 0.438 4.758 4.320 -0.001 0.000 0.270 102 K C 1.026 177.601 176.600 -0.042 0.000 1.002 102 K CA -0.748 55.473 56.287 -0.110 0.000 0.868 102 K CB 1.564 34.056 32.500 -0.013 0.000 1.093 102 K HN 0.688 nan 8.250 nan 0.000 0.454 103 G N 2.286 111.069 108.800 -0.028 0.000 2.176 103 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.253 103 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.253 103 G C -0.176 174.820 174.900 0.160 0.000 0.979 103 G CA 0.606 45.755 45.100 0.083 0.000 0.641 103 G HN 0.614 nan 8.290 nan 0.000 0.530 104 F N -1.973 117.979 119.950 0.003 0.000 2.668 104 F HA 0.818 5.345 4.527 -0.001 0.000 0.309 104 F C -0.996 174.816 175.800 0.020 0.000 1.117 104 F CA -1.440 56.567 58.000 0.011 0.000 0.951 104 F CB 1.682 40.695 39.000 0.021 0.000 1.323 104 F HN 0.541 nan 8.300 nan 0.000 0.451 105 V N 1.803 121.856 119.914 0.232 0.000 2.588 105 V HA 0.545 4.665 4.120 -0.001 0.000 0.304 105 V C -1.637 174.725 176.094 0.447 0.000 1.042 105 V CA -0.248 62.172 62.300 0.201 0.000 0.877 105 V CB 1.761 33.621 31.823 0.060 0.000 0.996 105 V HN 0.859 nan 8.190 nan 0.000 0.425 106 D N 5.959 126.597 120.400 0.397 0.000 2.256 106 D HA 0.532 5.172 4.640 -0.001 0.000 0.240 106 D C -0.605 175.873 176.300 0.298 0.000 1.062 106 D CA 0.116 54.325 54.000 0.349 0.000 0.832 106 D CB 1.874 42.848 40.800 0.289 0.000 1.135 106 D HN 0.483 nan 8.370 nan 0.000 0.484 107 L N 1.684 123.109 121.223 0.337 0.000 2.334 107 L HA 0.520 4.860 4.340 -0.001 0.000 0.276 107 L C -0.007 176.955 176.870 0.153 0.000 1.014 107 L CA -1.361 53.636 54.840 0.263 0.000 0.815 107 L CB 1.943 44.192 42.059 0.316 0.000 1.268 107 L HN 0.111 nan 8.230 nan 0.000 0.428 108 V N 1.063 121.033 119.914 0.093 0.000 2.370 108 V HA 0.572 4.692 4.120 -0.001 0.000 0.279 108 V C -0.332 175.786 176.094 0.039 0.000 1.029 108 V CA -0.422 61.887 62.300 0.015 0.000 0.870 108 V CB 1.473 33.302 31.823 0.009 0.000 0.984 108 V HN 0.442 nan 8.190 nan 0.000 0.451 109 I N 4.209 124.770 120.570 -0.015 0.000 2.466 109 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 109 I C -0.087 176.008 176.117 -0.037 0.000 1.026 109 I CA -0.684 60.646 61.300 0.049 0.000 1.078 109 I CB 1.932 40.057 38.000 0.207 0.000 1.249 109 I HN 0.830 nan 8.210 nan 0.000 0.429 110 K N 5.648 126.019 120.400 -0.049 0.000 2.227 110 K HA 0.546 4.865 4.320 -0.001 0.000 0.280 110 K C -1.150 175.264 176.600 -0.310 0.000 1.041 110 K CA -0.406 55.752 56.287 -0.215 0.000 0.905 110 K CB 1.320 33.654 32.500 -0.277 0.000 1.068 110 K HN 0.388 nan 8.250 nan 0.000 0.470 111 V N 5.673 125.343 119.914 -0.407 0.000 2.432 111 V HA 0.158 4.277 4.120 -0.001 0.000 0.275 111 V C -0.807 174.878 176.094 -0.682 0.000 1.043 111 V CA -0.621 61.360 62.300 -0.532 0.000 0.925 111 V CB 0.441 31.784 31.823 -0.800 0.000 0.985 111 V HN 0.624 nan 8.190 nan 0.000 0.466 112 Y N 4.908 125.040 120.300 -0.281 0.000 2.595 112 Y HA 0.446 4.995 4.550 -0.001 0.000 0.347 112 Y C 0.167 175.988 175.900 -0.131 0.000 1.025 112 Y CA -0.522 57.491 58.100 -0.146 0.000 1.295 112 Y CB 0.105 38.504 38.460 -0.101 0.000 1.147 112 Y HN 0.488 nan 8.280 nan 0.000 0.515 113 F N 4.137 124.178 119.950 0.151 0.000 2.471 113 F HA 0.153 4.680 4.527 -0.001 0.000 0.353 113 F C 0.920 176.811 175.800 0.151 0.000 1.113 113 F CA -0.788 57.289 58.000 0.128 0.000 1.262 113 F CB 0.625 39.683 39.000 0.097 0.000 1.146 113 F HN 0.339 nan 8.300 nan 0.000 0.578 114 K N 2.290 122.892 120.400 0.336 0.000 2.149 114 K HA 0.004 4.323 4.320 -0.001 0.000 0.245 114 K C -0.077 176.655 176.600 0.220 0.000 1.024 114 K CA -0.130 56.303 56.287 0.243 0.000 0.899 114 K CB 0.274 32.887 32.500 0.188 0.000 1.038 114 K HN 0.772 nan 8.250 nan 0.000 0.496 115 D N 0.272 120.776 120.400 0.174 0.000 2.737 115 D HA -0.158 4.482 4.640 -0.001 0.000 0.233 115 D C -0.101 176.279 176.300 0.133 0.000 1.155 115 D CA 1.415 55.494 54.000 0.131 0.000 0.667 115 D CB -1.278 39.579 40.800 0.094 0.000 1.060 115 D HN 0.737 nan 8.370 nan 0.000 0.427 116 T N -2.047 112.620 114.554 0.187 0.000 3.174 116 T HA -0.005 4.344 4.350 -0.001 0.000 0.252 116 T C 0.444 175.263 174.700 0.200 0.000 0.984 116 T CA -0.004 62.208 62.100 0.186 0.000 1.113 116 T CB 0.670 69.689 68.868 0.251 0.000 1.088 116 T HN 0.346 nan 8.240 nan 0.000 0.442 117 H N 2.459 121.641 119.070 0.187 0.000 2.517 117 H HA 0.310 4.866 4.556 -0.001 0.000 0.317 117 H C -1.948 173.468 175.328 0.147 0.000 1.080 117 H CA -2.010 54.157 56.048 0.198 0.000 1.301 117 H CB 1.809 31.759 29.762 0.314 0.000 1.425 117 H HN -0.092 nan 8.280 nan 0.000 0.471 118 P HA -0.159 nan 4.420 nan 0.000 0.215 118 P C 0.599 177.940 177.300 0.070 0.000 1.153 118 P CA 1.535 64.641 63.100 0.011 0.000 0.853 118 P CB 0.292 31.940 31.700 -0.087 0.000 0.788 119 K N -2.068 118.444 120.400 0.187 0.000 2.426 119 K HA 0.108 4.428 4.320 -0.001 0.000 0.193 119 K C -0.086 176.169 176.600 -0.575 0.000 1.028 119 K CA 0.431 56.607 56.287 -0.184 0.000 1.047 119 K CB 0.067 32.390 32.500 -0.295 0.000 0.821 119 K HN 0.203 nan 8.250 nan 0.000 0.513 120 F N 0.668 120.746 119.950 0.213 0.000 2.646 120 F HA 0.214 4.740 4.527 -0.001 0.000 0.336 120 F C -1.853 174.019 175.800 0.121 0.000 1.437 120 F CA -1.843 56.211 58.000 0.089 0.000 1.142 120 F CB 1.303 40.285 39.000 -0.030 0.000 1.530 120 F HN -0.128 nan 8.300 nan 0.000 0.591 121 P HA -0.187 nan 4.420 nan 0.000 0.220 121 P C 1.445 178.844 177.300 0.165 0.000 1.148 121 P CA 1.331 64.529 63.100 0.164 0.000 0.803 121 P CB 0.343 32.103 31.700 0.099 0.000 0.782 122 A N -0.500 122.418 122.820 0.163 0.000 2.119 122 A HA 0.369 4.688 4.320 -0.001 0.000 0.216 122 A C 1.348 179.024 177.584 0.153 0.000 1.152 122 A CA 1.075 53.196 52.037 0.140 0.000 0.708 122 A CB -1.268 17.802 19.000 0.117 0.000 0.805 122 A HN 0.402 nan 8.150 nan 0.000 0.460 123 G N -1.865 107.047 108.800 0.187 0.000 2.698 123 G HA2 0.213 4.173 3.960 -0.001 0.000 0.233 123 G HA3 0.213 4.173 3.960 -0.001 0.000 0.233 123 G C 0.397 175.349 174.900 0.086 0.000 1.352 123 G CA -0.267 44.933 45.100 0.166 0.000 0.879 123 G HN 1.445 nan 8.290 nan 0.000 0.567 124 G N -0.531 108.318 108.800 0.082 0.000 2.390 124 G HA2 0.533 4.493 3.960 -0.001 0.000 0.270 124 G HA3 0.533 4.493 3.960 -0.001 0.000 0.270 124 G C 0.888 175.823 174.900 0.058 0.000 1.211 124 G CA 0.545 45.663 45.100 0.029 0.000 0.842 124 G HN 0.798 nan 8.290 nan 0.000 0.519 125 K N 1.598 122.019 120.400 0.036 0.000 1.967 125 K HA -0.118 4.202 4.320 -0.001 0.000 0.212 125 K C 2.379 179.029 176.600 0.083 0.000 1.044 125 K CA 1.300 57.619 56.287 0.053 0.000 0.942 125 K CB -0.193 32.320 32.500 0.021 0.000 0.726 125 K HN 0.476 nan 8.250 nan 0.000 0.440 126 M N 1.718 121.365 119.600 0.077 0.000 2.117 126 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 126 M C 2.193 178.573 176.300 0.134 0.000 1.065 126 M CA 1.874 57.238 55.300 0.107 0.000 1.114 126 M CB -0.431 32.255 32.600 0.144 0.000 1.361 126 M HN 0.189 nan 8.290 nan 0.000 0.408 127 S N -0.785 114.996 115.700 0.135 0.000 2.382 127 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 127 S C 1.900 176.509 174.600 0.015 0.000 1.027 127 S CA 1.399 59.654 58.200 0.090 0.000 0.991 127 S CB -0.800 62.472 63.200 0.120 0.000 0.823 127 S HN 0.711 nan 8.310 nan 0.000 0.469 128 Q N -0.778 119.038 119.800 0.027 0.000 2.245 128 Q HA 0.039 4.379 4.340 -0.001 0.000 0.201 128 Q C 1.831 177.858 176.000 0.045 0.000 0.955 128 Q CA 1.003 56.809 55.803 0.004 0.000 0.870 128 Q CB -0.261 28.500 28.738 0.038 0.000 0.945 128 Q HN 0.770 nan 8.270 nan 0.000 0.461 129 Y N 1.224 121.506 120.300 -0.029 0.000 2.145 129 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 129 Y C 1.839 177.685 175.900 -0.091 0.000 1.145 129 Y CA 1.390 59.466 58.100 -0.040 0.000 1.148 129 Y CB -0.064 38.377 38.460 -0.031 0.000 0.981 129 Y HN 0.014 nan 8.280 nan 0.000 0.507 130 L N -0.012 121.210 121.223 -0.002 0.000 2.046 130 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 130 L C 2.474 179.121 176.870 -0.372 0.000 1.077 130 L CA 1.819 56.506 54.840 -0.254 0.000 0.747 130 L CB -0.568 41.337 42.059 -0.257 0.000 0.896 130 L HN 0.209 nan 8.230 nan 0.000 0.432 131 E N 0.229 120.352 120.200 -0.128 0.000 2.160 131 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 131 E C 2.109 178.690 176.600 -0.032 0.000 0.991 131 E CA 1.600 58.005 56.400 0.009 0.000 0.810 131 E CB -0.073 29.642 29.700 0.024 0.000 0.742 131 E HN 0.472 nan 8.360 nan 0.000 0.466 132 S N -0.915 114.715 115.700 -0.116 0.000 2.558 132 S HA 0.122 4.591 4.470 -0.001 0.000 0.217 132 S C 0.890 175.376 174.600 -0.189 0.000 0.975 132 S CA -0.299 57.827 58.200 -0.122 0.000 0.912 132 S CB -0.308 62.813 63.200 -0.131 0.000 0.776 132 S HN 0.136 nan 8.310 nan 0.000 0.526 133 M N 2.714 122.154 119.600 -0.267 0.000 2.248 133 M HA 0.170 4.649 4.480 -0.001 0.000 0.345 133 M C 0.110 176.321 176.300 -0.148 0.000 1.243 133 M CA 0.295 55.444 55.300 -0.251 0.000 1.090 133 M CB 0.441 32.871 32.600 -0.283 0.000 1.683 133 M HN 0.264 nan 8.290 nan 0.000 0.450 134 Q N 2.186 121.922 119.800 -0.107 0.000 2.205 134 Q HA 0.442 4.782 4.340 -0.001 0.000 0.249 134 Q C -0.442 175.525 176.000 -0.055 0.000 0.948 134 Q CA -0.829 54.936 55.803 -0.063 0.000 0.895 134 Q CB 1.706 30.417 28.738 -0.046 0.000 1.249 134 Q HN 0.725 nan 8.270 nan 0.000 0.458 135 I N 0.673 121.219 120.570 -0.040 0.000 2.821 135 I HA -0.038 4.131 4.170 -0.001 0.000 0.294 135 I C 1.129 177.232 176.117 -0.023 0.000 1.210 135 I CA 2.077 63.355 61.300 -0.038 0.000 1.430 135 I CB -0.052 37.930 38.000 -0.029 0.000 1.356 135 I HN 0.935 nan 8.210 nan 0.000 0.563 136 G N 4.440 113.230 108.800 -0.016 0.000 2.241 136 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 136 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 136 G C 0.111 175.029 174.900 0.030 0.000 0.998 136 G CA 0.104 45.209 45.100 0.009 0.000 0.621 136 G HN 0.649 nan 8.290 nan 0.000 0.519 137 D N 1.937 122.348 120.400 0.019 0.000 2.423 137 D HA 0.466 5.105 4.640 -0.001 0.000 0.238 137 D C 1.179 177.545 176.300 0.110 0.000 1.142 137 D CA 1.274 55.297 54.000 0.038 0.000 0.884 137 D CB 1.039 41.832 40.800 -0.011 0.000 1.199 137 D HN 0.560 nan 8.370 nan 0.000 0.438 138 T N -0.847 113.785 114.554 0.129 0.000 2.929 138 T HA 0.706 5.056 4.350 -0.001 0.000 0.284 138 T C 0.126 174.953 174.700 0.213 0.000 1.014 138 T CA -0.885 61.325 62.100 0.183 0.000 1.051 138 T CB 1.233 70.184 68.868 0.139 0.000 1.028 138 T HN 0.355 nan 8.240 nan 0.000 0.485 139 I N 0.341 121.051 120.570 0.233 0.000 2.769 139 I HA 0.443 4.613 4.170 -0.001 0.000 0.298 139 I C -0.977 175.232 176.117 0.154 0.000 1.128 139 I CA -1.014 60.383 61.300 0.162 0.000 1.031 139 I CB 2.439 40.501 38.000 0.105 0.000 1.235 139 I HN 0.762 nan 8.210 nan 0.000 0.423 140 E N 5.175 125.420 120.200 0.075 0.000 2.200 140 E HA 0.338 4.687 4.350 -0.001 0.000 0.283 140 E C -1.588 175.072 176.600 0.100 0.000 1.015 140 E CA -0.312 56.166 56.400 0.130 0.000 0.819 140 E CB 1.163 30.897 29.700 0.056 0.000 1.081 140 E HN 0.235 nan 8.360 nan 0.000 0.397 141 F N 2.182 122.158 119.950 0.042 0.000 2.422 141 F HA 0.468 4.994 4.527 -0.001 0.000 0.333 141 F C 0.456 176.361 175.800 0.174 0.000 1.095 141 F CA -0.561 57.485 58.000 0.077 0.000 1.038 141 F CB 1.407 40.432 39.000 0.043 0.000 1.156 141 F HN 0.216 nan 8.300 nan 0.000 0.483 142 R N 1.217 121.909 120.500 0.320 0.000 2.651 142 R HA 0.764 5.104 4.340 -0.001 0.000 0.278 142 R C -0.635 175.830 176.300 0.275 0.000 1.010 142 R CA -0.531 55.739 56.100 0.283 0.000 0.896 142 R CB 2.106 32.508 30.300 0.170 0.000 1.211 142 R HN 0.904 nan 8.270 nan 0.000 0.456 143 G N 2.872 111.809 108.800 0.229 0.000 2.344 143 G HA2 0.172 4.132 3.960 -0.001 0.000 0.282 143 G HA3 0.172 4.132 3.960 -0.001 0.000 0.282 143 G C -3.133 171.835 174.900 0.114 0.000 1.281 143 G CA -0.844 44.356 45.100 0.167 0.000 0.877 143 G HN 0.435 nan 8.290 nan 0.000 0.494 144 P HA 0.546 nan 4.420 nan 0.000 0.276 144 P C -0.579 176.722 177.300 0.001 0.000 1.252 144 P CA -0.141 62.977 63.100 0.031 0.000 0.802 144 P CB 1.885 33.587 31.700 0.004 0.000 1.035 145 S N -0.859 114.770 115.700 -0.117 0.000 2.569 145 S HA 0.791 5.261 4.470 -0.001 0.000 0.280 145 S C -0.829 173.516 174.600 -0.425 0.000 1.111 145 S CA 0.029 58.133 58.200 -0.158 0.000 0.887 145 S CB 0.968 64.222 63.200 0.090 0.000 1.095 145 S HN 0.965 nan 8.310 nan 0.000 0.476 146 G N 1.903 110.648 108.800 -0.091 0.000 2.379 146 G HA2 0.045 4.005 3.960 -0.001 0.000 0.609 146 G HA3 0.045 4.005 3.960 -0.001 0.000 0.609 146 G C -0.238 174.754 174.900 0.154 0.000 1.484 146 G CA -0.638 44.525 45.100 0.104 0.000 0.921 146 G HN 0.740 nan 8.290 nan 0.000 0.658 147 L N 0.240 121.623 121.223 0.268 0.000 2.492 147 L HA 0.328 4.668 4.340 -0.001 0.000 0.223 147 L C 1.250 178.151 176.870 0.051 0.000 1.132 147 L CA 0.528 55.489 54.840 0.201 0.000 0.850 147 L CB -0.011 42.239 42.059 0.319 0.000 0.966 147 L HN 0.489 nan 8.230 nan 0.000 0.454 148 L N 0.395 121.594 121.223 -0.039 0.000 2.341 148 L HA 0.614 4.954 4.340 -0.001 0.000 0.278 148 L C -1.141 175.728 176.870 -0.002 0.000 1.005 148 L CA -0.474 54.220 54.840 -0.243 0.000 0.818 148 L CB 2.122 43.655 42.059 -0.877 0.000 1.259 148 L HN -0.350 nan 8.230 nan 0.000 0.418 149 V N 4.347 124.280 119.914 0.031 0.000 2.638 149 V HA 0.266 4.386 4.120 -0.001 0.000 0.306 149 V C -1.144 174.990 176.094 0.067 0.000 1.052 149 V CA -0.614 61.722 62.300 0.061 0.000 0.885 149 V CB 1.690 33.517 31.823 0.006 0.000 0.999 149 V HN 0.597 nan 8.190 nan 0.000 0.424 150 Y N 3.480 123.704 120.300 -0.126 0.000 2.404 150 Y HA 0.282 4.832 4.550 -0.000 0.000 0.344 150 Y C 1.166 176.881 175.900 -0.307 0.000 0.995 150 Y CA -0.125 57.722 58.100 -0.422 0.000 1.201 150 Y CB 1.203 39.389 38.460 -0.457 0.000 1.151 150 Y HN 0.717 nan 8.280 nan 0.000 0.517 151 Q N 4.405 123.765 119.800 -0.734 0.000 2.319 151 Q HA 0.311 4.650 4.340 -0.001 0.000 0.202 151 Q C 0.505 176.066 176.000 -0.731 0.000 0.896 151 Q CA 0.325 55.796 55.803 -0.555 0.000 0.942 151 Q CB 0.487 29.031 28.738 -0.323 0.000 1.083 151 Q HN 1.038 nan 8.270 nan 0.000 0.510 152 G N 1.714 109.647 108.800 -1.444 0.000 2.663 152 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 152 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 152 G C -0.736 173.793 174.900 -0.620 0.000 1.246 152 G CA -0.664 43.795 45.100 -1.067 0.000 0.795 152 G HN 0.137 nan 8.290 nan 0.000 0.627 153 K N -0.782 119.453 120.400 -0.274 0.000 3.156 153 K HA -0.183 4.137 4.320 -0.001 0.000 0.266 153 K C 1.576 178.164 176.600 -0.020 0.000 0.966 153 K CA 1.939 58.167 56.287 -0.099 0.000 0.719 153 K CB -1.769 30.664 32.500 -0.111 0.000 1.333 153 K HN 2.811 nan 8.250 nan 0.000 0.468 154 G N -0.018 108.854 108.800 0.119 0.000 2.199 154 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.254 154 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.254 154 G C 0.055 175.072 174.900 0.195 0.000 0.982 154 G CA 0.679 45.921 45.100 0.237 0.000 0.632 154 G HN 0.400 nan 8.290 nan 0.000 0.529 155 K N 0.414 120.759 120.400 -0.092 0.000 2.285 155 K HA 0.596 4.916 4.320 -0.001 0.000 0.286 155 K C -0.800 175.665 176.600 -0.224 0.000 1.072 155 K CA -0.552 55.672 56.287 -0.105 0.000 0.913 155 K CB 0.025 32.419 32.500 -0.177 0.000 1.067 155 K HN 0.033 nan 8.250 nan 0.000 0.479 156 F N 2.058 122.038 119.950 0.050 0.000 2.469 156 F HA 0.433 4.960 4.527 -0.000 0.000 0.332 156 F C 0.288 176.067 175.800 -0.035 0.000 1.103 156 F CA -0.801 57.224 58.000 0.041 0.000 0.979 156 F CB 1.991 41.006 39.000 0.025 0.000 1.137 156 F HN 0.465 nan 8.300 nan 0.000 0.463 157 A N 5.452 128.332 122.820 0.100 0.000 2.256 157 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 157 A C -0.727 176.861 177.584 0.006 0.000 1.318 157 A CA -0.435 51.620 52.037 0.031 0.000 0.894 157 A CB -0.171 18.823 19.000 -0.010 0.000 1.165 157 A HN 0.725 nan 8.150 nan 0.000 0.525 158 I N 3.118 123.682 120.570 -0.010 0.000 2.410 158 I HA 0.320 4.489 4.170 -0.001 0.000 0.286 158 I C 0.059 176.181 176.117 0.009 0.000 1.009 158 I CA -0.509 60.757 61.300 -0.056 0.000 1.111 158 I CB 1.721 39.649 38.000 -0.120 0.000 1.262 158 I HN 0.654 nan 8.210 nan 0.000 0.443 159 R N 6.990 127.510 120.500 0.034 0.000 2.390 159 R HA 0.247 4.587 4.340 -0.001 0.000 0.291 159 R C -1.467 174.883 176.300 0.083 0.000 1.070 159 R CA -1.362 54.770 56.100 0.053 0.000 1.014 159 R CB 0.661 30.993 30.300 0.053 0.000 1.007 159 R HN 0.377 nan 8.270 nan 0.000 0.466 160 P HA -0.138 nan 4.420 nan 0.000 0.218 160 P C -0.633 176.699 177.300 0.054 0.000 1.149 160 P CA 1.396 64.530 63.100 0.057 0.000 0.817 160 P CB 0.136 31.856 31.700 0.034 0.000 0.785 161 D N -3.895 116.535 120.400 0.049 0.000 2.665 161 D HA 0.203 4.842 4.640 -0.001 0.000 0.287 161 D C 0.568 176.895 176.300 0.044 0.000 1.266 161 D CA -0.911 53.115 54.000 0.044 0.000 0.830 161 D CB 0.533 41.348 40.800 0.025 0.000 1.356 161 D HN -0.378 nan 8.370 nan 0.000 0.437 162 K N -0.126 120.298 120.400 0.040 0.000 2.063 162 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 162 K C 1.804 178.418 176.600 0.025 0.000 1.048 162 K CA 1.893 58.201 56.287 0.036 0.000 0.928 162 K CB -0.003 32.514 32.500 0.028 0.000 0.713 162 K HN 0.485 nan 8.250 nan 0.000 0.442 163 K N -0.221 120.190 120.400 0.018 0.000 2.439 163 K HA 0.028 4.348 4.320 -0.001 0.000 0.197 163 K C -0.175 176.432 176.600 0.012 0.000 1.041 163 K CA 0.581 56.876 56.287 0.012 0.000 0.970 163 K CB 0.276 32.781 32.500 0.008 0.000 0.773 163 K HN -0.082 nan 8.250 nan 0.000 0.479 164 S N 1.559 117.269 115.700 0.017 0.000 2.651 164 S HA 0.274 4.743 4.470 -0.001 0.000 0.291 164 S C -0.397 174.212 174.600 0.016 0.000 1.141 164 S CA -0.907 57.302 58.200 0.015 0.000 1.027 164 S CB 1.112 64.322 63.200 0.018 0.000 1.043 164 S HN 0.230 nan 8.310 nan 0.000 0.530 165 N N 3.124 121.831 118.700 0.012 0.000 2.479 165 N HA 0.229 4.968 4.740 -0.001 0.000 0.257 165 N C -2.447 173.070 175.510 0.013 0.000 1.232 165 N CA -1.114 51.942 53.050 0.010 0.000 0.920 165 N CB -0.154 38.337 38.487 0.006 0.000 1.105 165 N HN 0.347 nan 8.380 nan 0.000 0.444 166 P HA 0.202 nan 4.420 nan 0.000 0.279 166 P C -0.337 176.970 177.300 0.010 0.000 1.239 166 P CA -0.270 62.837 63.100 0.011 0.000 0.789 166 P CB 0.852 32.555 31.700 0.005 0.000 0.933 167 I N 3.948 124.527 120.570 0.014 0.000 2.371 167 I HA 0.213 4.383 4.170 -0.001 0.000 0.290 167 I C 0.702 176.831 176.117 0.021 0.000 1.028 167 I CA -0.639 60.670 61.300 0.016 0.000 1.345 167 I CB 0.316 38.327 38.000 0.018 0.000 1.407 167 I HN 0.196 nan 8.210 nan 0.000 0.501 168 I N 7.058 127.640 120.570 0.020 0.000 2.331 168 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 168 I C 0.304 176.445 176.117 0.040 0.000 0.998 168 I CA -0.401 60.915 61.300 0.026 0.000 1.267 168 I CB 0.850 38.854 38.000 0.007 0.000 1.386 168 I HN 0.517 nan 8.210 nan 0.000 0.476 169 R N 3.626 124.169 120.500 0.071 0.000 2.510 169 R HA 0.414 4.753 4.340 -0.001 0.000 0.287 169 R C -1.082 175.296 176.300 0.130 0.000 1.084 169 R CA -0.389 55.760 56.100 0.081 0.000 0.934 169 R CB 1.886 32.225 30.300 0.066 0.000 1.201 169 R HN 0.634 nan 8.270 nan 0.000 0.431 170 T N 3.782 118.396 114.554 0.101 0.000 2.817 170 T HA 0.345 4.695 4.350 -0.001 0.000 0.293 170 T C -0.013 174.768 174.700 0.135 0.000 0.964 170 T CA -0.471 61.702 62.100 0.122 0.000 1.085 170 T CB 1.123 70.033 68.868 0.070 0.000 0.921 170 T HN 0.404 nan 8.240 nan 0.000 0.502 171 V N 1.596 121.625 119.914 0.192 0.000 2.864 171 V HA 0.603 4.723 4.120 -0.001 0.000 0.314 171 V C 0.657 176.849 176.094 0.164 0.000 1.073 171 V CA -0.959 61.438 62.300 0.161 0.000 0.956 171 V CB 2.191 34.108 31.823 0.156 0.000 1.023 171 V HN 0.727 nan 8.190 nan 0.000 0.435 172 K N 1.090 121.568 120.400 0.129 0.000 2.262 172 K HA 0.231 4.550 4.320 -0.001 0.000 0.200 172 K C 0.562 177.253 176.600 0.150 0.000 1.049 172 K CA 1.177 57.543 56.287 0.132 0.000 0.979 172 K CB 0.346 32.908 32.500 0.103 0.000 0.773 172 K HN 0.985 nan 8.250 nan 0.000 0.474 173 S N -0.670 115.112 115.700 0.137 0.000 2.588 173 S HA 0.536 5.006 4.470 -0.001 0.000 0.275 173 S C -0.786 173.878 174.600 0.108 0.000 1.130 173 S CA -1.023 57.268 58.200 0.152 0.000 0.855 173 S CB 2.404 65.686 63.200 0.137 0.000 1.116 173 S HN -0.174 nan 8.310 nan 0.000 0.472 174 V N 1.277 121.268 119.914 0.128 0.000 2.483 174 V HA 0.742 4.862 4.120 -0.001 0.000 0.297 174 V C 0.726 176.860 176.094 0.067 0.000 1.027 174 V CA -0.336 61.990 62.300 0.042 0.000 0.855 174 V CB 1.491 33.336 31.823 0.036 0.000 0.995 174 V HN 1.214 nan 8.190 nan 0.000 0.424 175 G N 4.514 113.295 108.800 -0.031 0.000 2.395 175 G HA2 0.673 4.633 3.960 -0.001 0.000 0.283 175 G HA3 0.673 4.633 3.960 -0.001 0.000 0.283 175 G C -0.675 174.234 174.900 0.014 0.000 1.178 175 G CA -0.480 44.607 45.100 -0.021 0.000 0.837 175 G HN 0.578 nan 8.290 nan 0.000 0.518 176 M N 1.883 121.533 119.600 0.082 0.000 2.267 176 M HA 0.391 4.870 4.480 -0.001 0.000 0.289 176 M C -1.004 175.364 176.300 0.114 0.000 1.043 176 M CA -0.279 55.080 55.300 0.099 0.000 0.928 176 M CB 2.678 35.348 32.600 0.118 0.000 1.613 176 M HN 0.248 nan 8.290 nan 0.000 0.450 177 I N 2.543 123.177 120.570 0.107 0.000 2.389 177 I HA 0.779 4.949 4.170 -0.001 0.000 0.288 177 I C -0.338 175.862 176.117 0.138 0.000 0.999 177 I CA -0.621 60.757 61.300 0.130 0.000 1.129 177 I CB 1.762 39.825 38.000 0.106 0.000 1.288 177 I HN 0.759 nan 8.210 nan 0.000 0.444 178 A N 4.422 127.351 122.820 0.183 0.000 2.386 178 A HA 0.903 5.223 4.320 -0.001 0.000 0.311 178 A C -0.297 177.487 177.584 0.334 0.000 1.068 178 A CA -0.622 51.528 52.037 0.188 0.000 0.743 178 A CB 1.661 20.672 19.000 0.019 0.000 1.258 178 A HN 0.795 nan 8.150 nan 0.000 0.429 179 G N 0.383 109.332 108.800 0.249 0.000 2.544 179 G HA2 0.641 4.601 3.960 -0.001 0.000 0.313 179 G HA3 0.641 4.601 3.960 -0.001 0.000 0.313 179 G C 0.584 175.630 174.900 0.242 0.000 1.316 179 G CA 0.375 45.615 45.100 0.233 0.000 0.944 179 G HN 2.162 nan 8.290 nan 0.000 0.489 180 G N 2.014 110.975 108.800 0.269 0.000 2.622 180 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.307 180 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.307 180 G C 1.696 176.752 174.900 0.261 0.000 1.226 180 G CA 1.615 46.841 45.100 0.211 0.000 0.997 180 G HN 1.936 nan 8.290 nan 0.000 0.551 181 T N -0.521 114.121 114.554 0.146 0.000 3.098 181 T HA 0.274 4.623 4.350 -0.001 0.000 0.266 181 T C 2.344 177.074 174.700 0.049 0.000 1.145 181 T CA 1.418 63.578 62.100 0.101 0.000 1.092 181 T CB -0.394 68.525 68.868 0.085 0.000 0.908 181 T HN 1.771 nan 8.240 nan 0.000 0.526 182 G N 1.318 110.157 108.800 0.065 0.000 2.527 182 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.219 182 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.219 182 G C 1.233 176.091 174.900 -0.071 0.000 1.117 182 G CA 0.510 45.615 45.100 0.008 0.000 0.759 182 G HN 0.541 nan 8.290 nan 0.000 0.556 183 I N 2.067 122.574 120.570 -0.104 0.000 2.361 183 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 183 I C 3.016 178.997 176.117 -0.228 0.000 1.133 183 I CA 2.035 63.138 61.300 -0.328 0.000 1.413 183 I CB -0.478 37.192 38.000 -0.550 0.000 1.073 183 I HN 0.268 nan 8.210 nan 0.000 0.424 184 T N -1.561 112.904 114.554 -0.148 0.000 2.777 184 T HA 0.000 4.350 4.350 -0.001 0.000 0.266 184 T C -0.187 174.388 174.700 -0.210 0.000 1.040 184 T CA 1.111 63.132 62.100 -0.132 0.000 1.141 184 T CB -2.002 66.834 68.868 -0.054 0.000 0.868 184 T HN 0.208 nan 8.240 nan 0.000 0.444 185 P HA 0.013 nan 4.420 nan 0.000 0.218 185 P C 1.746 178.769 177.300 -0.461 0.000 1.149 185 P CA 0.957 63.688 63.100 -0.615 0.000 0.817 185 P CB -0.171 30.737 31.700 -1.320 0.000 0.785 186 M N -1.559 117.858 119.600 -0.305 0.000 2.099 186 M HA -0.058 4.422 4.480 -0.001 0.000 0.262 186 M C 2.070 178.271 176.300 -0.165 0.000 1.067 186 M CA 1.371 56.577 55.300 -0.156 0.000 1.124 186 M CB -1.951 30.575 32.600 -0.123 0.000 1.353 186 M HN -0.024 nan 8.290 nan 0.000 0.410 187 L N 0.868 121.980 121.223 -0.184 0.000 2.079 187 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 187 L C 2.543 179.325 176.870 -0.146 0.000 1.081 187 L CA 1.879 56.618 54.840 -0.168 0.000 0.752 187 L CB -0.910 41.071 42.059 -0.129 0.000 0.896 187 L HN 0.421 nan 8.230 nan 0.000 0.433 188 Q N -1.028 118.696 119.800 -0.127 0.000 2.061 188 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 188 Q C 2.083 178.030 176.000 -0.089 0.000 0.984 188 Q CA 2.466 58.215 55.803 -0.091 0.000 0.846 188 Q CB -0.031 28.660 28.738 -0.079 0.000 0.902 188 Q HN 0.489 nan 8.270 nan 0.000 0.421 189 V N 0.867 120.722 119.914 -0.098 0.000 2.307 189 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 189 V C 2.336 178.309 176.094 -0.203 0.000 1.045 189 V CA 1.537 63.762 62.300 -0.126 0.000 1.024 189 V CB -0.513 31.282 31.823 -0.046 0.000 0.651 189 V HN 0.355 nan 8.190 nan 0.000 0.449 190 I N -0.219 120.216 120.570 -0.225 0.000 2.118 190 I HA -0.339 3.831 4.170 -0.001 0.000 0.241 190 I C 2.798 178.734 176.117 -0.302 0.000 1.070 190 I CA 1.938 63.032 61.300 -0.343 0.000 1.327 190 I CB -0.453 37.226 38.000 -0.535 0.000 1.034 190 I HN 0.212 nan 8.210 nan 0.000 0.405 191 R N 0.431 120.797 120.500 -0.224 0.000 2.081 191 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 191 R C 2.459 178.683 176.300 -0.127 0.000 1.131 191 R CA 1.432 57.435 56.100 -0.162 0.000 0.960 191 R CB -0.475 29.763 30.300 -0.103 0.000 0.856 191 R HN 0.411 nan 8.270 nan 0.000 0.436 192 A N 1.125 123.888 122.820 -0.096 0.000 1.902 192 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 192 A C 2.127 179.697 177.584 -0.024 0.000 1.181 192 A CA 1.309 53.328 52.037 -0.031 0.000 0.623 192 A CB -0.463 18.565 19.000 0.047 0.000 0.818 192 A HN 0.187 nan 8.150 nan 0.000 0.443 193 I N -0.858 119.662 120.570 -0.082 0.000 2.202 193 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 193 I C 2.514 178.539 176.117 -0.154 0.000 1.091 193 I CA 1.180 62.435 61.300 -0.075 0.000 1.368 193 I CB -0.275 37.644 38.000 -0.136 0.000 1.058 193 I HN 0.232 nan 8.210 nan 0.000 0.410 194 M N 0.842 120.284 119.600 -0.263 0.000 2.229 194 M HA -0.166 4.313 4.480 -0.001 0.000 0.264 194 M C 2.142 178.224 176.300 -0.364 0.000 1.063 194 M CA 1.611 56.621 55.300 -0.485 0.000 1.114 194 M CB -1.136 31.048 32.600 -0.693 0.000 1.387 194 M HN 0.307 nan 8.290 nan 0.000 0.420 195 K N -0.404 119.885 120.400 -0.184 0.000 2.432 195 K HA -0.046 4.273 4.320 -0.001 0.000 0.196 195 K C 0.101 176.664 176.600 -0.062 0.000 1.038 195 K CA 0.741 56.978 56.287 -0.084 0.000 0.986 195 K CB 0.000 32.470 32.500 -0.050 0.000 0.782 195 K HN 0.024 nan 8.250 nan 0.000 0.485 196 D N 2.244 122.594 120.400 -0.082 0.000 2.428 196 D HA 0.133 4.773 4.640 -0.001 0.000 0.221 196 D C -1.637 174.612 176.300 -0.086 0.000 1.123 196 D CA -2.847 51.109 54.000 -0.074 0.000 0.869 196 D CB 1.682 42.435 40.800 -0.078 0.000 1.032 196 D HN -0.038 nan 8.370 nan 0.000 0.506 197 P HA -0.049 nan 4.420 nan 0.000 0.225 197 P C 0.033 177.290 177.300 -0.072 0.000 1.148 197 P CA 0.705 63.795 63.100 -0.017 0.000 0.779 197 P CB 0.523 32.236 31.700 0.022 0.000 0.780 198 D N -0.643 119.666 120.400 -0.152 0.000 2.368 198 D HA 0.028 4.668 4.640 -0.001 0.000 0.218 198 D C 0.100 176.044 176.300 -0.592 0.000 1.112 198 D CA 0.241 54.056 54.000 -0.309 0.000 0.834 198 D CB 0.089 40.815 40.800 -0.123 0.000 0.953 198 D HN 0.138 nan 8.370 nan 0.000 0.505 199 D N 0.720 120.865 120.400 -0.426 0.000 2.396 199 D HA 0.026 4.665 4.640 -0.001 0.000 0.225 199 D C 0.559 176.678 176.300 -0.301 0.000 1.121 199 D CA -0.252 53.565 54.000 -0.306 0.000 0.853 199 D CB 0.450 41.185 40.800 -0.107 0.000 1.043 199 D HN 0.107 nan 8.370 nan 0.000 0.500 200 H N 2.083 121.184 119.070 0.052 0.000 2.517 200 H HA 0.105 4.660 4.556 -0.001 0.000 0.282 200 H C 0.219 175.594 175.328 0.078 0.000 1.023 200 H CA -0.024 56.060 56.048 0.059 0.000 1.169 200 H CB 0.080 29.874 29.762 0.053 0.000 1.454 200 H HN 0.247 nan 8.280 nan 0.000 0.556 201 T N 2.281 116.924 114.554 0.149 0.000 2.908 201 T HA 0.122 4.472 4.350 -0.001 0.000 0.301 201 T C 0.653 175.436 174.700 0.140 0.000 1.019 201 T CA 0.016 62.208 62.100 0.154 0.000 1.152 201 T CB 1.165 70.127 68.868 0.156 0.000 0.966 201 T HN -0.059 nan 8.240 nan 0.000 0.540 202 V N 3.642 123.659 119.914 0.171 0.000 2.370 202 V HA 0.257 4.376 4.120 -0.001 0.000 0.279 202 V C 0.362 176.599 176.094 0.238 0.000 1.029 202 V CA -0.922 61.485 62.300 0.179 0.000 0.870 202 V CB 0.996 32.941 31.823 0.203 0.000 0.984 202 V HN 1.036 nan 8.190 nan 0.000 0.451 203 C N 5.062 124.483 119.300 0.202 0.000 2.319 203 C HA 0.508 4.968 4.460 -0.001 0.000 0.335 203 C C 0.179 175.340 174.990 0.285 0.000 1.274 203 C CA -0.559 58.615 59.018 0.261 0.000 1.806 203 C CB -0.351 27.490 27.740 0.168 0.000 2.329 203 C HN 0.838 nan 8.230 nan 0.000 0.524 204 H N 2.935 122.113 119.070 0.180 0.000 2.638 204 H HA 0.407 4.962 4.556 -0.001 0.000 0.317 204 H C -0.777 174.645 175.328 0.158 0.000 1.006 204 H CA -0.623 55.516 56.048 0.152 0.000 1.222 204 H CB 1.602 31.426 29.762 0.104 0.000 1.419 204 H HN 0.426 nan 8.280 nan 0.000 0.489 205 L N 4.735 126.111 121.223 0.254 0.000 2.296 205 L HA 0.306 4.646 4.340 -0.001 0.000 0.286 205 L C -1.295 175.682 176.870 0.179 0.000 1.023 205 L CA -0.798 54.170 54.840 0.214 0.000 0.812 205 L CB 1.181 43.398 42.059 0.264 0.000 1.223 205 L HN 0.425 nan 8.230 nan 0.000 0.421 206 L N 6.244 127.592 121.223 0.208 0.000 2.294 206 L HA 0.549 4.888 4.340 -0.001 0.000 0.283 206 L C -1.674 175.381 176.870 0.307 0.000 1.015 206 L CA -0.085 54.905 54.840 0.249 0.000 0.831 206 L CB 1.019 43.232 42.059 0.256 0.000 1.217 206 L HN 0.560 nan 8.230 nan 0.000 0.420 207 F N 5.503 125.514 119.950 0.102 0.000 2.403 207 F HA 0.793 5.320 4.527 -0.001 0.000 0.355 207 F C -0.325 175.581 175.800 0.177 0.000 1.119 207 F CA -1.311 56.770 58.000 0.134 0.000 1.007 207 F CB 1.232 40.319 39.000 0.144 0.000 1.194 207 F HN 0.623 nan 8.300 nan 0.000 0.443 208 A N 5.545 128.514 122.820 0.248 0.000 2.317 208 A HA 0.776 5.096 4.320 -0.001 0.000 0.327 208 A C -0.981 176.546 177.584 -0.095 0.000 1.178 208 A CA -0.479 51.597 52.037 0.066 0.000 0.817 208 A CB 0.705 19.789 19.000 0.140 0.000 1.189 208 A HN 0.872 nan 8.150 nan 0.000 0.489 209 N N 0.200 118.812 118.700 -0.146 0.000 2.774 209 N HA 0.351 5.090 4.740 -0.001 0.000 0.264 209 N C 0.455 175.917 175.510 -0.081 0.000 1.415 209 N CA -0.738 52.216 53.050 -0.159 0.000 0.815 209 N CB 1.330 39.624 38.487 -0.322 0.000 1.514 209 N HN 0.669 nan 8.380 nan 0.000 0.523 210 Q N -0.455 119.313 119.800 -0.052 0.000 1.994 210 Q HA 0.044 4.383 4.340 -0.001 0.000 0.198 210 Q C 0.227 176.173 176.000 -0.090 0.000 0.976 210 Q CA 1.201 56.994 55.803 -0.017 0.000 0.828 210 Q CB 0.093 28.848 28.738 0.028 0.000 0.894 210 Q HN 0.760 nan 8.270 nan 0.000 0.432 211 T N -3.740 110.736 114.554 -0.131 0.000 2.887 211 T HA 0.240 4.590 4.350 -0.001 0.000 0.292 211 T C 0.477 175.016 174.700 -0.268 0.000 1.087 211 T CA -0.845 61.133 62.100 -0.205 0.000 1.009 211 T CB 1.852 70.630 68.868 -0.149 0.000 1.203 211 T HN 0.170 nan 8.240 nan 0.000 0.518 212 E N 0.687 120.677 120.200 -0.351 0.000 2.130 212 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 212 E C 1.846 178.321 176.600 -0.208 0.000 0.998 212 E CA 1.721 57.905 56.400 -0.360 0.000 0.806 212 E CB -0.110 29.382 29.700 -0.347 0.000 0.738 212 E HN 0.728 nan 8.360 nan 0.000 0.459 213 K N -0.210 120.109 120.400 -0.135 0.000 2.362 213 K HA -0.117 4.202 4.320 -0.001 0.000 0.200 213 K C 0.747 177.330 176.600 -0.028 0.000 1.046 213 K CA 1.442 57.696 56.287 -0.056 0.000 0.952 213 K CB 0.203 32.695 32.500 -0.013 0.000 0.753 213 K HN 0.049 nan 8.250 nan 0.000 0.466 214 D N 1.211 121.573 120.400 -0.063 0.000 2.339 214 D HA 0.102 4.741 4.640 -0.001 0.000 0.217 214 D C 0.274 176.502 176.300 -0.120 0.000 1.050 214 D CA 0.164 54.131 54.000 -0.054 0.000 0.856 214 D CB 0.173 40.950 40.800 -0.037 0.000 0.922 214 D HN 0.278 nan 8.370 nan 0.000 0.518 215 I N 2.262 122.723 120.570 -0.182 0.000 2.389 215 I HA 0.006 4.175 4.170 -0.001 0.000 0.295 215 I C 0.580 176.698 176.117 0.003 0.000 1.117 215 I CA -0.098 61.062 61.300 -0.233 0.000 1.317 215 I CB 0.256 38.041 38.000 -0.357 0.000 1.431 215 I HN -0.280 nan 8.210 nan 0.000 0.521 216 L N 7.221 128.545 121.223 0.168 0.000 2.426 216 L HA 0.154 4.493 4.340 -0.001 0.000 0.271 216 L C 0.899 177.931 176.870 0.269 0.000 1.169 216 L CA -0.396 54.567 54.840 0.205 0.000 0.836 216 L CB 0.618 42.806 42.059 0.214 0.000 1.112 216 L HN 0.614 nan 8.230 nan 0.000 0.465 217 L N 1.904 123.216 121.223 0.149 0.000 4.001 217 L HA -0.299 4.040 4.340 -0.001 0.000 0.413 217 L C 1.869 178.845 176.870 0.177 0.000 1.185 217 L CA 0.387 55.304 54.840 0.130 0.000 0.963 217 L CB -1.211 40.904 42.059 0.094 0.000 1.976 217 L HN 0.716 nan 8.230 nan 0.000 0.939 218 R N 0.715 121.323 120.500 0.180 0.000 2.083 218 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 218 R C -0.538 175.859 176.300 0.162 0.000 1.137 218 R CA 2.150 58.365 56.100 0.193 0.000 0.951 218 R CB -0.477 29.867 30.300 0.073 0.000 0.851 218 R HN 0.316 nan 8.270 nan 0.000 0.434 219 P HA -0.124 nan 4.420 nan 0.000 0.215 219 P C 0.483 177.849 177.300 0.110 0.000 1.153 219 P CA 1.418 64.575 63.100 0.095 0.000 0.853 219 P CB 0.048 31.787 31.700 0.064 0.000 0.788 220 E N -0.662 119.603 120.200 0.108 0.000 2.077 220 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 220 E C 2.012 178.700 176.600 0.146 0.000 0.989 220 E CA 0.952 57.414 56.400 0.104 0.000 0.800 220 E CB -1.034 28.712 29.700 0.076 0.000 0.746 220 E HN 0.184 nan 8.360 nan 0.000 0.452 221 L N 0.603 121.942 121.223 0.195 0.000 2.046 221 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 221 L C 2.185 179.254 176.870 0.332 0.000 1.077 221 L CA 1.382 56.404 54.840 0.304 0.000 0.747 221 L CB -0.311 41.950 42.059 0.335 0.000 0.896 221 L HN 0.149 nan 8.230 nan 0.000 0.432 222 E N -0.420 119.922 120.200 0.236 0.000 2.208 222 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 222 E C 1.982 178.676 176.600 0.156 0.000 0.988 222 E CA 0.688 57.197 56.400 0.181 0.000 0.828 222 E CB 0.040 29.838 29.700 0.164 0.000 0.763 222 E HN 0.458 nan 8.360 nan 0.000 0.478 223 E N 1.156 121.445 120.200 0.147 0.000 2.077 223 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 223 E C 2.058 178.746 176.600 0.148 0.000 0.989 223 E CA 0.773 57.244 56.400 0.118 0.000 0.800 223 E CB 0.036 29.794 29.700 0.097 0.000 0.746 223 E HN 0.201 nan 8.360 nan 0.000 0.452 224 L N 0.426 121.783 121.223 0.225 0.000 2.056 224 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 224 L C 2.966 180.102 176.870 0.444 0.000 1.078 224 L CA 0.992 56.025 54.840 0.322 0.000 0.749 224 L CB -0.386 41.809 42.059 0.227 0.000 0.901 224 L HN 0.120 nan 8.230 nan 0.000 0.433 225 R N 0.271 121.038 120.500 0.445 0.000 2.075 225 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 225 R C 1.970 178.349 176.300 0.131 0.000 1.126 225 R CA 1.371 57.625 56.100 0.258 0.000 0.963 225 R CB -0.171 30.097 30.300 -0.054 0.000 0.858 225 R HN 0.422 nan 8.270 nan 0.000 0.435 226 N N 0.897 119.655 118.700 0.098 0.000 2.166 226 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 226 N C 1.559 177.067 175.510 -0.003 0.000 1.019 226 N CA 1.107 54.184 53.050 0.044 0.000 0.856 226 N CB -0.092 38.419 38.487 0.041 0.000 0.993 226 N HN 0.260 nan 8.380 nan 0.000 0.426 227 K N -0.265 120.106 120.400 -0.048 0.000 2.186 227 K HA 0.010 4.329 4.320 -0.001 0.000 0.202 227 K C 0.117 176.465 176.600 -0.420 0.000 1.052 227 K CA 0.812 56.932 56.287 -0.278 0.000 0.965 227 K CB 0.219 32.463 32.500 -0.426 0.000 0.746 227 K HN 0.316 nan 8.250 nan 0.000 0.457 228 H N -0.700 118.440 119.070 0.116 0.000 2.587 228 H HA 0.103 4.659 4.556 -0.001 0.000 0.245 228 H C 1.044 176.454 175.328 0.137 0.000 1.238 228 H CA 0.068 56.187 56.048 0.120 0.000 0.963 228 H CB 0.766 30.600 29.762 0.120 0.000 1.904 228 H HN 0.159 nan 8.280 nan 0.000 0.584 229 S N 0.120 115.912 115.700 0.153 0.000 2.419 229 S HA -0.161 4.309 4.470 -0.001 0.000 0.235 229 S C 2.250 176.900 174.600 0.083 0.000 1.019 229 S CA 0.870 59.128 58.200 0.097 0.000 0.982 229 S CB -0.010 63.217 63.200 0.046 0.000 0.789 229 S HN 0.413 nan 8.310 nan 0.000 0.490 230 A N 1.791 124.672 122.820 0.103 0.000 2.015 230 A HA 0.113 4.433 4.320 -0.001 0.000 0.219 230 A C 2.325 179.969 177.584 0.100 0.000 1.163 230 A CA 0.973 53.062 52.037 0.087 0.000 0.646 230 A CB -0.302 18.753 19.000 0.093 0.000 0.806 230 A HN 0.568 nan 8.150 nan 0.000 0.448 231 R N -3.102 117.488 120.500 0.150 0.000 2.437 231 R HA 0.262 4.602 4.340 -0.001 0.000 0.257 231 R C -1.006 175.416 176.300 0.203 0.000 0.927 231 R CA -0.109 56.081 56.100 0.150 0.000 1.078 231 R CB 0.603 30.985 30.300 0.136 0.000 1.161 231 R HN 0.372 nan 8.270 nan 0.000 0.529 232 F N 1.997 121.944 119.950 -0.005 0.000 2.612 232 F HA 0.388 4.915 4.527 -0.001 0.000 0.332 232 F C -1.227 174.538 175.800 -0.058 0.000 1.167 232 F CA -1.505 56.478 58.000 -0.027 0.000 0.970 232 F CB 0.944 39.964 39.000 0.032 0.000 1.234 232 F HN -0.364 nan 8.300 nan 0.000 0.453 233 K N 6.382 126.614 120.400 -0.280 0.000 2.159 233 K HA 0.661 4.980 4.320 -0.001 0.000 0.266 233 K C -1.510 174.798 176.600 -0.487 0.000 0.975 233 K CA -0.903 55.162 56.287 -0.369 0.000 0.865 233 K CB 2.543 34.843 32.500 -0.333 0.000 1.087 233 K HN 0.688 nan 8.250 nan 0.000 0.446 234 L N 2.471 123.447 121.223 -0.413 0.000 2.409 234 L HA 0.574 4.913 4.340 -0.001 0.000 0.272 234 L C -1.865 174.911 176.870 -0.157 0.000 0.980 234 L CA -0.328 54.248 54.840 -0.439 0.000 0.826 234 L CB 1.562 43.198 42.059 -0.704 0.000 1.268 234 L HN 0.731 nan 8.230 nan 0.000 0.407 235 W N 5.496 126.512 121.300 -0.474 0.000 3.138 235 W HA 0.435 5.094 4.660 -0.001 0.000 0.331 235 W C -1.901 174.317 176.519 -0.501 0.000 1.166 235 W CA -0.590 56.464 57.345 -0.486 0.000 1.212 235 W CB 2.014 31.148 29.460 -0.543 0.000 1.399 235 W HN 0.441 nan 8.180 nan 0.000 0.514 236 Y N 2.011 121.877 120.300 -0.722 0.000 2.487 236 Y HA 0.560 5.109 4.550 -0.001 0.000 0.337 236 Y C 0.550 176.344 175.900 -0.176 0.000 1.076 236 Y CA -0.636 57.236 58.100 -0.379 0.000 1.115 236 Y CB 2.077 40.272 38.460 -0.441 0.000 1.235 236 Y HN 0.146 nan 8.280 nan 0.000 0.468 237 T N 2.898 117.589 114.554 0.229 0.000 2.906 237 T HA 0.768 5.118 4.350 -0.001 0.000 0.295 237 T C -1.543 173.248 174.700 0.151 0.000 1.061 237 T CA -0.637 61.630 62.100 0.280 0.000 1.000 237 T CB 0.611 69.658 68.868 0.298 0.000 1.103 237 T HN 0.548 nan 8.240 nan 0.000 0.486 238 L N 3.292 124.563 121.223 0.080 0.000 2.381 238 L HA 0.457 4.796 4.340 -0.001 0.000 0.268 238 L C 0.549 177.404 176.870 -0.025 0.000 0.997 238 L CA -1.049 53.730 54.840 -0.102 0.000 0.818 238 L CB 2.106 43.907 42.059 -0.431 0.000 1.310 238 L HN 0.637 nan 8.230 nan 0.000 0.416 239 D N 0.832 121.243 120.400 0.019 0.000 2.104 239 D HA -0.123 4.516 4.640 -0.001 0.000 0.194 239 D C 0.774 177.048 176.300 -0.045 0.000 0.994 239 D CA 1.578 55.615 54.000 0.063 0.000 0.830 239 D CB 0.203 41.088 40.800 0.142 0.000 0.959 239 D HN 0.321 nan 8.370 nan 0.000 0.452 240 R N 0.058 120.496 120.500 -0.102 0.000 2.483 240 R HA 0.574 4.913 4.340 -0.001 0.000 0.303 240 R C -1.303 174.840 176.300 -0.263 0.000 0.987 240 R CA -0.448 55.566 56.100 -0.142 0.000 0.881 240 R CB 1.479 31.714 30.300 -0.108 0.000 1.177 240 R HN -0.028 nan 8.270 nan 0.000 0.451 241 A N 5.278 127.914 122.820 -0.306 0.000 2.279 241 A HA 0.629 4.949 4.320 -0.001 0.000 0.303 241 A C -2.163 175.222 177.584 -0.332 0.000 1.108 241 A CA -1.400 50.307 52.037 -0.549 0.000 0.830 241 A CB 0.342 18.997 19.000 -0.575 0.000 1.106 241 A HN 0.631 nan 8.150 nan 0.000 0.493 242 P HA 0.187 nan 4.420 nan 0.000 0.276 242 P C 0.406 177.704 177.300 -0.003 0.000 1.261 242 P CA -0.269 62.755 63.100 -0.126 0.000 0.800 242 P CB 0.740 32.386 31.700 -0.089 0.000 1.066 243 E N 0.167 120.376 120.200 0.015 0.000 2.070 243 E HA -0.126 4.224 4.350 -0.001 0.000 0.197 243 E C 0.638 177.293 176.600 0.091 0.000 1.004 243 E CA 1.208 57.633 56.400 0.043 0.000 0.805 243 E CB -0.263 29.451 29.700 0.023 0.000 0.744 243 E HN 0.542 nan 8.360 nan 0.000 0.451 244 A N 1.071 123.954 122.820 0.106 0.000 2.391 244 A HA 0.191 4.511 4.320 -0.001 0.000 0.316 244 A C -1.135 176.613 177.584 0.274 0.000 1.381 244 A CA -0.252 51.865 52.037 0.134 0.000 0.998 244 A CB -0.201 18.851 19.000 0.088 0.000 1.147 244 A HN 0.375 nan 8.150 nan 0.000 0.545 245 W N 3.486 124.773 121.300 -0.022 0.000 3.132 245 W HA 0.256 4.915 4.660 -0.001 0.000 0.337 245 W C -1.492 174.989 176.519 -0.063 0.000 1.082 245 W CA -0.593 56.740 57.345 -0.019 0.000 1.242 245 W CB 1.950 31.409 29.460 -0.002 0.000 1.354 245 W HN 0.730 nan 8.180 nan 0.000 0.461 246 D N 4.109 124.046 120.400 -0.771 0.000 2.340 246 D HA 0.065 4.704 4.640 -0.001 0.000 0.217 246 D C -0.123 175.411 176.300 -1.277 0.000 1.081 246 D CA 0.722 54.204 54.000 -0.862 0.000 0.842 246 D CB 0.483 40.779 40.800 -0.840 0.000 0.934 246 D HN 0.207 nan 8.370 nan 0.000 0.511 247 Y N 0.159 119.642 120.300 -1.362 0.000 3.175 247 Y HA 0.544 5.093 4.550 -0.001 0.000 0.313 247 Y C 1.449 177.218 175.900 -0.218 0.000 1.525 247 Y CA -1.258 56.142 58.100 -1.167 0.000 0.992 247 Y CB -0.072 37.497 38.460 -1.486 0.000 1.347 247 Y HN -0.245 nan 8.280 nan 0.000 0.691 248 G N 0.090 109.065 108.800 0.292 0.000 2.476 248 G HA2 0.547 4.507 3.960 -0.001 0.000 0.286 248 G HA3 0.547 4.507 3.960 -0.001 0.000 0.286 248 G C -1.470 173.747 174.900 0.530 0.000 1.177 248 G CA -0.580 44.825 45.100 0.508 0.000 0.870 248 G HN 0.493 nan 8.290 nan 0.000 0.528 249 Q N -0.306 119.705 119.800 0.353 0.000 2.421 249 Q HA 0.695 5.034 4.340 -0.001 0.000 0.280 249 Q C 0.014 176.104 176.000 0.150 0.000 1.085 249 Q CA -0.559 55.368 55.803 0.207 0.000 0.807 249 Q CB 2.134 30.957 28.738 0.141 0.000 1.405 249 Q HN 1.919 nan 8.270 nan 0.000 0.419 250 G N 0.451 109.301 108.800 0.083 0.000 2.685 250 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.387 250 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.387 250 G C -1.066 173.965 174.900 0.218 0.000 1.324 250 G CA -0.651 44.467 45.100 0.030 0.000 0.878 250 G HN 0.436 nan 8.290 nan 0.000 0.527 251 F N 0.069 120.073 119.950 0.090 0.000 2.459 251 F HA 0.451 4.977 4.527 -0.001 0.000 0.346 251 F C 1.609 177.486 175.800 0.130 0.000 1.128 251 F CA -1.073 56.988 58.000 0.101 0.000 1.268 251 F CB 0.815 39.870 39.000 0.092 0.000 1.161 251 F HN 0.374 nan 8.300 nan 0.000 0.583 252 V N 4.208 124.320 119.914 0.330 0.000 2.681 252 V HA -0.051 4.069 4.120 -0.001 0.000 0.306 252 V C 0.179 176.419 176.094 0.244 0.000 1.077 252 V CA 0.334 62.787 62.300 0.255 0.000 1.224 252 V CB -0.436 31.504 31.823 0.196 0.000 0.879 252 V HN 0.919 nan 8.190 nan 0.000 0.494 253 N N 2.454 121.287 118.700 0.221 0.000 3.102 253 N HA 0.240 4.980 4.740 -0.001 0.000 0.299 253 N C 0.630 176.242 175.510 0.170 0.000 1.482 253 N CA -0.563 52.602 53.050 0.193 0.000 0.785 253 N CB 0.944 39.537 38.487 0.176 0.000 1.680 253 N HN 0.452 nan 8.380 nan 0.000 0.594 254 E N -0.239 120.051 120.200 0.150 0.000 2.058 254 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 254 E C 1.050 177.710 176.600 0.101 0.000 0.997 254 E CA 1.410 57.889 56.400 0.131 0.000 0.801 254 E CB -0.012 29.738 29.700 0.085 0.000 0.746 254 E HN 0.699 nan 8.360 nan 0.000 0.450 255 E N -0.142 120.108 120.200 0.084 0.000 2.077 255 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 255 E C 2.201 178.850 176.600 0.081 0.000 0.989 255 E CA 1.081 57.517 56.400 0.060 0.000 0.800 255 E CB -0.030 29.702 29.700 0.053 0.000 0.746 255 E HN 0.357 nan 8.360 nan 0.000 0.452 256 M N 0.150 119.844 119.600 0.157 0.000 2.108 256 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 256 M C 2.292 178.718 176.300 0.210 0.000 1.066 256 M CA 1.356 56.806 55.300 0.250 0.000 1.107 256 M CB -0.217 32.563 32.600 0.300 0.000 1.356 256 M HN 0.185 nan 8.290 nan 0.000 0.406 257 I N -0.751 119.918 120.570 0.165 0.000 2.252 257 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 257 I C 2.640 178.818 176.117 0.102 0.000 1.102 257 I CA 1.100 62.486 61.300 0.143 0.000 1.385 257 I CB -0.405 37.683 38.000 0.146 0.000 1.064 257 I HN 0.274 nan 8.210 nan 0.000 0.414 258 R N 0.882 121.423 120.500 0.068 0.000 2.091 258 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 258 R C 1.522 177.779 176.300 -0.071 0.000 1.136 258 R CA 2.008 58.117 56.100 0.014 0.000 0.959 258 R CB -0.057 30.241 30.300 -0.003 0.000 0.856 258 R HN 0.307 nan 8.270 nan 0.000 0.437 259 D N -1.376 118.923 120.400 -0.167 0.000 2.305 259 D HA -0.030 4.610 4.640 -0.001 0.000 0.206 259 D C 0.855 176.768 176.300 -0.645 0.000 0.974 259 D CA 0.941 54.673 54.000 -0.447 0.000 0.871 259 D CB 0.212 40.622 40.800 -0.649 0.000 0.947 259 D HN 0.407 nan 8.370 nan 0.000 0.516 260 H N -0.960 118.067 119.070 -0.071 0.000 2.923 260 H HA 0.294 4.850 4.556 -0.001 0.000 0.268 260 H C -0.116 175.267 175.328 0.091 0.000 1.148 260 H CA -0.202 55.832 56.048 -0.024 0.000 1.146 260 H CB 1.397 31.115 29.762 -0.073 0.000 1.607 260 H HN 0.014 nan 8.280 nan 0.000 0.566 261 L N 1.941 123.222 121.223 0.096 0.000 2.323 261 L HA 0.418 4.757 4.340 -0.001 0.000 0.265 261 L C -2.139 174.629 176.870 -0.170 0.000 1.012 261 L CA -2.024 52.810 54.840 -0.009 0.000 0.820 261 L CB 2.024 44.075 42.059 -0.014 0.000 1.334 261 L HN -0.115 nan 8.230 nan 0.000 0.427 262 P HA 0.171 nan 4.420 nan 0.000 0.269 262 P C -2.725 174.567 177.300 -0.014 0.000 1.215 262 P CA -1.188 61.697 63.100 -0.359 0.000 0.780 262 P CB -0.391 31.066 31.700 -0.405 0.000 0.898 263 P HA 0.152 nan 4.420 nan 0.000 0.272 263 P C -2.078 175.197 177.300 -0.042 0.000 1.223 263 P CA -1.658 61.426 63.100 -0.026 0.000 0.784 263 P CB -0.463 31.209 31.700 -0.046 0.000 0.923 264 P HA -0.177 nan 4.420 nan 0.000 0.219 264 P C 1.124 178.373 177.300 -0.085 0.000 1.146 264 P CA 1.543 64.481 63.100 -0.270 0.000 0.808 264 P CB -0.074 31.381 31.700 -0.410 0.000 0.779 265 E N 0.010 120.169 120.200 -0.068 0.000 2.160 265 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 265 E C 1.728 178.324 176.600 -0.007 0.000 0.991 265 E CA 1.022 57.403 56.400 -0.032 0.000 0.810 265 E CB -0.808 28.875 29.700 -0.029 0.000 0.742 265 E HN 0.439 nan 8.360 nan 0.000 0.466 266 E N 0.647 120.849 120.200 0.003 0.000 2.478 266 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 266 E C -0.431 176.189 176.600 0.033 0.000 1.046 266 E CA 0.274 56.686 56.400 0.021 0.000 0.870 266 E CB -0.103 29.610 29.700 0.022 0.000 0.818 266 E HN 0.285 nan 8.360 nan 0.000 0.527 267 E N 0.332 120.552 120.200 0.033 0.000 2.252 267 E HA -0.177 4.173 4.350 -0.001 0.000 0.218 267 E C -2.363 174.267 176.600 0.051 0.000 1.253 267 E CA -0.022 56.403 56.400 0.043 0.000 0.705 267 E CB -1.305 28.414 29.700 0.032 0.000 1.172 267 E HN 0.336 nan 8.360 nan 0.000 0.369 268 P HA 0.107 nan 4.420 nan 0.000 0.274 268 P C -0.190 177.100 177.300 -0.017 0.000 1.237 268 P CA -0.584 62.531 63.100 0.024 0.000 0.793 268 P CB 0.745 32.447 31.700 0.004 0.000 0.977 269 L N 2.365 123.537 121.223 -0.085 0.000 2.305 269 L HA 0.296 4.635 4.340 -0.001 0.000 0.281 269 L C -0.780 175.974 176.870 -0.192 0.000 1.085 269 L CA -0.296 54.435 54.840 -0.181 0.000 0.813 269 L CB 0.764 42.593 42.059 -0.384 0.000 1.157 269 L HN 0.044 nan 8.230 nan 0.000 0.436 270 V N 6.908 126.717 119.914 -0.175 0.000 2.347 270 V HA 0.405 4.524 4.120 -0.001 0.000 0.280 270 V C 0.101 176.127 176.094 -0.114 0.000 1.021 270 V CA -0.521 61.675 62.300 -0.173 0.000 0.847 270 V CB 1.226 32.901 31.823 -0.248 0.000 0.990 270 V HN 0.634 nan 8.190 nan 0.000 0.444 271 L N 5.870 127.053 121.223 -0.068 0.000 2.322 271 L HA 0.691 5.031 4.340 -0.001 0.000 0.279 271 L C -0.292 176.630 176.870 0.088 0.000 1.036 271 L CA -0.366 54.481 54.840 0.011 0.000 0.807 271 L CB 1.716 43.840 42.059 0.107 0.000 1.226 271 L HN 0.503 nan 8.230 nan 0.000 0.433 272 M N 3.042 122.707 119.600 0.109 0.000 2.393 272 M HA 0.469 4.948 4.480 -0.001 0.000 0.299 272 M C -1.411 175.018 176.300 0.214 0.000 1.103 272 M CA -0.302 55.067 55.300 0.115 0.000 0.910 272 M CB 2.645 35.255 32.600 0.015 0.000 1.659 272 M HN 0.592 nan 8.290 nan 0.000 0.445 273 C N 2.516 121.921 119.300 0.175 0.000 2.716 273 C HA 0.964 5.423 4.460 -0.001 0.000 0.366 273 C C -0.351 174.681 174.990 0.070 0.000 1.073 273 C CA 0.142 59.239 59.018 0.131 0.000 1.260 273 C CB 0.604 28.418 27.740 0.123 0.000 1.755 273 C HN 1.093 nan 8.230 nan 0.000 0.475 274 G N 5.104 113.924 108.800 0.033 0.000 2.342 274 G HA2 0.552 4.511 3.960 -0.001 0.000 0.297 274 G HA3 0.552 4.511 3.960 -0.001 0.000 0.297 274 G C -3.427 171.466 174.900 -0.011 0.000 1.313 274 G CA -0.609 44.508 45.100 0.029 0.000 0.830 274 G HN 0.477 nan 8.290 nan 0.000 0.506 275 P HA 0.205 nan 4.420 nan 0.000 0.264 275 P C -1.840 175.424 177.300 -0.059 0.000 1.183 275 P CA -0.725 62.346 63.100 -0.048 0.000 0.763 275 P CB 0.695 32.369 31.700 -0.044 0.000 0.807 276 P HA -0.181 nan 4.420 nan 0.000 0.216 276 P C -1.254 175.993 177.300 -0.089 0.000 1.157 276 P CA 2.341 65.390 63.100 -0.086 0.000 0.880 276 P CB -1.490 30.157 31.700 -0.088 0.000 0.791 277 P HA -0.102 nan 4.420 nan 0.000 0.220 277 P C 1.745 179.044 177.300 -0.001 0.000 1.148 277 P CA 1.235 64.326 63.100 -0.015 0.000 0.803 277 P CB -0.510 31.238 31.700 0.080 0.000 0.782 278 M N -0.874 118.701 119.600 -0.042 0.000 2.132 278 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 278 M C 1.535 177.816 176.300 -0.031 0.000 1.065 278 M CA 1.906 57.174 55.300 -0.054 0.000 1.122 278 M CB -0.387 32.175 32.600 -0.065 0.000 1.365 278 M HN -0.202 nan 8.290 nan 0.000 0.411 279 I N 0.544 121.083 120.570 -0.051 0.000 2.179 279 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 279 I C 2.464 178.524 176.117 -0.095 0.000 1.088 279 I CA 1.699 62.963 61.300 -0.061 0.000 1.357 279 I CB -1.748 36.205 38.000 -0.079 0.000 1.051 279 I HN 0.561 nan 8.210 nan 0.000 0.409 280 Q N 0.002 119.698 119.800 -0.173 0.000 2.079 280 Q HA -0.213 4.126 4.340 -0.001 0.000 0.200 280 Q C 2.169 177.975 176.000 -0.323 0.000 0.974 280 Q CA 1.846 57.456 55.803 -0.322 0.000 0.840 280 Q CB 0.003 28.420 28.738 -0.536 0.000 0.898 280 Q HN 0.452 nan 8.270 nan 0.000 0.430 281 Y N -1.349 118.945 120.300 -0.010 0.000 2.396 281 Y HA 0.313 4.863 4.550 -0.001 0.000 0.292 281 Y C 2.070 177.991 175.900 0.036 0.000 1.128 281 Y CA 0.634 58.743 58.100 0.016 0.000 1.194 281 Y CB -0.208 38.264 38.460 0.020 0.000 1.124 281 Y HN 0.216 nan 8.280 nan 0.000 0.543 282 A N -1.644 121.274 122.820 0.163 0.000 2.030 282 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 282 A C 1.903 179.554 177.584 0.111 0.000 1.164 282 A CA 1.243 53.362 52.037 0.137 0.000 0.697 282 A CB -0.991 18.058 19.000 0.081 0.000 0.827 282 A HN 0.472 nan 8.150 nan 0.000 0.457 283 C N -1.076 118.263 119.300 0.066 0.000 2.810 283 C HA 0.234 4.693 4.460 -0.001 0.000 0.283 283 C C 2.491 177.502 174.990 0.034 0.000 1.408 283 C CA 0.448 59.495 59.018 0.049 0.000 1.727 283 C CB -1.296 26.456 27.740 0.020 0.000 2.089 283 C HN 0.564 nan 8.230 nan 0.000 0.608 284 L N 1.493 122.713 121.223 -0.004 0.000 1.990 284 L HA -0.134 4.205 4.340 -0.001 0.000 0.213 284 L C -0.423 176.435 176.870 -0.021 0.000 1.072 284 L CA 2.106 56.932 54.840 -0.024 0.000 0.755 284 L CB -2.331 39.693 42.059 -0.060 0.000 0.889 284 L HN 0.254 nan 8.230 nan 0.000 0.432 285 P HA -0.095 nan 4.420 nan 0.000 0.217 285 P C 1.090 178.344 177.300 -0.076 0.000 1.150 285 P CA 1.194 64.254 63.100 -0.066 0.000 0.832 285 P CB -0.044 31.668 31.700 0.020 0.000 0.787 286 N N -0.866 117.885 118.700 0.086 0.000 2.300 286 N HA 0.004 4.744 4.740 -0.001 0.000 0.179 286 N C 1.740 177.343 175.510 0.156 0.000 1.016 286 N CA 0.771 53.937 53.050 0.193 0.000 0.876 286 N CB -0.651 37.960 38.487 0.206 0.000 0.979 286 N HN 0.187 nan 8.380 nan 0.000 0.432 287 L N 0.805 122.092 121.223 0.108 0.000 2.083 287 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 287 L C 2.102 179.035 176.870 0.106 0.000 1.083 287 L CA 1.106 56.031 54.840 0.142 0.000 0.752 287 L CB -0.352 41.762 42.059 0.092 0.000 0.899 287 L HN 0.036 nan 8.230 nan 0.000 0.433 288 D N -0.821 119.587 120.400 0.013 0.000 2.097 288 D HA -0.221 4.418 4.640 -0.001 0.000 0.195 288 D C 2.168 178.453 176.300 -0.026 0.000 0.989 288 D CA 1.359 55.332 54.000 -0.045 0.000 0.827 288 D CB 0.034 40.756 40.800 -0.130 0.000 0.966 288 D HN 0.265 nan 8.370 nan 0.000 0.456 289 H N -0.335 118.758 119.070 0.038 0.000 2.319 289 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 289 H C 2.361 177.695 175.328 0.010 0.000 1.092 289 H CA 1.363 57.428 56.048 0.027 0.000 1.302 289 H CB -0.564 29.221 29.762 0.039 0.000 1.373 289 H HN 0.100 nan 8.280 nan 0.000 0.497 290 V N -0.674 119.333 119.914 0.154 0.000 2.427 290 V HA -0.077 4.043 4.120 -0.001 0.000 0.248 290 V C 1.878 177.930 176.094 -0.070 0.000 1.051 290 V CA 1.637 63.968 62.300 0.050 0.000 1.048 290 V CB -0.599 31.284 31.823 0.099 0.000 0.666 290 V HN 0.803 nan 8.190 nan 0.000 0.456 291 G N -1.330 107.430 108.800 -0.066 0.000 2.148 291 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.157 291 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.157 291 G C -0.066 174.731 174.900 -0.171 0.000 1.012 291 G CA -0.354 44.678 45.100 -0.113 0.000 0.677 291 G HN 0.534 nan 8.290 nan 0.000 0.506 292 H N 1.921 120.989 119.070 -0.003 0.000 2.944 292 H HA 0.272 4.828 4.556 -0.001 0.000 0.278 292 H C -1.937 173.382 175.328 -0.016 0.000 1.083 292 H CA -0.639 55.401 56.048 -0.012 0.000 1.479 292 H CB 1.158 30.912 29.762 -0.013 0.000 1.486 292 H HN 0.276 nan 8.280 nan 0.000 0.493 293 P HA -0.020 nan 4.420 nan 0.000 0.274 293 P C 1.096 178.416 177.300 0.034 0.000 1.231 293 P CA -0.282 62.839 63.100 0.035 0.000 0.790 293 P CB 0.974 32.685 31.700 0.019 0.000 0.951 294 T N -0.758 113.803 114.554 0.011 0.000 2.803 294 T HA -0.196 4.154 4.350 -0.001 0.000 0.269 294 T C 1.119 175.819 174.700 0.001 0.000 1.052 294 T CA 1.414 63.513 62.100 -0.002 0.000 1.136 294 T CB -0.872 67.987 68.868 -0.016 0.000 0.864 294 T HN 0.355 nan 8.240 nan 0.000 0.467 295 E N 1.288 121.491 120.200 0.006 0.000 2.409 295 E HA 0.025 4.375 4.350 -0.001 0.000 0.198 295 E C 1.920 178.526 176.600 0.010 0.000 1.024 295 E CA 0.596 57.002 56.400 0.009 0.000 0.861 295 E CB -0.225 29.480 29.700 0.009 0.000 0.788 295 E HN 0.550 nan 8.360 nan 0.000 0.521 296 R N -0.478 120.029 120.500 0.011 0.000 2.546 296 R HA 0.302 4.642 4.340 -0.001 0.000 0.320 296 R C -0.606 175.680 176.300 -0.023 0.000 1.021 296 R CA -0.199 55.900 56.100 -0.001 0.000 1.088 296 R CB 0.365 30.679 30.300 0.024 0.000 1.278 296 R HN 0.072 nan 8.270 nan 0.000 0.557 297 C N 0.357 119.650 119.300 -0.011 0.000 2.529 297 C HA 0.620 5.079 4.460 -0.001 0.000 0.329 297 C C -0.682 174.322 174.990 0.023 0.000 1.194 297 C CA -0.837 58.166 59.018 -0.025 0.000 1.779 297 C CB 1.070 28.790 27.740 -0.035 0.000 2.322 297 C HN 0.371 nan 8.230 nan 0.000 0.500 298 F N 1.476 121.307 119.950 -0.198 0.000 2.588 298 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 298 F C -1.004 174.635 175.800 -0.267 0.000 1.134 298 F CA -0.536 57.314 58.000 -0.250 0.000 0.961 298 F CB 1.254 40.039 39.000 -0.358 0.000 1.239 298 F HN 0.342 nan 8.300 nan 0.000 0.448 299 V N 7.269 126.670 119.914 -0.854 0.000 2.347 299 V HA 0.303 4.423 4.120 -0.001 0.000 0.280 299 V C 0.218 175.839 176.094 -0.789 0.000 1.021 299 V CA -0.611 61.342 62.300 -0.579 0.000 0.847 299 V CB 0.744 32.355 31.823 -0.354 0.000 0.990 299 V HN 0.679 nan 8.190 nan 0.000 0.444 300 F N 0.000 119.799 119.950 -0.251 0.000 2.286 300 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 300 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 300 F CB 0.000 39.050 39.000 0.083 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574