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 1jqb_1_C DATA FIRST_RESID 3001 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIEMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIEDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVKMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAERLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.381 176.300 0.135 0.000 1.140 3001 M CA 0.000 55.370 55.300 0.116 0.000 0.988 3001 M CB 0.000 32.699 32.600 0.166 0.000 1.302 3002 K N 1.131 121.614 120.400 0.139 0.000 2.842 3002 K HA 1.019 5.338 4.320 -0.002 0.000 0.310 3002 K C 0.202 177.058 176.600 0.427 0.000 0.992 3002 K CA -0.415 56.031 56.287 0.264 0.000 1.207 3002 K CB 0.595 33.245 32.500 0.250 0.000 1.478 3002 K HN 1.515 nan 8.250 nan 0.000 0.601 3003 G N -0.822 108.423 108.800 0.741 0.000 2.334 3003 G HA2 0.080 4.039 3.960 -0.002 0.000 0.566 3003 G HA3 0.080 4.039 3.960 -0.002 0.000 0.566 3003 G C -1.942 173.216 174.900 0.429 0.000 1.413 3003 G CA -0.936 44.608 45.100 0.739 0.000 0.993 3003 G HN 0.413 nan 8.290 nan 0.000 0.642 3004 F N 1.390 121.202 119.950 -0.229 0.000 2.404 3004 F HA 0.781 5.307 4.527 -0.002 0.000 0.345 3004 F C 0.689 176.380 175.800 -0.182 0.000 1.110 3004 F CA 0.690 58.314 58.000 -0.627 0.000 1.130 3004 F CB 1.469 39.841 39.000 -1.047 0.000 1.129 3004 F HN 1.081 nan 8.300 nan 0.000 0.500 3005 A N 5.635 128.159 122.820 -0.493 0.000 2.564 3005 A HA 0.628 4.947 4.320 -0.002 0.000 0.288 3005 A C -1.252 176.133 177.584 -0.333 0.000 1.164 3005 A CA -0.925 50.964 52.037 -0.246 0.000 0.712 3005 A CB 1.550 20.480 19.000 -0.117 0.000 1.303 3005 A HN 0.745 nan 8.150 nan 0.000 0.418 3006 M N 2.436 121.933 119.600 -0.172 0.000 2.589 3006 M HA 0.330 4.809 4.480 -0.002 0.000 0.340 3006 M C -0.878 175.334 176.300 -0.146 0.000 1.308 3006 M CA -0.593 54.607 55.300 -0.167 0.000 1.332 3006 M CB -0.564 31.980 32.600 -0.093 0.000 1.219 3006 M HN 0.551 nan 8.290 nan 0.000 0.467 3007 L N 3.259 124.376 121.223 -0.176 0.000 2.511 3007 L HA 0.588 4.928 4.340 -0.002 0.000 0.239 3007 L C 0.551 177.356 176.870 -0.108 0.000 1.400 3007 L CA -0.350 54.416 54.840 -0.123 0.000 1.226 3007 L CB -1.921 40.065 42.059 -0.121 0.000 1.475 3007 L HN 0.833 nan 8.230 nan 0.000 0.428 3008 G N 0.646 109.387 108.800 -0.098 0.000 2.663 3008 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.686 3008 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.686 3008 G C -0.539 174.291 174.900 -0.117 0.000 1.288 3008 G CA -0.881 44.167 45.100 -0.086 0.000 0.836 3008 G HN 0.322 nan 8.290 nan 0.000 0.584 3009 I N 1.903 122.416 120.570 -0.096 0.000 2.587 3009 I HA 0.092 4.261 4.170 -0.002 0.000 0.284 3009 I C 1.371 177.390 176.117 -0.164 0.000 1.134 3009 I CA 0.683 61.914 61.300 -0.116 0.000 1.410 3009 I CB 0.602 38.565 38.000 -0.062 0.000 1.392 3009 I HN 0.820 nan 8.210 nan 0.000 0.545 3010 N N 3.858 122.374 118.700 -0.308 0.000 2.979 3010 N HA -0.183 4.556 4.740 -0.002 0.000 0.234 3010 N C -0.181 175.104 175.510 -0.374 0.000 0.938 3010 N CA 1.001 53.803 53.050 -0.413 0.000 0.961 3010 N CB -0.348 38.059 38.487 -0.134 0.000 1.089 3010 N HN 0.650 nan 8.380 nan 0.000 0.576 3011 K N 0.988 121.200 120.400 -0.313 0.000 2.463 3011 K HA 0.531 4.850 4.320 -0.002 0.000 0.255 3011 K C -0.368 176.086 176.600 -0.243 0.000 0.942 3011 K CA -0.501 55.661 56.287 -0.208 0.000 0.814 3011 K CB 1.248 33.672 32.500 -0.126 0.000 1.122 3011 K HN 0.054 nan 8.250 nan 0.000 0.425 3012 L N 1.683 122.779 121.223 -0.212 0.000 2.335 3012 L HA 0.821 5.160 4.340 -0.002 0.000 0.268 3012 L C 0.279 176.916 176.870 -0.387 0.000 1.016 3012 L CA -0.841 53.793 54.840 -0.343 0.000 0.805 3012 L CB 1.992 43.932 42.059 -0.200 0.000 1.311 3012 L HN 0.888 nan 8.230 nan 0.000 0.456 3013 G N -0.772 107.531 108.800 -0.829 0.000 2.337 3013 G HA2 0.136 4.095 3.960 -0.002 0.000 0.310 3013 G HA3 0.136 4.095 3.960 -0.002 0.000 0.310 3013 G C -2.423 172.144 174.900 -0.556 0.000 1.534 3013 G CA -1.067 43.734 45.100 -0.498 0.000 0.982 3013 G HN 0.389 nan 8.290 nan 0.000 0.672 3014 W N 1.195 122.406 121.300 -0.148 0.000 2.335 3014 W HA 0.614 5.274 4.660 -0.001 0.000 0.306 3014 W C 1.056 177.572 176.519 -0.005 0.000 1.216 3014 W CA -0.619 56.722 57.345 -0.007 0.000 1.237 3014 W CB 0.605 30.150 29.460 0.142 0.000 1.243 3014 W HN 0.589 nan 8.180 nan 0.000 0.493 3015 I N -0.611 120.068 120.570 0.182 0.000 2.750 3015 I HA 0.579 4.748 4.170 -0.002 0.000 0.308 3015 I C -0.029 176.180 176.117 0.153 0.000 1.016 3015 I CA -1.290 60.085 61.300 0.125 0.000 1.098 3015 I CB 1.924 39.955 38.000 0.051 0.000 1.279 3015 I HN 0.144 nan 8.210 nan 0.000 0.454 3016 E N 4.009 124.277 120.200 0.114 0.000 2.109 3016 E HA 0.449 4.798 4.350 -0.002 0.000 0.278 3016 E C -1.130 175.525 176.600 0.092 0.000 0.954 3016 E CA -0.405 56.060 56.400 0.108 0.000 0.779 3016 E CB 1.832 31.582 29.700 0.084 0.000 1.093 3016 E HN 0.553 nan 8.360 nan 0.000 0.401 3017 K N 1.625 122.089 120.400 0.107 0.000 2.400 3017 K HA 0.338 4.657 4.320 -0.002 0.000 0.246 3017 K C -0.307 176.352 176.600 0.100 0.000 0.995 3017 K CA -1.010 55.335 56.287 0.096 0.000 0.840 3017 K CB 1.755 34.317 32.500 0.105 0.000 1.293 3017 K HN 0.199 nan 8.250 nan 0.000 0.445 3018 E N 2.424 122.675 120.200 0.086 0.000 2.257 3018 E HA 0.013 4.362 4.350 -0.002 0.000 0.278 3018 E C -0.198 176.466 176.600 0.107 0.000 1.049 3018 E CA -0.019 56.431 56.400 0.084 0.000 0.876 3018 E CB 0.855 30.593 29.700 0.063 0.000 1.035 3018 E HN 0.350 nan 8.360 nan 0.000 0.419 3019 R N 5.018 125.590 120.500 0.121 0.000 2.500 3019 R HA -0.033 4.306 4.340 -0.002 0.000 0.281 3019 R C -1.869 174.503 176.300 0.119 0.000 0.953 3019 R CA -0.677 55.514 56.100 0.151 0.000 1.108 3019 R CB 0.145 30.523 30.300 0.130 0.000 0.901 3019 R HN 0.221 nan 8.270 nan 0.000 0.410 3020 P HA -0.019 nan 4.420 nan 0.000 0.269 3020 P C -0.655 176.720 177.300 0.125 0.000 1.209 3020 P CA -0.135 63.062 63.100 0.162 0.000 0.776 3020 P CB 0.921 32.772 31.700 0.252 0.000 0.876 3021 V N -0.545 119.451 119.914 0.136 0.000 2.483 3021 V HA 0.777 4.896 4.120 -0.002 0.000 0.295 3021 V C 0.066 176.259 176.094 0.164 0.000 1.035 3021 V CA -1.307 61.051 62.300 0.097 0.000 0.896 3021 V CB 1.070 32.932 31.823 0.064 0.000 0.986 3021 V HN 0.701 nan 8.190 nan 0.000 0.447 3022 A N 3.593 126.460 122.820 0.079 0.000 2.363 3022 A HA 0.804 5.123 4.320 -0.002 0.000 0.270 3022 A C 0.719 178.350 177.584 0.079 0.000 1.121 3022 A CA 0.254 52.323 52.037 0.054 0.000 0.800 3022 A CB 0.369 19.339 19.000 -0.050 0.000 1.052 3022 A HN 1.696 nan 8.150 nan 0.000 0.493 3023 G N 0.237 109.119 108.800 0.136 0.000 2.547 3023 G HA2 0.407 4.366 3.960 -0.002 0.000 0.291 3023 G HA3 0.407 4.366 3.960 -0.002 0.000 0.291 3023 G C 0.998 175.930 174.900 0.053 0.000 1.211 3023 G CA 0.304 45.473 45.100 0.115 0.000 0.950 3023 G HN 0.730 nan 8.290 nan 0.000 0.504 3024 S N -0.825 114.879 115.700 0.006 0.000 2.399 3024 S HA -0.209 4.260 4.470 -0.002 0.000 0.235 3024 S C 1.508 175.947 174.600 -0.268 0.000 1.063 3024 S CA 1.894 59.996 58.200 -0.164 0.000 1.070 3024 S CB -0.378 62.664 63.200 -0.262 0.000 0.904 3024 S HN 0.559 nan 8.310 nan 0.000 0.456 3025 Y N 1.030 121.362 120.300 0.053 0.000 2.507 3025 Y HA 0.299 4.848 4.550 -0.002 0.000 0.254 3025 Y C 0.348 176.276 175.900 0.047 0.000 1.171 3025 Y CA -0.676 57.459 58.100 0.058 0.000 1.238 3025 Y CB 0.290 38.794 38.460 0.074 0.000 1.148 3025 Y HN 0.145 nan 8.280 nan 0.000 0.525 3026 D N 0.140 120.613 120.400 0.122 0.000 2.487 3026 D HA 0.688 5.327 4.640 -0.002 0.000 0.262 3026 D C -0.438 175.813 176.300 -0.080 0.000 1.130 3026 D CA -0.483 53.511 54.000 -0.010 0.000 1.038 3026 D CB 1.805 42.528 40.800 -0.127 0.000 1.142 3026 D HN 0.016 nan 8.370 nan 0.000 0.575 3027 A N 0.295 123.001 122.820 -0.189 0.000 2.520 3027 A HA 0.539 4.858 4.320 -0.002 0.000 0.298 3027 A C -1.353 176.099 177.584 -0.220 0.000 1.051 3027 A CA -0.654 51.290 52.037 -0.154 0.000 0.690 3027 A CB 1.232 20.172 19.000 -0.101 0.000 1.281 3027 A HN 0.343 nan 8.150 nan 0.000 0.402 3028 I N 2.200 122.659 120.570 -0.184 0.000 2.359 3028 I HA 0.519 4.689 4.170 -0.002 0.000 0.294 3028 I C -0.314 175.649 176.117 -0.256 0.000 0.987 3028 I CA -0.585 60.595 61.300 -0.201 0.000 1.225 3028 I CB 1.038 38.934 38.000 -0.174 0.000 1.366 3028 I HN 0.318 nan 8.210 nan 0.000 0.466 3029 V N 6.637 126.284 119.914 -0.445 0.000 2.680 3029 V HA 0.503 4.622 4.120 -0.002 0.000 0.309 3029 V C 0.120 175.923 176.094 -0.485 0.000 1.052 3029 V CA -0.990 61.000 62.300 -0.516 0.000 0.908 3029 V CB 2.734 34.148 31.823 -0.681 0.000 1.001 3029 V HN 0.709 nan 8.190 nan 0.000 0.431 3030 R N 5.633 126.066 120.500 -0.112 0.000 2.255 3030 R HA 0.444 4.783 4.340 -0.002 0.000 0.326 3030 R C -2.598 173.743 176.300 0.068 0.000 0.986 3030 R CA -1.818 54.327 56.100 0.075 0.000 0.847 3030 R CB 1.781 32.208 30.300 0.211 0.000 1.111 3030 R HN 0.467 nan 8.270 nan 0.000 0.452 3031 P HA 0.002 nan 4.420 nan 0.000 0.268 3031 P C -0.098 177.307 177.300 0.176 0.000 1.204 3031 P CA 0.145 63.420 63.100 0.292 0.000 0.768 3031 P CB 0.993 32.935 31.700 0.403 0.000 0.842 3032 L N 1.579 122.885 121.223 0.139 0.000 2.575 3032 L HA 0.409 4.748 4.340 -0.002 0.000 0.228 3032 L C 1.015 177.933 176.870 0.080 0.000 1.075 3032 L CA 0.384 55.281 54.840 0.095 0.000 0.867 3032 L CB 0.147 42.248 42.059 0.070 0.000 1.097 3032 L HN 0.439 nan 8.230 nan 0.000 0.485 3033 A N 0.183 123.052 122.820 0.081 0.000 2.582 3033 A HA 0.605 4.925 4.320 -0.002 0.000 0.297 3033 A C -1.048 176.563 177.584 0.044 0.000 1.059 3033 A CA -0.440 51.625 52.037 0.046 0.000 0.705 3033 A CB 1.324 20.330 19.000 0.010 0.000 1.279 3033 A HN -0.101 nan 8.150 nan 0.000 0.404 3034 V N -1.360 118.582 119.914 0.046 0.000 3.167 3034 V HA 1.022 5.141 4.120 -0.002 0.000 0.310 3034 V C -0.284 175.841 176.094 0.051 0.000 1.207 3034 V CA -0.287 62.035 62.300 0.037 0.000 1.059 3034 V CB 1.509 33.410 31.823 0.129 0.000 1.079 3034 V HN 1.911 nan 8.190 nan 0.000 0.446 3035 S N 1.624 117.344 115.700 0.034 0.000 2.536 3035 S HA 0.770 5.239 4.470 -0.002 0.000 0.271 3035 S C -3.200 171.442 174.600 0.070 0.000 1.134 3035 S CA -1.024 57.197 58.200 0.035 0.000 0.897 3035 S CB 2.518 65.694 63.200 -0.041 0.000 1.094 3035 S HN 0.991 nan 8.310 nan 0.000 0.473 3036 P HA 0.393 nan 4.420 nan 0.000 0.288 3036 P C -0.859 176.445 177.300 0.007 0.000 1.267 3036 P CA -0.443 62.763 63.100 0.176 0.000 0.815 3036 P CB 0.946 32.713 31.700 0.112 0.000 0.989 3037 C N 2.378 121.666 119.300 -0.020 0.000 2.456 3037 C HA 0.347 4.806 4.460 -0.002 0.000 0.325 3037 C C 2.173 177.168 174.990 0.008 0.000 1.217 3037 C CA -0.017 58.976 59.018 -0.042 0.000 1.687 3037 C CB 0.354 28.036 27.740 -0.097 0.000 2.270 3037 C HN 0.711 nan 8.230 nan 0.000 0.499 3038 T N 1.976 116.502 114.554 -0.046 0.000 2.778 3038 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 3038 T C 1.962 176.535 174.700 -0.213 0.000 1.050 3038 T CA 2.192 64.223 62.100 -0.114 0.000 1.137 3038 T CB -0.233 68.541 68.868 -0.158 0.000 0.860 3038 T HN 0.883 nan 8.240 nan 0.000 0.468 3039 S N 0.977 116.616 115.700 -0.101 0.000 2.387 3039 S HA -0.215 4.254 4.470 -0.002 0.000 0.230 3039 S C 1.711 176.454 174.600 0.239 0.000 1.035 3039 S CA 1.601 59.838 58.200 0.062 0.000 1.014 3039 S CB -0.489 62.794 63.200 0.140 0.000 0.836 3039 S HN 0.401 nan 8.310 nan 0.000 0.466 3040 D N 0.785 121.333 120.400 0.248 0.000 2.183 3040 D HA 0.029 4.668 4.640 -0.002 0.000 0.203 3040 D C 1.957 178.431 176.300 0.291 0.000 0.969 3040 D CA 0.557 54.734 54.000 0.294 0.000 0.842 3040 D CB -0.251 40.725 40.800 0.294 0.000 0.957 3040 D HN 0.355 nan 8.370 nan 0.000 0.484 3041 I N 0.955 121.676 120.570 0.252 0.000 2.264 3041 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 3041 I C 2.081 178.469 176.117 0.453 0.000 1.111 3041 I CA 1.382 62.900 61.300 0.363 0.000 1.382 3041 I CB -1.141 36.971 38.000 0.188 0.000 1.060 3041 I HN 0.252 nan 8.210 nan 0.000 0.418 3042 H N 0.599 119.786 119.070 0.195 0.000 2.253 3042 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 3042 H C 2.339 177.761 175.328 0.156 0.000 1.064 3042 H CA 2.042 58.154 56.048 0.106 0.000 1.264 3042 H CB -0.330 29.386 29.762 -0.075 0.000 1.371 3042 H HN 0.372 nan 8.280 nan 0.000 0.493 3043 T N -0.323 114.460 114.554 0.382 0.000 2.714 3043 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 3043 T C 2.037 176.820 174.700 0.138 0.000 1.036 3043 T CA 1.753 64.014 62.100 0.268 0.000 1.148 3043 T CB -1.041 67.985 68.868 0.263 0.000 0.856 3043 T HN 0.050 nan 8.240 nan 0.000 0.462 3044 V N 0.613 120.602 119.914 0.125 0.000 2.325 3044 V HA 0.161 4.280 4.120 -0.002 0.000 0.229 3044 V C 1.803 177.811 176.094 -0.144 0.000 1.062 3044 V CA 0.976 63.221 62.300 -0.092 0.000 1.039 3044 V CB -0.798 30.884 31.823 -0.235 0.000 0.667 3044 V HN 0.460 nan 8.190 nan 0.000 0.474 3045 F N 0.543 120.536 119.950 0.070 0.000 2.726 3045 F HA 0.253 4.779 4.527 -0.002 0.000 0.296 3045 F C 1.444 177.262 175.800 0.029 0.000 1.250 3045 F CA 0.619 58.647 58.000 0.046 0.000 1.434 3045 F CB -0.468 38.560 39.000 0.046 0.000 1.043 3045 F HN 0.259 nan 8.300 nan 0.000 0.508 3046 E N -0.851 119.435 120.200 0.143 0.000 2.552 3046 E HA 0.189 4.538 4.350 -0.002 0.000 0.189 3046 E C 1.471 178.097 176.600 0.044 0.000 0.970 3046 E CA 0.713 57.154 56.400 0.068 0.000 1.571 3046 E CB 0.251 29.958 29.700 0.012 0.000 2.223 3046 E HN 0.095 nan 8.360 nan 0.000 1.018 3047 G N 1.343 110.180 108.800 0.062 0.000 2.341 3047 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.292 3047 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.292 3047 G C 0.994 175.942 174.900 0.080 0.000 1.021 3047 G CA 0.751 45.885 45.100 0.057 0.000 0.905 3047 G HN 0.575 nan 8.290 nan 0.000 0.508 3048 A N -0.539 122.352 122.820 0.118 0.000 2.125 3048 A HA 0.245 4.564 4.320 -0.002 0.000 0.219 3048 A C 2.328 180.050 177.584 0.230 0.000 1.156 3048 A CA 1.750 53.877 52.037 0.150 0.000 0.671 3048 A CB -0.181 18.892 19.000 0.121 0.000 0.794 3048 A HN 1.559 nan 8.150 nan 0.000 0.459 3049 L N -5.328 116.020 121.223 0.208 0.000 2.590 3049 L HA 0.569 4.908 4.340 -0.002 0.000 0.227 3049 L C 0.888 177.812 176.870 0.090 0.000 1.099 3049 L CA 0.459 55.398 54.840 0.165 0.000 0.872 3049 L CB -0.310 41.834 42.059 0.141 0.000 1.088 3049 L HN 0.462 nan 8.230 nan 0.000 0.479 3050 G N 0.766 109.610 108.800 0.072 0.000 2.384 3050 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.200 3050 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.200 3050 G C -1.686 173.228 174.900 0.023 0.000 1.205 3050 G CA -0.037 45.087 45.100 0.039 0.000 1.116 3050 G HN 0.233 nan 8.290 nan 0.000 0.547 3051 D N 0.832 121.236 120.400 0.008 0.000 2.185 3051 D HA 0.711 5.350 4.640 -0.002 0.000 0.247 3051 D C -0.019 176.276 176.300 -0.009 0.000 1.027 3051 D CA -0.383 53.614 54.000 -0.005 0.000 0.861 3051 D CB 1.008 41.801 40.800 -0.011 0.000 1.202 3051 D HN 0.434 nan 8.370 nan 0.000 0.453 3052 R N 2.222 122.711 120.500 -0.018 0.000 2.686 3052 R HA 0.368 4.707 4.340 -0.002 0.000 0.283 3052 R C -0.700 175.583 176.300 -0.030 0.000 0.978 3052 R CA -0.958 55.130 56.100 -0.020 0.000 0.897 3052 R CB 1.769 32.057 30.300 -0.020 0.000 1.192 3052 R HN 0.222 nan 8.270 nan 0.000 0.457 3053 K N 2.392 122.777 120.400 -0.024 0.000 2.367 3053 K HA 0.243 4.562 4.320 -0.002 0.000 0.263 3053 K C -0.634 175.952 176.600 -0.023 0.000 1.000 3053 K CA -0.165 56.107 56.287 -0.026 0.000 0.891 3053 K CB 0.363 32.851 32.500 -0.019 0.000 1.117 3053 K HN 0.469 nan 8.250 nan 0.000 0.443 3054 N N 3.247 121.926 118.700 -0.035 0.000 2.667 3054 N HA -0.247 4.492 4.740 -0.002 0.000 0.263 3054 N C -1.130 174.369 175.510 -0.017 0.000 1.038 3054 N CA 0.882 53.914 53.050 -0.032 0.000 0.749 3054 N CB -0.836 37.644 38.487 -0.013 0.000 0.892 3054 N HN 0.728 nan 8.380 nan 0.000 0.546 3055 M N 1.609 121.192 119.600 -0.028 0.000 2.101 3055 M HA 0.345 4.824 4.480 -0.002 0.000 0.340 3055 M C 0.021 176.318 176.300 -0.005 0.000 1.057 3055 M CA -0.640 54.654 55.300 -0.011 0.000 0.984 3055 M CB 0.678 33.266 32.600 -0.021 0.000 1.560 3055 M HN 0.117 nan 8.290 nan 0.000 0.435 3056 I N 5.640 126.227 120.570 0.029 0.000 2.775 3056 I HA -0.041 4.128 4.170 -0.002 0.000 0.290 3056 I C 0.042 176.191 176.117 0.053 0.000 1.203 3056 I CA 0.142 61.478 61.300 0.060 0.000 1.433 3056 I CB 0.197 38.264 38.000 0.113 0.000 1.354 3056 I HN 0.679 nan 8.210 nan 0.000 0.579 3057 L N 4.815 126.110 121.223 0.120 0.000 2.472 3057 L HA 0.739 5.078 4.340 -0.002 0.000 0.256 3057 L C 0.626 177.323 176.870 -0.289 0.000 1.111 3057 L CA -0.717 54.187 54.840 0.106 0.000 0.800 3057 L CB 0.684 42.936 42.059 0.321 0.000 1.286 3057 L HN 0.854 nan 8.230 nan 0.000 0.479 3058 G N 0.447 108.920 108.800 -0.545 0.000 3.019 3058 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.686 3058 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.686 3058 G C -0.427 174.080 174.900 -0.656 0.000 1.056 3058 G CA -0.089 44.220 45.100 -1.318 0.000 0.774 3058 G HN 1.105 nan 8.290 nan 0.000 0.583 3059 H N 0.068 118.837 119.070 -0.501 0.000 2.985 3059 H HA 0.341 4.896 4.556 -0.001 0.000 0.246 3059 H C -0.188 174.986 175.328 -0.258 0.000 1.181 3059 H CA 0.172 56.047 56.048 -0.290 0.000 0.972 3059 H CB 0.538 30.391 29.762 0.152 0.000 2.016 3059 H HN 0.572 nan 8.280 nan 0.000 0.672 3060 E N 1.614 121.501 120.200 -0.521 0.000 2.255 3060 E HA 0.692 5.041 4.350 -0.002 0.000 0.245 3060 E C -1.014 175.417 176.600 -0.282 0.000 0.909 3060 E CA -0.625 55.576 56.400 -0.332 0.000 0.747 3060 E CB 1.995 31.503 29.700 -0.321 0.000 1.215 3060 E HN 0.497 nan 8.360 nan 0.000 0.424 3061 A N 1.944 124.627 122.820 -0.228 0.000 2.606 3061 A HA 0.709 5.028 4.320 -0.002 0.000 0.293 3061 A C -1.335 176.242 177.584 -0.012 0.000 1.082 3061 A CA -0.581 51.373 52.037 -0.139 0.000 0.685 3061 A CB 1.774 20.624 19.000 -0.251 0.000 1.284 3061 A HN 0.286 nan 8.150 nan 0.000 0.408 3062 V N 0.632 120.574 119.914 0.047 0.000 2.588 3062 V HA 0.859 4.978 4.120 -0.002 0.000 0.304 3062 V C 0.574 176.738 176.094 0.117 0.000 1.042 3062 V CA 0.581 62.924 62.300 0.071 0.000 0.877 3062 V CB 1.751 33.597 31.823 0.037 0.000 0.996 3062 V HN 1.698 nan 8.190 nan 0.000 0.425 3063 G N 3.159 112.030 108.800 0.118 0.000 2.706 3063 G HA2 0.599 4.558 3.960 -0.002 0.000 0.307 3063 G HA3 0.599 4.558 3.960 -0.002 0.000 0.307 3063 G C -1.621 173.307 174.900 0.047 0.000 1.307 3063 G CA -0.433 44.728 45.100 0.102 0.000 0.790 3063 G HN 0.622 nan 8.290 nan 0.000 0.503 3064 E N -0.257 119.959 120.200 0.026 0.000 2.171 3064 E HA 0.534 4.883 4.350 -0.002 0.000 0.271 3064 E C -0.625 175.960 176.600 -0.025 0.000 0.916 3064 E CA -0.610 55.799 56.400 0.015 0.000 0.774 3064 E CB 1.980 31.700 29.700 0.033 0.000 1.128 3064 E HN 0.221 nan 8.360 nan 0.000 0.403 3065 V N 5.013 124.913 119.914 -0.022 0.000 2.614 3065 V HA 0.034 4.153 4.120 -0.002 0.000 0.291 3065 V C 1.087 177.157 176.094 -0.040 0.000 1.049 3065 V CA 0.171 62.441 62.300 -0.050 0.000 1.038 3065 V CB 1.072 32.890 31.823 -0.009 0.000 0.980 3065 V HN 0.733 nan 8.190 nan 0.000 0.481 3066 V N 0.864 120.730 119.914 -0.080 0.000 3.548 3066 V HA 0.512 4.631 4.120 -0.002 0.000 0.279 3066 V C 0.281 176.313 176.094 -0.104 0.000 1.446 3066 V CA 0.301 62.548 62.300 -0.088 0.000 1.023 3066 V CB 0.249 31.990 31.823 -0.136 0.000 0.820 3066 V HN 0.856 nan 8.190 nan 0.000 0.438 3067 E N 0.699 120.836 120.200 -0.104 0.000 2.354 3067 E HA 0.565 4.914 4.350 -0.002 0.000 0.283 3067 E C -1.773 174.785 176.600 -0.070 0.000 0.938 3067 E CA -0.361 55.984 56.400 -0.091 0.000 0.777 3067 E CB 2.953 32.580 29.700 -0.123 0.000 1.222 3067 E HN 0.441 nan 8.360 nan 0.000 0.423 3068 V N 0.385 120.272 119.914 -0.045 0.000 3.007 3068 V HA 0.917 5.036 4.120 -0.002 0.000 0.311 3068 V C 0.305 176.380 176.094 -0.033 0.000 1.120 3068 V CA -0.233 62.050 62.300 -0.028 0.000 0.980 3068 V CB 1.476 33.305 31.823 0.011 0.000 1.033 3068 V HN 0.687 nan 8.190 nan 0.000 0.429 3069 G N 1.015 109.794 108.800 -0.034 0.000 2.599 3069 G HA2 0.391 4.350 3.960 -0.002 0.000 0.264 3069 G HA3 0.391 4.350 3.960 -0.002 0.000 0.264 3069 G C 1.037 175.887 174.900 -0.083 0.000 1.200 3069 G CA 0.120 45.187 45.100 -0.056 0.000 0.896 3069 G HN 1.803 nan 8.290 nan 0.000 0.536 3070 S N -0.980 114.656 115.700 -0.107 0.000 2.537 3070 S HA -0.044 4.425 4.470 -0.002 0.000 0.240 3070 S C 1.191 175.697 174.600 -0.156 0.000 0.981 3070 S CA 1.364 59.498 58.200 -0.110 0.000 0.948 3070 S CB 0.049 63.190 63.200 -0.098 0.000 0.759 3070 S HN 0.545 nan 8.310 nan 0.000 0.531 3071 E N 0.700 120.744 120.200 -0.259 0.000 2.489 3071 E HA 0.262 4.611 4.350 -0.002 0.000 0.204 3071 E C -0.185 176.341 176.600 -0.123 0.000 1.006 3071 E CA -0.041 56.166 56.400 -0.322 0.000 0.936 3071 E CB 0.712 29.852 29.700 -0.934 0.000 1.002 3071 E HN 0.374 nan 8.360 nan 0.000 0.488 3072 V N 3.216 123.101 119.914 -0.049 0.000 2.485 3072 V HA -0.013 4.106 4.120 -0.002 0.000 0.287 3072 V C 1.298 177.415 176.094 0.038 0.000 1.022 3072 V CA 0.532 62.867 62.300 0.059 0.000 1.067 3072 V CB 0.821 32.694 31.823 0.085 0.000 0.967 3072 V HN -0.003 nan 8.190 nan 0.000 0.479 3073 K N 2.201 122.627 120.400 0.043 0.000 2.365 3073 K HA 0.154 4.473 4.320 -0.002 0.000 0.195 3073 K C 0.679 177.238 176.600 -0.069 0.000 1.079 3073 K CA 0.321 56.603 56.287 -0.008 0.000 0.979 3073 K CB 0.385 32.883 32.500 -0.004 0.000 0.929 3073 K HN 0.599 nan 8.250 nan 0.000 0.523 3074 D N -0.430 119.894 120.400 -0.127 0.000 2.369 3074 D HA 0.132 4.771 4.640 -0.002 0.000 0.211 3074 D C -0.358 175.521 176.300 -0.701 0.000 1.077 3074 D CA 0.158 53.920 54.000 -0.396 0.000 0.842 3074 D CB 0.333 40.825 40.800 -0.514 0.000 0.947 3074 D HN -0.028 nan 8.370 nan 0.000 0.509 3075 F N 0.952 120.903 119.950 0.003 0.000 2.576 3075 F HA 0.375 4.901 4.527 -0.002 0.000 0.313 3075 F C 0.298 176.093 175.800 -0.008 0.000 1.078 3075 F CA -1.109 56.891 58.000 0.000 0.000 0.921 3075 F CB 2.092 41.096 39.000 0.007 0.000 1.232 3075 F HN -0.355 nan 8.300 nan 0.000 0.459 3076 K N 0.723 121.224 120.400 0.169 0.000 2.509 3076 K HA 0.700 5.019 4.320 -0.002 0.000 0.266 3076 K C -3.379 173.260 176.600 0.065 0.000 0.987 3076 K CA -2.358 53.977 56.287 0.080 0.000 0.868 3076 K CB 1.957 34.478 32.500 0.034 0.000 1.421 3076 K HN 0.104 nan 8.250 nan 0.000 0.444 3077 P HA 0.008 nan 4.420 nan 0.000 0.264 3077 P C 0.470 177.782 177.300 0.020 0.000 1.183 3077 P CA 1.633 64.738 63.100 0.009 0.000 0.763 3077 P CB 0.602 32.297 31.700 -0.009 0.000 0.807 3078 G N 2.171 110.984 108.800 0.021 0.000 2.279 3078 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.223 3078 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.223 3078 G C -0.065 174.861 174.900 0.043 0.000 1.015 3078 G CA -0.380 44.736 45.100 0.027 0.000 0.621 3078 G HN 0.503 nan 8.290 nan 0.000 0.506 3079 D N 1.511 121.950 120.400 0.065 0.000 2.455 3079 D HA 0.416 5.055 4.640 -0.002 0.000 0.241 3079 D C 0.951 177.299 176.300 0.079 0.000 1.138 3079 D CA 0.320 54.379 54.000 0.099 0.000 0.877 3079 D CB 0.505 41.422 40.800 0.195 0.000 1.187 3079 D HN 0.435 nan 8.370 nan 0.000 0.451 3080 R N 0.805 121.351 120.500 0.077 0.000 2.312 3080 R HA 0.521 4.860 4.340 -0.002 0.000 0.311 3080 R C -0.259 176.082 176.300 0.068 0.000 1.004 3080 R CA -0.819 55.316 56.100 0.059 0.000 0.902 3080 R CB 1.327 31.657 30.300 0.050 0.000 1.073 3080 R HN 0.269 nan 8.270 nan 0.000 0.457 3081 V N 0.146 120.084 119.914 0.040 0.000 3.040 3081 V HA 0.612 4.731 4.120 -0.002 0.000 0.312 3081 V C -0.239 175.870 176.094 0.027 0.000 1.115 3081 V CA -1.141 61.170 62.300 0.017 0.000 0.998 3081 V CB 2.057 33.820 31.823 -0.100 0.000 1.042 3081 V HN 0.609 nan 8.190 nan 0.000 0.433 3082 I N 2.332 122.916 120.570 0.022 0.000 2.331 3082 I HA 0.473 4.642 4.170 -0.002 0.000 0.292 3082 I C -0.608 175.530 176.117 0.034 0.000 0.998 3082 I CA -0.726 60.592 61.300 0.029 0.000 1.267 3082 I CB 1.841 39.856 38.000 0.025 0.000 1.386 3082 I HN 0.468 nan 8.210 nan 0.000 0.476 3083 V N 8.842 128.794 119.914 0.063 0.000 2.328 3083 V HA 0.293 4.412 4.120 -0.002 0.000 0.278 3083 V C -2.014 174.146 176.094 0.110 0.000 1.021 3083 V CA -1.757 60.612 62.300 0.115 0.000 0.838 3083 V CB 1.048 32.994 31.823 0.205 0.000 0.999 3083 V HN 0.581 nan 8.190 nan 0.000 0.447 3084 P HA 0.062 nan 4.420 nan 0.000 0.271 3084 P C 1.167 178.565 177.300 0.162 0.000 1.216 3084 P CA -0.169 62.988 63.100 0.095 0.000 0.776 3084 P CB 0.998 32.748 31.700 0.083 0.000 0.881 3085 C N 0.865 120.250 119.300 0.141 0.000 2.419 3085 C HA -0.000 4.459 4.460 -0.002 0.000 0.283 3085 C C 0.987 176.116 174.990 0.231 0.000 1.373 3085 C CA 0.501 59.673 59.018 0.258 0.000 1.781 3085 C CB -1.859 26.023 27.740 0.238 0.000 1.886 3085 C HN 0.505 nan 8.230 nan 0.000 0.520 3086 T N 2.264 116.876 114.554 0.098 0.000 2.756 3086 T HA 0.491 4.840 4.350 -0.002 0.000 0.290 3086 T C 0.139 174.855 174.700 0.027 0.000 0.985 3086 T CA 0.349 62.477 62.100 0.047 0.000 0.955 3086 T CB 0.970 69.820 68.868 -0.029 0.000 0.930 3086 T HN 0.620 nan 8.240 nan 0.000 0.451 3087 T N 2.157 116.681 114.554 -0.050 0.000 3.241 3087 T HA 0.476 4.825 4.350 -0.002 0.000 0.387 3087 T C -2.924 171.711 174.700 -0.108 0.000 1.451 3087 T CA -2.170 59.907 62.100 -0.038 0.000 1.363 3087 T CB 0.630 69.427 68.868 -0.118 0.000 1.074 3087 T HN 0.148 nan 8.240 nan 0.000 0.598 3088 P HA 0.262 nan 4.420 nan 0.000 0.271 3088 P C -0.478 176.551 177.300 -0.451 0.000 1.244 3088 P CA -0.311 62.521 63.100 -0.447 0.000 0.793 3088 P CB 0.507 31.656 31.700 -0.918 0.000 0.984 3089 D N 0.276 120.423 120.400 -0.423 0.000 2.412 3089 D HA 0.080 4.719 4.640 -0.002 0.000 0.224 3089 D C 0.363 176.445 176.300 -0.364 0.000 1.093 3089 D CA -0.070 53.786 54.000 -0.241 0.000 0.850 3089 D CB 0.283 41.009 40.800 -0.124 0.000 1.046 3089 D HN 0.412 nan 8.370 nan 0.000 0.507 3090 W N 1.448 122.739 121.300 -0.016 0.000 2.611 3090 W HA -0.022 4.637 4.660 -0.001 0.000 0.251 3090 W C 1.190 177.697 176.519 -0.020 0.000 1.265 3090 W CA -0.152 57.183 57.345 -0.016 0.000 1.295 3090 W CB 0.145 29.593 29.460 -0.021 0.000 1.129 3090 W HN -0.019 nan 8.180 nan 0.000 0.630 3091 R N 1.335 121.883 120.500 0.079 0.000 3.956 3091 R HA 0.201 4.540 4.340 -0.002 0.000 0.237 3091 R C -0.091 176.210 176.300 0.002 0.000 1.552 3091 R CA -0.024 56.101 56.100 0.042 0.000 1.529 3091 R CB -0.161 30.146 30.300 0.012 0.000 1.376 3091 R HN -0.103 nan 8.270 nan 0.000 0.733 3092 S N -0.965 114.734 115.700 -0.002 0.000 2.588 3092 S HA 0.337 4.806 4.470 -0.002 0.000 0.275 3092 S C 0.686 175.293 174.600 0.011 0.000 1.130 3092 S CA -0.991 57.200 58.200 -0.013 0.000 0.855 3092 S CB 1.334 64.505 63.200 -0.048 0.000 1.116 3092 S HN 0.274 nan 8.310 nan 0.000 0.472 3093 L N 0.583 121.815 121.223 0.015 0.000 2.217 3093 L HA 0.016 4.355 4.340 -0.002 0.000 0.211 3093 L C 2.225 179.127 176.870 0.054 0.000 1.107 3093 L CA 1.118 55.977 54.840 0.032 0.000 0.783 3093 L CB -0.575 41.499 42.059 0.024 0.000 0.919 3093 L HN 0.721 nan 8.230 nan 0.000 0.442 3094 E N -0.175 120.056 120.200 0.052 0.000 2.106 3094 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 3094 E C 2.253 178.923 176.600 0.116 0.000 0.984 3094 E CA 0.831 57.293 56.400 0.103 0.000 0.806 3094 E CB -0.170 29.589 29.700 0.099 0.000 0.750 3094 E HN 0.155 nan 8.360 nan 0.000 0.458 3095 V N 0.884 120.823 119.914 0.042 0.000 2.358 3095 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 3095 V C 2.123 178.269 176.094 0.086 0.000 1.047 3095 V CA 1.788 64.111 62.300 0.038 0.000 1.035 3095 V CB -0.449 31.385 31.823 0.018 0.000 0.658 3095 V HN 0.296 nan 8.190 nan 0.000 0.452 3096 Q N -0.296 119.552 119.800 0.080 0.000 2.234 3096 Q HA -0.147 4.192 4.340 -0.002 0.000 0.206 3096 Q C 2.153 178.202 176.000 0.082 0.000 0.980 3096 Q CA 1.588 57.436 55.803 0.076 0.000 0.869 3096 Q CB -0.288 28.487 28.738 0.061 0.000 0.912 3096 Q HN 0.679 nan 8.270 nan 0.000 0.436 3097 A N -0.290 122.597 122.820 0.111 0.000 2.218 3097 A HA 0.291 4.610 4.320 -0.002 0.000 0.209 3097 A C 1.415 179.101 177.584 0.169 0.000 1.168 3097 A CA 0.817 52.951 52.037 0.161 0.000 0.804 3097 A CB 0.038 19.165 19.000 0.212 0.000 0.834 3097 A HN 0.434 nan 8.150 nan 0.000 0.482 3098 G N -2.260 106.576 108.800 0.060 0.000 2.134 3098 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.209 3098 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.209 3098 G C -0.174 174.423 174.900 -0.506 0.000 0.993 3098 G CA 0.038 45.029 45.100 -0.180 0.000 0.669 3098 G HN 0.432 nan 8.290 nan 0.000 0.519 3099 F N 1.053 121.039 119.950 0.060 0.000 2.686 3099 F HA 0.347 4.873 4.527 -0.001 0.000 0.365 3099 F C 1.483 177.255 175.800 -0.047 0.000 1.196 3099 F CA -0.345 57.692 58.000 0.061 0.000 1.198 3099 F CB 0.957 40.060 39.000 0.172 0.000 1.454 3099 F HN 0.217 nan 8.300 nan 0.000 0.539 3100 Q N -0.129 119.634 119.800 -0.061 0.000 2.135 3100 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 3100 Q C 1.220 177.047 176.000 -0.289 0.000 0.981 3100 Q CA 1.882 57.500 55.803 -0.308 0.000 0.856 3100 Q CB -0.268 28.212 28.738 -0.430 0.000 0.902 3100 Q HN 0.540 nan 8.270 nan 0.000 0.425 3101 Q N 0.303 119.954 119.800 -0.250 0.000 2.297 3101 Q HA -0.140 4.199 4.340 -0.002 0.000 0.208 3101 Q C 0.322 175.993 176.000 -0.548 0.000 0.981 3101 Q CA 1.610 57.162 55.803 -0.419 0.000 0.876 3101 Q CB 0.007 28.427 28.738 -0.530 0.000 0.921 3101 Q HN 0.729 nan 8.270 nan 0.000 0.446 3102 H N -1.217 117.873 119.070 0.032 0.000 2.467 3102 H HA 0.249 4.804 4.556 -0.001 0.000 0.275 3102 H C -0.471 174.847 175.328 -0.016 0.000 1.131 3102 H CA -0.275 55.784 56.048 0.019 0.000 0.989 3102 H CB 0.415 30.187 29.762 0.017 0.000 1.696 3102 H HN 0.046 nan 8.280 nan 0.000 0.574 3103 S N 1.208 116.890 115.700 -0.029 0.000 2.515 3103 S HA -0.032 4.437 4.470 -0.002 0.000 0.285 3103 S C 0.685 175.262 174.600 -0.038 0.000 1.265 3103 S CA -0.602 57.556 58.200 -0.070 0.000 1.079 3103 S CB 0.160 63.234 63.200 -0.208 0.000 0.877 3103 S HN 0.601 nan 8.310 nan 0.000 0.493 3104 N N 1.238 119.921 118.700 -0.027 0.000 2.782 3104 N HA -0.126 4.613 4.740 -0.002 0.000 0.251 3104 N C 0.252 175.735 175.510 -0.044 0.000 1.101 3104 N CA 1.500 54.524 53.050 -0.043 0.000 0.764 3104 N CB -1.600 36.847 38.487 -0.067 0.000 1.122 3104 N HN 1.556 nan 8.380 nan 0.000 0.561 3105 G N -0.565 108.235 108.800 0.001 0.000 2.321 3105 G HA2 0.164 4.123 3.960 -0.002 0.000 0.339 3105 G HA3 0.164 4.123 3.960 -0.002 0.000 0.339 3105 G C -0.578 174.377 174.900 0.092 0.000 1.518 3105 G CA -0.341 44.764 45.100 0.007 0.000 0.994 3105 G HN 0.210 nan 8.290 nan 0.000 0.668 3106 M N 2.188 121.830 119.600 0.071 0.000 2.356 3106 M HA 0.378 4.857 4.480 -0.002 0.000 0.348 3106 M C 1.313 177.769 176.300 0.260 0.000 1.595 3106 M CA 0.564 55.946 55.300 0.136 0.000 1.095 3106 M CB -0.470 32.138 32.600 0.013 0.000 1.963 3106 M HN 1.049 nan 8.290 nan 0.000 0.459 3107 L N 3.015 124.529 121.223 0.485 0.000 5.051 3107 L HA -0.331 4.008 4.340 -0.002 0.000 0.432 3107 L C 1.352 178.353 176.870 0.218 0.000 1.055 3107 L CA 0.580 55.593 54.840 0.290 0.000 1.095 3107 L CB -2.309 39.929 42.059 0.298 0.000 1.957 3107 L HN 0.893 nan 8.230 nan 0.000 0.727 3108 A N 0.366 123.311 122.820 0.208 0.000 2.125 3108 A HA 0.132 4.451 4.320 -0.002 0.000 0.219 3108 A C 2.136 179.812 177.584 0.153 0.000 1.156 3108 A CA 1.803 54.013 52.037 0.289 0.000 0.671 3108 A CB -0.533 18.545 19.000 0.130 0.000 0.794 3108 A HN 0.605 nan 8.150 nan 0.000 0.459 3109 G N -1.649 107.159 108.800 0.012 0.000 2.471 3109 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.219 3109 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.219 3109 G C 0.427 175.291 174.900 -0.059 0.000 1.125 3109 G CA 0.565 45.608 45.100 -0.094 0.000 0.775 3109 G HN 0.614 nan 8.290 nan 0.000 0.548 3110 W N 2.069 123.225 121.300 -0.240 0.000 2.311 3110 W HA 0.597 5.256 4.660 -0.002 0.000 0.317 3110 W C 0.734 176.936 176.519 -0.529 0.000 1.065 3110 W CA -1.799 55.348 57.345 -0.329 0.000 1.364 3110 W CB 0.792 30.070 29.460 -0.303 0.000 1.233 3110 W HN -0.080 nan 8.180 nan 0.000 0.409 3111 K N 4.087 124.010 120.400 -0.795 0.000 2.216 3111 K HA 0.097 4.416 4.320 -0.002 0.000 0.207 3111 K C 0.220 176.174 176.600 -1.076 0.000 1.041 3111 K CA 0.058 55.579 56.287 -1.277 0.000 0.966 3111 K CB -0.303 31.663 32.500 -0.889 0.000 0.955 3111 K HN 0.038 nan 8.250 nan 0.000 0.468 3112 F N 3.415 123.061 119.950 -0.506 0.000 2.549 3112 F HA -0.158 4.368 4.527 -0.002 0.000 0.400 3112 F C 1.156 176.730 175.800 -0.377 0.000 1.011 3112 F CA 0.858 58.667 58.000 -0.319 0.000 1.148 3112 F CB -0.643 38.295 39.000 -0.103 0.000 0.993 3112 F HN 0.371 nan 8.300 nan 0.000 0.540 3113 S N 0.509 116.129 115.700 -0.134 0.000 3.380 3113 S HA -0.336 4.133 4.470 -0.002 0.000 0.300 3113 S C 1.066 175.412 174.600 -0.423 0.000 1.255 3113 S CA 1.092 59.210 58.200 -0.137 0.000 0.963 3113 S CB -1.900 61.371 63.200 0.120 0.000 1.106 3113 S HN 0.771 nan 8.310 nan 0.000 0.629 3114 N N 1.400 119.561 118.700 -0.900 0.000 2.622 3114 N HA 0.311 5.050 4.740 -0.002 0.000 0.213 3114 N C 0.981 176.170 175.510 -0.536 0.000 1.037 3114 N CA 1.313 53.653 53.050 -1.183 0.000 0.999 3114 N CB -0.159 37.100 38.487 -2.046 0.000 1.342 3114 N HN 0.868 nan 8.380 nan 0.000 0.465 3115 F N -1.245 118.453 119.950 -0.419 0.000 2.975 3115 F HA 0.544 5.070 4.527 -0.002 0.000 0.366 3115 F C 0.007 175.694 175.800 -0.187 0.000 1.071 3115 F CA -0.733 57.117 58.000 -0.250 0.000 1.102 3115 F CB -0.302 38.562 39.000 -0.227 0.000 1.176 3115 F HN -0.169 nan 8.300 nan 0.000 0.545 3116 K N 1.762 121.983 120.400 -0.299 0.000 2.203 3116 K HA 0.232 4.551 4.320 -0.002 0.000 0.251 3116 K C -0.665 175.913 176.600 -0.036 0.000 0.944 3116 K CA -0.687 55.530 56.287 -0.117 0.000 0.829 3116 K CB 1.088 33.435 32.500 -0.256 0.000 1.125 3116 K HN -0.082 nan 8.250 nan 0.000 0.430 3117 D N 2.090 122.530 120.400 0.066 0.000 2.488 3117 D HA -0.002 4.637 4.640 -0.002 0.000 0.238 3117 D C 0.442 176.855 176.300 0.188 0.000 1.138 3117 D CA 0.607 54.674 54.000 0.111 0.000 0.873 3117 D CB 1.101 41.985 40.800 0.141 0.000 1.183 3117 D HN 0.731 nan 8.370 nan 0.000 0.458 3118 G N 0.239 109.081 108.800 0.069 0.000 2.489 3118 G HA2 0.256 4.215 3.960 -0.002 0.000 0.271 3118 G HA3 0.256 4.215 3.960 -0.002 0.000 0.271 3118 G C 1.035 175.717 174.900 -0.364 0.000 1.427 3118 G CA -0.123 44.907 45.100 -0.117 0.000 1.057 3118 G HN 0.390 nan 8.290 nan 0.000 0.532 3119 V N -3.264 116.193 119.914 -0.762 0.000 3.647 3119 V HA 0.373 4.492 4.120 -0.002 0.000 0.279 3119 V C 0.442 176.413 176.094 -0.205 0.000 1.314 3119 V CA -0.029 61.765 62.300 -0.843 0.000 1.125 3119 V CB -0.686 30.282 31.823 -1.424 0.000 0.907 3119 V HN 0.282 nan 8.190 nan 0.000 0.434 3120 F N 3.015 122.905 119.950 -0.100 0.000 2.833 3120 F HA 0.781 5.307 4.527 -0.002 0.000 0.327 3120 F C 1.105 177.004 175.800 0.165 0.000 1.184 3120 F CA -0.751 57.218 58.000 -0.051 0.000 1.328 3120 F CB -0.119 38.812 39.000 -0.115 0.000 1.440 3120 F HN 0.342 nan 8.300 nan 0.000 0.569 3121 G N -0.678 108.439 108.800 0.529 0.000 2.690 3121 G HA2 0.272 4.231 3.960 -0.002 0.000 0.293 3121 G HA3 0.272 4.231 3.960 -0.002 0.000 0.293 3121 G C 0.415 175.592 174.900 0.461 0.000 1.399 3121 G CA -0.598 44.859 45.100 0.595 0.000 0.890 3121 G HN 0.175 nan 8.290 nan 0.000 0.485 3122 E N -0.904 119.347 120.200 0.086 0.000 2.187 3122 E HA -0.152 4.197 4.350 -0.002 0.000 0.199 3122 E C -0.393 175.814 176.600 -0.655 0.000 1.004 3122 E CA 1.628 57.730 56.400 -0.497 0.000 0.813 3122 E CB -0.088 29.228 29.700 -0.640 0.000 0.736 3122 E HN 0.460 nan 8.360 nan 0.000 0.468 3123 Y N -1.615 118.781 120.300 0.160 0.000 2.581 3123 Y HA 0.356 4.905 4.550 -0.002 0.000 0.337 3123 Y C -0.623 175.401 175.900 0.206 0.000 1.108 3123 Y CA -1.562 56.584 58.100 0.076 0.000 1.033 3123 Y CB 1.294 39.757 38.460 0.004 0.000 1.318 3123 Y HN -0.118 nan 8.280 nan 0.000 0.459 3124 F N -0.972 119.130 119.950 0.253 0.000 2.613 3124 F HA 0.619 5.145 4.527 -0.002 0.000 0.314 3124 F C -0.992 174.965 175.800 0.262 0.000 1.075 3124 F CA -1.082 57.046 58.000 0.214 0.000 0.945 3124 F CB 1.562 40.599 39.000 0.062 0.000 1.310 3124 F HN 0.534 nan 8.300 nan 0.000 0.467 3125 H N 1.409 120.754 119.070 0.460 0.000 2.489 3125 H HA 0.652 5.207 4.556 -0.001 0.000 0.322 3125 H C -1.588 174.013 175.328 0.456 0.000 1.091 3125 H CA -0.498 55.744 56.048 0.322 0.000 1.291 3125 H CB 1.857 31.755 29.762 0.226 0.000 1.436 3125 H HN 0.625 nan 8.280 nan 0.000 0.480 3126 V N 7.378 127.327 119.914 0.058 0.000 2.407 3126 V HA 0.077 4.196 4.120 -0.002 0.000 0.291 3126 V C 0.062 176.145 176.094 -0.018 0.000 1.018 3126 V CA -1.150 61.262 62.300 0.186 0.000 0.842 3126 V CB 1.223 33.155 31.823 0.182 0.000 0.996 3126 V HN 0.825 nan 8.190 nan 0.000 0.426 3127 N N 3.595 122.393 118.700 0.164 0.000 2.497 3127 N HA 0.042 4.781 4.740 -0.002 0.000 0.268 3127 N C -0.026 175.570 175.510 0.143 0.000 1.171 3127 N CA -0.123 53.051 53.050 0.206 0.000 0.948 3127 N CB 0.932 39.536 38.487 0.195 0.000 1.069 3127 N HN 0.696 nan 8.380 nan 0.000 0.460 3128 D N 0.498 120.997 120.400 0.166 0.000 3.278 3128 D HA -0.190 4.449 4.640 -0.002 0.000 0.233 3128 D C 0.972 177.367 176.300 0.158 0.000 1.149 3128 D CA 0.720 54.832 54.000 0.187 0.000 0.957 3128 D CB -0.654 40.268 40.800 0.203 0.000 0.913 3128 D HN 0.738 nan 8.370 nan 0.000 0.409 3129 A N 2.941 125.839 122.820 0.131 0.000 1.883 3129 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 3129 A C 1.865 179.567 177.584 0.197 0.000 1.186 3129 A CA 1.998 54.080 52.037 0.075 0.000 0.624 3129 A CB -0.122 18.924 19.000 0.077 0.000 0.822 3129 A HN 0.505 nan 8.150 nan 0.000 0.444 3130 D N -0.863 119.729 120.400 0.319 0.000 2.218 3130 D HA -0.103 4.536 4.640 -0.002 0.000 0.204 3130 D C 1.763 178.197 176.300 0.223 0.000 0.976 3130 D CA 1.051 55.268 54.000 0.361 0.000 0.853 3130 D CB -0.152 40.773 40.800 0.208 0.000 0.939 3130 D HN 0.330 nan 8.370 nan 0.000 0.481 3131 M N -0.467 119.206 119.600 0.123 0.000 2.492 3131 M HA 0.075 4.554 4.480 -0.002 0.000 0.255 3131 M C 0.567 176.896 176.300 0.049 0.000 1.139 3131 M CA 0.531 55.809 55.300 -0.036 0.000 1.096 3131 M CB 0.137 32.675 32.600 -0.103 0.000 1.360 3131 M HN -0.098 nan 8.290 nan 0.000 0.480 3132 N N 0.178 118.960 118.700 0.137 0.000 2.197 3132 N HA 0.350 5.089 4.740 -0.002 0.000 0.228 3132 N C -0.312 175.223 175.510 0.040 0.000 1.212 3132 N CA 0.144 53.283 53.050 0.147 0.000 0.883 3132 N CB 1.787 40.390 38.487 0.194 0.000 1.107 3132 N HN 0.248 nan 8.380 nan 0.000 0.519 3133 L N 0.160 121.340 121.223 -0.072 0.000 2.323 3133 L HA 0.856 5.195 4.340 -0.002 0.000 0.265 3133 L C -0.543 176.289 176.870 -0.064 0.000 1.012 3133 L CA -1.012 53.657 54.840 -0.284 0.000 0.820 3133 L CB 2.133 43.617 42.059 -0.959 0.000 1.334 3133 L HN -0.134 nan 8.230 nan 0.000 0.427 3134 A N 1.788 124.599 122.820 -0.014 0.000 2.449 3134 A HA 0.665 4.984 4.320 -0.002 0.000 0.302 3134 A C -0.888 176.806 177.584 0.183 0.000 1.048 3134 A CA -0.562 51.582 52.037 0.179 0.000 0.708 3134 A CB 1.326 20.388 19.000 0.103 0.000 1.274 3134 A HN 0.431 nan 8.150 nan 0.000 0.410 3135 I N 2.029 122.762 120.570 0.273 0.000 2.648 3135 I HA 0.052 4.221 4.170 -0.002 0.000 0.284 3135 I C 0.166 176.343 176.117 0.100 0.000 1.153 3135 I CA -0.114 61.309 61.300 0.204 0.000 1.426 3135 I CB 0.737 38.835 38.000 0.165 0.000 1.381 3135 I HN 0.644 nan 8.210 nan 0.000 0.571 3136 L N 10.101 131.370 121.223 0.077 0.000 2.313 3136 L HA 0.433 4.772 4.340 -0.002 0.000 0.282 3136 L C -2.252 174.637 176.870 0.032 0.000 1.092 3136 L CA -1.237 53.629 54.840 0.044 0.000 0.831 3136 L CB 0.464 42.548 42.059 0.040 0.000 1.159 3136 L HN 0.339 nan 8.230 nan 0.000 0.442 3137 P HA 0.055 nan 4.420 nan 0.000 0.266 3137 P C -0.173 177.131 177.300 0.006 0.000 1.195 3137 P CA -0.081 63.019 63.100 0.001 0.000 0.768 3137 P CB 0.431 32.119 31.700 -0.021 0.000 0.838 3138 K N 2.007 122.411 120.400 0.007 0.000 2.211 3138 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 3138 K C 0.551 177.155 176.600 0.007 0.000 1.050 3138 K CA 1.479 57.772 56.287 0.010 0.000 0.945 3138 K CB -0.223 32.284 32.500 0.010 0.000 0.732 3138 K HN 0.280 nan 8.250 nan 0.000 0.451 3139 D N 0.633 121.033 120.400 0.000 0.000 2.305 3139 D HA -0.015 4.624 4.640 -0.002 0.000 0.206 3139 D C 0.552 176.853 176.300 0.001 0.000 0.974 3139 D CA 0.283 54.283 54.000 0.000 0.000 0.871 3139 D CB 0.141 40.939 40.800 -0.004 0.000 0.947 3139 D HN 0.286 nan 8.370 nan 0.000 0.516 3140 M N 2.308 121.906 119.600 -0.002 0.000 2.268 3140 M HA 0.137 4.616 4.480 -0.002 0.000 0.349 3140 M C -2.412 173.890 176.300 0.004 0.000 1.485 3140 M CA -1.145 54.154 55.300 -0.001 0.000 1.094 3140 M CB 0.913 33.510 32.600 -0.005 0.000 1.843 3140 M HN -0.348 nan 8.290 nan 0.000 0.460 3141 P HA -0.006 nan 4.420 nan 0.000 0.265 3141 P C 0.353 177.654 177.300 0.002 0.000 1.193 3141 P CA 0.033 63.136 63.100 0.005 0.000 0.765 3141 P CB 0.560 32.263 31.700 0.004 0.000 0.823 3142 L N 2.187 123.411 121.223 0.002 0.000 2.042 3142 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 3142 L C 1.920 178.783 176.870 -0.011 0.000 1.076 3142 L CA 1.781 56.621 54.840 0.000 0.000 0.749 3142 L CB -0.756 41.304 42.059 0.002 0.000 0.893 3142 L HN 0.401 nan 8.230 nan 0.000 0.432 3143 E N -0.039 120.148 120.200 -0.020 0.000 2.153 3143 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 3143 E C 1.821 178.410 176.600 -0.018 0.000 0.988 3143 E CA 1.109 57.492 56.400 -0.029 0.000 0.811 3143 E CB -0.381 29.295 29.700 -0.039 0.000 0.746 3143 E HN 0.412 nan 8.360 nan 0.000 0.466 3144 N N 0.742 119.436 118.700 -0.009 0.000 2.135 3144 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 3144 N C 1.709 177.212 175.510 -0.011 0.000 1.027 3144 N CA 1.527 54.576 53.050 -0.001 0.000 0.849 3144 N CB -0.638 37.855 38.487 0.010 0.000 1.002 3144 N HN 0.260 nan 8.380 nan 0.000 0.425 3145 A N 0.703 123.517 122.820 -0.011 0.000 1.940 3145 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 3145 A C 2.349 179.919 177.584 -0.024 0.000 1.176 3145 A CA 1.368 53.397 52.037 -0.014 0.000 0.631 3145 A CB -0.814 18.184 19.000 -0.003 0.000 0.814 3145 A HN 0.121 nan 8.150 nan 0.000 0.446 3146 V N -0.070 119.828 119.914 -0.027 0.000 2.490 3146 V HA -0.267 3.852 4.120 -0.002 0.000 0.250 3146 V C 2.486 178.546 176.094 -0.058 0.000 1.061 3146 V CA 1.770 64.045 62.300 -0.041 0.000 1.064 3146 V CB -0.709 31.089 31.823 -0.042 0.000 0.670 3146 V HN 0.520 nan 8.190 nan 0.000 0.461 3147 M N -0.889 118.680 119.600 -0.052 0.000 2.460 3147 M HA -0.039 4.440 4.480 -0.002 0.000 0.263 3147 M C 2.034 178.276 176.300 -0.097 0.000 1.071 3147 M CA 1.541 56.802 55.300 -0.066 0.000 1.096 3147 M CB -0.902 31.672 32.600 -0.045 0.000 1.408 3147 M HN 0.342 nan 8.290 nan 0.000 0.463 3148 I N 0.097 120.614 120.570 -0.089 0.000 2.286 3148 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 3148 I C 2.468 178.527 176.117 -0.095 0.000 1.104 3148 I CA 1.662 62.896 61.300 -0.111 0.000 1.397 3148 I CB -0.738 37.216 38.000 -0.076 0.000 1.072 3148 I HN 0.355 nan 8.210 nan 0.000 0.417 3149 T N -2.032 112.483 114.554 -0.065 0.000 2.778 3149 T HA -0.271 4.079 4.350 -0.002 0.000 0.269 3149 T C 1.355 176.028 174.700 -0.045 0.000 1.050 3149 T CA 2.252 64.328 62.100 -0.042 0.000 1.137 3149 T CB -0.100 68.743 68.868 -0.040 0.000 0.860 3149 T HN 0.424 nan 8.240 nan 0.000 0.468 3150 D N -1.083 119.272 120.400 -0.075 0.000 2.464 3150 D HA 0.172 4.811 4.640 -0.002 0.000 0.272 3150 D C 1.924 178.166 176.300 -0.097 0.000 1.224 3150 D CA -0.044 53.910 54.000 -0.076 0.000 1.118 3150 D CB -0.345 40.421 40.800 -0.057 0.000 1.710 3150 D HN 0.064 nan 8.370 nan 0.000 0.479 3151 M N 0.557 120.096 119.600 -0.102 0.000 2.080 3151 M HA -0.067 4.412 4.480 -0.002 0.000 0.260 3151 M C 2.377 178.590 176.300 -0.145 0.000 1.068 3151 M CA 1.414 56.653 55.300 -0.102 0.000 1.109 3151 M CB -1.087 31.460 32.600 -0.089 0.000 1.342 3151 M HN 0.278 nan 8.290 nan 0.000 0.405 3152 M N -0.748 118.718 119.600 -0.224 0.000 2.077 3152 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 3152 M C 2.314 178.370 176.300 -0.406 0.000 1.070 3152 M CA 2.030 57.066 55.300 -0.441 0.000 1.125 3152 M CB -0.307 31.984 32.600 -0.515 0.000 1.339 3152 M HN 0.332 nan 8.290 nan 0.000 0.409 3153 T N -0.494 113.920 114.554 -0.233 0.000 2.833 3153 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 3153 T C 1.476 176.175 174.700 -0.002 0.000 1.054 3153 T CA 2.164 64.200 62.100 -0.107 0.000 1.135 3153 T CB -0.269 68.549 68.868 -0.085 0.000 0.869 3153 T HN 0.517 nan 8.240 nan 0.000 0.466 3154 T N 0.250 114.788 114.554 -0.026 0.000 2.770 3154 T HA 0.101 4.450 4.350 -0.002 0.000 0.263 3154 T C 2.053 176.813 174.700 0.099 0.000 1.039 3154 T CA 1.194 63.311 62.100 0.029 0.000 1.142 3154 T CB -0.931 67.916 68.868 -0.035 0.000 0.868 3154 T HN 0.511 nan 8.240 nan 0.000 0.435 3155 G N 0.806 109.653 108.800 0.078 0.000 2.418 3155 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 3155 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 3155 G C 1.260 176.334 174.900 0.291 0.000 1.158 3155 G CA 0.428 45.615 45.100 0.145 0.000 0.771 3155 G HN 0.361 nan 8.290 nan 0.000 0.545 3156 F N 0.522 120.476 119.950 0.007 0.000 2.186 3156 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 3156 F C 2.371 178.214 175.800 0.071 0.000 1.090 3156 F CA 0.831 58.845 58.000 0.023 0.000 1.307 3156 F CB -1.099 37.915 39.000 0.022 0.000 1.019 3156 F HN 0.265 nan 8.300 nan 0.000 0.489 3157 H N -0.182 118.998 119.070 0.183 0.000 2.421 3157 H HA -0.049 4.506 4.556 -0.002 0.000 0.298 3157 H C 2.385 177.758 175.328 0.075 0.000 1.087 3157 H CA 1.396 57.505 56.048 0.101 0.000 1.330 3157 H CB -0.626 29.174 29.762 0.065 0.000 1.388 3157 H HN 0.213 nan 8.280 nan 0.000 0.526 3158 G N -0.431 108.402 108.800 0.056 0.000 2.402 3158 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 3158 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 3158 G C 1.892 176.767 174.900 -0.042 0.000 1.162 3158 G CA 0.783 45.869 45.100 -0.024 0.000 0.777 3158 G HN 0.574 nan 8.290 nan 0.000 0.539 3159 A N 0.749 123.559 122.820 -0.017 0.000 1.968 3159 A HA 0.086 4.405 4.320 -0.002 0.000 0.217 3159 A C 2.139 179.689 177.584 -0.057 0.000 1.169 3159 A CA 1.743 53.746 52.037 -0.055 0.000 0.638 3159 A CB -0.249 18.679 19.000 -0.120 0.000 0.812 3159 A HN 0.450 nan 8.150 nan 0.000 0.446 3160 E N -0.467 119.711 120.200 -0.038 0.000 2.028 3160 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 3160 E C 1.771 178.334 176.600 -0.062 0.000 0.988 3160 E CA 1.017 57.403 56.400 -0.022 0.000 0.799 3160 E CB -0.255 29.484 29.700 0.066 0.000 0.755 3160 E HN 0.376 nan 8.360 nan 0.000 0.447 3161 L N 0.888 122.016 121.223 -0.159 0.000 2.079 3161 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 3161 L C 2.266 179.103 176.870 -0.054 0.000 1.081 3161 L CA 1.719 56.474 54.840 -0.141 0.000 0.752 3161 L CB -0.944 40.970 42.059 -0.241 0.000 0.896 3161 L HN 0.090 nan 8.230 nan 0.000 0.433 3162 A N -1.434 121.357 122.820 -0.049 0.000 2.125 3162 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 3162 A C 0.870 178.448 177.584 -0.010 0.000 1.156 3162 A CA 0.924 52.949 52.037 -0.020 0.000 0.671 3162 A CB -0.567 18.421 19.000 -0.020 0.000 0.794 3162 A HN 0.508 nan 8.150 nan 0.000 0.459 3163 D N -0.949 119.442 120.400 -0.015 0.000 2.803 3163 D HA -0.154 4.485 4.640 -0.002 0.000 0.233 3163 D C -0.382 175.912 176.300 -0.010 0.000 1.182 3163 D CA 0.523 54.519 54.000 -0.007 0.000 0.726 3163 D CB -1.651 39.153 40.800 0.006 0.000 0.987 3163 D HN 0.514 nan 8.370 nan 0.000 0.412 3164 I N 1.262 121.819 120.570 -0.020 0.000 2.634 3164 I HA 0.084 4.253 4.170 -0.002 0.000 0.284 3164 I C 1.394 177.498 176.117 -0.021 0.000 1.124 3164 I CA 0.103 61.389 61.300 -0.022 0.000 1.417 3164 I CB 0.658 38.636 38.000 -0.036 0.000 1.396 3164 I HN 0.085 nan 8.210 nan 0.000 0.571 3165 E N 5.405 125.594 120.200 -0.017 0.000 2.222 3165 E HA 0.407 4.756 4.350 -0.002 0.000 0.267 3165 E C -0.775 175.814 176.600 -0.019 0.000 0.963 3165 E CA -1.086 55.304 56.400 -0.016 0.000 0.837 3165 E CB 1.181 30.874 29.700 -0.012 0.000 1.183 3165 E HN 0.379 nan 8.360 nan 0.000 0.403 3166 M N 1.379 120.968 119.600 -0.019 0.000 2.327 3166 M HA 0.035 4.514 4.480 -0.002 0.000 0.353 3166 M C 1.042 177.332 176.300 -0.016 0.000 1.539 3166 M CA 1.105 56.394 55.300 -0.019 0.000 1.039 3166 M CB -0.599 31.991 32.600 -0.017 0.000 1.967 3166 M HN 1.028 nan 8.290 nan 0.000 0.459 3167 G N 3.058 111.849 108.800 -0.016 0.000 2.176 3167 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.253 3167 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.253 3167 G C 0.333 175.228 174.900 -0.010 0.000 0.979 3167 G CA 0.282 45.374 45.100 -0.012 0.000 0.641 3167 G HN 0.647 nan 8.290 nan 0.000 0.530 3168 S N 0.691 116.385 115.700 -0.011 0.000 2.563 3168 S HA 0.471 4.940 4.470 -0.002 0.000 0.284 3168 S C 0.879 175.476 174.600 -0.005 0.000 1.331 3168 S CA 0.490 58.685 58.200 -0.007 0.000 1.047 3168 S CB 1.078 64.272 63.200 -0.009 0.000 0.859 3168 S HN 1.500 nan 8.310 nan 0.000 0.514 3169 S N 1.423 117.123 115.700 0.001 0.000 2.508 3169 S HA 0.681 5.150 4.470 -0.002 0.000 0.284 3169 S C -0.567 174.038 174.600 0.007 0.000 1.192 3169 S CA -0.747 57.456 58.200 0.005 0.000 1.070 3169 S CB 0.839 64.045 63.200 0.009 0.000 1.004 3169 S HN 0.401 nan 8.310 nan 0.000 0.493 3170 V N 2.767 122.686 119.914 0.008 0.000 2.789 3170 V HA 0.560 4.679 4.120 -0.002 0.000 0.311 3170 V C -0.651 175.454 176.094 0.018 0.000 1.073 3170 V CA -0.796 61.510 62.300 0.010 0.000 0.921 3170 V CB 2.029 33.852 31.823 0.000 0.000 1.009 3170 V HN 0.843 nan 8.190 nan 0.000 0.426 3171 V N 4.256 124.183 119.914 0.023 0.000 2.448 3171 V HA 0.497 4.616 4.120 -0.002 0.000 0.295 3171 V C -0.435 175.677 176.094 0.029 0.000 1.025 3171 V CA -0.558 61.760 62.300 0.029 0.000 0.859 3171 V CB 2.088 33.932 31.823 0.035 0.000 0.988 3171 V HN 0.623 nan 8.190 nan 0.000 0.431 3172 V N 6.666 126.599 119.914 0.032 0.000 2.313 3172 V HA 0.432 4.551 4.120 -0.002 0.000 0.278 3172 V C 0.030 176.145 176.094 0.034 0.000 1.017 3172 V CA -0.361 61.958 62.300 0.031 0.000 0.823 3172 V CB 1.376 33.220 31.823 0.034 0.000 1.010 3172 V HN 0.679 nan 8.190 nan 0.000 0.443 3173 I N 5.075 125.661 120.570 0.026 0.000 2.363 3173 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 3173 I C 0.937 177.055 176.117 0.001 0.000 1.075 3173 I CA 0.393 61.701 61.300 0.014 0.000 1.333 3173 I CB 0.489 38.490 38.000 0.002 0.000 1.415 3173 I HN 0.842 nan 8.210 nan 0.000 0.502 3174 G N 6.699 115.505 108.800 0.009 0.000 3.355 3174 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.686 3174 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.686 3174 G C -0.449 174.472 174.900 0.036 0.000 1.097 3174 G CA -0.625 44.479 45.100 0.006 0.000 0.881 3174 G HN 0.882 nan 8.290 nan 0.000 0.550 3175 I N 0.797 121.401 120.570 0.056 0.000 3.283 3175 I HA 0.577 4.746 4.170 -0.002 0.000 0.342 3175 I C 0.918 177.078 176.117 0.070 0.000 1.510 3175 I CA -0.227 61.116 61.300 0.072 0.000 1.006 3175 I CB 0.315 38.371 38.000 0.092 0.000 1.596 3175 I HN 0.686 nan 8.210 nan 0.000 0.509 3176 G N 0.752 109.580 108.800 0.047 0.000 2.563 3176 G HA2 0.461 4.420 3.960 -0.002 0.000 0.283 3176 G HA3 0.461 4.420 3.960 -0.002 0.000 0.283 3176 G C 1.014 175.938 174.900 0.040 0.000 1.309 3176 G CA 0.034 45.157 45.100 0.038 0.000 1.022 3176 G HN 0.381 nan 8.290 nan 0.000 0.501 3177 A N -1.101 121.736 122.820 0.028 0.000 1.896 3177 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 3177 A C 2.596 180.181 177.584 0.001 0.000 1.206 3177 A CA 2.620 54.670 52.037 0.022 0.000 0.647 3177 A CB -1.009 17.990 19.000 -0.001 0.000 0.828 3177 A HN 0.659 nan 8.150 nan 0.000 0.455 3178 V N -0.252 119.657 119.914 -0.008 0.000 2.287 3178 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 3178 V C 2.812 178.913 176.094 0.010 0.000 1.053 3178 V CA 2.192 64.487 62.300 -0.008 0.000 1.027 3178 V CB -1.563 30.252 31.823 -0.013 0.000 0.646 3178 V HN 0.669 nan 8.190 nan 0.000 0.447 3179 G N -0.517 108.294 108.800 0.019 0.000 2.422 3179 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 3179 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 3179 G C 1.588 176.513 174.900 0.041 0.000 1.146 3179 G CA 0.786 45.904 45.100 0.032 0.000 0.769 3179 G HN 0.467 nan 8.290 nan 0.000 0.547 3180 L N -0.036 121.217 121.223 0.049 0.000 2.083 3180 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 3180 L C 3.010 179.821 176.870 -0.098 0.000 1.083 3180 L CA 0.751 55.629 54.840 0.063 0.000 0.752 3180 L CB -0.294 41.856 42.059 0.152 0.000 0.899 3180 L HN 0.158 nan 8.230 nan 0.000 0.433 3181 M N -0.625 118.922 119.600 -0.087 0.000 2.254 3181 M HA -0.036 4.443 4.480 -0.002 0.000 0.265 3181 M C 2.350 178.719 176.300 0.116 0.000 1.066 3181 M CA 1.442 56.723 55.300 -0.031 0.000 1.123 3181 M CB -1.514 31.069 32.600 -0.028 0.000 1.388 3181 M HN 0.282 nan 8.290 nan 0.000 0.425 3182 G N 0.323 109.162 108.800 0.065 0.000 2.422 3182 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.218 3182 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.218 3182 G C 1.673 176.577 174.900 0.006 0.000 1.146 3182 G CA 0.446 45.577 45.100 0.051 0.000 0.769 3182 G HN 0.417 nan 8.290 nan 0.000 0.547 3183 I N 1.139 121.716 120.570 0.013 0.000 2.233 3183 I HA -0.103 4.066 4.170 -0.002 0.000 0.243 3183 I C 3.274 179.382 176.117 -0.016 0.000 1.093 3183 I CA 0.893 62.203 61.300 0.016 0.000 1.380 3183 I CB -0.174 37.871 38.000 0.075 0.000 1.067 3183 I HN 0.234 nan 8.210 nan 0.000 0.413 3184 A N 0.851 123.650 122.820 -0.036 0.000 1.902 3184 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 3184 A C 2.410 179.867 177.584 -0.212 0.000 1.181 3184 A CA 1.941 53.945 52.037 -0.055 0.000 0.623 3184 A CB -1.417 17.523 19.000 -0.100 0.000 0.818 3184 A HN 0.466 nan 8.150 nan 0.000 0.443 3185 G N -0.676 107.921 108.800 -0.339 0.000 2.408 3185 G HA2 0.049 4.008 3.960 -0.002 0.000 0.217 3185 G HA3 0.049 4.008 3.960 -0.002 0.000 0.217 3185 G C 1.714 176.383 174.900 -0.385 0.000 1.150 3185 G CA 1.320 45.962 45.100 -0.764 0.000 0.776 3185 G HN 0.780 nan 8.290 nan 0.000 0.542 3186 A N 0.661 123.363 122.820 -0.196 0.000 1.933 3186 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 3186 A C 2.199 179.714 177.584 -0.116 0.000 1.175 3186 A CA 2.062 54.026 52.037 -0.122 0.000 0.628 3186 A CB -0.387 18.576 19.000 -0.063 0.000 0.814 3186 A HN 0.390 nan 8.150 nan 0.000 0.444 3187 K N -0.228 120.104 120.400 -0.112 0.000 2.097 3187 K HA 0.003 4.322 4.320 -0.002 0.000 0.205 3187 K C 1.312 177.846 176.600 -0.110 0.000 1.050 3187 K CA 1.080 57.315 56.287 -0.087 0.000 0.938 3187 K CB -0.254 32.207 32.500 -0.064 0.000 0.718 3187 K HN 0.481 nan 8.250 nan 0.000 0.442 3188 L N 0.896 122.013 121.223 -0.177 0.000 2.650 3188 L HA 0.039 4.378 4.340 -0.002 0.000 0.235 3188 L C 1.435 178.210 176.870 -0.159 0.000 1.149 3188 L CA 0.049 54.781 54.840 -0.180 0.000 0.887 3188 L CB 0.041 41.934 42.059 -0.276 0.000 1.021 3188 L HN 0.051 nan 8.230 nan 0.000 0.441 3189 R N -0.361 120.056 120.500 -0.138 0.000 2.476 3189 R HA 0.276 4.615 4.340 -0.002 0.000 0.276 3189 R C 1.122 177.382 176.300 -0.067 0.000 0.941 3189 R CA 0.616 56.656 56.100 -0.100 0.000 1.088 3189 R CB 0.946 31.184 30.300 -0.104 0.000 1.216 3189 R HN 0.269 nan 8.270 nan 0.000 0.533 3190 G N 0.594 109.356 108.800 -0.063 0.000 2.163 3190 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.213 3190 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.213 3190 G C 0.357 175.235 174.900 -0.037 0.000 0.991 3190 G CA 0.003 45.076 45.100 -0.044 0.000 0.653 3190 G HN 0.503 nan 8.290 nan 0.000 0.518 3191 A N 0.126 122.921 122.820 -0.042 0.000 2.555 3191 A HA 0.605 4.924 4.320 -0.002 0.000 0.233 3191 A C 1.590 179.160 177.584 -0.023 0.000 1.060 3191 A CA 1.612 53.630 52.037 -0.030 0.000 0.759 3191 A CB 0.242 19.222 19.000 -0.032 0.000 0.995 3191 A HN 1.592 nan 8.150 nan 0.000 0.506 3192 G N 0.849 109.641 108.800 -0.015 0.000 2.549 3192 G HA2 0.205 4.164 3.960 -0.002 0.000 0.219 3192 G HA3 0.205 4.164 3.960 -0.002 0.000 0.219 3192 G C 0.707 175.604 174.900 -0.006 0.000 1.677 3192 G CA -0.012 45.081 45.100 -0.010 0.000 0.929 3192 G HN 0.871 nan 8.290 nan 0.000 0.549 3193 R N 0.291 120.791 120.500 -0.001 0.000 2.442 3193 R HA 0.405 4.744 4.340 -0.002 0.000 0.291 3193 R C -0.906 175.398 176.300 0.007 0.000 1.069 3193 R CA 0.015 56.118 56.100 0.005 0.000 1.022 3193 R CB 0.082 30.387 30.300 0.008 0.000 0.976 3193 R HN 0.235 nan 8.270 nan 0.000 0.443 3194 I N 6.855 127.432 120.570 0.011 0.000 2.439 3194 I HA 0.265 4.434 4.170 -0.002 0.000 0.283 3194 I C -0.430 175.703 176.117 0.026 0.000 1.023 3194 I CA -0.574 60.736 61.300 0.016 0.000 1.100 3194 I CB 1.753 39.761 38.000 0.013 0.000 1.238 3194 I HN 0.513 nan 8.210 nan 0.000 0.445 3195 I N 5.526 126.114 120.570 0.030 0.000 2.304 3195 I HA 0.392 4.561 4.170 -0.002 0.000 0.291 3195 I C 0.809 176.953 176.117 0.045 0.000 1.018 3195 I CA -0.257 61.066 61.300 0.037 0.000 1.260 3195 I CB 1.371 39.393 38.000 0.037 0.000 1.390 3195 I HN 0.585 nan 8.210 nan 0.000 0.475 3196 G N 5.607 114.440 108.800 0.054 0.000 2.367 3196 G HA2 0.564 4.523 3.960 -0.002 0.000 0.314 3196 G HA3 0.564 4.523 3.960 -0.002 0.000 0.314 3196 G C -0.735 174.208 174.900 0.073 0.000 1.130 3196 G CA -0.326 44.813 45.100 0.064 0.000 0.864 3196 G HN 0.349 nan 8.290 nan 0.000 0.486 3197 V N 1.580 121.541 119.914 0.079 0.000 2.357 3197 V HA 0.908 5.027 4.120 -0.002 0.000 0.284 3197 V C 0.651 176.829 176.094 0.139 0.000 1.018 3197 V CA 0.425 62.790 62.300 0.109 0.000 0.841 3197 V CB 0.642 32.526 31.823 0.100 0.000 0.991 3197 V HN 1.342 nan 8.190 nan 0.000 0.437 3198 G N 3.065 111.969 108.800 0.174 0.000 2.322 3198 G HA2 0.466 4.425 3.960 -0.002 0.000 0.295 3198 G HA3 0.466 4.425 3.960 -0.002 0.000 0.295 3198 G C -0.057 174.921 174.900 0.130 0.000 1.369 3198 G CA 0.260 45.478 45.100 0.198 0.000 0.821 3198 G HN 0.864 nan 8.290 nan 0.000 0.536 3199 S N -1.469 114.295 115.700 0.105 0.000 2.691 3199 S HA 0.270 4.739 4.470 -0.002 0.000 0.258 3199 S C 0.750 175.372 174.600 0.037 0.000 1.078 3199 S CA -0.114 58.108 58.200 0.037 0.000 1.000 3199 S CB 0.223 63.405 63.200 -0.029 0.000 0.942 3199 S HN 0.615 nan 8.310 nan 0.000 0.521 3200 R N 2.794 123.326 120.500 0.053 0.000 2.485 3200 R HA 0.099 4.438 4.340 -0.002 0.000 0.304 3200 R C -1.899 174.425 176.300 0.040 0.000 0.934 3200 R CA -0.748 55.379 56.100 0.043 0.000 1.102 3200 R CB 0.095 30.425 30.300 0.051 0.000 0.906 3200 R HN 0.258 nan 8.270 nan 0.000 0.407 3201 P HA -0.242 nan 4.420 nan 0.000 0.215 3201 P C 1.139 178.456 177.300 0.028 0.000 1.163 3201 P CA 0.983 64.097 63.100 0.025 0.000 0.894 3201 P CB 0.050 31.759 31.700 0.016 0.000 0.791 3202 I N -0.935 119.653 120.570 0.029 0.000 2.264 3202 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 3202 I C 1.845 177.988 176.117 0.044 0.000 1.111 3202 I CA 1.519 62.836 61.300 0.029 0.000 1.382 3202 I CB -0.940 37.080 38.000 0.034 0.000 1.060 3202 I HN -0.015 nan 8.210 nan 0.000 0.418 3203 C N -0.861 118.473 119.300 0.058 0.000 2.457 3203 C HA -0.054 4.405 4.460 -0.002 0.000 0.278 3203 C C 2.817 177.859 174.990 0.087 0.000 1.309 3203 C CA 0.802 59.868 59.018 0.080 0.000 1.735 3203 C CB -0.879 26.908 27.740 0.079 0.000 1.992 3203 C HN 0.424 nan 8.230 nan 0.000 0.493 3204 V N 1.108 121.063 119.914 0.069 0.000 2.343 3204 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 3204 V C 2.531 178.665 176.094 0.067 0.000 1.051 3204 V CA 1.874 64.215 62.300 0.068 0.000 1.036 3204 V CB -0.617 31.236 31.823 0.050 0.000 0.654 3204 V HN 0.500 nan 8.190 nan 0.000 0.451 3205 E N 0.245 120.475 120.200 0.051 0.000 2.150 3205 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 3205 E C 2.296 178.931 176.600 0.058 0.000 0.985 3205 E CA 1.383 57.808 56.400 0.041 0.000 0.814 3205 E CB -0.447 29.260 29.700 0.011 0.000 0.752 3205 E HN 0.586 nan 8.360 nan 0.000 0.466 3206 A N 1.148 124.008 122.820 0.067 0.000 1.968 3206 A HA 0.058 4.377 4.320 -0.002 0.000 0.217 3206 A C 2.364 180.063 177.584 0.191 0.000 1.169 3206 A CA 1.469 53.558 52.037 0.086 0.000 0.638 3206 A CB -0.334 18.745 19.000 0.132 0.000 0.812 3206 A HN 0.239 nan 8.150 nan 0.000 0.446 3207 A N 0.423 123.353 122.820 0.184 0.000 1.877 3207 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 3207 A C 2.099 179.777 177.584 0.156 0.000 1.186 3207 A CA 1.820 53.974 52.037 0.195 0.000 0.620 3207 A CB -0.432 18.649 19.000 0.134 0.000 0.822 3207 A HN 0.535 nan 8.150 nan 0.000 0.443 3208 K N -1.444 119.024 120.400 0.113 0.000 2.057 3208 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 3208 K C 1.795 178.439 176.600 0.074 0.000 1.049 3208 K CA 1.514 57.850 56.287 0.083 0.000 0.931 3208 K CB -0.386 32.157 32.500 0.071 0.000 0.714 3208 K HN 0.482 nan 8.250 nan 0.000 0.440 3209 F N 0.832 120.742 119.950 -0.067 0.000 2.126 3209 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 3209 F C 1.555 177.284 175.800 -0.118 0.000 1.096 3209 F CA 1.428 59.337 58.000 -0.151 0.000 1.255 3209 F CB -0.240 38.572 39.000 -0.313 0.000 0.997 3209 F HN -0.013 nan 8.300 nan 0.000 0.479 3210 Y N 0.232 120.465 120.300 -0.112 0.000 2.578 3210 Y HA 0.262 4.811 4.550 -0.002 0.000 0.297 3210 Y C 2.032 177.844 175.900 -0.146 0.000 1.176 3210 Y CA 0.427 58.413 58.100 -0.191 0.000 1.315 3210 Y CB -0.117 38.355 38.460 0.021 0.000 1.031 3210 Y HN 0.285 nan 8.280 nan 0.000 0.524 3211 G N -1.455 107.355 108.800 0.016 0.000 2.485 3211 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.181 3211 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.181 3211 G C 0.300 175.213 174.900 0.023 0.000 0.999 3211 G CA -0.449 44.652 45.100 0.002 0.000 0.721 3211 G HN 0.467 nan 8.290 nan 0.000 0.486 3212 A N 1.194 124.045 122.820 0.052 0.000 2.548 3212 A HA 0.541 4.860 4.320 -0.002 0.000 0.247 3212 A C 1.610 179.214 177.584 0.034 0.000 1.067 3212 A CA 1.764 53.830 52.037 0.049 0.000 0.757 3212 A CB 0.203 19.244 19.000 0.069 0.000 0.996 3212 A HN 1.371 nan 8.150 nan 0.000 0.504 3213 T N -0.724 113.847 114.554 0.027 0.000 3.037 3213 T HA 0.259 4.608 4.350 -0.002 0.000 0.251 3213 T C -0.062 174.653 174.700 0.025 0.000 1.079 3213 T CA 0.896 63.009 62.100 0.021 0.000 1.067 3213 T CB -0.226 68.650 68.868 0.015 0.000 0.948 3213 T HN 0.625 nan 8.240 nan 0.000 0.496 3214 D N 0.080 120.498 120.400 0.031 0.000 2.753 3214 D HA 0.595 5.234 4.640 -0.002 0.000 0.224 3214 D C -1.318 175.006 176.300 0.040 0.000 1.213 3214 D CA -0.651 53.368 54.000 0.032 0.000 0.833 3214 D CB 1.739 42.557 40.800 0.030 0.000 1.607 3214 D HN 0.010 nan 8.370 nan 0.000 0.463 3215 I N 1.646 122.240 120.570 0.041 0.000 2.545 3215 I HA 0.459 4.629 4.170 -0.002 0.000 0.292 3215 I C -0.938 175.207 176.117 0.047 0.000 1.040 3215 I CA -0.541 60.788 61.300 0.048 0.000 1.068 3215 I CB 1.495 39.523 38.000 0.047 0.000 1.251 3215 I HN 0.347 nan 8.210 nan 0.000 0.424 3216 L N 5.171 126.429 121.223 0.058 0.000 2.408 3216 L HA 0.457 4.796 4.340 -0.002 0.000 0.268 3216 L C -0.178 176.736 176.870 0.074 0.000 0.986 3216 L CA -0.673 54.203 54.840 0.060 0.000 0.820 3216 L CB 2.378 44.477 42.059 0.068 0.000 1.303 3216 L HN 0.481 nan 8.230 nan 0.000 0.411 3217 N N 1.665 120.389 118.700 0.041 0.000 2.426 3217 N HA 0.071 4.810 4.740 -0.002 0.000 0.257 3217 N C 0.470 175.974 175.510 -0.010 0.000 1.002 3217 N CA -0.324 52.723 53.050 -0.004 0.000 0.942 3217 N CB 1.003 39.450 38.487 -0.066 0.000 1.112 3217 N HN 0.548 nan 8.380 nan 0.000 0.499 3218 Y N 3.106 123.412 120.300 0.011 0.000 2.497 3218 Y HA 0.084 4.634 4.550 -0.002 0.000 0.292 3218 Y C 1.267 177.160 175.900 -0.012 0.000 1.137 3218 Y CA 0.957 59.058 58.100 0.002 0.000 1.285 3218 Y CB -0.106 38.353 38.460 -0.001 0.000 0.991 3218 Y HN 0.389 nan 8.280 nan 0.000 0.556 3219 K N 0.778 120.828 120.400 -0.582 0.000 2.365 3219 K HA -0.047 4.272 4.320 -0.002 0.000 0.199 3219 K C 1.267 177.769 176.600 -0.163 0.000 1.045 3219 K CA 1.128 57.175 56.287 -0.401 0.000 0.962 3219 K CB -0.246 31.982 32.500 -0.454 0.000 0.759 3219 K HN 0.568 nan 8.250 nan 0.000 0.469 3220 N N -0.040 118.596 118.700 -0.108 0.000 2.409 3220 N HA -0.030 4.709 4.740 -0.002 0.000 0.179 3220 N C 0.470 175.983 175.510 0.005 0.000 1.032 3220 N CA 0.336 53.362 53.050 -0.040 0.000 0.898 3220 N CB 0.416 38.891 38.487 -0.020 0.000 0.971 3220 N HN 0.169 nan 8.380 nan 0.000 0.441 3221 G N -0.577 108.236 108.800 0.023 0.000 2.328 3221 G HA2 0.015 3.974 3.960 -0.002 0.000 0.299 3221 G HA3 0.015 3.974 3.960 -0.002 0.000 0.299 3221 G C -1.738 173.231 174.900 0.115 0.000 1.435 3221 G CA -0.996 44.156 45.100 0.087 0.000 0.865 3221 G HN 0.187 nan 8.290 nan 0.000 0.601 3222 H N 0.862 119.962 119.070 0.049 0.000 3.231 3222 H HA 0.052 4.607 4.556 -0.002 0.000 0.280 3222 H C 2.155 177.518 175.328 0.059 0.000 0.901 3222 H CA 0.963 57.044 56.048 0.055 0.000 1.414 3222 H CB 0.222 30.008 29.762 0.039 0.000 1.433 3222 H HN 0.620 nan 8.280 nan 0.000 0.549 3223 I N 0.751 121.414 120.570 0.156 0.000 2.286 3223 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 3223 I C 2.113 178.293 176.117 0.105 0.000 1.115 3223 I CA 1.484 62.857 61.300 0.123 0.000 1.392 3223 I CB -0.282 37.783 38.000 0.109 0.000 1.065 3223 I HN 0.594 nan 8.210 nan 0.000 0.418 3224 E N 1.990 122.257 120.200 0.112 0.000 2.110 3224 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 3224 E C 1.232 177.875 176.600 0.071 0.000 0.988 3224 E CA 1.833 58.283 56.400 0.083 0.000 0.804 3224 E CB -0.630 29.117 29.700 0.079 0.000 0.745 3224 E HN 0.560 nan 8.360 nan 0.000 0.458 3225 D N 1.238 121.689 120.400 0.084 0.000 2.123 3225 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 3225 D C 2.206 178.537 176.300 0.052 0.000 0.976 3225 D CA 1.050 55.080 54.000 0.049 0.000 0.831 3225 D CB -0.254 40.563 40.800 0.029 0.000 0.974 3225 D HN 0.360 nan 8.370 nan 0.000 0.469 3226 Q N 0.300 120.142 119.800 0.071 0.000 2.050 3226 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 3226 Q C 2.397 178.425 176.000 0.048 0.000 0.980 3226 Q CA 0.876 56.714 55.803 0.058 0.000 0.840 3226 Q CB -0.021 28.757 28.738 0.066 0.000 0.898 3226 Q HN 0.149 nan 8.270 nan 0.000 0.424 3227 V N 0.908 120.853 119.914 0.052 0.000 2.343 3227 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 3227 V C 2.279 178.394 176.094 0.035 0.000 1.051 3227 V CA 1.448 63.774 62.300 0.044 0.000 1.036 3227 V CB -0.441 31.410 31.823 0.047 0.000 0.654 3227 V HN 0.429 nan 8.190 nan 0.000 0.451 3228 M N -0.310 119.311 119.600 0.034 0.000 2.159 3228 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 3228 M C 2.099 178.412 176.300 0.022 0.000 1.063 3228 M CA 1.715 57.031 55.300 0.027 0.000 1.110 3228 M CB -1.120 31.494 32.600 0.023 0.000 1.374 3228 M HN 0.374 nan 8.290 nan 0.000 0.411 3229 K N 0.084 120.498 120.400 0.024 0.000 2.025 3229 K HA -0.056 4.264 4.320 -0.002 0.000 0.207 3229 K C 2.080 178.692 176.600 0.020 0.000 1.049 3229 K CA 0.978 57.277 56.287 0.020 0.000 0.933 3229 K CB -0.298 32.215 32.500 0.022 0.000 0.714 3229 K HN 0.252 nan 8.250 nan 0.000 0.438 3230 L N 1.059 122.296 121.223 0.023 0.000 2.131 3230 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 3230 L C 1.989 178.871 176.870 0.019 0.000 1.092 3230 L CA 1.439 56.292 54.840 0.022 0.000 0.759 3230 L CB -0.596 41.478 42.059 0.026 0.000 0.903 3230 L HN 0.395 nan 8.230 nan 0.000 0.435 3231 T N -4.357 110.209 114.554 0.019 0.000 3.223 3231 T HA 0.061 4.410 4.350 -0.002 0.000 0.259 3231 T C 0.770 175.479 174.700 0.014 0.000 1.015 3231 T CA -0.236 61.874 62.100 0.017 0.000 0.908 3231 T CB -0.557 68.322 68.868 0.019 0.000 1.054 3231 T HN 0.427 nan 8.240 nan 0.000 0.567 3232 N N 1.036 119.744 118.700 0.013 0.000 2.716 3232 N HA -0.262 4.477 4.740 -0.002 0.000 0.250 3232 N C 1.074 176.590 175.510 0.011 0.000 1.033 3232 N CA 0.454 53.510 53.050 0.011 0.000 0.727 3232 N CB -1.380 37.113 38.487 0.009 0.000 0.950 3232 N HN 1.002 nan 8.380 nan 0.000 0.541 3233 G N -0.375 108.433 108.800 0.013 0.000 2.168 3233 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.263 3233 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.263 3233 G C 0.913 175.821 174.900 0.014 0.000 0.977 3233 G CA 0.824 45.932 45.100 0.013 0.000 0.659 3233 G HN 0.498 nan 8.290 nan 0.000 0.533 3234 K N 0.568 120.977 120.400 0.014 0.000 2.361 3234 K HA 0.378 4.697 4.320 -0.002 0.000 0.196 3234 K C 1.702 178.313 176.600 0.019 0.000 1.039 3234 K CA 1.099 57.395 56.287 0.014 0.000 1.001 3234 K CB -0.283 32.223 32.500 0.012 0.000 0.795 3234 K HN 1.708 nan 8.250 nan 0.000 0.495 3235 G N 1.042 109.855 108.800 0.022 0.000 2.741 3235 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.222 3235 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.222 3235 G C -0.288 174.627 174.900 0.025 0.000 1.364 3235 G CA -0.292 44.825 45.100 0.027 0.000 0.866 3235 G HN 0.273 nan 8.290 nan 0.000 0.555 3236 V N -3.394 116.537 119.914 0.028 0.000 3.046 3236 V HA 0.808 4.927 4.120 -0.002 0.000 0.316 3236 V C 0.871 176.980 176.094 0.025 0.000 1.104 3236 V CA 0.308 62.623 62.300 0.025 0.000 1.006 3236 V CB 1.984 33.822 31.823 0.026 0.000 1.058 3236 V HN 0.703 nan 8.190 nan 0.000 0.440 3237 D N 0.582 120.993 120.400 0.019 0.000 2.149 3237 D HA 0.068 4.707 4.640 -0.002 0.000 0.201 3237 D C 0.521 176.835 176.300 0.023 0.000 0.972 3237 D CA 1.245 55.255 54.000 0.018 0.000 0.835 3237 D CB 0.275 41.080 40.800 0.009 0.000 0.966 3237 D HN 0.466 nan 8.370 nan 0.000 0.476 3238 R N -0.243 120.270 120.500 0.021 0.000 2.774 3238 R HA 0.605 4.944 4.340 -0.002 0.000 0.272 3238 R C -0.974 175.341 176.300 0.025 0.000 1.000 3238 R CA -0.776 55.338 56.100 0.023 0.000 0.906 3238 R CB 2.381 32.688 30.300 0.012 0.000 1.227 3238 R HN -0.227 nan 8.270 nan 0.000 0.468 3239 V N 2.617 122.548 119.914 0.028 0.000 2.686 3239 V HA 0.528 4.647 4.120 -0.002 0.000 0.306 3239 V C -0.295 175.813 176.094 0.024 0.000 1.065 3239 V CA -0.726 61.591 62.300 0.029 0.000 0.894 3239 V CB 2.533 34.378 31.823 0.036 0.000 1.004 3239 V HN 0.560 nan 8.190 nan 0.000 0.424 3240 I N 4.797 125.380 120.570 0.022 0.000 2.355 3240 I HA 0.437 4.606 4.170 -0.002 0.000 0.288 3240 I C -0.244 175.889 176.117 0.026 0.000 0.999 3240 I CA -0.352 60.960 61.300 0.020 0.000 1.163 3240 I CB 1.687 39.695 38.000 0.013 0.000 1.316 3240 I HN 0.479 nan 8.210 nan 0.000 0.454 3241 M N 5.997 125.617 119.600 0.035 0.000 2.135 3241 M HA 0.343 4.822 4.480 -0.002 0.000 0.345 3241 M C 0.534 176.850 176.300 0.028 0.000 1.340 3241 M CA 0.082 55.408 55.300 0.043 0.000 1.162 3241 M CB 1.092 33.742 32.600 0.083 0.000 1.570 3241 M HN 0.744 nan 8.290 nan 0.000 0.454 3242 A N 2.922 125.747 122.820 0.008 0.000 2.635 3242 A HA 0.689 5.008 4.320 -0.002 0.000 0.279 3242 A C 0.438 178.006 177.584 -0.027 0.000 1.122 3242 A CA -0.041 51.993 52.037 -0.006 0.000 0.965 3242 A CB 0.464 19.469 19.000 0.008 0.000 1.221 3242 A HN 0.836 nan 8.150 nan 0.000 0.566 3243 G N -2.245 106.529 108.800 -0.043 0.000 2.489 3243 G HA2 0.657 4.616 3.960 -0.002 0.000 0.291 3243 G HA3 0.657 4.616 3.960 -0.002 0.000 0.291 3243 G C 0.008 174.851 174.900 -0.094 0.000 1.487 3243 G CA 0.269 45.329 45.100 -0.066 0.000 0.795 3243 G HN 1.927 nan 8.290 nan 0.000 0.513 3244 G N -1.451 107.275 108.800 -0.123 0.000 2.685 3244 G HA2 0.493 4.452 3.960 -0.002 0.000 0.387 3244 G HA3 0.493 4.452 3.960 -0.002 0.000 0.387 3244 G C 0.508 175.371 174.900 -0.062 0.000 1.324 3244 G CA 0.301 45.309 45.100 -0.153 0.000 0.878 3244 G HN 2.079 nan 8.290 nan 0.000 0.527 3245 G N -1.531 107.245 108.800 -0.040 0.000 2.537 3245 G HA2 0.669 4.628 3.960 -0.002 0.000 0.297 3245 G HA3 0.669 4.628 3.960 -0.002 0.000 0.297 3245 G C 1.532 176.497 174.900 0.108 0.000 1.310 3245 G CA 0.976 46.096 45.100 0.034 0.000 1.027 3245 G HN 2.117 nan 8.290 nan 0.000 0.505 3246 S N -0.550 115.196 115.700 0.076 0.000 2.469 3246 S HA -0.138 4.331 4.470 -0.002 0.000 0.238 3246 S C 1.718 176.269 174.600 -0.081 0.000 0.998 3246 S CA 1.704 59.855 58.200 -0.082 0.000 0.957 3246 S CB -0.206 62.906 63.200 -0.148 0.000 0.764 3246 S HN 0.716 nan 8.310 nan 0.000 0.514 3247 E N 2.281 122.457 120.200 -0.041 0.000 2.347 3247 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 3247 E C 1.713 178.294 176.600 -0.031 0.000 1.008 3247 E CA 1.335 57.711 56.400 -0.040 0.000 0.852 3247 E CB -1.469 28.213 29.700 -0.029 0.000 0.783 3247 E HN 0.789 nan 8.360 nan 0.000 0.505 3248 T N -0.498 114.046 114.554 -0.018 0.000 2.929 3248 T HA -0.115 4.235 4.350 -0.002 0.000 0.271 3248 T C 1.863 176.558 174.700 -0.009 0.000 1.085 3248 T CA 0.920 63.016 62.100 -0.007 0.000 1.125 3248 T CB -0.312 68.562 68.868 0.010 0.000 0.874 3248 T HN 0.129 nan 8.240 nan 0.000 0.494 3249 L N 1.560 122.758 121.223 -0.040 0.000 2.056 3249 L HA 0.093 4.432 4.340 -0.002 0.000 0.207 3249 L C 2.745 179.579 176.870 -0.060 0.000 1.078 3249 L CA 1.964 56.764 54.840 -0.066 0.000 0.749 3249 L CB -1.201 40.777 42.059 -0.135 0.000 0.901 3249 L HN 0.351 nan 8.230 nan 0.000 0.433 3250 S N -1.117 114.549 115.700 -0.057 0.000 2.368 3250 S HA -0.248 4.221 4.470 -0.002 0.000 0.225 3250 S C 1.933 176.535 174.600 0.003 0.000 1.030 3250 S CA 1.593 59.772 58.200 -0.036 0.000 0.999 3250 S CB -0.249 62.936 63.200 -0.025 0.000 0.844 3250 S HN 0.692 nan 8.310 nan 0.000 0.459 3251 Q N 0.537 120.345 119.800 0.014 0.000 2.096 3251 Q HA -0.064 4.275 4.340 -0.002 0.000 0.204 3251 Q C 2.559 178.581 176.000 0.037 0.000 0.982 3251 Q CA 1.515 57.340 55.803 0.037 0.000 0.850 3251 Q CB -0.450 28.310 28.738 0.037 0.000 0.901 3251 Q HN 0.696 nan 8.270 nan 0.000 0.422 3252 A N 0.612 123.447 122.820 0.025 0.000 1.877 3252 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 3252 A C 2.390 180.002 177.584 0.048 0.000 1.186 3252 A CA 1.502 53.559 52.037 0.033 0.000 0.620 3252 A CB -0.852 18.163 19.000 0.024 0.000 0.822 3252 A HN 0.216 nan 8.150 nan 0.000 0.443 3253 V N 0.256 120.195 119.914 0.040 0.000 2.392 3253 V HA -0.286 3.833 4.120 -0.002 0.000 0.249 3253 V C 2.378 178.528 176.094 0.093 0.000 1.059 3253 V CA 2.403 64.753 62.300 0.084 0.000 1.051 3253 V CB -0.686 31.171 31.823 0.058 0.000 0.658 3253 V HN 0.561 nan 8.190 nan 0.000 0.455 3254 K N 0.148 120.588 120.400 0.067 0.000 2.288 3254 K HA -0.054 4.265 4.320 -0.002 0.000 0.201 3254 K C 1.964 178.599 176.600 0.058 0.000 1.048 3254 K CA 1.579 57.904 56.287 0.063 0.000 0.956 3254 K CB -0.130 32.402 32.500 0.054 0.000 0.746 3254 K HN 0.652 nan 8.250 nan 0.000 0.461 3255 M N -1.391 118.244 119.600 0.057 0.000 2.414 3255 M HA 0.168 4.647 4.480 -0.002 0.000 0.251 3255 M C 0.500 176.830 176.300 0.050 0.000 1.116 3255 M CA 0.138 55.468 55.300 0.051 0.000 1.056 3255 M CB 0.567 33.197 32.600 0.050 0.000 1.388 3255 M HN -0.214 nan 8.290 nan 0.000 0.487 3256 V N 2.830 122.780 119.914 0.060 0.000 2.644 3256 V HA 0.304 4.423 4.120 -0.002 0.000 0.295 3256 V C -0.105 176.025 176.094 0.060 0.000 1.053 3256 V CA -0.691 61.645 62.300 0.060 0.000 0.987 3256 V CB 1.438 33.304 31.823 0.072 0.000 1.006 3256 V HN 0.381 nan 8.190 nan 0.000 0.472 3257 K N 5.715 126.144 120.400 0.048 0.000 2.219 3257 K HA 0.326 4.645 4.320 -0.002 0.000 0.258 3257 K C -2.489 174.138 176.600 0.046 0.000 1.008 3257 K CA -1.270 55.041 56.287 0.040 0.000 0.928 3257 K CB 0.119 32.635 32.500 0.027 0.000 0.983 3257 K HN 0.476 nan 8.250 nan 0.000 0.484 3258 P HA -0.018 nan 4.420 nan 0.000 0.268 3258 P C 0.426 177.748 177.300 0.037 0.000 1.205 3258 P CA 0.689 63.811 63.100 0.037 0.000 0.771 3258 P CB 0.658 32.373 31.700 0.024 0.000 0.858 3259 G N 1.493 110.331 108.800 0.063 0.000 2.176 3259 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.253 3259 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.253 3259 G C 0.658 175.584 174.900 0.044 0.000 0.979 3259 G CA -0.078 45.047 45.100 0.042 0.000 0.641 3259 G HN 0.881 nan 8.290 nan 0.000 0.530 3260 G N -0.678 108.156 108.800 0.056 0.000 2.588 3260 G HA2 0.633 4.592 3.960 -0.002 0.000 0.281 3260 G HA3 0.633 4.592 3.960 -0.002 0.000 0.281 3260 G C -0.175 174.769 174.900 0.073 0.000 1.236 3260 G CA -0.456 44.677 45.100 0.055 0.000 0.969 3260 G HN 0.753 nan 8.290 nan 0.000 0.504 3261 I N -0.269 120.338 120.570 0.062 0.000 2.582 3261 I HA 0.349 4.518 4.170 -0.002 0.000 0.292 3261 I C -0.698 175.455 176.117 0.059 0.000 1.066 3261 I CA -0.529 60.811 61.300 0.067 0.000 1.053 3261 I CB 2.415 40.444 38.000 0.047 0.000 1.241 3261 I HN 0.173 nan 8.210 nan 0.000 0.421 3262 I N 4.138 124.749 120.570 0.068 0.000 2.362 3262 I HA 0.264 4.433 4.170 -0.002 0.000 0.289 3262 I C -0.032 176.108 176.117 0.039 0.000 0.994 3262 I CA -0.262 61.069 61.300 0.052 0.000 1.158 3262 I CB 1.841 39.875 38.000 0.055 0.000 1.315 3262 I HN 0.471 nan 8.210 nan 0.000 0.451 3263 S N 5.612 121.328 115.700 0.027 0.000 2.498 3263 S HA 0.358 4.827 4.470 -0.002 0.000 0.324 3263 S C -0.627 173.989 174.600 0.026 0.000 1.071 3263 S CA -0.655 57.553 58.200 0.013 0.000 1.113 3263 S CB 0.568 63.760 63.200 -0.013 0.000 0.976 3263 S HN 0.641 nan 8.310 nan 0.000 0.462 3264 N N 4.045 122.771 118.700 0.043 0.000 2.419 3264 N HA 0.473 5.212 4.740 -0.002 0.000 0.277 3264 N C 0.441 175.992 175.510 0.069 0.000 1.006 3264 N CA -0.540 52.556 53.050 0.077 0.000 0.923 3264 N CB 0.698 39.262 38.487 0.129 0.000 1.140 3264 N HN 0.720 nan 8.380 nan 0.000 0.488 3265 I N -0.977 119.626 120.570 0.055 0.000 4.225 3265 I HA 0.429 4.598 4.170 -0.002 0.000 0.327 3265 I C -0.133 175.995 176.117 0.019 0.000 1.422 3265 I CA -0.629 60.699 61.300 0.046 0.000 1.150 3265 I CB -0.107 37.920 38.000 0.044 0.000 1.192 3265 I HN 0.270 nan 8.210 nan 0.000 0.440 3266 N N 2.165 120.863 118.700 -0.004 0.000 2.444 3266 N HA 0.058 4.797 4.740 -0.002 0.000 0.271 3266 N C -0.871 174.541 175.510 -0.163 0.000 1.069 3266 N CA -0.274 52.704 53.050 -0.119 0.000 0.965 3266 N CB 0.517 38.870 38.487 -0.223 0.000 1.092 3266 N HN 0.264 nan 8.380 nan 0.000 0.476 3267 Y N 5.376 125.550 120.300 -0.210 0.000 2.585 3267 Y HA 0.191 4.740 4.550 -0.002 0.000 0.354 3267 Y C -0.373 175.461 175.900 -0.110 0.000 1.024 3267 Y CA -0.813 57.230 58.100 -0.095 0.000 1.321 3267 Y CB -0.467 37.980 38.460 -0.021 0.000 1.151 3267 Y HN 0.516 nan 8.280 nan 0.000 0.525 3268 H N 5.213 124.387 119.070 0.175 0.000 3.067 3268 H HA 0.205 4.760 4.556 -0.001 0.000 0.265 3268 H C 0.886 176.143 175.328 -0.117 0.000 1.234 3268 H CA 0.493 56.530 56.048 -0.019 0.000 1.452 3268 H CB 0.521 30.294 29.762 0.018 0.000 1.527 3268 H HN 0.966 nan 8.280 nan 0.000 0.486 3269 G N 1.954 110.551 108.800 -0.339 0.000 3.434 3269 G HA2 0.069 4.028 3.960 -0.002 0.000 0.258 3269 G HA3 0.069 4.028 3.960 -0.002 0.000 0.258 3269 G C 0.352 175.125 174.900 -0.210 0.000 1.128 3269 G CA -0.074 44.820 45.100 -0.344 0.000 0.792 3269 G HN 0.471 nan 8.290 nan 0.000 0.539 3270 S N -1.095 114.524 115.700 -0.134 0.000 2.588 3270 S HA 0.747 5.216 4.470 -0.002 0.000 0.275 3270 S C -0.112 174.462 174.600 -0.043 0.000 1.130 3270 S CA 0.634 58.779 58.200 -0.093 0.000 0.855 3270 S CB 1.331 64.455 63.200 -0.126 0.000 1.116 3270 S HN 1.728 nan 8.310 nan 0.000 0.472 3271 G N 3.064 111.841 108.800 -0.037 0.000 2.730 3271 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.686 3271 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.686 3271 G C -0.361 174.523 174.900 -0.026 0.000 1.343 3271 G CA 0.187 45.268 45.100 -0.031 0.000 0.826 3271 G HN 0.696 nan 8.290 nan 0.000 0.582 3272 D N 0.485 120.867 120.400 -0.029 0.000 2.162 3272 D HA 0.454 5.093 4.640 -0.002 0.000 0.203 3272 D C 1.437 177.715 176.300 -0.036 0.000 0.967 3272 D CA 2.469 56.453 54.000 -0.027 0.000 0.840 3272 D CB 0.212 40.997 40.800 -0.025 0.000 0.972 3272 D HN 1.335 nan 8.370 nan 0.000 0.482 3273 A N -0.889 121.900 122.820 -0.052 0.000 2.601 3273 A HA 0.577 4.896 4.320 -0.002 0.000 0.291 3273 A C -1.933 175.590 177.584 -0.102 0.000 1.075 3273 A CA -0.757 51.236 52.037 -0.073 0.000 0.671 3273 A CB 0.536 19.496 19.000 -0.067 0.000 1.277 3273 A HN 0.008 nan 8.150 nan 0.000 0.417 3274 L N 0.390 121.529 121.223 -0.139 0.000 2.322 3274 L HA 0.692 5.031 4.340 -0.002 0.000 0.279 3274 L C -0.705 176.073 176.870 -0.153 0.000 1.036 3274 L CA -0.296 54.440 54.840 -0.173 0.000 0.807 3274 L CB 1.135 43.041 42.059 -0.255 0.000 1.226 3274 L HN 0.558 nan 8.230 nan 0.000 0.433 3275 L N 3.640 124.780 121.223 -0.139 0.000 2.325 3275 L HA 0.538 4.877 4.340 -0.002 0.000 0.278 3275 L C -0.289 176.479 176.870 -0.170 0.000 1.023 3275 L CA -0.130 54.629 54.840 -0.134 0.000 0.811 3275 L CB 1.288 43.294 42.059 -0.089 0.000 1.249 3275 L HN 0.373 nan 8.230 nan 0.000 0.431 3276 I N 4.483 124.923 120.570 -0.216 0.000 2.362 3276 I HA 0.317 4.486 4.170 -0.002 0.000 0.289 3276 I C -1.954 174.066 176.117 -0.162 0.000 0.994 3276 I CA -1.735 59.384 61.300 -0.301 0.000 1.158 3276 I CB 1.779 39.414 38.000 -0.608 0.000 1.315 3276 I HN 0.442 nan 8.210 nan 0.000 0.451 3277 P HA 0.126 nan 4.420 nan 0.000 0.270 3277 P C 0.428 177.775 177.300 0.078 0.000 1.242 3277 P CA -0.212 62.891 63.100 0.004 0.000 0.768 3277 P CB 1.161 32.874 31.700 0.022 0.000 0.820 3278 R N 2.879 123.427 120.500 0.079 0.000 2.115 3278 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 3278 R C 1.626 178.015 176.300 0.148 0.000 1.133 3278 R CA 2.118 58.299 56.100 0.136 0.000 0.935 3278 R CB -0.675 29.676 30.300 0.086 0.000 0.853 3278 R HN 0.248 nan 8.270 nan 0.000 0.433 3279 V N 0.969 120.939 119.914 0.094 0.000 2.295 3279 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 3279 V C 1.952 178.101 176.094 0.092 0.000 1.049 3279 V CA 2.144 64.489 62.300 0.075 0.000 1.024 3279 V CB -0.539 31.313 31.823 0.048 0.000 0.648 3279 V HN 0.367 nan 8.190 nan 0.000 0.447 3280 E N -1.431 118.834 120.200 0.108 0.000 2.338 3280 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 3280 E C 1.423 178.142 176.600 0.199 0.000 1.007 3280 E CA 0.523 56.995 56.400 0.119 0.000 0.849 3280 E CB -0.217 29.543 29.700 0.100 0.000 0.774 3280 E HN 0.772 nan 8.360 nan 0.000 0.506 3281 W N 0.658 121.956 121.300 -0.002 0.000 3.305 3281 W HA 0.311 4.969 4.660 -0.002 0.000 0.392 3281 W C 0.814 177.326 176.519 -0.012 0.000 1.121 3281 W CA 0.302 57.643 57.345 -0.006 0.000 1.909 3281 W CB -0.142 29.311 29.460 -0.012 0.000 1.065 3281 W HN 0.105 nan 8.180 nan 0.000 0.714 3282 G N 1.118 109.934 108.800 0.027 0.000 2.341 3282 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.292 3282 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.292 3282 G C 0.827 175.674 174.900 -0.087 0.000 1.021 3282 G CA 0.122 45.183 45.100 -0.064 0.000 0.905 3282 G HN 0.617 nan 8.290 nan 0.000 0.508 3283 C N -2.537 116.773 119.300 0.016 0.000 4.297 3283 C HA -0.019 4.440 4.460 -0.002 0.000 0.290 3283 C C 2.400 177.369 174.990 -0.036 0.000 1.444 3283 C CA 1.576 60.614 59.018 0.033 0.000 1.982 3283 C CB -1.658 26.081 27.740 -0.002 0.000 1.276 3283 C HN 2.762 nan 8.230 nan 0.000 0.797 3284 G N -1.607 107.058 108.800 -0.225 0.000 2.141 3284 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.231 3284 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.231 3284 G C 0.115 174.548 174.900 -0.779 0.000 0.984 3284 G CA 0.495 45.141 45.100 -0.757 0.000 0.660 3284 G HN 0.584 nan 8.290 nan 0.000 0.525 3285 M N -0.329 118.930 119.600 -0.569 0.000 2.414 3285 M HA 0.507 4.986 4.480 -0.002 0.000 0.357 3285 M C 1.733 177.776 176.300 -0.429 0.000 1.059 3285 M CA 0.243 55.261 55.300 -0.471 0.000 0.959 3285 M CB 0.369 32.810 32.600 -0.265 0.000 1.522 3285 M HN 0.626 nan 8.290 nan 0.000 0.551 3286 A N -0.870 121.672 122.820 -0.463 0.000 2.278 3286 A HA 0.107 4.426 4.320 -0.002 0.000 0.212 3286 A C 0.211 177.725 177.584 -0.117 0.000 1.213 3286 A CA 0.141 52.040 52.037 -0.231 0.000 0.840 3286 A CB -0.933 17.956 19.000 -0.184 0.000 0.866 3286 A HN 0.714 nan 8.150 nan 0.000 0.489 3287 H N -0.841 118.071 119.070 -0.263 0.000 2.741 3287 H HA -0.149 4.406 4.556 -0.001 0.000 0.305 3287 H C -0.238 175.047 175.328 -0.072 0.000 1.169 3287 H CA 1.278 57.237 56.048 -0.149 0.000 1.144 3287 H CB -1.551 28.159 29.762 -0.087 0.000 1.397 3287 H HN 0.546 nan 8.280 nan 0.000 0.409 3288 K N 1.427 121.819 120.400 -0.014 0.000 2.244 3288 K HA 0.183 4.502 4.320 -0.002 0.000 0.263 3288 K C 0.043 176.831 176.600 0.312 0.000 1.103 3288 K CA -0.252 56.139 56.287 0.172 0.000 0.966 3288 K CB 0.904 33.570 32.500 0.276 0.000 1.429 3288 K HN 0.136 nan 8.250 nan 0.000 0.434 3289 T N 3.140 117.817 114.554 0.204 0.000 2.916 3289 T HA 0.204 4.553 4.350 -0.002 0.000 0.303 3289 T C 0.440 175.246 174.700 0.177 0.000 1.025 3289 T CA 0.115 62.332 62.100 0.195 0.000 1.142 3289 T CB 0.441 69.387 68.868 0.129 0.000 0.947 3289 T HN 0.324 nan 8.240 nan 0.000 0.544 3290 I N 3.518 124.185 120.570 0.161 0.000 2.418 3290 I HA 0.411 4.580 4.170 -0.002 0.000 0.287 3290 I C 0.206 176.361 176.117 0.063 0.000 1.008 3290 I CA -0.719 60.633 61.300 0.087 0.000 1.104 3290 I CB 1.421 39.437 38.000 0.027 0.000 1.264 3290 I HN 0.403 nan 8.210 nan 0.000 0.438 3291 K N 3.917 124.347 120.400 0.051 0.000 2.352 3291 K HA 0.911 5.230 4.320 -0.002 0.000 0.240 3291 K C -0.468 176.158 176.600 0.045 0.000 1.017 3291 K CA -1.133 55.183 56.287 0.048 0.000 0.851 3291 K CB 2.688 35.214 32.500 0.044 0.000 1.261 3291 K HN 0.755 nan 8.250 nan 0.000 0.451 3292 G N -0.123 108.713 108.800 0.059 0.000 2.596 3292 G HA2 0.520 4.479 3.960 -0.002 0.000 0.300 3292 G HA3 0.520 4.479 3.960 -0.002 0.000 0.300 3292 G C -1.242 173.731 174.900 0.121 0.000 1.370 3292 G CA -0.513 44.635 45.100 0.079 0.000 1.170 3292 G HN 0.713 nan 8.290 nan 0.000 0.594 3293 G N 0.292 109.183 108.800 0.152 0.000 2.704 3293 G HA2 0.693 4.652 3.960 -0.002 0.000 0.293 3293 G HA3 0.693 4.652 3.960 -0.002 0.000 0.293 3293 G C -1.077 173.966 174.900 0.238 0.000 1.421 3293 G CA -0.833 44.419 45.100 0.253 0.000 0.870 3293 G HN 1.254 nan 8.290 nan 0.000 0.492 3294 L N 1.579 122.895 121.223 0.156 0.000 2.439 3294 L HA 0.540 4.879 4.340 -0.002 0.000 0.269 3294 L C 1.265 178.091 176.870 -0.074 0.000 1.179 3294 L CA -0.941 53.886 54.840 -0.020 0.000 0.828 3294 L CB 0.441 42.444 42.059 -0.094 0.000 1.106 3294 L HN 0.848 nan 8.230 nan 0.000 0.467 3295 C N 3.528 122.736 119.300 -0.153 0.000 2.679 3295 C HA 0.474 4.933 4.460 -0.002 0.000 0.417 3295 C C -2.072 172.731 174.990 -0.310 0.000 1.302 3295 C CA -1.288 57.584 59.018 -0.244 0.000 1.973 3295 C CB -0.490 27.158 27.740 -0.154 0.000 2.715 3295 C HN 0.765 nan 8.230 nan 0.000 0.628 3296 P HA 0.549 nan 4.420 nan 0.000 0.277 3296 P C 0.362 177.609 177.300 -0.088 0.000 1.240 3296 P CA 0.569 63.537 63.100 -0.221 0.000 0.798 3296 P CB 0.890 32.468 31.700 -0.202 0.000 0.979 3297 G N -0.460 108.339 108.800 -0.001 0.000 3.243 3297 G HA2 0.715 4.674 3.960 -0.002 0.000 0.248 3297 G HA3 0.715 4.674 3.960 -0.002 0.000 0.248 3297 G C -0.405 174.615 174.900 0.201 0.000 1.267 3297 G CA -0.628 44.511 45.100 0.066 0.000 0.906 3297 G HN 0.795 nan 8.290 nan 0.000 0.592 3298 G N -1.378 107.567 108.800 0.242 0.000 2.707 3298 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.686 3298 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.686 3298 G C 0.714 175.699 174.900 0.141 0.000 1.315 3298 G CA 0.597 45.898 45.100 0.335 0.000 0.832 3298 G HN 0.885 nan 8.290 nan 0.000 0.573 3299 R N -0.063 120.475 120.500 0.063 0.000 2.073 3299 R HA -0.055 4.284 4.340 -0.002 0.000 0.234 3299 R C 2.755 179.065 176.300 0.017 0.000 1.134 3299 R CA 2.243 58.367 56.100 0.041 0.000 0.952 3299 R CB -0.360 29.963 30.300 0.038 0.000 0.850 3299 R HN 0.705 nan 8.270 nan 0.000 0.433 3300 L N 1.252 122.449 121.223 -0.043 0.000 2.012 3300 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 3300 L C 2.503 179.382 176.870 0.016 0.000 1.073 3300 L CA 1.985 56.807 54.840 -0.029 0.000 0.748 3300 L CB -0.674 41.340 42.059 -0.074 0.000 0.891 3300 L HN 0.137 nan 8.230 nan 0.000 0.431 3301 R N 0.074 120.595 120.500 0.035 0.000 2.073 3301 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 3301 R C 2.161 178.483 176.300 0.036 0.000 1.134 3301 R CA 1.911 58.038 56.100 0.044 0.000 0.952 3301 R CB -1.092 29.240 30.300 0.053 0.000 0.850 3301 R HN 0.463 nan 8.270 nan 0.000 0.433 3302 A N 0.715 123.558 122.820 0.039 0.000 1.908 3302 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 3302 A C 2.035 179.639 177.584 0.033 0.000 1.181 3302 A CA 1.847 53.903 52.037 0.031 0.000 0.627 3302 A CB -0.575 18.451 19.000 0.043 0.000 0.818 3302 A HN 0.582 nan 8.150 nan 0.000 0.445 3303 E N -0.623 119.603 120.200 0.044 0.000 2.106 3303 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 3303 E C 2.350 178.978 176.600 0.046 0.000 0.984 3303 E CA 1.016 57.443 56.400 0.046 0.000 0.806 3303 E CB -0.177 29.552 29.700 0.048 0.000 0.750 3303 E HN 0.546 nan 8.360 nan 0.000 0.458 3304 R N 0.503 121.033 120.500 0.050 0.000 2.066 3304 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 3304 R C 2.500 178.847 176.300 0.077 0.000 1.131 3304 R CA 0.975 57.117 56.100 0.070 0.000 0.955 3304 R CB -0.261 30.081 30.300 0.070 0.000 0.851 3304 R HN 0.160 nan 8.270 nan 0.000 0.432 3305 L N 0.146 121.398 121.223 0.049 0.000 2.093 3305 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 3305 L C 2.801 179.677 176.870 0.009 0.000 1.085 3305 L CA 1.098 55.949 54.840 0.019 0.000 0.755 3305 L CB -0.491 41.532 42.059 -0.059 0.000 0.904 3305 L HN 0.199 nan 8.230 nan 0.000 0.435 3306 R N 0.607 121.111 120.500 0.006 0.000 2.083 3306 R HA -0.204 4.135 4.340 -0.002 0.000 0.237 3306 R C 1.756 178.049 176.300 -0.012 0.000 1.137 3306 R CA 2.177 58.274 56.100 -0.005 0.000 0.951 3306 R CB -0.248 30.053 30.300 0.002 0.000 0.851 3306 R HN 0.311 nan 8.270 nan 0.000 0.434 3307 D N 0.340 120.747 120.400 0.013 0.000 2.178 3307 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 3307 D C 1.989 178.344 176.300 0.092 0.000 0.980 3307 D CA 1.291 55.290 54.000 -0.002 0.000 0.842 3307 D CB -0.161 40.706 40.800 0.112 0.000 0.948 3307 D HN 0.362 nan 8.370 nan 0.000 0.472 3308 M N 0.056 119.744 119.600 0.146 0.000 2.117 3308 M HA -0.139 4.340 4.480 -0.002 0.000 0.262 3308 M C 2.246 178.633 176.300 0.146 0.000 1.065 3308 M CA 0.900 56.320 55.300 0.200 0.000 1.114 3308 M CB -0.042 32.678 32.600 0.201 0.000 1.361 3308 M HN -0.093 nan 8.290 nan 0.000 0.408 3309 V N -0.484 119.471 119.914 0.068 0.000 2.295 3309 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 3309 V C 2.313 178.413 176.094 0.010 0.000 1.049 3309 V CA 1.527 63.854 62.300 0.045 0.000 1.024 3309 V CB -0.625 31.204 31.823 0.010 0.000 0.648 3309 V HN 0.267 nan 8.190 nan 0.000 0.447 3310 V N -1.100 118.765 119.914 -0.082 0.000 2.380 3310 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 3310 V C 2.002 177.977 176.094 -0.197 0.000 1.063 3310 V CA 1.921 64.103 62.300 -0.197 0.000 1.055 3310 V CB -0.753 30.843 31.823 -0.378 0.000 0.657 3310 V HN 0.610 nan 8.190 nan 0.000 0.455 3311 Y N 0.048 120.376 120.300 0.047 0.000 2.462 3311 Y HA 0.216 4.765 4.550 -0.002 0.000 0.293 3311 Y C 1.190 177.123 175.900 0.054 0.000 1.195 3311 Y CA -0.592 57.535 58.100 0.046 0.000 1.276 3311 Y CB -1.416 37.069 38.460 0.043 0.000 1.082 3311 Y HN 0.442 nan 8.280 nan 0.000 0.514 3312 N N -0.533 118.266 118.700 0.165 0.000 2.735 3312 N HA -0.229 4.510 4.740 -0.002 0.000 0.248 3312 N C 0.822 176.423 175.510 0.152 0.000 1.083 3312 N CA 0.315 53.452 53.050 0.144 0.000 0.703 3312 N CB -0.402 38.160 38.487 0.125 0.000 1.005 3312 N HN 0.136 nan 8.380 nan 0.000 0.550 3313 R N -0.228 120.374 120.500 0.170 0.000 2.148 3313 R HA 0.190 4.529 4.340 -0.002 0.000 0.223 3313 R C 0.655 177.056 176.300 0.168 0.000 1.088 3313 R CA 0.644 56.837 56.100 0.154 0.000 0.985 3313 R CB 0.100 30.503 30.300 0.173 0.000 0.880 3313 R HN 0.307 nan 8.270 nan 0.000 0.451 3314 V N 1.059 121.092 119.914 0.199 0.000 2.851 3314 V HA 0.221 4.340 4.120 -0.002 0.000 0.307 3314 V C -1.831 174.417 176.094 0.257 0.000 1.129 3314 V CA -1.095 61.353 62.300 0.246 0.000 0.932 3314 V CB 2.544 34.536 31.823 0.282 0.000 1.024 3314 V HN -0.013 nan 8.190 nan 0.000 0.426 3315 D N 5.294 125.925 120.400 0.384 0.000 2.428 3315 D HA 0.311 4.950 4.640 -0.002 0.000 0.221 3315 D C 0.938 177.486 176.300 0.413 0.000 1.123 3315 D CA -0.132 54.086 54.000 0.363 0.000 0.869 3315 D CB 1.207 42.267 40.800 0.433 0.000 1.032 3315 D HN 0.558 nan 8.370 nan 0.000 0.506 3316 L N 2.557 123.923 121.223 0.239 0.000 2.478 3316 L HA -0.087 4.252 4.340 -0.002 0.000 0.223 3316 L C 2.333 179.297 176.870 0.156 0.000 1.140 3316 L CA 0.467 55.421 54.840 0.191 0.000 0.842 3316 L CB -0.363 41.736 42.059 0.068 0.000 0.953 3316 L HN 0.361 nan 8.230 nan 0.000 0.452 3317 S N -0.318 115.451 115.700 0.114 0.000 2.419 3317 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 3317 S C 1.830 176.444 174.600 0.023 0.000 1.019 3317 S CA 0.714 58.939 58.200 0.042 0.000 0.982 3317 S CB -0.201 63.001 63.200 0.002 0.000 0.789 3317 S HN 0.314 nan 8.310 nan 0.000 0.490 3318 K N 1.416 121.845 120.400 0.048 0.000 2.442 3318 K HA 0.219 4.538 4.320 -0.002 0.000 0.198 3318 K C 1.791 178.452 176.600 0.101 0.000 1.042 3318 K CA 0.473 56.753 56.287 -0.012 0.000 0.958 3318 K CB -0.651 31.746 32.500 -0.172 0.000 0.766 3318 K HN 0.489 nan 8.250 nan 0.000 0.474 3319 L N 0.546 121.864 121.223 0.159 0.000 2.270 3319 L HA 0.013 4.352 4.340 -0.002 0.000 0.210 3319 L C 0.508 177.414 176.870 0.060 0.000 1.104 3319 L CA 0.137 55.053 54.840 0.126 0.000 0.804 3319 L CB 0.042 42.164 42.059 0.105 0.000 0.937 3319 L HN -0.231 nan 8.230 nan 0.000 0.450 3320 V N 0.637 120.573 119.914 0.037 0.000 2.356 3320 V HA 0.052 4.171 4.120 -0.002 0.000 0.258 3320 V C 1.277 177.379 176.094 0.013 0.000 1.065 3320 V CA 0.401 62.709 62.300 0.013 0.000 0.935 3320 V CB 0.555 32.372 31.823 -0.011 0.000 1.061 3320 V HN 0.369 nan 8.190 nan 0.000 0.484 3321 T N 0.214 114.806 114.554 0.065 0.000 3.014 3321 T HA 0.177 4.526 4.350 -0.002 0.000 0.250 3321 T C 0.435 175.166 174.700 0.052 0.000 1.060 3321 T CA 0.274 62.429 62.100 0.092 0.000 1.040 3321 T CB 0.030 69.018 68.868 0.200 0.000 0.971 3321 T HN 0.584 nan 8.240 nan 0.000 0.497 3322 H N 0.157 119.131 119.070 -0.160 0.000 2.609 3322 H HA 0.731 5.286 4.556 -0.001 0.000 0.344 3322 H C -1.287 173.798 175.328 -0.405 0.000 1.040 3322 H CA -0.866 55.000 56.048 -0.304 0.000 1.216 3322 H CB 1.976 31.542 29.762 -0.327 0.000 1.529 3322 H HN 0.043 nan 8.280 nan 0.000 0.519 3323 V N 4.582 124.256 119.914 -0.400 0.000 2.483 3323 V HA 0.341 4.460 4.120 -0.002 0.000 0.297 3323 V C -0.980 174.865 176.094 -0.416 0.000 1.027 3323 V CA -0.825 61.260 62.300 -0.358 0.000 0.855 3323 V CB 0.635 32.344 31.823 -0.191 0.000 0.995 3323 V HN 0.621 nan 8.190 nan 0.000 0.424 3324 Y N 2.219 122.433 120.300 -0.143 0.000 2.631 3324 Y HA 0.718 5.267 4.550 -0.002 0.000 0.328 3324 Y C -0.012 175.623 175.900 -0.442 0.000 1.118 3324 Y CA -1.231 56.786 58.100 -0.139 0.000 1.206 3324 Y CB 1.549 39.960 38.460 -0.081 0.000 1.337 3324 Y HN 0.649 nan 8.280 nan 0.000 0.515 3325 H N -0.275 118.654 119.070 -0.236 0.000 2.761 3325 H HA 0.612 5.167 4.556 -0.002 0.000 0.263 3325 H C -0.520 174.588 175.328 -0.366 0.000 1.292 3325 H CA -0.910 55.010 56.048 -0.214 0.000 1.540 3325 H CB 1.054 30.753 29.762 -0.104 0.000 1.569 3325 H HN 0.856 nan 8.280 nan 0.000 0.510 3326 G N 0.918 109.597 108.800 -0.203 0.000 2.046 3326 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.245 3326 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.245 3326 G C -0.152 174.853 174.900 0.174 0.000 1.723 3326 G CA -0.952 44.146 45.100 -0.004 0.000 0.909 3326 G HN 0.431 nan 8.290 nan 0.000 0.737 3327 F N 1.799 121.796 119.950 0.079 0.000 2.271 3327 F HA -0.096 4.430 4.527 -0.002 0.000 0.302 3327 F C 1.744 177.658 175.800 0.190 0.000 1.063 3327 F CA 2.247 60.318 58.000 0.117 0.000 1.362 3327 F CB 0.338 39.391 39.000 0.087 0.000 1.060 3327 F HN 0.468 nan 8.300 nan 0.000 0.521 3328 D N -1.771 118.789 120.400 0.267 0.000 2.347 3328 D HA -0.076 4.563 4.640 -0.002 0.000 0.215 3328 D C 1.514 177.852 176.300 0.063 0.000 0.976 3328 D CA 0.807 54.871 54.000 0.106 0.000 0.884 3328 D CB -0.159 40.645 40.800 0.007 0.000 0.915 3328 D HN 0.381 nan 8.370 nan 0.000 0.526 3329 H N -0.480 118.518 119.070 -0.120 0.000 2.535 3329 H HA 0.183 4.738 4.556 -0.002 0.000 0.273 3329 H C 1.846 176.942 175.328 -0.386 0.000 0.983 3329 H CA 0.156 56.038 56.048 -0.277 0.000 1.238 3329 H CB -0.038 29.541 29.762 -0.306 0.000 1.412 3329 H HN 0.138 nan 8.280 nan 0.000 0.562 3330 I N 0.707 121.099 120.570 -0.295 0.000 2.113 3330 I HA -0.394 3.775 4.170 -0.002 0.000 0.242 3330 I C 2.549 178.117 176.117 -0.914 0.000 1.057 3330 I CA 2.040 62.928 61.300 -0.686 0.000 1.314 3330 I CB -0.280 37.127 38.000 -0.988 0.000 1.022 3330 I HN 0.403 nan 8.210 nan 0.000 0.408 3331 E N 1.050 120.672 120.200 -0.964 0.000 2.049 3331 E HA -0.331 4.018 4.350 -0.002 0.000 0.198 3331 E C 2.154 178.393 176.600 -0.602 0.000 1.007 3331 E CA 1.983 57.672 56.400 -1.186 0.000 0.809 3331 E CB -0.176 29.163 29.700 -0.601 0.000 0.749 3331 E HN 0.507 nan 8.360 nan 0.000 0.450 3332 E N -0.127 119.824 120.200 -0.414 0.000 2.085 3332 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 3332 E C 1.979 178.406 176.600 -0.287 0.000 0.994 3332 E CA 1.076 57.279 56.400 -0.328 0.000 0.801 3332 E CB -0.205 29.245 29.700 -0.416 0.000 0.743 3332 E HN 0.368 nan 8.360 nan 0.000 0.453 3333 A N 1.385 124.014 122.820 -0.318 0.000 1.851 3333 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 3333 A C 2.196 179.701 177.584 -0.132 0.000 1.195 3333 A CA 1.650 53.615 52.037 -0.121 0.000 0.622 3333 A CB -0.947 18.011 19.000 -0.070 0.000 0.831 3333 A HN 0.411 nan 8.150 nan 0.000 0.444 3334 L N -0.132 120.946 121.223 -0.242 0.000 2.129 3334 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 3334 L C 2.134 178.961 176.870 -0.073 0.000 1.087 3334 L CA 1.652 56.412 54.840 -0.133 0.000 0.757 3334 L CB -0.493 41.464 42.059 -0.170 0.000 0.896 3334 L HN 0.427 nan 8.230 nan 0.000 0.434 3335 L N -1.533 119.625 121.223 -0.108 0.000 2.275 3335 L HA -0.191 4.148 4.340 -0.002 0.000 0.215 3335 L C 2.390 179.211 176.870 -0.083 0.000 1.119 3335 L CA 0.732 55.522 54.840 -0.084 0.000 0.790 3335 L CB -0.454 41.556 42.059 -0.082 0.000 0.919 3335 L HN 0.327 nan 8.230 nan 0.000 0.443 3336 L N -0.962 120.216 121.223 -0.074 0.000 2.141 3336 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 3336 L C 2.289 179.110 176.870 -0.082 0.000 1.094 3336 L CA 0.731 55.526 54.840 -0.075 0.000 0.763 3336 L CB -0.256 41.752 42.059 -0.085 0.000 0.908 3336 L HN 0.322 nan 8.230 nan 0.000 0.437 3337 M N -0.586 118.974 119.600 -0.067 0.000 2.659 3337 M HA -0.091 4.389 4.480 -0.002 0.000 0.243 3337 M C 1.811 178.077 176.300 -0.057 0.000 1.111 3337 M CA 1.143 56.411 55.300 -0.053 0.000 1.070 3337 M CB -0.729 31.855 32.600 -0.026 0.000 1.525 3337 M HN 0.231 nan 8.290 nan 0.000 0.517 3338 K N 0.397 120.744 120.400 -0.088 0.000 2.216 3338 K HA -0.028 4.291 4.320 -0.002 0.000 0.207 3338 K C 1.197 177.726 176.600 -0.118 0.000 1.041 3338 K CA 0.592 56.793 56.287 -0.143 0.000 0.966 3338 K CB 0.488 32.830 32.500 -0.263 0.000 0.955 3338 K HN 0.080 nan 8.250 nan 0.000 0.468 3339 D N 1.259 121.598 120.400 -0.102 0.000 2.120 3339 D HA -0.065 4.574 4.640 -0.002 0.000 0.202 3339 D C -0.410 175.860 176.300 -0.050 0.000 0.972 3339 D CA 0.755 54.712 54.000 -0.072 0.000 0.837 3339 D CB 0.125 40.889 40.800 -0.060 0.000 0.989 3339 D HN 0.132 nan 8.370 nan 0.000 0.469 3340 K N 1.590 121.958 120.400 -0.055 0.000 5.910 3340 K HA -0.097 4.222 4.320 -0.002 0.000 0.496 3340 K C -2.487 174.096 176.600 -0.029 0.000 1.222 3340 K CA -0.068 56.189 56.287 -0.050 0.000 1.422 3340 K CB -1.050 31.427 32.500 -0.037 0.000 1.780 3340 K HN 0.262 nan 8.250 nan 0.000 0.384 3341 P HA 0.059 nan 4.420 nan 0.000 0.272 3341 P C 0.023 177.331 177.300 0.013 0.000 1.240 3341 P CA -0.261 62.842 63.100 0.005 0.000 0.791 3341 P CB 0.676 32.395 31.700 0.032 0.000 0.978 3342 K N 0.453 120.868 120.400 0.025 0.000 2.551 3342 K HA -0.017 4.302 4.320 -0.002 0.000 0.192 3342 K C 0.853 177.478 176.600 0.042 0.000 1.027 3342 K CA 0.740 57.044 56.287 0.029 0.000 1.059 3342 K CB -0.433 32.081 32.500 0.024 0.000 0.831 3342 K HN 0.500 nan 8.250 nan 0.000 0.508 3343 D N -0.612 119.827 120.400 0.066 0.000 2.513 3343 D HA 0.026 4.665 4.640 -0.002 0.000 0.222 3343 D C -0.194 176.205 176.300 0.166 0.000 1.210 3343 D CA -0.383 53.673 54.000 0.094 0.000 0.825 3343 D CB -0.055 40.799 40.800 0.089 0.000 1.037 3343 D HN 0.046 nan 8.370 nan 0.000 0.506 3344 L N 0.010 121.289 121.223 0.094 0.000 2.334 3344 L HA 0.512 4.851 4.340 -0.002 0.000 0.276 3344 L C -0.107 176.756 176.870 -0.011 0.000 1.014 3344 L CA -0.586 54.257 54.840 0.005 0.000 0.815 3344 L CB 1.916 43.793 42.059 -0.304 0.000 1.268 3344 L HN -0.134 nan 8.230 nan 0.000 0.428 3345 I N 1.091 121.664 120.570 0.005 0.000 3.632 3345 I HA 0.305 4.474 4.170 -0.002 0.000 0.246 3345 I C 0.098 176.204 176.117 -0.018 0.000 1.125 3345 I CA -0.249 61.059 61.300 0.013 0.000 1.519 3345 I CB 0.207 38.238 38.000 0.053 0.000 1.555 3345 I HN 0.435 nan 8.210 nan 0.000 0.452 3346 K N 1.301 121.694 120.400 -0.011 0.000 2.502 3346 K HA 0.727 5.046 4.320 -0.002 0.000 0.257 3346 K C -1.378 175.205 176.600 -0.029 0.000 0.938 3346 K CA -0.485 55.784 56.287 -0.030 0.000 0.819 3346 K CB 2.771 35.261 32.500 -0.017 0.000 1.333 3346 K HN 0.138 nan 8.250 nan 0.000 0.434 3347 A N 1.334 124.132 122.820 -0.037 0.000 2.350 3347 A HA 0.743 5.062 4.320 -0.002 0.000 0.324 3347 A C -0.994 176.584 177.584 -0.009 0.000 1.118 3347 A CA -0.668 51.356 52.037 -0.021 0.000 0.783 3347 A CB 1.281 20.292 19.000 0.018 0.000 1.236 3347 A HN 0.285 nan 8.150 nan 0.000 0.457 3348 V N 2.413 122.303 119.914 -0.040 0.000 2.483 3348 V HA 0.386 4.505 4.120 -0.002 0.000 0.297 3348 V C -0.605 175.467 176.094 -0.036 0.000 1.027 3348 V CA -0.494 61.785 62.300 -0.035 0.000 0.855 3348 V CB 1.717 33.503 31.823 -0.063 0.000 0.995 3348 V HN 0.652 nan 8.190 nan 0.000 0.424 3349 V N 6.655 126.577 119.914 0.014 0.000 2.333 3349 V HA 0.449 4.568 4.120 -0.002 0.000 0.274 3349 V C 0.110 176.178 176.094 -0.044 0.000 1.028 3349 V CA -0.307 61.999 62.300 0.010 0.000 0.851 3349 V CB 1.245 33.088 31.823 0.033 0.000 1.000 3349 V HN 0.649 nan 8.190 nan 0.000 0.456 3350 I N 5.935 126.418 120.570 -0.146 0.000 2.428 3350 I HA 0.358 4.527 4.170 -0.002 0.000 0.289 3350 I C 0.102 176.212 176.117 -0.013 0.000 1.019 3350 I CA -0.124 61.116 61.300 -0.100 0.000 1.351 3350 I CB 1.110 38.991 38.000 -0.197 0.000 1.412 3350 I HN 0.403 nan 8.210 nan 0.000 0.513 3351 L N 0.000 121.261 121.223 0.063 0.000 2.949 3351 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 3351 L CA 0.000 54.909 54.840 0.116 0.000 0.813 3351 L CB 0.000 42.170 42.059 0.185 0.000 0.961 3351 L HN 0.000 nan 8.230 nan 0.000 0.502