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 2hv7_1_B DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.327 175.510 -0.305 0.000 1.280 22 N CA 0.000 52.863 53.050 -0.312 0.000 0.885 22 N CB 0.000 38.302 38.487 -0.308 0.000 1.341 23 F N 1.604 121.581 119.950 0.045 0.000 2.396 23 F HA 0.555 5.080 4.527 -0.002 0.000 0.343 23 F C 0.680 176.507 175.800 0.045 0.000 1.104 23 F CA -0.667 57.361 58.000 0.048 0.000 1.161 23 F CB 0.634 39.657 39.000 0.038 0.000 1.146 23 F HN -0.094 nan 8.300 nan 0.000 0.522 24 I N 1.839 122.545 120.570 0.226 0.000 2.569 24 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 24 I C -0.714 175.476 176.117 0.122 0.000 1.088 24 I CA -0.966 60.421 61.300 0.144 0.000 1.047 24 I CB 1.230 39.294 38.000 0.107 0.000 1.237 24 I HN 0.278 nan 8.210 nan 0.000 0.421 25 I N 6.474 127.091 120.570 0.077 0.000 2.919 25 I HA 0.014 4.184 4.170 -0.001 0.000 0.299 25 I C -1.790 174.336 176.117 0.014 0.000 1.221 25 I CA -0.464 60.852 61.300 0.027 0.000 1.424 25 I CB -0.345 37.661 38.000 0.010 0.000 1.358 25 I HN 0.502 nan 8.210 nan 0.000 0.551 26 P HA 0.239 nan 4.420 nan 0.000 0.275 26 P C -0.878 176.391 177.300 -0.052 0.000 1.227 26 P CA -0.375 62.690 63.100 -0.060 0.000 0.781 26 P CB 0.911 32.441 31.700 -0.283 0.000 0.906 27 K N 0.763 121.200 120.400 0.062 0.000 2.433 27 K HA 0.519 4.838 4.320 -0.001 0.000 0.252 27 K C -0.527 176.184 176.600 0.185 0.000 1.015 27 K CA -1.288 55.054 56.287 0.093 0.000 0.860 27 K CB 1.728 34.293 32.500 0.108 0.000 1.359 27 K HN 0.075 nan 8.250 nan 0.000 0.452 28 K N 0.612 121.113 120.400 0.167 0.000 2.448 28 K HA -0.017 4.303 4.320 -0.001 0.000 0.278 28 K C -0.271 176.435 176.600 0.178 0.000 1.009 28 K CA 0.306 56.702 56.287 0.182 0.000 0.995 28 K CB 0.470 33.081 32.500 0.184 0.000 0.917 28 K HN 0.641 nan 8.250 nan 0.000 0.481 29 E N 3.239 123.456 120.200 0.028 0.000 2.702 29 E HA 0.113 4.463 4.350 -0.001 0.000 0.225 29 E C -0.380 175.892 176.600 -0.548 0.000 0.942 29 E CA 0.040 56.309 56.400 -0.219 0.000 1.210 29 E CB 0.644 30.193 29.700 -0.253 0.000 1.143 29 E HN 0.522 nan 8.360 nan 0.000 0.544 30 I N 2.712 122.958 120.570 -0.541 0.000 2.337 30 I HA 0.209 4.378 4.170 -0.001 0.000 0.285 30 I C 0.891 176.820 176.117 -0.314 0.000 1.041 30 I CA -0.283 60.807 61.300 -0.350 0.000 1.199 30 I CB 0.436 38.305 38.000 -0.218 0.000 1.370 30 I HN -0.018 nan 8.210 nan 0.000 0.470 31 H N 2.972 122.149 119.070 0.178 0.000 2.426 31 H HA 0.193 4.748 4.556 -0.002 0.000 0.286 31 H C 0.870 176.275 175.328 0.129 0.000 0.990 31 H CA 0.512 56.675 56.048 0.191 0.000 1.237 31 H CB 0.688 30.498 29.762 0.081 0.000 1.466 31 H HN 0.497 nan 8.280 nan 0.000 0.525 32 T N -0.919 113.705 114.554 0.117 0.000 2.910 32 T HA 0.353 4.703 4.350 -0.001 0.000 0.287 32 T C 1.689 176.333 174.700 -0.093 0.000 1.050 32 T CA -0.099 61.953 62.100 -0.079 0.000 1.011 32 T CB 1.781 70.630 68.868 -0.031 0.000 1.195 32 T HN -0.077 nan 8.240 nan 0.000 0.540 33 V N -0.915 118.909 119.914 -0.151 0.000 2.250 33 V HA -0.140 3.979 4.120 -0.001 0.000 0.253 33 V C -0.235 175.847 176.094 -0.021 0.000 1.065 33 V CA 1.871 64.121 62.300 -0.084 0.000 1.039 33 V CB -2.692 29.083 31.823 -0.081 0.000 0.647 33 V HN 0.813 nan 8.190 nan 0.000 0.446 34 P HA -0.129 nan 4.420 nan 0.000 0.218 34 P C 1.003 178.306 177.300 0.005 0.000 1.149 34 P CA 1.917 65.013 63.100 -0.007 0.000 0.817 34 P CB -0.140 31.555 31.700 -0.007 0.000 0.785 35 D N -0.394 120.015 120.400 0.014 0.000 2.116 35 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 35 D C 2.121 178.454 176.300 0.055 0.000 0.998 35 D CA 1.125 55.130 54.000 0.009 0.000 0.836 35 D CB -0.692 40.100 40.800 -0.013 0.000 0.951 35 D HN 0.034 nan 8.370 nan 0.000 0.449 36 M N 0.332 119.991 119.600 0.098 0.000 2.108 36 M HA -0.118 4.361 4.480 -0.001 0.000 0.257 36 M C 2.369 178.750 176.300 0.136 0.000 1.071 36 M CA 1.621 57.034 55.300 0.189 0.000 1.093 36 M CB -1.523 31.170 32.600 0.156 0.000 1.345 36 M HN 0.110 nan 8.290 nan 0.000 0.403 37 G N -0.179 108.640 108.800 0.032 0.000 2.402 37 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 37 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 37 G C 1.775 176.641 174.900 -0.057 0.000 1.162 37 G CA 0.674 45.751 45.100 -0.038 0.000 0.777 37 G HN 0.421 nan 8.290 nan 0.000 0.539 38 K N -0.445 119.944 120.400 -0.020 0.000 2.059 38 K HA -0.167 4.152 4.320 -0.001 0.000 0.212 38 K C 2.146 178.725 176.600 -0.034 0.000 1.050 38 K CA 1.576 57.843 56.287 -0.035 0.000 0.927 38 K CB -0.344 32.129 32.500 -0.045 0.000 0.714 38 K HN 0.640 nan 8.250 nan 0.000 0.447 39 W N 1.890 123.071 121.300 -0.198 0.000 2.467 39 W HA -0.134 4.525 4.660 -0.001 0.000 0.275 39 W C 0.900 177.282 176.519 -0.228 0.000 1.239 39 W CA 0.751 57.979 57.345 -0.195 0.000 1.266 39 W CB 0.039 29.416 29.460 -0.138 0.000 1.112 39 W HN -0.115 nan 8.180 nan 0.000 0.576 40 K N 0.991 120.991 120.400 -0.666 0.000 2.097 40 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 40 K C 2.091 178.336 176.600 -0.591 0.000 1.050 40 K CA 1.378 57.052 56.287 -1.020 0.000 0.938 40 K CB -0.708 31.395 32.500 -0.661 0.000 0.718 40 K HN 0.091 nan 8.250 nan 0.000 0.442 41 R N 1.111 121.438 120.500 -0.288 0.000 2.323 41 R HA 0.056 4.395 4.340 -0.001 0.000 0.198 41 R C 0.391 176.655 176.300 -0.060 0.000 0.988 41 R CA 0.221 56.241 56.100 -0.133 0.000 1.041 41 R CB -0.079 30.174 30.300 -0.079 0.000 0.926 41 R HN 0.203 nan 8.270 nan 0.000 0.476 42 S N -0.582 115.077 115.700 -0.069 0.000 2.617 42 S HA 0.026 4.495 4.470 -0.001 0.000 0.269 42 S C 1.008 175.640 174.600 0.053 0.000 1.292 42 S CA -0.736 57.468 58.200 0.008 0.000 1.010 42 S CB 2.080 65.317 63.200 0.062 0.000 0.944 42 S HN 0.006 nan 8.310 nan 0.000 0.536 43 Q N 2.180 122.000 119.800 0.032 0.000 2.061 43 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 43 Q C 2.311 178.369 176.000 0.096 0.000 0.984 43 Q CA 2.500 58.333 55.803 0.051 0.000 0.846 43 Q CB -1.239 27.502 28.738 0.005 0.000 0.902 43 Q HN 0.988 nan 8.270 nan 0.000 0.421 44 A N -0.454 122.466 122.820 0.167 0.000 1.915 44 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 44 A C 2.083 179.791 177.584 0.207 0.000 1.198 44 A CA 1.968 54.182 52.037 0.294 0.000 0.647 44 A CB -1.344 18.009 19.000 0.589 0.000 0.825 44 A HN 0.663 nan 8.150 nan 0.000 0.456 45 Y N 0.251 120.517 120.300 -0.058 0.000 2.109 45 Y HA -0.037 4.512 4.550 -0.002 0.000 0.285 45 Y C 2.735 178.561 175.900 -0.122 0.000 1.131 45 Y CA 1.555 59.425 58.100 -0.383 0.000 1.121 45 Y CB -0.691 37.256 38.460 -0.856 0.000 0.987 45 Y HN 0.307 nan 8.280 nan 0.000 0.495 46 A N 0.039 122.840 122.820 -0.032 0.000 1.940 46 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 46 A C 1.894 179.448 177.584 -0.050 0.000 1.176 46 A CA 2.098 54.105 52.037 -0.049 0.000 0.631 46 A CB -0.826 18.200 19.000 0.044 0.000 0.814 46 A HN 0.577 nan 8.150 nan 0.000 0.446 47 D N -2.034 118.374 120.400 0.013 0.000 2.149 47 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 47 D C 1.666 178.006 176.300 0.068 0.000 0.972 47 D CA 1.312 55.340 54.000 0.046 0.000 0.835 47 D CB -0.355 40.486 40.800 0.068 0.000 0.966 47 D HN 0.611 nan 8.370 nan 0.000 0.476 48 Y N 0.892 121.159 120.300 -0.055 0.000 2.133 48 Y HA -0.158 4.391 4.550 -0.002 0.000 0.287 48 Y C 2.210 178.136 175.900 0.043 0.000 1.134 48 Y CA 1.053 59.163 58.100 0.018 0.000 1.133 48 Y CB -0.333 38.142 38.460 0.026 0.000 0.987 48 Y HN -0.143 nan 8.280 nan 0.000 0.502 49 I N 0.716 121.228 120.570 -0.096 0.000 2.286 49 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 49 I C 2.452 178.521 176.117 -0.081 0.000 1.115 49 I CA 1.780 62.995 61.300 -0.142 0.000 1.392 49 I CB -1.135 36.668 38.000 -0.328 0.000 1.065 49 I HN 0.344 nan 8.210 nan 0.000 0.418 50 G N -0.021 108.743 108.800 -0.060 0.000 2.476 50 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.218 50 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.218 50 G C 1.742 176.646 174.900 0.006 0.000 1.164 50 G CA 1.145 46.236 45.100 -0.015 0.000 0.768 50 G HN 0.487 nan 8.290 nan 0.000 0.560 51 F N 1.005 120.871 119.950 -0.140 0.000 2.146 51 F HA 0.011 4.538 4.527 0.000 0.000 0.298 51 F C 2.350 178.072 175.800 -0.130 0.000 1.096 51 F CA 0.835 58.741 58.000 -0.156 0.000 1.275 51 F CB 0.005 38.890 39.000 -0.192 0.000 1.008 51 F HN 0.006 nan 8.300 nan 0.000 0.480 52 I N 0.625 121.108 120.570 -0.144 0.000 2.163 52 I HA -0.265 3.905 4.170 -0.001 0.000 0.240 52 I C 2.518 178.649 176.117 0.023 0.000 1.081 52 I CA 1.352 62.611 61.300 -0.067 0.000 1.353 52 I CB -1.460 36.495 38.000 -0.075 0.000 1.054 52 I HN 0.249 nan 8.210 nan 0.000 0.407 53 L N 0.004 121.217 121.223 -0.016 0.000 2.131 53 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 53 L C 2.470 179.309 176.870 -0.052 0.000 1.092 53 L CA 1.386 56.227 54.840 0.001 0.000 0.759 53 L CB -0.648 41.409 42.059 -0.003 0.000 0.903 53 L HN 0.269 nan 8.230 nan 0.000 0.435 54 T N -0.204 114.272 114.554 -0.130 0.000 2.770 54 T HA -0.080 4.269 4.350 -0.001 0.000 0.263 54 T C 1.943 176.471 174.700 -0.287 0.000 1.039 54 T CA 0.829 62.822 62.100 -0.179 0.000 1.142 54 T CB -0.103 68.662 68.868 -0.171 0.000 0.868 54 T HN 0.184 nan 8.240 nan 0.000 0.435 55 L N 1.319 122.265 121.223 -0.462 0.000 2.127 55 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 55 L C 2.553 179.086 176.870 -0.562 0.000 1.089 55 L CA 1.137 55.557 54.840 -0.700 0.000 0.757 55 L CB -0.640 40.701 42.059 -1.197 0.000 0.899 55 L HN 0.281 nan 8.230 nan 0.000 0.434 56 N N 0.489 119.071 118.700 -0.197 0.000 2.142 56 N HA -0.241 4.498 4.740 -0.001 0.000 0.186 56 N C 1.766 177.241 175.510 -0.058 0.000 1.023 56 N CA 1.437 54.513 53.050 0.043 0.000 0.852 56 N CB 0.060 38.670 38.487 0.205 0.000 0.998 56 N HN 0.274 nan 8.380 nan 0.000 0.424 57 E N -0.641 119.503 120.200 -0.093 0.000 2.110 57 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 57 E C 1.880 178.391 176.600 -0.150 0.000 0.988 57 E CA 1.709 58.053 56.400 -0.094 0.000 0.804 57 E CB -0.833 28.817 29.700 -0.083 0.000 0.745 57 E HN 0.408 nan 8.360 nan 0.000 0.458 58 G N 0.221 108.881 108.800 -0.234 0.000 2.394 58 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 58 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 58 G C 1.545 176.232 174.900 -0.355 0.000 1.165 58 G CA 1.073 46.001 45.100 -0.286 0.000 0.784 58 G HN 0.399 nan 8.290 nan 0.000 0.535 59 V N -1.574 118.091 119.914 -0.416 0.000 3.573 59 V HA 0.310 4.429 4.120 -0.001 0.000 0.270 59 V C 1.085 177.082 176.094 -0.161 0.000 1.221 59 V CA 0.037 62.072 62.300 -0.442 0.000 1.163 59 V CB -0.716 30.782 31.823 -0.542 0.000 0.847 59 V HN 0.180 nan 8.190 nan 0.000 0.468 60 K N 1.867 122.187 120.400 -0.134 0.000 2.367 60 K HA 0.265 4.584 4.320 -0.001 0.000 0.275 60 K C 1.279 177.844 176.600 -0.059 0.000 1.125 60 K CA 1.029 57.283 56.287 -0.056 0.000 1.133 60 K CB -0.558 31.914 32.500 -0.047 0.000 0.875 60 K HN 0.847 nan 8.250 nan 0.000 0.467 61 G N 3.289 112.085 108.800 -0.007 0.000 2.157 61 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.239 61 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.239 61 G C -0.357 174.538 174.900 -0.009 0.000 0.982 61 G CA 0.114 45.215 45.100 0.000 0.000 0.650 61 G HN 0.575 nan 8.290 nan 0.000 0.527 62 K N 0.352 120.749 120.400 -0.004 0.000 2.156 62 K HA 0.603 4.922 4.320 -0.001 0.000 0.254 62 K C 0.222 176.883 176.600 0.103 0.000 0.950 62 K CA -0.729 55.535 56.287 -0.039 0.000 0.849 62 K CB 1.444 33.774 32.500 -0.284 0.000 1.100 62 K HN 0.148 nan 8.250 nan 0.000 0.434 63 K N 1.741 122.133 120.400 -0.013 0.000 2.098 63 K HA 0.205 4.524 4.320 -0.001 0.000 0.261 63 K C 0.912 177.262 176.600 -0.417 0.000 0.987 63 K CA -0.435 55.669 56.287 -0.305 0.000 0.916 63 K CB 0.914 33.223 32.500 -0.318 0.000 1.039 63 K HN 0.406 nan 8.250 nan 0.000 0.455 64 L N 1.359 122.131 121.223 -0.750 0.000 2.357 64 L HA -0.221 4.118 4.340 -0.001 0.000 0.220 64 L C 1.624 178.362 176.870 -0.220 0.000 1.123 64 L CA 1.545 55.920 54.840 -0.776 0.000 0.782 64 L CB -0.417 41.324 42.059 -0.530 0.000 0.910 64 L HN 0.818 nan 8.230 nan 0.000 0.442 65 T N -4.516 109.971 114.554 -0.112 0.000 3.176 65 T HA 0.108 4.457 4.350 -0.001 0.000 0.263 65 T C 0.279 175.039 174.700 0.101 0.000 1.021 65 T CA -0.548 61.546 62.100 -0.010 0.000 0.905 65 T CB -0.397 68.428 68.868 -0.071 0.000 1.057 65 T HN -0.044 nan 8.240 nan 0.000 0.558 66 F N 3.220 123.216 119.950 0.077 0.000 2.629 66 F HA 0.155 4.681 4.527 -0.002 0.000 0.369 66 F C 0.834 176.688 175.800 0.089 0.000 1.125 66 F CA -0.760 57.337 58.000 0.161 0.000 1.330 66 F CB 0.489 39.702 39.000 0.355 0.000 1.071 66 F HN 0.151 nan 8.300 nan 0.000 0.595 67 E N 6.953 126.833 120.200 -0.533 0.000 1.856 67 E HA 0.049 4.399 4.350 -0.001 0.000 0.263 67 E C -1.277 175.016 176.600 -0.513 0.000 1.137 67 E CA -0.304 55.797 56.400 -0.498 0.000 1.007 67 E CB -0.145 29.329 29.700 -0.375 0.000 1.117 67 E HN 0.553 nan 8.360 nan 0.000 0.438 68 Y N 0.880 121.066 120.300 -0.190 0.000 2.374 68 Y HA 0.475 5.024 4.550 -0.002 0.000 0.322 68 Y C 0.493 176.363 175.900 -0.050 0.000 1.275 68 Y CA -1.395 56.660 58.100 -0.074 0.000 1.307 68 Y CB 0.416 38.941 38.460 0.108 0.000 1.282 68 Y HN 0.020 nan 8.280 nan 0.000 0.509 69 R N 1.257 121.851 120.500 0.157 0.000 2.489 69 R HA 0.285 4.624 4.340 -0.001 0.000 0.287 69 R C -1.183 175.215 176.300 0.164 0.000 1.053 69 R CA -0.323 55.830 56.100 0.089 0.000 1.036 69 R CB 0.746 31.082 30.300 0.060 0.000 0.966 69 R HN 0.644 nan 8.270 nan 0.000 0.432 70 V N 1.879 121.845 119.914 0.086 0.000 2.334 70 V HA 0.126 4.245 4.120 -0.001 0.000 0.281 70 V C 0.796 176.929 176.094 0.064 0.000 1.016 70 V CA -0.717 61.647 62.300 0.108 0.000 0.832 70 V CB 1.265 33.124 31.823 0.060 0.000 0.999 70 V HN 0.755 nan 8.190 nan 0.000 0.439 71 S N 2.518 118.258 115.700 0.066 0.000 2.589 71 S HA 0.103 4.572 4.470 -0.001 0.000 0.265 71 S C 1.281 175.904 174.600 0.038 0.000 1.342 71 S CA 0.349 58.574 58.200 0.041 0.000 1.005 71 S CB 1.290 64.509 63.200 0.032 0.000 0.909 71 S HN 0.967 nan 8.310 nan 0.000 0.555 72 E N 2.364 122.580 120.200 0.027 0.000 2.106 72 E HA -0.037 4.312 4.350 -0.001 0.000 0.192 72 E C 1.884 178.500 176.600 0.027 0.000 0.984 72 E CA 1.396 57.811 56.400 0.025 0.000 0.806 72 E CB -0.531 29.181 29.700 0.019 0.000 0.750 72 E HN 0.715 nan 8.360 nan 0.000 0.458 73 A N 0.875 123.708 122.820 0.022 0.000 2.015 73 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 73 A C 2.089 179.692 177.584 0.032 0.000 1.163 73 A CA 1.058 53.104 52.037 0.016 0.000 0.646 73 A CB -0.434 18.564 19.000 -0.004 0.000 0.806 73 A HN 0.342 nan 8.150 nan 0.000 0.448 74 I N 0.083 120.680 120.570 0.045 0.000 2.163 74 I HA -0.197 3.972 4.170 -0.001 0.000 0.240 74 I C 2.278 178.444 176.117 0.082 0.000 1.081 74 I CA 1.604 62.947 61.300 0.072 0.000 1.353 74 I CB -1.611 36.442 38.000 0.089 0.000 1.054 74 I HN 0.444 nan 8.210 nan 0.000 0.407 75 E N 0.513 120.753 120.200 0.067 0.000 2.160 75 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 75 E C 2.070 178.701 176.600 0.052 0.000 0.991 75 E CA 1.033 57.468 56.400 0.057 0.000 0.810 75 E CB 0.054 29.778 29.700 0.040 0.000 0.742 75 E HN 0.306 nan 8.360 nan 0.000 0.466 76 K N 0.226 120.656 120.400 0.050 0.000 2.186 76 K HA 0.024 4.343 4.320 -0.001 0.000 0.202 76 K C 2.148 178.789 176.600 0.068 0.000 1.052 76 K CA 0.389 56.703 56.287 0.046 0.000 0.965 76 K CB -0.096 32.424 32.500 0.035 0.000 0.746 76 K HN 0.183 nan 8.250 nan 0.000 0.457 77 L N 0.668 121.948 121.223 0.094 0.000 2.083 77 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 77 L C 2.335 179.296 176.870 0.151 0.000 1.083 77 L CA 0.762 55.694 54.840 0.153 0.000 0.752 77 L CB -0.394 41.772 42.059 0.178 0.000 0.899 77 L HN -0.122 nan 8.230 nan 0.000 0.433 78 V N -0.194 119.791 119.914 0.119 0.000 2.407 78 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 78 V C 2.599 178.723 176.094 0.050 0.000 1.055 78 V CA 1.860 64.218 62.300 0.097 0.000 1.049 78 V CB -0.606 31.268 31.823 0.086 0.000 0.662 78 V HN 0.509 nan 8.190 nan 0.000 0.455 79 A N -0.753 122.088 122.820 0.035 0.000 2.014 79 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 79 A C 2.166 179.732 177.584 -0.031 0.000 1.163 79 A CA 1.520 53.555 52.037 -0.003 0.000 0.652 79 A CB -0.393 18.607 19.000 -0.000 0.000 0.808 79 A HN 0.533 nan 8.150 nan 0.000 0.449 80 L N -0.500 120.728 121.223 0.008 0.000 2.017 80 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 80 L C 2.261 179.090 176.870 -0.067 0.000 1.073 80 L CA 1.502 56.336 54.840 -0.011 0.000 0.745 80 L CB -0.244 41.869 42.059 0.089 0.000 0.894 80 L HN 0.388 nan 8.230 nan 0.000 0.432 81 L N 0.050 121.277 121.223 0.007 0.000 2.093 81 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 81 L C 2.228 179.044 176.870 -0.090 0.000 1.085 81 L CA 0.895 55.730 54.840 -0.009 0.000 0.755 81 L CB -0.806 41.290 42.059 0.061 0.000 0.904 81 L HN 0.351 nan 8.230 nan 0.000 0.435 82 N N -0.577 118.069 118.700 -0.090 0.000 2.364 82 N HA -0.118 4.621 4.740 -0.001 0.000 0.183 82 N C 1.766 177.150 175.510 -0.210 0.000 1.022 82 N CA 1.591 54.572 53.050 -0.114 0.000 0.883 82 N CB -0.290 38.153 38.487 -0.073 0.000 0.965 82 N HN 0.366 nan 8.380 nan 0.000 0.438 83 T N 0.983 115.336 114.554 -0.336 0.000 2.770 83 T HA 0.008 4.357 4.350 -0.001 0.000 0.258 83 T C 2.003 176.053 174.700 -1.082 0.000 1.039 83 T CA 0.286 61.989 62.100 -0.661 0.000 1.143 83 T CB -0.337 68.121 68.868 -0.683 0.000 0.866 83 T HN -0.033 nan 8.240 nan 0.000 0.428 84 L N 2.144 122.853 121.223 -0.857 0.000 2.010 84 L HA -0.206 4.133 4.340 -0.001 0.000 0.219 84 L C 2.427 179.353 176.870 0.094 0.000 1.077 84 L CA 1.802 56.443 54.840 -0.331 0.000 0.773 84 L CB -1.009 41.073 42.059 0.037 0.000 0.892 84 L HN 0.269 nan 8.230 nan 0.000 0.436 85 D N -0.423 119.952 120.400 -0.042 0.000 2.106 85 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 85 D C 2.339 178.654 176.300 0.026 0.000 0.997 85 D CA 1.414 55.405 54.000 -0.016 0.000 0.834 85 D CB -0.029 40.725 40.800 -0.077 0.000 0.956 85 D HN 0.218 nan 8.370 nan 0.000 0.448 86 R N -0.964 119.504 120.500 -0.052 0.000 2.285 86 R HA -0.108 4.231 4.340 -0.001 0.000 0.213 86 R C 2.002 178.427 176.300 0.208 0.000 1.068 86 R CA 0.597 56.707 56.100 0.018 0.000 1.004 86 R CB -0.087 30.183 30.300 -0.051 0.000 0.873 86 R HN 0.321 nan 8.270 nan 0.000 0.467 87 W N 0.147 121.553 121.300 0.177 0.000 2.523 87 W HA 0.070 4.728 4.660 -0.003 0.000 0.278 87 W C 1.670 178.395 176.519 0.345 0.000 1.236 87 W CA 0.042 57.528 57.345 0.236 0.000 1.306 87 W CB -0.600 29.002 29.460 0.237 0.000 1.101 87 W HN 0.033 nan 8.180 nan 0.000 0.577 88 I N 0.565 121.469 120.570 0.558 0.000 2.118 88 I HA -0.356 3.813 4.170 -0.001 0.000 0.241 88 I C 1.943 178.157 176.117 0.162 0.000 1.070 88 I CA 1.973 63.431 61.300 0.263 0.000 1.327 88 I CB -0.881 37.112 38.000 -0.010 0.000 1.034 88 I HN -0.164 nan 8.210 nan 0.000 0.405 89 D N 0.748 121.221 120.400 0.121 0.000 2.157 89 D HA -0.235 4.404 4.640 -0.001 0.000 0.191 89 D C 1.909 178.274 176.300 0.108 0.000 1.004 89 D CA 1.595 55.642 54.000 0.079 0.000 0.854 89 D CB -0.131 40.711 40.800 0.070 0.000 0.936 89 D HN 0.450 nan 8.370 nan 0.000 0.446 90 E N -1.131 119.173 120.200 0.174 0.000 2.489 90 E HA 0.063 4.412 4.350 -0.001 0.000 0.193 90 E C -0.196 176.494 176.600 0.149 0.000 1.057 90 E CA 0.430 56.921 56.400 0.152 0.000 0.866 90 E CB 0.571 30.375 29.700 0.174 0.000 0.916 90 E HN 0.065 nan 8.360 nan 0.000 0.500 91 T N 3.071 117.745 114.554 0.200 0.000 3.327 91 T HA 0.199 4.548 4.350 -0.001 0.000 0.373 91 T C -2.563 172.261 174.700 0.207 0.000 1.589 91 T CA -1.429 60.805 62.100 0.224 0.000 1.497 91 T CB 0.845 69.928 68.868 0.359 0.000 1.032 91 T HN -0.018 nan 8.240 nan 0.000 0.640 92 P HA 0.254 nan 4.420 nan 0.000 0.271 92 P C -2.509 174.859 177.300 0.113 0.000 1.218 92 P CA -1.399 61.742 63.100 0.067 0.000 0.780 92 P CB -0.109 31.615 31.700 0.039 0.000 0.901 93 P HA -0.039 nan 4.420 nan 0.000 0.267 93 P C 0.004 177.361 177.300 0.095 0.000 1.201 93 P CA 0.169 63.341 63.100 0.119 0.000 0.775 93 P CB 0.198 31.907 31.700 0.016 0.000 0.854 94 V N -1.547 118.432 119.914 0.109 0.000 3.096 94 V HA 0.489 4.608 4.120 -0.001 0.000 0.319 94 V C -0.086 176.041 176.094 0.055 0.000 1.082 94 V CA -0.863 61.481 62.300 0.074 0.000 1.022 94 V CB 0.997 32.865 31.823 0.075 0.000 1.103 94 V HN 0.229 nan 8.190 nan 0.000 0.455 95 D N 2.492 122.916 120.400 0.040 0.000 2.312 95 D HA 0.466 5.105 4.640 -0.001 0.000 0.252 95 D C -0.043 176.277 176.300 0.034 0.000 1.150 95 D CA 0.338 54.355 54.000 0.030 0.000 0.870 95 D CB 1.034 41.846 40.800 0.021 0.000 1.153 95 D HN 0.857 nan 8.370 nan 0.000 0.457 96 Q N 1.098 120.917 119.800 0.032 0.000 2.418 96 Q HA 0.516 4.855 4.340 -0.001 0.000 0.282 96 Q C -2.317 173.698 176.000 0.024 0.000 1.044 96 Q CA -1.426 54.398 55.803 0.035 0.000 0.813 96 Q CB 1.141 29.910 28.738 0.053 0.000 1.428 96 Q HN -0.038 nan 8.270 nan 0.000 0.402 97 P HA -0.045 nan 4.420 nan 0.000 0.217 97 P C 0.330 177.637 177.300 0.011 0.000 1.151 97 P CA 0.658 63.768 63.100 0.016 0.000 0.828 97 P CB 0.169 31.883 31.700 0.024 0.000 0.788 98 S N 0.372 116.097 115.700 0.041 0.000 2.516 98 S HA 0.034 4.503 4.470 -0.001 0.000 0.282 98 S C 1.399 175.976 174.600 -0.038 0.000 1.286 98 S CA -0.532 57.704 58.200 0.059 0.000 1.066 98 S CB 0.328 63.635 63.200 0.179 0.000 0.884 98 S HN 0.190 nan 8.310 nan 0.000 0.491 99 R N 3.694 124.054 120.500 -0.234 0.000 2.307 99 R HA 0.078 4.417 4.340 -0.001 0.000 0.199 99 R C 0.166 176.268 176.300 -0.330 0.000 1.000 99 R CA 0.615 56.518 56.100 -0.327 0.000 1.023 99 R CB -0.254 29.778 30.300 -0.447 0.000 0.908 99 R HN 0.487 nan 8.270 nan 0.000 0.473 100 F N 1.463 121.424 119.950 0.018 0.000 2.173 100 F HA 0.337 4.863 4.527 -0.001 0.000 0.219 100 F C 1.750 177.566 175.800 0.028 0.000 0.794 100 F CA -0.155 57.859 58.000 0.022 0.000 1.131 100 F CB -0.827 38.185 39.000 0.020 0.000 2.087 100 F HN -0.022 nan 8.300 nan 0.000 0.628 101 G N 0.821 109.780 108.800 0.266 0.000 2.340 101 G HA2 0.024 3.983 3.960 -0.001 0.000 0.245 101 G HA3 0.024 3.983 3.960 -0.001 0.000 0.245 101 G C -0.352 174.633 174.900 0.141 0.000 1.294 101 G CA -0.472 44.712 45.100 0.140 0.000 0.896 101 G HN 0.472 nan 8.290 nan 0.000 0.522 102 N N 1.898 120.694 118.700 0.160 0.000 2.497 102 N HA 0.016 4.755 4.740 -0.001 0.000 0.268 102 N C 1.315 176.929 175.510 0.175 0.000 1.171 102 N CA -0.160 53.002 53.050 0.186 0.000 0.948 102 N CB 0.772 39.409 38.487 0.251 0.000 1.069 102 N HN 0.492 nan 8.380 nan 0.000 0.460 103 K N 2.590 123.070 120.400 0.133 0.000 2.281 103 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 103 K C 1.647 178.297 176.600 0.083 0.000 1.046 103 K CA 1.205 57.550 56.287 0.098 0.000 0.938 103 K CB 0.006 32.552 32.500 0.076 0.000 0.737 103 K HN 0.626 nan 8.250 nan 0.000 0.458 104 A N 0.702 123.601 122.820 0.132 0.000 2.019 104 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 104 A C 1.862 179.379 177.584 -0.112 0.000 1.164 104 A CA 1.091 53.206 52.037 0.131 0.000 0.644 104 A CB -0.678 18.521 19.000 0.332 0.000 0.805 104 A HN 0.444 nan 8.150 nan 0.000 0.449 105 Y N 0.974 120.891 120.300 -0.639 0.000 2.096 105 Y HA -0.358 4.193 4.550 0.000 0.000 0.278 105 Y C 2.378 178.158 175.900 -0.200 0.000 1.192 105 Y CA 2.437 59.990 58.100 -0.913 0.000 1.143 105 Y CB -0.440 37.624 38.460 -0.660 0.000 0.963 105 Y HN 0.339 nan 8.280 nan 0.000 0.505 106 R N -0.826 119.571 120.500 -0.173 0.000 2.091 106 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 106 R C 2.212 178.440 176.300 -0.121 0.000 1.136 106 R CA 2.086 58.095 56.100 -0.151 0.000 0.959 106 R CB -0.810 29.469 30.300 -0.035 0.000 0.856 106 R HN 0.338 nan 8.270 nan 0.000 0.437 107 T N 0.064 114.574 114.554 -0.074 0.000 2.665 107 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 107 T C 1.263 175.917 174.700 -0.077 0.000 1.035 107 T CA 1.672 63.739 62.100 -0.056 0.000 1.151 107 T CB -0.404 68.469 68.868 0.009 0.000 0.862 107 T HN 0.521 nan 8.240 nan 0.000 0.438 108 W N 0.531 121.685 121.300 -0.243 0.000 2.355 108 W HA -0.160 4.503 4.660 0.004 0.000 0.309 108 W C 2.167 178.521 176.519 -0.274 0.000 1.206 108 W CA 0.831 58.049 57.345 -0.211 0.000 1.284 108 W CB -0.563 28.830 29.460 -0.112 0.000 1.145 108 W HN 0.285 nan 8.180 nan 0.000 0.502 109 Y N 1.145 121.200 120.300 -0.408 0.000 2.181 109 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 109 Y C 2.395 178.004 175.900 -0.484 0.000 1.146 109 Y CA 2.772 60.533 58.100 -0.564 0.000 1.164 109 Y CB -0.953 37.213 38.460 -0.489 0.000 0.982 109 Y HN 0.020 nan 8.280 nan 0.000 0.515 110 A N 0.343 123.009 122.820 -0.256 0.000 1.865 110 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 110 A C 2.190 179.511 177.584 -0.439 0.000 1.191 110 A CA 2.197 54.077 52.037 -0.263 0.000 0.623 110 A CB -0.895 18.005 19.000 -0.167 0.000 0.826 110 A HN 0.479 nan 8.150 nan 0.000 0.444 111 K N -0.509 119.562 120.400 -0.548 0.000 2.059 111 K HA -0.165 4.155 4.320 -0.001 0.000 0.212 111 K C 1.848 177.908 176.600 -0.900 0.000 1.050 111 K CA 1.934 57.756 56.287 -0.775 0.000 0.927 111 K CB -0.446 31.457 32.500 -0.994 0.000 0.714 111 K HN 0.450 nan 8.250 nan 0.000 0.447 112 L N 0.163 120.833 121.223 -0.922 0.000 2.156 112 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 112 L C 1.776 178.312 176.870 -0.556 0.000 1.095 112 L CA 1.705 56.148 54.840 -0.662 0.000 0.770 112 L CB -0.339 41.229 42.059 -0.819 0.000 0.914 112 L HN 0.281 nan 8.230 nan 0.000 0.439 113 D N -0.610 119.388 120.400 -0.669 0.000 2.182 113 D HA -0.222 4.417 4.640 -0.001 0.000 0.201 113 D C 1.952 178.080 176.300 -0.287 0.000 0.986 113 D CA 1.197 54.910 54.000 -0.479 0.000 0.847 113 D CB 0.235 40.809 40.800 -0.376 0.000 0.942 113 D HN 0.299 nan 8.370 nan 0.000 0.467 114 E N 0.185 120.208 120.200 -0.296 0.000 2.042 114 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 114 E C 1.949 178.453 176.600 -0.160 0.000 0.974 114 E CA 0.708 56.982 56.400 -0.210 0.000 0.806 114 E CB -0.346 29.221 29.700 -0.223 0.000 0.769 114 E HN 0.367 nan 8.360 nan 0.000 0.451 115 E N 1.054 121.151 120.200 -0.172 0.000 2.516 115 E HA 0.029 4.379 4.350 -0.001 0.000 0.199 115 E C 1.703 178.304 176.600 0.001 0.000 1.069 115 E CA 0.527 56.904 56.400 -0.037 0.000 0.876 115 E CB -0.340 29.425 29.700 0.109 0.000 0.843 115 E HN 0.182 nan 8.360 nan 0.000 0.530 116 A N 2.008 124.791 122.820 -0.062 0.000 1.884 116 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 116 A C 2.060 179.640 177.584 -0.007 0.000 1.197 116 A CA 1.750 53.758 52.037 -0.049 0.000 0.637 116 A CB -0.363 18.577 19.000 -0.100 0.000 0.827 116 A HN 0.222 nan 8.150 nan 0.000 0.450 117 E N -0.309 119.880 120.200 -0.020 0.000 2.072 117 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 117 E C 1.741 178.343 176.600 0.004 0.000 0.985 117 E CA 1.120 57.514 56.400 -0.010 0.000 0.801 117 E CB -0.391 29.294 29.700 -0.024 0.000 0.750 117 E HN 0.632 nan 8.360 nan 0.000 0.452 118 N N 1.133 119.838 118.700 0.008 0.000 2.135 118 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 118 N C 2.244 177.776 175.510 0.038 0.000 1.027 118 N CA 0.658 53.720 53.050 0.020 0.000 0.849 118 N CB -0.267 38.233 38.487 0.022 0.000 1.002 118 N HN 0.122 nan 8.380 nan 0.000 0.425 119 L N 0.868 122.125 121.223 0.057 0.000 2.013 119 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 119 L C 2.399 179.316 176.870 0.078 0.000 1.073 119 L CA 1.003 55.882 54.840 0.065 0.000 0.753 119 L CB -0.622 41.479 42.059 0.070 0.000 0.890 119 L HN -0.042 nan 8.230 nan 0.000 0.432 120 V N -0.076 119.895 119.914 0.094 0.000 2.343 120 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 120 V C 2.760 178.880 176.094 0.043 0.000 1.051 120 V CA 1.799 64.169 62.300 0.117 0.000 1.036 120 V CB -0.956 30.948 31.823 0.135 0.000 0.654 120 V HN 0.508 nan 8.190 nan 0.000 0.451 121 A N 0.770 123.601 122.820 0.017 0.000 1.917 121 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 121 A C 2.394 179.977 177.584 -0.003 0.000 1.182 121 A CA 2.604 54.635 52.037 -0.009 0.000 0.633 121 A CB -1.152 17.842 19.000 -0.010 0.000 0.819 121 A HN 0.622 nan 8.150 nan 0.000 0.448 122 T N -1.748 112.816 114.554 0.016 0.000 2.946 122 T HA -0.060 4.290 4.350 -0.001 0.000 0.271 122 T C 1.465 176.174 174.700 0.016 0.000 1.104 122 T CA 1.484 63.594 62.100 0.017 0.000 1.114 122 T CB -0.297 68.586 68.868 0.025 0.000 0.867 122 T HN 0.183 nan 8.240 nan 0.000 0.513 123 V N -0.030 119.895 119.914 0.017 0.000 2.922 123 V HA 0.187 4.306 4.120 -0.001 0.000 0.242 123 V C 1.024 177.099 176.094 -0.031 0.000 1.094 123 V CA 0.021 62.325 62.300 0.007 0.000 1.106 123 V CB 0.241 32.082 31.823 0.031 0.000 0.799 123 V HN 0.300 nan 8.190 nan 0.000 0.474 124 V N 3.665 123.548 119.914 -0.052 0.000 2.498 124 V HA 0.285 4.404 4.120 -0.001 0.000 0.279 124 V C -1.918 174.110 176.094 -0.109 0.000 1.048 124 V CA -1.715 60.525 62.300 -0.100 0.000 0.967 124 V CB 0.872 32.615 31.823 -0.133 0.000 0.988 124 V HN 0.312 nan 8.190 nan 0.000 0.473 125 P HA 0.047 nan 4.420 nan 0.000 0.269 125 P C 0.731 177.902 177.300 -0.215 0.000 1.211 125 P CA 0.119 63.115 63.100 -0.172 0.000 0.781 125 P CB 0.421 31.952 31.700 -0.282 0.000 0.877 126 T N -0.648 113.852 114.554 -0.089 0.000 3.055 126 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 126 T C 1.595 176.285 174.700 -0.017 0.000 1.111 126 T CA 1.074 63.152 62.100 -0.037 0.000 1.118 126 T CB -0.675 68.207 68.868 0.023 0.000 0.909 126 T HN 0.617 nan 8.240 nan 0.000 0.501 127 H N 0.806 119.880 119.070 0.006 0.000 2.436 127 H HA 0.191 4.746 4.556 -0.002 0.000 0.294 127 H C 1.663 177.006 175.328 0.025 0.000 1.048 127 H CA 0.589 56.647 56.048 0.017 0.000 1.353 127 H CB -0.540 29.234 29.762 0.020 0.000 1.414 127 H HN 0.317 nan 8.280 nan 0.000 0.536 128 L N 1.410 122.396 121.223 -0.395 0.000 2.629 128 L HA 0.265 4.604 4.340 -0.001 0.000 0.230 128 L C 2.100 178.857 176.870 -0.189 0.000 1.151 128 L CA 0.150 54.866 54.840 -0.206 0.000 0.924 128 L CB 0.048 41.948 42.059 -0.266 0.000 1.137 128 L HN 0.277 nan 8.230 nan 0.000 0.457 129 A N -0.013 122.720 122.820 -0.145 0.000 2.264 129 A HA 0.056 4.376 4.320 -0.001 0.000 0.207 129 A C 2.281 179.791 177.584 -0.124 0.000 1.196 129 A CA 1.090 53.050 52.037 -0.129 0.000 0.778 129 A CB -0.303 18.652 19.000 -0.075 0.000 0.779 129 A HN 0.413 nan 8.150 nan 0.000 0.483 130 A N -0.574 122.179 122.820 -0.112 0.000 2.067 130 A HA 0.329 4.648 4.320 -0.001 0.000 0.217 130 A C 2.223 179.571 177.584 -0.392 0.000 1.156 130 A CA 1.326 53.319 52.037 -0.073 0.000 0.683 130 A CB -0.429 18.667 19.000 0.160 0.000 0.808 130 A HN 0.902 nan 8.150 nan 0.000 0.455 131 A N -0.666 121.663 122.820 -0.818 0.000 2.072 131 A HA 0.210 4.529 4.320 -0.001 0.000 0.216 131 A C 2.031 179.283 177.584 -0.552 0.000 1.156 131 A CA 1.046 52.273 52.037 -1.351 0.000 0.701 131 A CB -0.573 17.627 19.000 -1.334 0.000 0.816 131 A HN 0.261 nan 8.150 nan 0.000 0.458 132 V N 1.014 120.736 119.914 -0.319 0.000 2.278 132 V HA -0.224 3.895 4.120 -0.001 0.000 0.251 132 V C -0.085 175.950 176.094 -0.099 0.000 1.062 132 V CA 2.819 65.024 62.300 -0.158 0.000 1.038 132 V CB -1.456 30.305 31.823 -0.102 0.000 0.646 132 V HN 0.399 nan 8.190 nan 0.000 0.447 133 P HA -0.201 nan 4.420 nan 0.000 0.213 133 P C 1.714 178.990 177.300 -0.039 0.000 1.170 133 P CA 1.848 64.918 63.100 -0.050 0.000 0.898 133 P CB -0.010 31.672 31.700 -0.030 0.000 0.787 134 E N -0.337 119.842 120.200 -0.035 0.000 2.058 134 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 134 E C 1.819 178.432 176.600 0.021 0.000 0.997 134 E CA 1.341 57.744 56.400 0.005 0.000 0.801 134 E CB -0.580 29.194 29.700 0.124 0.000 0.746 134 E HN -0.104 nan 8.360 nan 0.000 0.450 135 V N 0.980 120.916 119.914 0.038 0.000 2.515 135 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 135 V C 2.372 178.620 176.094 0.257 0.000 1.058 135 V CA 1.631 64.022 62.300 0.152 0.000 1.064 135 V CB -0.536 31.283 31.823 -0.006 0.000 0.675 135 V HN 0.494 nan 8.190 nan 0.000 0.461 136 A N -0.425 122.472 122.820 0.128 0.000 1.930 136 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 136 A C 2.389 180.001 177.584 0.048 0.000 1.175 136 A CA 1.741 53.847 52.037 0.115 0.000 0.627 136 A CB -0.565 18.456 19.000 0.035 0.000 0.815 136 A HN 0.323 nan 8.150 nan 0.000 0.443 137 V N -1.056 118.833 119.914 -0.042 0.000 2.324 137 V HA -0.327 3.792 4.120 -0.001 0.000 0.250 137 V C 2.380 178.388 176.094 -0.143 0.000 1.060 137 V CA 2.193 64.407 62.300 -0.142 0.000 1.042 137 V CB -1.065 30.609 31.823 -0.248 0.000 0.650 137 V HN 0.677 nan 8.190 nan 0.000 0.450 138 Y N -0.448 119.868 120.300 0.027 0.000 2.165 138 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 138 Y C 2.230 178.136 175.900 0.010 0.000 1.155 138 Y CA 1.880 59.996 58.100 0.027 0.000 1.164 138 Y CB -0.791 37.737 38.460 0.113 0.000 0.978 138 Y HN 0.224 nan 8.280 nan 0.000 0.513 139 L N 0.512 121.766 121.223 0.051 0.000 2.017 139 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 139 L C 2.154 179.008 176.870 -0.027 0.000 1.073 139 L CA 1.888 56.579 54.840 -0.249 0.000 0.745 139 L CB -0.451 41.348 42.059 -0.433 0.000 0.894 139 L HN 0.023 nan 8.230 nan 0.000 0.432 140 K N -0.552 119.838 120.400 -0.018 0.000 2.362 140 K HA -0.155 4.164 4.320 -0.001 0.000 0.202 140 K C 1.360 178.073 176.600 0.189 0.000 1.045 140 K CA 1.108 57.395 56.287 0.000 0.000 0.936 140 K CB 0.037 32.520 32.500 -0.028 0.000 0.747 140 K HN 0.366 nan 8.250 nan 0.000 0.467 141 E N -0.772 119.538 120.200 0.183 0.000 2.498 141 E HA 0.023 4.372 4.350 -0.001 0.000 0.203 141 E C 0.737 177.562 176.600 0.374 0.000 1.013 141 E CA 0.307 56.852 56.400 0.241 0.000 0.927 141 E CB 0.983 30.740 29.700 0.095 0.000 1.012 141 E HN 0.217 nan 8.360 nan 0.000 0.482 142 S N -0.667 115.267 115.700 0.389 0.000 2.650 142 S HA 0.074 4.543 4.470 -0.001 0.000 0.240 142 S C 1.181 176.139 174.600 0.597 0.000 1.007 142 S CA -0.019 58.478 58.200 0.495 0.000 0.984 142 S CB -0.024 63.483 63.200 0.512 0.000 0.910 142 S HN 0.035 nan 8.310 nan 0.000 0.509 143 V N -2.430 117.791 119.914 0.511 0.000 3.253 143 V HA 0.761 4.880 4.120 -0.001 0.000 0.320 143 V C 0.799 177.142 176.094 0.416 0.000 1.442 143 V CA -0.039 62.580 62.300 0.531 0.000 1.097 143 V CB -0.549 31.689 31.823 0.691 0.000 1.008 143 V HN 0.860 nan 8.190 nan 0.000 0.463 144 G N 0.970 109.708 108.800 -0.102 0.000 2.525 144 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.685 144 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.685 144 G C -0.976 173.726 174.900 -0.330 0.000 1.290 144 G CA -0.137 44.575 45.100 -0.647 0.000 0.915 144 G HN 0.679 nan 8.290 nan 0.000 0.548 145 N N -0.216 118.364 118.700 -0.200 0.000 2.400 145 N HA 0.453 5.192 4.740 -0.001 0.000 0.288 145 N C 1.312 176.821 175.510 -0.002 0.000 1.024 145 N CA 0.314 53.325 53.050 -0.065 0.000 0.894 145 N CB 1.944 40.442 38.487 0.019 0.000 1.173 145 N HN 0.566 nan 8.380 nan 0.000 0.487 146 S N 2.242 117.794 115.700 -0.247 0.000 2.356 146 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 146 S C 1.420 176.018 174.600 -0.004 0.000 1.032 146 S CA 2.201 60.314 58.200 -0.145 0.000 1.005 146 S CB -0.102 62.827 63.200 -0.452 0.000 0.867 146 S HN 0.793 nan 8.310 nan 0.000 0.449 147 T N 1.162 115.683 114.554 -0.055 0.000 2.668 147 T HA -0.007 4.343 4.350 -0.001 0.000 0.262 147 T C 1.912 176.605 174.700 -0.012 0.000 1.045 147 T CA 0.791 62.876 62.100 -0.026 0.000 1.152 147 T CB -0.336 68.511 68.868 -0.035 0.000 0.864 147 T HN 0.261 nan 8.240 nan 0.000 0.419 148 R N 0.720 121.207 120.500 -0.021 0.000 2.313 148 R HA 0.233 4.572 4.340 -0.001 0.000 0.199 148 R C -0.015 176.269 176.300 -0.027 0.000 0.958 148 R CA -0.120 55.965 56.100 -0.026 0.000 1.047 148 R CB -0.689 29.596 30.300 -0.024 0.000 0.955 148 R HN 0.467 nan 8.270 nan 0.000 0.481 149 I N 2.660 123.209 120.570 -0.035 0.000 5.026 149 I HA -0.346 3.823 4.170 -0.001 0.000 0.126 149 I C -0.826 175.198 176.117 -0.154 0.000 1.267 149 I CA 0.750 61.959 61.300 -0.151 0.000 2.647 149 I CB -1.508 36.436 38.000 -0.094 0.000 2.149 149 I HN 0.305 nan 8.210 nan 0.000 0.322 150 D N 1.800 122.136 120.400 -0.106 0.000 2.531 150 D HA 0.713 5.352 4.640 -0.001 0.000 0.244 150 D C -0.755 175.587 176.300 0.071 0.000 1.090 150 D CA -0.881 53.141 54.000 0.036 0.000 0.989 150 D CB 1.363 42.235 40.800 0.120 0.000 1.433 150 D HN 0.185 nan 8.370 nan 0.000 0.492 151 Y N -0.754 119.622 120.300 0.127 0.000 2.504 151 Y HA 0.618 5.167 4.550 -0.002 0.000 0.344 151 Y C -0.668 175.534 175.900 0.503 0.000 1.023 151 Y CA -0.501 57.688 58.100 0.147 0.000 1.020 151 Y CB 2.161 40.526 38.460 -0.158 0.000 1.282 151 Y HN 0.779 nan 8.280 nan 0.000 0.454 152 G N 0.837 109.724 108.800 0.146 0.000 2.725 152 G HA2 0.346 4.305 3.960 -0.001 0.000 0.288 152 G HA3 0.346 4.305 3.960 -0.001 0.000 0.288 152 G C 0.306 175.199 174.900 -0.011 0.000 1.399 152 G CA -0.319 44.887 45.100 0.177 0.000 0.859 152 G HN 0.789 nan 8.290 nan 0.000 0.479 153 T N -2.191 112.484 114.554 0.200 0.000 2.778 153 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 153 T C 2.424 177.218 174.700 0.156 0.000 1.050 153 T CA 2.106 64.370 62.100 0.273 0.000 1.137 153 T CB -0.577 68.516 68.868 0.374 0.000 0.860 153 T HN 0.915 nan 8.240 nan 0.000 0.468 154 G N 1.138 109.941 108.800 0.004 0.000 2.476 154 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 154 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 154 G C 1.258 176.087 174.900 -0.119 0.000 1.164 154 G CA 1.109 46.147 45.100 -0.104 0.000 0.768 154 G HN 0.698 nan 8.290 nan 0.000 0.560 155 H N -0.338 118.687 119.070 -0.076 0.000 2.326 155 H HA 0.040 4.594 4.556 -0.002 0.000 0.301 155 H C 2.405 177.829 175.328 0.161 0.000 1.081 155 H CA 1.328 57.344 56.048 -0.053 0.000 1.334 155 H CB -0.058 29.503 29.762 -0.334 0.000 1.385 155 H HN 0.423 nan 8.280 nan 0.000 0.504 156 E N 0.738 121.107 120.200 0.283 0.000 2.114 156 E HA -0.281 4.069 4.350 -0.001 0.000 0.199 156 E C 2.292 179.238 176.600 0.577 0.000 1.008 156 E CA 1.117 57.878 56.400 0.602 0.000 0.810 156 E CB -0.141 29.935 29.700 0.627 0.000 0.739 156 E HN 0.525 nan 8.360 nan 0.000 0.456 157 A N 0.687 123.774 122.820 0.445 0.000 2.015 157 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 157 A C 2.285 180.089 177.584 0.367 0.000 1.163 157 A CA 1.497 53.816 52.037 0.471 0.000 0.646 157 A CB -0.458 18.734 19.000 0.320 0.000 0.806 157 A HN 0.406 nan 8.150 nan 0.000 0.448 158 A N -1.324 121.640 122.820 0.241 0.000 1.930 158 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 158 A C 1.957 179.708 177.584 0.278 0.000 1.175 158 A CA 1.398 53.523 52.037 0.147 0.000 0.627 158 A CB -0.613 18.468 19.000 0.135 0.000 0.815 158 A HN 0.561 nan 8.150 nan 0.000 0.443 159 F N 0.928 121.007 119.950 0.215 0.000 2.146 159 F HA -0.014 4.512 4.527 -0.002 0.000 0.298 159 F C 2.554 178.531 175.800 0.295 0.000 1.096 159 F CA 0.818 58.909 58.000 0.153 0.000 1.275 159 F CB -0.517 38.339 39.000 -0.240 0.000 1.008 159 F HN 0.261 nan 8.300 nan 0.000 0.480 160 A N 0.602 123.675 122.820 0.421 0.000 1.859 160 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 160 A C 2.480 180.107 177.584 0.072 0.000 1.198 160 A CA 2.498 54.750 52.037 0.358 0.000 0.629 160 A CB -1.709 17.635 19.000 0.573 0.000 0.830 160 A HN 0.507 nan 8.150 nan 0.000 0.446 161 A N -1.094 121.843 122.820 0.196 0.000 1.903 161 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 161 A C 2.112 179.384 177.584 -0.520 0.000 1.191 161 A CA 2.026 53.952 52.037 -0.184 0.000 0.638 161 A CB -0.923 17.785 19.000 -0.487 0.000 0.823 161 A HN 0.954 nan 8.150 nan 0.000 0.451 162 F N 0.454 120.108 119.950 -0.494 0.000 2.095 162 F HA -0.190 4.335 4.527 -0.004 0.000 0.298 162 F C 1.910 177.464 175.800 -0.409 0.000 1.104 162 F CA 2.017 59.800 58.000 -0.363 0.000 1.232 162 F CB -0.341 38.534 39.000 -0.207 0.000 0.987 162 F HN 0.162 nan 8.300 nan 0.000 0.475 163 L N -0.400 120.501 121.223 -0.536 0.000 2.017 163 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 163 L C 2.880 179.359 176.870 -0.651 0.000 1.073 163 L CA 1.468 55.974 54.840 -0.558 0.000 0.745 163 L CB -1.002 40.913 42.059 -0.240 0.000 0.894 163 L HN 0.484 nan 8.230 nan 0.000 0.432 164 C N -0.633 118.089 119.300 -0.964 0.000 2.419 164 C HA -0.188 4.271 4.460 -0.001 0.000 0.281 164 C C 3.078 177.722 174.990 -0.576 0.000 1.336 164 C CA 0.547 58.849 59.018 -1.193 0.000 1.770 164 C CB -1.077 25.887 27.740 -1.292 0.000 1.929 164 C HN 0.676 nan 8.230 nan 0.000 0.509 165 C N 0.322 119.332 119.300 -0.483 0.000 2.462 165 C HA -0.027 4.432 4.460 -0.001 0.000 0.278 165 C C 2.541 177.378 174.990 -0.255 0.000 1.253 165 C CA 1.216 60.055 59.018 -0.298 0.000 1.713 165 C CB -1.509 26.079 27.740 -0.254 0.000 2.049 165 C HN 0.668 nan 8.230 nan 0.000 0.477 166 L N -0.056 120.951 121.223 -0.360 0.000 2.270 166 L HA -0.261 4.078 4.340 -0.001 0.000 0.217 166 L C 2.465 179.229 176.870 -0.176 0.000 1.107 166 L CA 1.121 55.788 54.840 -0.287 0.000 0.772 166 L CB -0.578 41.256 42.059 -0.376 0.000 0.902 166 L HN 0.532 nan 8.230 nan 0.000 0.439 167 C N -0.689 118.505 119.300 -0.177 0.000 2.505 167 C HA -0.072 4.387 4.460 -0.001 0.000 0.279 167 C C 2.736 177.692 174.990 -0.057 0.000 1.316 167 C CA 0.249 59.212 59.018 -0.093 0.000 1.720 167 C CB -0.397 27.302 27.740 -0.068 0.000 2.050 167 C HN 0.426 nan 8.230 nan 0.000 0.493 168 K N 1.394 121.754 120.400 -0.067 0.000 2.097 168 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 168 K C 1.458 178.070 176.600 0.020 0.000 1.049 168 K CA 1.471 57.750 56.287 -0.013 0.000 0.933 168 K CB -0.328 32.172 32.500 -0.000 0.000 0.717 168 K HN 0.692 nan 8.250 nan 0.000 0.442 169 I N -2.837 117.742 120.570 0.015 0.000 3.812 169 I HA 0.263 4.432 4.170 -0.001 0.000 0.320 169 I C 0.854 176.981 176.117 0.017 0.000 1.276 169 I CA 0.335 61.663 61.300 0.046 0.000 1.164 169 I CB 0.058 38.087 38.000 0.048 0.000 1.009 169 I HN 0.173 nan 8.210 nan 0.000 0.431 170 G N 1.249 110.047 108.800 -0.003 0.000 2.168 170 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.263 170 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.263 170 G C 0.733 175.628 174.900 -0.008 0.000 0.977 170 G CA 0.471 45.573 45.100 0.002 0.000 0.659 170 G HN 0.326 nan 8.290 nan 0.000 0.533 171 V N 0.021 119.913 119.914 -0.037 0.000 2.427 171 V HA 0.095 4.214 4.120 -0.001 0.000 0.248 171 V C 1.690 177.760 176.094 -0.040 0.000 1.051 171 V CA 1.803 64.076 62.300 -0.046 0.000 1.048 171 V CB -0.140 31.631 31.823 -0.087 0.000 0.666 171 V HN 0.441 nan 8.190 nan 0.000 0.456 172 L N 1.223 122.414 121.223 -0.053 0.000 2.296 172 L HA 0.479 4.818 4.340 -0.001 0.000 0.286 172 L C 0.035 176.891 176.870 -0.024 0.000 1.023 172 L CA -0.540 54.276 54.840 -0.040 0.000 0.812 172 L CB 1.302 43.328 42.059 -0.056 0.000 1.223 172 L HN 0.167 nan 8.230 nan 0.000 0.421 173 R N 1.669 122.160 120.500 -0.016 0.000 2.691 173 R HA 0.248 4.587 4.340 -0.001 0.000 0.259 173 R C 0.887 177.174 176.300 -0.021 0.000 1.048 173 R CA -0.757 55.336 56.100 -0.012 0.000 1.086 173 R CB 1.253 31.550 30.300 -0.005 0.000 1.166 173 R HN 0.384 nan 8.270 nan 0.000 0.526 174 V N 1.084 120.986 119.914 -0.020 0.000 2.469 174 V HA -0.257 3.862 4.120 -0.001 0.000 0.251 174 V C 0.705 176.776 176.094 -0.039 0.000 1.064 174 V CA 2.278 64.559 62.300 -0.031 0.000 1.066 174 V CB -0.380 31.429 31.823 -0.023 0.000 0.667 174 V HN 0.667 nan 8.190 nan 0.000 0.461 175 D N -0.373 120.014 120.400 -0.022 0.000 2.378 175 D HA -0.095 4.544 4.640 -0.001 0.000 0.222 175 D C 1.335 177.625 176.300 -0.017 0.000 0.980 175 D CA 1.018 55.011 54.000 -0.012 0.000 0.907 175 D CB -0.021 40.781 40.800 0.004 0.000 0.899 175 D HN 0.503 nan 8.370 nan 0.000 0.527 176 D N -0.251 120.125 120.400 -0.039 0.000 2.433 176 D HA -0.035 4.604 4.640 -0.001 0.000 0.211 176 D C 1.896 178.122 176.300 -0.123 0.000 1.114 176 D CA 0.090 54.062 54.000 -0.046 0.000 0.837 176 D CB 0.214 41.001 40.800 -0.022 0.000 0.984 176 D HN 0.423 nan 8.370 nan 0.000 0.505 177 Q N 0.686 120.385 119.800 -0.168 0.000 2.226 177 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 177 Q C 1.696 177.442 176.000 -0.424 0.000 0.975 177 Q CA 1.167 56.804 55.803 -0.276 0.000 0.866 177 Q CB -0.337 28.231 28.738 -0.284 0.000 0.915 177 Q HN 0.194 nan 8.270 nan 0.000 0.440 178 I N 1.905 122.222 120.570 -0.423 0.000 2.286 178 I HA -0.099 4.070 4.170 -0.001 0.000 0.245 178 I C 2.545 178.183 176.117 -0.798 0.000 1.104 178 I CA 1.313 62.208 61.300 -0.674 0.000 1.397 178 I CB -0.646 37.054 38.000 -0.499 0.000 1.072 178 I HN 0.233 nan 8.210 nan 0.000 0.417 179 A N 0.688 123.169 122.820 -0.566 0.000 2.015 179 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 179 A C 2.365 179.853 177.584 -0.160 0.000 1.163 179 A CA 1.225 53.023 52.037 -0.397 0.000 0.646 179 A CB -0.914 18.094 19.000 0.014 0.000 0.806 179 A HN 0.408 nan 8.150 nan 0.000 0.448 180 I N -0.467 119.992 120.570 -0.186 0.000 2.163 180 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 180 I C 2.300 178.387 176.117 -0.050 0.000 1.085 180 I CA 1.439 62.685 61.300 -0.090 0.000 1.347 180 I CB -0.201 37.708 38.000 -0.152 0.000 1.044 180 I HN 0.189 nan 8.210 nan 0.000 0.408 181 V N -0.192 119.552 119.914 -0.284 0.000 2.346 181 V HA -0.188 3.931 4.120 -0.001 0.000 0.244 181 V C 2.150 178.376 176.094 0.220 0.000 1.037 181 V CA 1.554 63.731 62.300 -0.205 0.000 1.029 181 V CB -0.582 30.858 31.823 -0.637 0.000 0.663 181 V HN 0.230 nan 8.190 nan 0.000 0.454 182 F N 0.284 120.133 119.950 -0.169 0.000 2.335 182 F HA 0.153 4.679 4.527 -0.002 0.000 0.296 182 F C 2.260 178.092 175.800 0.054 0.000 1.091 182 F CA 1.122 59.062 58.000 -0.099 0.000 1.399 182 F CB -0.310 38.504 39.000 -0.310 0.000 1.067 182 F HN 0.110 nan 8.300 nan 0.000 0.520 183 K N -0.658 119.894 120.400 0.255 0.000 2.306 183 K HA 0.100 4.419 4.320 -0.001 0.000 0.200 183 K C 1.896 178.632 176.600 0.226 0.000 1.083 183 K CA 0.445 56.889 56.287 0.263 0.000 0.959 183 K CB 0.303 32.996 32.500 0.321 0.000 0.994 183 K HN -0.077 nan 8.250 nan 0.000 0.492 184 V N 0.786 120.844 119.914 0.240 0.000 2.273 184 V HA -0.140 3.979 4.120 -0.001 0.000 0.242 184 V C 1.908 178.249 176.094 0.411 0.000 1.035 184 V CA 1.474 63.952 62.300 0.297 0.000 1.013 184 V CB -0.436 31.556 31.823 0.281 0.000 0.652 184 V HN 0.229 nan 8.190 nan 0.000 0.452 185 F N 1.371 121.517 119.950 0.326 0.000 2.234 185 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 185 F C 2.399 178.412 175.800 0.356 0.000 1.087 185 F CA 1.693 59.959 58.000 0.443 0.000 1.340 185 F CB -0.337 38.938 39.000 0.458 0.000 1.031 185 F HN 0.149 nan 8.300 nan 0.000 0.500 186 N N 0.338 119.236 118.700 0.329 0.000 2.223 186 N HA -0.240 4.499 4.740 -0.001 0.000 0.185 186 N C 2.090 177.623 175.510 0.039 0.000 1.016 186 N CA 1.011 54.160 53.050 0.166 0.000 0.863 186 N CB -0.116 38.470 38.487 0.165 0.000 0.983 186 N HN 0.210 nan 8.380 nan 0.000 0.429 187 R N -0.010 120.534 120.500 0.073 0.000 2.075 187 R HA -0.105 4.234 4.340 -0.001 0.000 0.226 187 R C 2.221 178.476 176.300 -0.075 0.000 1.114 187 R CA 1.129 57.236 56.100 0.012 0.000 0.972 187 R CB -1.125 29.216 30.300 0.068 0.000 0.869 187 R HN 0.314 nan 8.270 nan 0.000 0.437 188 Y N 0.807 120.969 120.300 -0.230 0.000 2.114 188 Y HA -0.231 4.318 4.550 -0.002 0.000 0.282 188 Y C 1.613 177.213 175.900 -0.499 0.000 1.165 188 Y CA 2.111 59.934 58.100 -0.462 0.000 1.148 188 Y CB -0.388 37.601 38.460 -0.785 0.000 0.972 188 Y HN 0.075 nan 8.280 nan 0.000 0.504 189 L N 0.119 120.998 121.223 -0.575 0.000 2.079 189 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 189 L C 2.455 178.996 176.870 -0.550 0.000 1.081 189 L CA 1.885 56.364 54.840 -0.601 0.000 0.752 189 L CB -0.617 41.232 42.059 -0.350 0.000 0.896 189 L HN 0.309 nan 8.230 nan 0.000 0.433 190 E N -0.425 119.544 120.200 -0.386 0.000 2.077 190 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 190 E C 2.220 178.594 176.600 -0.376 0.000 0.989 190 E CA 1.371 57.574 56.400 -0.329 0.000 0.800 190 E CB 0.018 29.600 29.700 -0.196 0.000 0.746 190 E HN 0.285 nan 8.360 nan 0.000 0.452 191 V N 0.879 120.558 119.914 -0.392 0.000 2.548 191 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 191 V C 2.172 177.958 176.094 -0.513 0.000 1.055 191 V CA 1.017 63.094 62.300 -0.371 0.000 1.065 191 V CB -0.290 31.368 31.823 -0.275 0.000 0.681 191 V HN 0.319 nan 8.190 nan 0.000 0.462 192 M N -0.122 119.044 119.600 -0.724 0.000 2.086 192 M HA -0.119 4.360 4.480 -0.001 0.000 0.261 192 M C 2.318 178.143 176.300 -0.792 0.000 1.067 192 M CA 1.690 56.458 55.300 -0.886 0.000 1.116 192 M CB -1.204 30.698 32.600 -1.163 0.000 1.348 192 M HN 0.286 nan 8.290 nan 0.000 0.407 193 R N -0.066 119.980 120.500 -0.756 0.000 2.070 193 R HA -0.161 4.178 4.340 -0.001 0.000 0.233 193 R C 2.253 178.291 176.300 -0.436 0.000 1.137 193 R CA 1.489 57.122 56.100 -0.779 0.000 0.945 193 R CB -0.482 29.224 30.300 -0.990 0.000 0.845 193 R HN 0.353 nan 8.270 nan 0.000 0.430 194 K N 0.968 121.139 120.400 -0.382 0.000 2.281 194 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 194 K C 1.925 178.323 176.600 -0.337 0.000 1.046 194 K CA 0.965 57.078 56.287 -0.291 0.000 0.938 194 K CB 0.012 32.356 32.500 -0.260 0.000 0.737 194 K HN 0.157 nan 8.250 nan 0.000 0.458 195 L N 0.255 121.233 121.223 -0.408 0.000 2.209 195 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 195 L C 2.132 178.824 176.870 -0.297 0.000 1.094 195 L CA 0.958 55.571 54.840 -0.379 0.000 0.790 195 L CB 0.092 41.851 42.059 -0.499 0.000 0.932 195 L HN 0.233 nan 8.230 nan 0.000 0.447 196 Q N -0.896 118.683 119.800 -0.368 0.000 2.165 196 Q HA -0.101 4.239 4.340 -0.001 0.000 0.197 196 Q C 2.007 177.941 176.000 -0.110 0.000 0.952 196 Q CA 0.772 56.391 55.803 -0.306 0.000 0.848 196 Q CB 0.157 28.578 28.738 -0.529 0.000 0.931 196 Q HN 0.290 nan 8.270 nan 0.000 0.470 197 K N 0.245 120.601 120.400 -0.073 0.000 1.977 197 K HA -0.147 4.172 4.320 -0.001 0.000 0.218 197 K C 2.180 178.697 176.600 -0.137 0.000 1.051 197 K CA 1.950 58.206 56.287 -0.052 0.000 0.953 197 K CB -0.404 32.076 32.500 -0.034 0.000 0.727 197 K HN 0.095 nan 8.250 nan 0.000 0.445 198 T N -0.039 114.362 114.554 -0.254 0.000 2.881 198 T HA -0.130 4.219 4.350 -0.001 0.000 0.270 198 T C 1.117 175.525 174.700 -0.486 0.000 1.068 198 T CA 1.324 63.177 62.100 -0.412 0.000 1.131 198 T CB -0.153 68.373 68.868 -0.571 0.000 0.871 198 T HN 0.208 nan 8.240 nan 0.000 0.479 199 Y N 0.134 120.362 120.300 -0.120 0.000 2.467 199 Y HA 0.408 4.958 4.550 -0.001 0.000 0.250 199 Y C 0.998 176.856 175.900 -0.070 0.000 1.155 199 Y CA -0.981 57.067 58.100 -0.087 0.000 1.249 199 Y CB 0.091 38.488 38.460 -0.105 0.000 1.146 199 Y HN -0.017 nan 8.280 nan 0.000 0.524 200 R N -0.076 120.446 120.500 0.036 0.000 3.525 200 R HA -0.214 4.125 4.340 -0.001 0.000 0.276 200 R C -0.476 175.869 176.300 0.076 0.000 1.116 200 R CA 0.406 56.535 56.100 0.047 0.000 0.745 200 R CB -2.170 28.154 30.300 0.039 0.000 1.185 200 R HN 0.342 nan 8.270 nan 0.000 0.454 201 M N 1.020 120.634 119.600 0.024 0.000 2.250 201 M HA -0.004 4.475 4.480 -0.001 0.000 0.337 201 M C 0.903 177.320 176.300 0.195 0.000 1.161 201 M CA 1.212 56.509 55.300 -0.004 0.000 1.088 201 M CB 0.242 32.719 32.600 -0.204 0.000 1.639 201 M HN 0.026 nan 8.290 nan 0.000 0.447 202 E N 3.082 123.399 120.200 0.196 0.000 2.373 202 E HA 0.228 4.578 4.350 -0.001 0.000 0.263 202 E C -2.307 174.531 176.600 0.397 0.000 1.073 202 E CA -1.747 54.809 56.400 0.260 0.000 0.894 202 E CB 0.163 29.966 29.700 0.172 0.000 1.008 202 E HN 0.304 nan 8.360 nan 0.000 0.420 203 P HA 0.034 nan 4.420 nan 0.000 0.271 203 P C -1.011 176.385 177.300 0.160 0.000 1.226 203 P CA 0.050 63.234 63.100 0.140 0.000 0.765 203 P CB 0.682 32.273 31.700 -0.182 0.000 0.835 204 A N 3.827 126.776 122.820 0.216 0.000 2.477 204 A HA 0.543 4.862 4.320 -0.001 0.000 0.246 204 A C 1.057 178.702 177.584 0.102 0.000 1.078 204 A CA 0.959 53.087 52.037 0.150 0.000 0.770 204 A CB -1.106 18.001 19.000 0.178 0.000 1.011 204 A HN 0.827 nan 8.150 nan 0.000 0.494 205 G N 0.970 109.812 108.800 0.071 0.000 2.615 205 G HA2 0.018 3.977 3.960 -0.001 0.000 0.218 205 G HA3 0.018 3.977 3.960 -0.001 0.000 0.218 205 G C -0.038 174.884 174.900 0.038 0.000 1.339 205 G CA -0.107 45.026 45.100 0.056 0.000 0.884 205 G HN 1.672 nan 8.290 nan 0.000 0.559 206 S N 0.672 116.390 115.700 0.030 0.000 2.078 206 S HA 0.527 4.996 4.470 -0.001 0.000 0.168 206 S C 0.218 174.828 174.600 0.016 0.000 1.542 206 S CA -0.090 58.111 58.200 0.002 0.000 1.223 206 S CB 0.915 64.094 63.200 -0.034 0.000 1.152 206 S HN 0.617 nan 8.310 nan 0.000 0.452 207 Q N -0.099 119.731 119.800 0.051 0.000 2.038 207 Q HA 0.249 4.588 4.340 -0.001 0.000 0.240 207 Q C 1.572 177.619 176.000 0.078 0.000 0.831 207 Q CA -0.370 55.495 55.803 0.104 0.000 1.068 207 Q CB 0.477 29.298 28.738 0.140 0.000 1.241 207 Q HN 0.558 nan 8.270 nan 0.000 0.435 208 G N 0.044 108.867 108.800 0.038 0.000 2.479 208 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 208 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 208 G C 1.014 175.937 174.900 0.038 0.000 1.115 208 G CA 1.200 46.304 45.100 0.007 0.000 0.757 208 G HN 0.250 nan 8.290 nan 0.000 0.560 209 V N -2.263 117.716 119.914 0.110 0.000 3.054 209 V HA 0.182 4.301 4.120 -0.001 0.000 0.227 209 V C 1.660 177.911 176.094 0.262 0.000 1.252 209 V CA -0.078 62.324 62.300 0.170 0.000 1.279 209 V CB -0.415 31.536 31.823 0.213 0.000 1.118 209 V HN 0.359 nan 8.190 nan 0.000 0.504 210 W N 2.344 123.652 121.300 0.012 0.000 2.982 210 W HA 0.420 5.079 4.660 -0.002 0.000 0.239 210 W C 1.109 177.651 176.519 0.038 0.000 1.303 210 W CA 0.286 57.648 57.345 0.027 0.000 1.448 210 W CB -0.875 28.605 29.460 0.034 0.000 1.133 210 W HN 0.277 nan 8.180 nan 0.000 0.698 211 G N -0.581 108.339 108.800 0.201 0.000 2.432 211 G HA2 0.366 4.325 3.960 -0.001 0.000 0.331 211 G HA3 0.366 4.325 3.960 -0.001 0.000 0.331 211 G C 0.261 175.186 174.900 0.043 0.000 1.170 211 G CA -0.697 44.486 45.100 0.139 0.000 0.943 211 G HN 0.000 nan 8.290 nan 0.000 0.483 212 L N 0.292 121.508 121.223 -0.010 0.000 1.997 212 L HA 0.036 4.375 4.340 -0.001 0.000 0.216 212 L C 0.664 177.393 176.870 -0.234 0.000 1.074 212 L CA 2.395 57.111 54.840 -0.208 0.000 0.763 212 L CB -0.222 41.550 42.059 -0.479 0.000 0.890 212 L HN 0.660 nan 8.230 nan 0.000 0.434 213 D N -3.979 116.349 120.400 -0.121 0.000 2.661 213 D HA 0.178 4.817 4.640 -0.001 0.000 0.228 213 D C 0.245 176.556 176.300 0.020 0.000 1.210 213 D CA -0.443 53.548 54.000 -0.016 0.000 0.826 213 D CB 1.259 42.147 40.800 0.146 0.000 1.542 213 D HN -0.091 nan 8.370 nan 0.000 0.447 214 D N 0.792 121.135 120.400 -0.094 0.000 2.144 214 D HA -0.040 4.600 4.640 -0.001 0.000 0.199 214 D C 0.779 176.802 176.300 -0.462 0.000 0.984 214 D CA 1.418 55.148 54.000 -0.450 0.000 0.834 214 D CB 0.118 40.380 40.800 -0.896 0.000 0.955 214 D HN 0.366 nan 8.370 nan 0.000 0.465 215 F N -1.099 119.044 119.950 0.322 0.000 2.671 215 F HA 0.246 4.773 4.527 -0.001 0.000 0.303 215 F C 0.762 176.860 175.800 0.496 0.000 0.935 215 F CA -0.295 57.971 58.000 0.442 0.000 1.136 215 F CB 0.243 39.502 39.000 0.433 0.000 0.929 215 F HN -0.319 nan 8.300 nan 0.000 0.659 216 Q N -0.473 119.709 119.800 0.637 0.000 2.297 216 Q HA 0.433 4.772 4.340 -0.001 0.000 0.269 216 Q C -0.287 176.096 176.000 0.639 0.000 1.051 216 Q CA -0.334 55.827 55.803 0.596 0.000 0.869 216 Q CB 2.552 31.536 28.738 0.411 0.000 1.346 216 Q HN 0.285 nan 8.270 nan 0.000 0.457 217 F N -0.787 119.424 119.950 0.436 0.000 1.890 217 F HA 0.144 4.671 4.527 -0.001 0.000 0.261 217 F C 1.515 177.374 175.800 0.098 0.000 1.066 217 F CA 0.025 58.254 58.000 0.382 0.000 1.235 217 F CB 0.189 39.400 39.000 0.351 0.000 1.548 217 F HN 0.388 nan 8.300 nan 0.000 0.593 218 L N 2.310 123.611 121.223 0.131 0.000 2.054 218 L HA -0.233 4.106 4.340 -0.001 0.000 0.220 218 L C -0.898 175.714 176.870 -0.430 0.000 1.081 218 L CA 2.010 56.563 54.840 -0.477 0.000 0.780 218 L CB -1.974 39.674 42.059 -0.684 0.000 0.893 218 L HN 0.184 nan 8.230 nan 0.000 0.438 219 P HA -0.162 nan 4.420 nan 0.000 0.226 219 P C 1.355 178.531 177.300 -0.207 0.000 1.153 219 P CA 1.407 64.490 63.100 -0.028 0.000 0.777 219 P CB -0.058 31.608 31.700 -0.056 0.000 0.794 220 F N -0.529 119.343 119.950 -0.131 0.000 2.416 220 F HA 0.055 4.582 4.527 -0.001 0.000 0.296 220 F C 2.435 178.330 175.800 0.158 0.000 1.099 220 F CA 0.712 58.570 58.000 -0.236 0.000 1.427 220 F CB -0.889 37.840 39.000 -0.453 0.000 1.079 220 F HN -0.214 nan 8.300 nan 0.000 0.536 221 I N -1.421 119.256 120.570 0.178 0.000 2.206 221 I HA -0.214 3.955 4.170 -0.001 0.000 0.239 221 I C 2.077 178.320 176.117 0.211 0.000 1.078 221 I CA 0.802 62.188 61.300 0.143 0.000 1.367 221 I CB -0.576 37.372 38.000 -0.086 0.000 1.078 221 I HN 0.096 nan 8.210 nan 0.000 0.413 222 W N 1.520 122.876 121.300 0.092 0.000 2.342 222 W HA -0.074 4.585 4.660 -0.002 0.000 0.297 222 W C 2.570 179.168 176.519 0.131 0.000 1.213 222 W CA 1.317 58.696 57.345 0.058 0.000 1.251 222 W CB -1.763 27.696 29.460 -0.002 0.000 1.136 222 W HN 0.193 nan 8.180 nan 0.000 0.526 223 G N 0.404 109.438 108.800 0.390 0.000 2.402 223 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 223 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 223 G C 1.697 176.717 174.900 0.200 0.000 1.162 223 G CA 1.957 47.260 45.100 0.338 0.000 0.777 223 G HN 0.297 nan 8.290 nan 0.000 0.539 224 S N 0.431 116.336 115.700 0.340 0.000 2.383 224 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 224 S C 2.369 176.982 174.600 0.021 0.000 1.030 224 S CA 1.832 60.067 58.200 0.057 0.000 1.002 224 S CB -0.527 62.895 63.200 0.370 0.000 0.829 224 S HN 0.276 nan 8.310 nan 0.000 0.467 225 S N 1.126 116.905 115.700 0.131 0.000 2.406 225 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 225 S C 2.142 176.775 174.600 0.054 0.000 1.020 225 S CA 0.940 59.203 58.200 0.105 0.000 0.965 225 S CB -0.535 62.750 63.200 0.143 0.000 0.798 225 S HN 0.653 nan 8.310 nan 0.000 0.488 226 Q N -0.109 119.742 119.800 0.083 0.000 2.152 226 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 226 Q C 1.721 177.736 176.000 0.024 0.000 0.985 226 Q CA 1.365 57.245 55.803 0.127 0.000 0.863 226 Q CB -0.161 28.718 28.738 0.236 0.000 0.904 226 Q HN 0.510 nan 8.270 nan 0.000 0.422 227 L N 0.195 121.267 121.223 -0.251 0.000 2.585 227 L HA 0.157 4.496 4.340 -0.001 0.000 0.226 227 L C 0.395 177.117 176.870 -0.247 0.000 1.113 227 L CA -0.419 54.089 54.840 -0.555 0.000 0.876 227 L CB 0.354 41.421 42.059 -1.653 0.000 1.072 227 L HN 0.120 nan 8.230 nan 0.000 0.468 228 I N 1.353 121.902 120.570 -0.035 0.000 2.741 228 I HA -0.150 4.019 4.170 -0.001 0.000 0.288 228 I C 0.363 176.539 176.117 0.099 0.000 1.192 228 I CA 0.478 61.843 61.300 0.109 0.000 1.426 228 I CB 0.117 38.176 38.000 0.097 0.000 1.367 228 I HN 0.269 nan 8.210 nan 0.000 0.563 229 D N 2.332 122.815 120.400 0.137 0.000 3.041 229 D HA -0.264 4.375 4.640 -0.001 0.000 0.220 229 D C 0.289 176.657 176.300 0.113 0.000 1.157 229 D CA 0.867 54.931 54.000 0.107 0.000 0.876 229 D CB -1.802 39.034 40.800 0.061 0.000 1.107 229 D HN 0.737 nan 8.370 nan 0.000 0.422 230 H N 0.725 119.823 119.070 0.048 0.000 3.034 230 H HA 0.118 4.673 4.556 -0.001 0.000 0.324 230 H C -0.877 174.487 175.328 0.059 0.000 1.015 230 H CA -0.501 55.565 56.048 0.029 0.000 1.429 230 H CB 1.015 30.742 29.762 -0.057 0.000 1.429 230 H HN -0.097 nan 8.280 nan 0.000 0.585 231 P HA -0.171 nan 4.420 nan 0.000 0.225 231 P C 0.137 177.615 177.300 0.296 0.000 1.148 231 P CA 1.328 64.502 63.100 0.124 0.000 0.779 231 P CB 0.230 31.942 31.700 0.021 0.000 0.780 232 Y N -0.576 119.932 120.300 0.346 0.000 2.820 232 Y HA 0.295 4.844 4.550 -0.001 0.000 0.261 232 Y C 0.719 176.538 175.900 -0.135 0.000 1.123 232 Y CA -0.295 57.877 58.100 0.120 0.000 1.217 232 Y CB -0.061 38.450 38.460 0.085 0.000 1.432 232 Y HN -0.361 nan 8.280 nan 0.000 0.461 233 L N 3.801 124.775 121.223 -0.416 0.000 2.433 233 L HA 0.189 4.529 4.340 -0.001 0.000 0.284 233 L C -0.303 176.533 176.870 -0.057 0.000 1.120 233 L CA 0.382 54.799 54.840 -0.706 0.000 0.879 233 L CB 0.196 41.748 42.059 -0.846 0.000 1.232 233 L HN 0.233 nan 8.230 nan 0.000 0.454 234 E N 4.626 124.816 120.200 -0.017 0.000 2.250 234 E HA 0.226 4.575 4.350 -0.001 0.000 0.265 234 E C -1.675 174.773 176.600 -0.254 0.000 1.033 234 E CA -1.923 54.437 56.400 -0.066 0.000 0.888 234 E CB 1.140 30.781 29.700 -0.098 0.000 1.151 234 E HN 0.250 nan 8.360 nan 0.000 0.412 235 P HA -0.231 nan 4.420 nan 0.000 0.217 235 P C 0.923 177.843 177.300 -0.634 0.000 1.148 235 P CA 1.491 63.950 63.100 -1.068 0.000 0.828 235 P CB -0.020 31.039 31.700 -1.068 0.000 0.783 236 R N -1.436 118.715 120.500 -0.581 0.000 2.357 236 R HA -0.084 4.255 4.340 -0.001 0.000 0.202 236 R C 1.436 177.370 176.300 -0.610 0.000 1.047 236 R CA 1.028 56.739 56.100 -0.649 0.000 1.034 236 R CB -1.147 28.812 30.300 -0.567 0.000 0.875 236 R HN 0.384 nan 8.270 nan 0.000 0.473 237 H N 0.326 119.200 119.070 -0.328 0.000 2.547 237 H HA -0.008 4.548 4.556 -0.001 0.000 0.272 237 H C 1.390 176.689 175.328 -0.047 0.000 0.971 237 H CA 0.832 56.779 56.048 -0.169 0.000 1.245 237 H CB 0.074 29.761 29.762 -0.125 0.000 1.440 237 H HN 0.416 nan 8.280 nan 0.000 0.540 238 F N 1.604 121.583 119.950 0.048 0.000 2.604 238 F HA -0.026 4.500 4.527 -0.001 0.000 0.298 238 F C 1.739 177.530 175.800 -0.015 0.000 1.131 238 F CA 0.350 58.427 58.000 0.129 0.000 1.457 238 F CB -0.824 38.380 39.000 0.341 0.000 1.095 238 F HN -0.086 nan 8.300 nan 0.000 0.574 239 V N -2.088 117.609 119.914 -0.361 0.000 3.647 239 V HA 0.175 4.294 4.120 -0.001 0.000 0.279 239 V C -0.107 175.907 176.094 -0.132 0.000 1.314 239 V CA 0.181 62.221 62.300 -0.434 0.000 1.125 239 V CB -0.954 30.424 31.823 -0.741 0.000 0.907 239 V HN 0.209 nan 8.190 nan 0.000 0.434 240 D N 0.971 121.333 120.400 -0.063 0.000 2.339 240 D HA 0.194 4.834 4.640 -0.001 0.000 0.241 240 D C 1.224 177.587 176.300 0.104 0.000 1.183 240 D CA -0.002 54.007 54.000 0.015 0.000 0.859 240 D CB 1.176 41.977 40.800 0.003 0.000 1.067 240 D HN 0.340 nan 8.370 nan 0.000 0.484 241 E N 2.566 122.833 120.200 0.113 0.000 2.077 241 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 241 E C 1.405 178.090 176.600 0.142 0.000 0.989 241 E CA 0.917 57.401 56.400 0.140 0.000 0.800 241 E CB 0.234 30.011 29.700 0.128 0.000 0.746 241 E HN 0.491 nan 8.360 nan 0.000 0.452 242 K N 0.519 120.996 120.400 0.127 0.000 2.032 242 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 242 K C 2.199 178.899 176.600 0.167 0.000 1.048 242 K CA 1.179 57.546 56.287 0.134 0.000 0.927 242 K CB -0.186 32.384 32.500 0.117 0.000 0.712 242 K HN 0.049 nan 8.250 nan 0.000 0.441 243 A N 0.894 123.826 122.820 0.187 0.000 1.892 243 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 243 A C 2.359 180.080 177.584 0.228 0.000 1.188 243 A CA 1.819 53.988 52.037 0.220 0.000 0.631 243 A CB -0.813 18.339 19.000 0.253 0.000 0.822 243 A HN 0.100 nan 8.150 nan 0.000 0.447 244 V N 0.796 120.853 119.914 0.238 0.000 2.261 244 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 244 V C 2.331 178.610 176.094 0.308 0.000 1.047 244 V CA 2.186 64.650 62.300 0.273 0.000 1.015 244 V CB -1.031 30.946 31.823 0.257 0.000 0.642 244 V HN 0.553 nan 8.190 nan 0.000 0.446 245 N N 0.304 119.155 118.700 0.251 0.000 2.149 245 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 245 N C 1.767 177.476 175.510 0.331 0.000 1.019 245 N CA 1.498 54.720 53.050 0.287 0.000 0.857 245 N CB -0.250 38.343 38.487 0.176 0.000 0.997 245 N HN 0.632 nan 8.380 nan 0.000 0.426 246 E N -0.464 119.875 120.200 0.230 0.000 2.442 246 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 246 E C 0.550 177.236 176.600 0.143 0.000 1.030 246 E CA 0.323 56.819 56.400 0.161 0.000 0.869 246 E CB 0.198 29.981 29.700 0.139 0.000 0.857 246 E HN 0.399 nan 8.360 nan 0.000 0.505 247 N N -0.117 118.701 118.700 0.197 0.000 2.129 247 N HA -0.018 4.721 4.740 -0.001 0.000 0.222 247 N C 1.306 176.940 175.510 0.207 0.000 1.303 247 N CA 0.192 53.371 53.050 0.214 0.000 0.897 247 N CB 0.413 39.076 38.487 0.294 0.000 1.093 247 N HN 0.317 nan 8.380 nan 0.000 0.501 248 H N 1.346 120.520 119.070 0.173 0.000 2.422 248 H HA 0.093 4.648 4.556 -0.002 0.000 0.298 248 H C 1.657 177.026 175.328 0.067 0.000 1.098 248 H CA 1.193 57.330 56.048 0.150 0.000 1.315 248 H CB 0.113 29.956 29.762 0.136 0.000 1.382 248 H HN -0.195 nan 8.280 nan 0.000 0.523 249 K N 0.448 120.503 120.400 -0.576 0.000 2.144 249 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 249 K C 1.017 177.465 176.600 -0.253 0.000 1.047 249 K CA 1.633 57.688 56.287 -0.387 0.000 0.927 249 K CB -0.220 32.083 32.500 -0.329 0.000 0.716 249 K HN 0.585 nan 8.250 nan 0.000 0.454 250 D N -1.870 118.352 120.400 -0.295 0.000 2.423 250 D HA 0.027 4.667 4.640 -0.001 0.000 0.208 250 D C -0.362 175.504 176.300 -0.722 0.000 1.068 250 D CA 0.244 53.916 54.000 -0.547 0.000 0.860 250 D CB 0.366 40.725 40.800 -0.734 0.000 0.992 250 D HN 0.081 nan 8.370 nan 0.000 0.504 251 Y N 0.616 120.877 120.300 -0.065 0.000 2.326 251 Y HA 0.286 4.836 4.550 -0.001 0.000 0.331 251 Y C 1.149 177.057 175.900 0.013 0.000 0.962 251 Y CA -0.550 57.522 58.100 -0.046 0.000 1.167 251 Y CB 1.596 40.030 38.460 -0.043 0.000 1.148 251 Y HN -0.290 nan 8.280 nan 0.000 0.463 252 M N 2.199 121.883 119.600 0.140 0.000 2.117 252 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 252 M C 1.683 178.043 176.300 0.099 0.000 1.065 252 M CA 1.895 57.262 55.300 0.111 0.000 1.114 252 M CB -0.110 32.579 32.600 0.149 0.000 1.361 252 M HN 0.844 nan 8.290 nan 0.000 0.408 253 F N 0.931 120.880 119.950 -0.003 0.000 2.091 253 F HA -0.315 4.211 4.527 -0.001 0.000 0.299 253 F C 1.815 177.628 175.800 0.022 0.000 1.103 253 F CA 1.859 59.830 58.000 -0.048 0.000 1.228 253 F CB -0.152 38.780 39.000 -0.113 0.000 0.984 253 F HN 0.094 nan 8.300 nan 0.000 0.477 254 L N -0.342 121.103 121.223 0.371 0.000 2.056 254 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 254 L C 2.367 179.397 176.870 0.267 0.000 1.078 254 L CA 1.590 56.642 54.840 0.353 0.000 0.749 254 L CB -0.811 41.464 42.059 0.361 0.000 0.901 254 L HN 0.146 nan 8.230 nan 0.000 0.433 255 E N 0.121 120.453 120.200 0.221 0.000 2.065 255 E HA -0.260 4.089 4.350 -0.001 0.000 0.201 255 E C 2.274 178.935 176.600 0.102 0.000 1.016 255 E CA 2.250 58.746 56.400 0.160 0.000 0.818 255 E CB -0.357 29.416 29.700 0.122 0.000 0.749 255 E HN 0.439 nan 8.360 nan 0.000 0.453 256 C N 0.329 119.632 119.300 0.004 0.000 2.393 256 C HA -0.195 4.264 4.460 -0.001 0.000 0.276 256 C C 2.521 177.628 174.990 0.194 0.000 1.215 256 C CA 0.821 59.826 59.018 -0.022 0.000 1.743 256 C CB -1.103 26.350 27.740 -0.478 0.000 2.044 256 C HN 0.512 nan 8.230 nan 0.000 0.464 257 I N 0.583 121.288 120.570 0.225 0.000 2.113 257 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 257 I C 2.462 178.756 176.117 0.295 0.000 1.064 257 I CA 1.690 63.204 61.300 0.358 0.000 1.320 257 I CB -1.751 36.521 38.000 0.454 0.000 1.028 257 I HN 0.321 nan 8.210 nan 0.000 0.406 258 L N 0.526 121.878 121.223 0.215 0.000 2.043 258 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 258 L C 2.467 179.418 176.870 0.136 0.000 1.075 258 L CA 1.823 56.733 54.840 0.118 0.000 0.752 258 L CB -0.977 41.050 42.059 -0.053 0.000 0.891 258 L HN 0.174 nan 8.230 nan 0.000 0.432 259 F N -0.064 119.897 119.950 0.018 0.000 2.171 259 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 259 F C 2.134 177.947 175.800 0.020 0.000 1.090 259 F CA 1.803 59.806 58.000 0.005 0.000 1.293 259 F CB -0.310 38.689 39.000 -0.001 0.000 1.013 259 F HN 0.120 nan 8.300 nan 0.000 0.486 260 I N -0.102 120.456 120.570 -0.021 0.000 2.163 260 I HA -0.309 3.860 4.170 -0.001 0.000 0.240 260 I C 2.475 178.466 176.117 -0.209 0.000 1.081 260 I CA 1.902 63.107 61.300 -0.158 0.000 1.353 260 I CB -1.252 36.757 38.000 0.016 0.000 1.054 260 I HN 0.236 nan 8.210 nan 0.000 0.407 261 T N -1.983 112.557 114.554 -0.024 0.000 2.915 261 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 261 T C 1.599 176.249 174.700 -0.083 0.000 1.071 261 T CA 1.163 63.258 62.100 -0.009 0.000 1.132 261 T CB -0.336 68.651 68.868 0.198 0.000 0.878 261 T HN 0.334 nan 8.240 nan 0.000 0.479 262 E N -0.262 119.877 120.200 -0.101 0.000 2.285 262 E HA 0.094 4.443 4.350 -0.001 0.000 0.194 262 E C 1.926 178.413 176.600 -0.189 0.000 0.997 262 E CA 0.600 56.932 56.400 -0.114 0.000 0.845 262 E CB 0.009 29.666 29.700 -0.072 0.000 0.782 262 E HN 0.397 nan 8.360 nan 0.000 0.491 263 M N 0.104 119.522 119.600 -0.304 0.000 2.556 263 M HA 0.116 4.596 4.480 -0.001 0.000 0.264 263 M C 0.496 176.620 176.300 -0.295 0.000 1.163 263 M CA 0.828 55.931 55.300 -0.329 0.000 1.186 263 M CB -0.047 32.250 32.600 -0.505 0.000 1.321 263 M HN -0.190 nan 8.290 nan 0.000 0.485 264 K N 1.418 121.583 120.400 -0.391 0.000 2.118 264 K HA 0.344 4.663 4.320 -0.001 0.000 0.264 264 K C 0.026 176.386 176.600 -0.401 0.000 1.000 264 K CA -0.150 55.859 56.287 -0.463 0.000 0.929 264 K CB 1.050 33.091 32.500 -0.765 0.000 1.021 264 K HN 0.184 nan 8.250 nan 0.000 0.463 265 T N -1.629 112.774 114.554 -0.251 0.000 2.940 265 T HA 0.724 5.073 4.350 -0.001 0.000 0.288 265 T C 0.406 175.106 174.700 -0.001 0.000 1.033 265 T CA -0.349 61.685 62.100 -0.110 0.000 1.033 265 T CB 1.713 70.536 68.868 -0.076 0.000 1.079 265 T HN 0.868 nan 8.240 nan 0.000 0.496 266 G N 1.733 110.558 108.800 0.041 0.000 2.728 266 G HA2 0.037 3.996 3.960 -0.001 0.000 0.294 266 G HA3 0.037 3.996 3.960 -0.001 0.000 0.294 266 G C -3.056 171.925 174.900 0.134 0.000 1.342 266 G CA -0.936 44.204 45.100 0.066 0.000 0.866 266 G HN 0.857 nan 8.290 nan 0.000 0.534 267 P HA 0.394 nan 4.420 nan 0.000 0.271 267 P C 0.777 177.928 177.300 -0.248 0.000 1.218 267 P CA -0.463 62.597 63.100 -0.066 0.000 0.780 267 P CB 0.391 31.993 31.700 -0.163 0.000 0.901 268 F N 2.664 122.367 119.950 -0.412 0.000 2.046 268 F HA -0.281 4.246 4.527 -0.001 0.000 0.297 268 F C 2.362 177.728 175.800 -0.722 0.000 1.123 268 F CA 2.319 59.931 58.000 -0.647 0.000 1.199 268 F CB -0.708 38.242 39.000 -0.083 0.000 0.972 268 F HN 0.376 nan 8.300 nan 0.000 0.474 269 A N -0.188 122.203 122.820 -0.714 0.000 2.009 269 A HA -0.276 4.043 4.320 -0.001 0.000 0.222 269 A C 2.114 179.418 177.584 -0.468 0.000 1.175 269 A CA 2.235 53.719 52.037 -0.921 0.000 0.651 269 A CB -0.743 17.343 19.000 -1.525 0.000 0.815 269 A HN 0.554 nan 8.150 nan 0.000 0.459 270 E N -0.861 119.076 120.200 -0.439 0.000 2.033 270 E HA -0.136 4.213 4.350 -0.001 0.000 0.189 270 E C 1.833 178.315 176.600 -0.198 0.000 0.979 270 E CA 1.621 57.866 56.400 -0.258 0.000 0.802 270 E CB -0.486 29.107 29.700 -0.179 0.000 0.763 270 E HN 1.058 nan 8.360 nan 0.000 0.449 271 H N -1.077 117.883 119.070 -0.183 0.000 2.551 271 H HA 0.289 4.844 4.556 -0.001 0.000 0.266 271 H C 0.262 175.464 175.328 -0.211 0.000 0.964 271 H CA 0.356 56.293 56.048 -0.185 0.000 1.180 271 H CB 0.327 29.966 29.762 -0.205 0.000 1.408 271 H HN -0.178 nan 8.280 nan 0.000 0.563 272 S N 0.035 115.521 115.700 -0.358 0.000 2.512 272 S HA 0.083 4.552 4.470 -0.001 0.000 0.161 272 S C 0.299 174.917 174.600 0.030 0.000 1.383 272 S CA -0.592 57.494 58.200 -0.190 0.000 1.248 272 S CB 0.095 63.042 63.200 -0.422 0.000 1.488 272 S HN 0.460 nan 8.310 nan 0.000 0.382 273 N N 2.028 120.740 118.700 0.021 0.000 2.223 273 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 273 N C 1.900 177.512 175.510 0.169 0.000 1.016 273 N CA 1.515 54.627 53.050 0.104 0.000 0.863 273 N CB 0.135 38.622 38.487 -0.001 0.000 0.983 273 N HN 0.402 nan 8.380 nan 0.000 0.429 274 Q N 0.104 119.961 119.800 0.094 0.000 2.016 274 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 274 Q C 2.213 178.312 176.000 0.165 0.000 0.978 274 Q CA 1.107 56.955 55.803 0.075 0.000 0.833 274 Q CB -0.396 28.347 28.738 0.008 0.000 0.895 274 Q HN 0.472 nan 8.270 nan 0.000 0.427 275 L N -0.162 121.210 121.223 0.248 0.000 2.046 275 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 275 L C 2.376 179.595 176.870 0.581 0.000 1.077 275 L CA 1.104 56.234 54.840 0.483 0.000 0.747 275 L CB -0.657 41.768 42.059 0.610 0.000 0.896 275 L HN 0.419 nan 8.230 nan 0.000 0.432 276 W N 1.822 123.347 121.300 0.375 0.000 2.317 276 W HA -0.304 4.355 4.660 -0.002 0.000 0.318 276 W C 2.081 178.596 176.519 -0.008 0.000 1.227 276 W CA 2.362 59.797 57.345 0.150 0.000 1.269 276 W CB -0.373 29.181 29.460 0.157 0.000 1.155 276 W HN 0.277 nan 8.180 nan 0.000 0.484 277 N N 0.238 118.993 118.700 0.093 0.000 2.188 277 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 277 N C 1.785 177.225 175.510 -0.117 0.000 1.018 277 N CA 1.625 54.636 53.050 -0.066 0.000 0.858 277 N CB -0.420 38.087 38.487 0.033 0.000 0.989 277 N HN 0.083 nan 8.380 nan 0.000 0.426 278 I N 0.614 121.188 120.570 0.007 0.000 2.454 278 I HA -0.231 3.938 4.170 -0.001 0.000 0.254 278 I C 2.175 178.250 176.117 -0.069 0.000 1.156 278 I CA 0.814 62.141 61.300 0.044 0.000 1.433 278 I CB -0.218 37.907 38.000 0.210 0.000 1.082 278 I HN 0.241 nan 8.210 nan 0.000 0.432 279 S N 0.754 116.280 115.700 -0.290 0.000 2.481 279 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 279 S C 1.900 176.111 174.600 -0.648 0.000 0.996 279 S CA 0.655 58.385 58.200 -0.783 0.000 0.942 279 S CB -0.218 62.145 63.200 -1.396 0.000 0.768 279 S HN 0.377 nan 8.310 nan 0.000 0.520 280 A N 0.890 123.407 122.820 -0.506 0.000 2.275 280 A HA 0.513 4.832 4.320 -0.001 0.000 0.212 280 A C 0.650 178.051 177.584 -0.305 0.000 1.201 280 A CA -0.223 51.562 52.037 -0.420 0.000 0.843 280 A CB -0.186 18.582 19.000 -0.387 0.000 0.873 280 A HN 0.367 nan 8.150 nan 0.000 0.492 281 V N 1.704 121.449 119.914 -0.282 0.000 2.479 281 V HA 0.071 4.190 4.120 -0.001 0.000 0.281 281 V C -1.274 174.648 176.094 -0.287 0.000 1.031 281 V CA -0.740 61.425 62.300 -0.225 0.000 1.038 281 V CB 0.973 32.695 31.823 -0.169 0.000 0.981 281 V HN 0.298 nan 8.190 nan 0.000 0.478 282 P HA -0.098 nan 4.420 nan 0.000 0.216 282 P C 0.521 177.664 177.300 -0.261 0.000 1.153 282 P CA 1.177 64.142 63.100 -0.225 0.000 0.858 282 P CB 0.181 31.793 31.700 -0.147 0.000 0.789 283 S N -2.980 112.588 115.700 -0.219 0.000 2.566 283 S HA 0.270 4.739 4.470 -0.001 0.000 0.298 283 S C 0.199 174.695 174.600 -0.175 0.000 1.083 283 S CA -0.864 57.225 58.200 -0.185 0.000 0.978 283 S CB 0.486 63.655 63.200 -0.052 0.000 1.073 283 S HN 0.030 nan 8.310 nan 0.000 0.491 284 W N 1.365 122.632 121.300 -0.056 0.000 2.425 284 W HA 0.025 4.684 4.660 -0.001 0.000 0.277 284 W C 2.898 179.404 176.519 -0.023 0.000 1.231 284 W CA 0.936 58.240 57.345 -0.068 0.000 1.248 284 W CB -0.324 29.079 29.460 -0.096 0.000 1.117 284 W HN 0.805 nan 8.180 nan 0.000 0.568 285 S N 0.727 116.550 115.700 0.205 0.000 2.369 285 S HA -0.250 4.220 4.470 -0.001 0.000 0.225 285 S C 2.106 176.770 174.600 0.106 0.000 1.043 285 S CA 1.803 60.083 58.200 0.132 0.000 1.074 285 S CB -0.245 63.007 63.200 0.087 0.000 0.962 285 S HN 0.049 nan 8.310 nan 0.000 0.433 286 K N 0.736 121.174 120.400 0.064 0.000 2.057 286 K HA 0.053 4.372 4.320 -0.001 0.000 0.206 286 K C 2.191 178.830 176.600 0.066 0.000 1.050 286 K CA 0.893 57.208 56.287 0.047 0.000 0.935 286 K CB -1.264 31.240 32.500 0.006 0.000 0.715 286 K HN 0.354 nan 8.250 nan 0.000 0.439 287 V N 3.009 122.958 119.914 0.058 0.000 2.252 287 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 287 V C 2.459 178.671 176.094 0.196 0.000 1.056 287 V CA 2.127 64.494 62.300 0.111 0.000 1.022 287 V CB -0.624 31.250 31.823 0.085 0.000 0.641 287 V HN 0.497 nan 8.190 nan 0.000 0.445 288 N N -0.473 118.360 118.700 0.221 0.000 2.069 288 N HA -0.256 4.483 4.740 -0.001 0.000 0.191 288 N C 1.993 177.609 175.510 0.177 0.000 1.031 288 N CA 2.068 55.251 53.050 0.221 0.000 0.852 288 N CB -0.044 38.565 38.487 0.203 0.000 1.018 288 N HN 0.614 nan 8.380 nan 0.000 0.423 289 Q N -0.250 119.633 119.800 0.139 0.000 2.050 289 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 289 Q C 2.184 178.262 176.000 0.131 0.000 0.980 289 Q CA 1.639 57.512 55.803 0.118 0.000 0.840 289 Q CB -0.390 28.401 28.738 0.088 0.000 0.898 289 Q HN 0.488 nan 8.270 nan 0.000 0.424 290 G N 0.718 109.595 108.800 0.130 0.000 2.440 290 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 290 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 290 G C 1.344 176.358 174.900 0.190 0.000 1.154 290 G CA 0.671 45.852 45.100 0.135 0.000 0.767 290 G HN 0.202 nan 8.290 nan 0.000 0.552 291 L N 0.065 121.428 121.223 0.233 0.000 2.191 291 L HA -0.016 4.324 4.340 -0.001 0.000 0.212 291 L C 2.736 179.830 176.870 0.373 0.000 1.103 291 L CA 0.538 55.584 54.840 0.342 0.000 0.769 291 L CB -0.258 42.008 42.059 0.346 0.000 0.908 291 L HN 0.224 nan 8.230 nan 0.000 0.438 292 I N -0.964 119.760 120.570 0.255 0.000 2.233 292 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 292 I C 2.721 178.963 176.117 0.208 0.000 1.093 292 I CA 0.969 62.404 61.300 0.224 0.000 1.380 292 I CB -0.274 37.821 38.000 0.159 0.000 1.067 292 I HN 0.130 nan 8.210 nan 0.000 0.413 293 R N 0.254 120.857 120.500 0.172 0.000 2.096 293 R HA -0.219 4.120 4.340 -0.001 0.000 0.240 293 R C 2.387 178.782 176.300 0.159 0.000 1.139 293 R CA 1.779 57.964 56.100 0.141 0.000 0.952 293 R CB -0.375 29.995 30.300 0.117 0.000 0.854 293 R HN 0.347 nan 8.270 nan 0.000 0.436 294 M N -0.647 119.088 119.600 0.224 0.000 2.159 294 M HA -0.219 4.260 4.480 -0.001 0.000 0.263 294 M C 1.997 178.422 176.300 0.209 0.000 1.063 294 M CA 1.545 57.013 55.300 0.281 0.000 1.110 294 M CB -0.139 32.711 32.600 0.416 0.000 1.374 294 M HN 0.141 nan 8.290 nan 0.000 0.411 295 Y N 0.998 121.268 120.300 -0.051 0.000 2.242 295 Y HA -0.194 4.355 4.550 -0.002 0.000 0.291 295 Y C 1.956 177.725 175.900 -0.220 0.000 1.137 295 Y CA 1.641 59.410 58.100 -0.552 0.000 1.181 295 Y CB -0.173 38.019 38.460 -0.447 0.000 0.989 295 Y HN 0.142 nan 8.280 nan 0.000 0.527 296 K N -0.229 120.139 120.400 -0.053 0.000 1.984 296 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 296 K C 2.410 178.985 176.600 -0.040 0.000 1.046 296 K CA 1.243 57.506 56.287 -0.040 0.000 0.934 296 K CB -0.545 31.998 32.500 0.071 0.000 0.717 296 K HN 0.300 nan 8.250 nan 0.000 0.438 297 A N 1.741 124.570 122.820 0.014 0.000 1.873 297 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 297 A C 1.918 179.522 177.584 0.034 0.000 1.193 297 A CA 1.750 53.810 52.037 0.039 0.000 0.629 297 A CB -0.394 18.651 19.000 0.076 0.000 0.826 297 A HN 0.303 nan 8.150 nan 0.000 0.447 298 E N -2.346 117.870 120.200 0.027 0.000 2.447 298 E HA 0.041 4.391 4.350 -0.001 0.000 0.195 298 E C 1.476 178.073 176.600 -0.006 0.000 1.028 298 E CA 0.513 56.953 56.400 0.067 0.000 0.876 298 E CB 0.257 30.075 29.700 0.197 0.000 0.885 298 E HN 0.665 nan 8.360 nan 0.000 0.500 299 C N -0.961 118.238 119.300 -0.169 0.000 2.726 299 C HA 0.226 4.685 4.460 -0.001 0.000 0.380 299 C C 2.201 177.064 174.990 -0.212 0.000 1.691 299 C CA -0.235 58.642 59.018 -0.236 0.000 2.388 299 C CB -0.636 26.811 27.740 -0.488 0.000 2.227 299 C HN 0.243 nan 8.230 nan 0.000 0.647 300 L N 1.028 122.076 121.223 -0.291 0.000 2.093 300 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 300 L C 1.780 178.780 176.870 0.217 0.000 1.085 300 L CA 1.663 56.504 54.840 0.002 0.000 0.755 300 L CB -0.613 41.481 42.059 0.058 0.000 0.904 300 L HN 0.519 nan 8.230 nan 0.000 0.435 301 E N -0.356 119.903 120.200 0.098 0.000 2.451 301 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 301 E C -0.022 176.637 176.600 0.099 0.000 1.027 301 E CA -0.104 56.368 56.400 0.120 0.000 0.914 301 E CB 0.465 30.193 29.700 0.047 0.000 1.054 301 E HN 0.017 nan 8.360 nan 0.000 0.461 302 K N 0.557 120.999 120.400 0.071 0.000 2.293 302 K HA 0.160 4.479 4.320 -0.001 0.000 0.267 302 K C 0.007 176.653 176.600 0.075 0.000 1.010 302 K CA -0.465 55.870 56.287 0.081 0.000 0.875 302 K CB 0.391 32.926 32.500 0.058 0.000 1.106 302 K HN -0.124 nan 8.250 nan 0.000 0.450 303 F N 6.807 126.744 119.950 -0.021 0.000 2.025 303 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 303 F C -1.047 174.713 175.800 -0.066 0.000 1.132 303 F CA 1.541 59.507 58.000 -0.057 0.000 1.191 303 F CB -0.501 38.472 39.000 -0.044 0.000 0.963 303 F HN 0.617 nan 8.300 nan 0.000 0.481 304 P HA -0.181 nan 4.420 nan 0.000 0.217 304 P C 1.853 179.083 177.300 -0.118 0.000 1.148 304 P CA 1.902 64.966 63.100 -0.060 0.000 0.834 304 P CB -0.123 31.626 31.700 0.082 0.000 0.783 305 V N -1.540 118.322 119.914 -0.088 0.000 2.649 305 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 305 V C 2.037 178.053 176.094 -0.130 0.000 1.054 305 V CA 1.293 63.555 62.300 -0.062 0.000 1.073 305 V CB -0.500 31.315 31.823 -0.013 0.000 0.699 305 V HN 0.030 nan 8.190 nan 0.000 0.463 306 I N 0.090 120.524 120.570 -0.226 0.000 4.181 306 I HA 0.041 4.210 4.170 -0.001 0.000 0.331 306 I C 2.266 178.119 176.117 -0.440 0.000 1.312 306 I CA 0.605 61.727 61.300 -0.297 0.000 1.146 306 I CB 0.127 37.935 38.000 -0.319 0.000 1.074 306 I HN 0.410 nan 8.210 nan 0.000 0.402 307 Q N -0.524 118.890 119.800 -0.643 0.000 2.522 307 Q HA -0.202 4.137 4.340 -0.001 0.000 0.216 307 Q C 0.641 176.220 176.000 -0.701 0.000 0.986 307 Q CA 1.650 56.932 55.803 -0.867 0.000 0.901 307 Q CB -0.497 27.287 28.738 -1.591 0.000 0.954 307 Q HN 0.519 nan 8.270 nan 0.000 0.502 308 H N -0.933 117.965 119.070 -0.286 0.000 2.520 308 H HA 0.160 4.715 4.556 -0.002 0.000 0.284 308 H C -0.692 174.524 175.328 -0.186 0.000 1.037 308 H CA -0.543 55.386 56.048 -0.198 0.000 1.168 308 H CB -0.028 29.612 29.762 -0.203 0.000 1.497 308 H HN 0.245 nan 8.280 nan 0.000 0.547 309 F N 2.924 122.676 119.950 -0.330 0.000 2.538 309 F HA 0.082 4.609 4.527 0.000 0.000 0.371 309 F C 0.366 175.844 175.800 -0.537 0.000 1.087 309 F CA -0.262 57.443 58.000 -0.491 0.000 1.250 309 F CB 0.565 39.055 39.000 -0.851 0.000 1.110 309 F HN -0.265 nan 8.300 nan 0.000 0.570 310 K N 6.983 126.986 120.400 -0.661 0.000 2.183 310 K HA 0.296 4.615 4.320 -0.001 0.000 0.274 310 K C -1.290 175.102 176.600 -0.346 0.000 1.009 310 K CA -0.269 55.775 56.287 -0.405 0.000 0.888 310 K CB 0.941 33.149 32.500 -0.487 0.000 1.078 310 K HN 0.424 nan 8.250 nan 0.000 0.459 311 F N 0.331 120.377 119.950 0.160 0.000 2.467 311 F HA 0.533 5.059 4.527 -0.002 0.000 0.336 311 F C 1.086 176.980 175.800 0.157 0.000 1.123 311 F CA -0.423 57.724 58.000 0.244 0.000 0.964 311 F CB 2.111 41.235 39.000 0.207 0.000 1.136 311 F HN 0.631 nan 8.300 nan 0.000 0.447 312 G N 0.486 109.499 108.800 0.355 0.000 3.253 312 G HA2 0.337 4.296 3.960 -0.001 0.000 0.175 312 G HA3 0.337 4.296 3.960 -0.001 0.000 0.175 312 G C 0.328 175.362 174.900 0.223 0.000 1.098 312 G CA 0.078 45.326 45.100 0.247 0.000 0.790 312 G HN 0.508 nan 8.290 nan 0.000 0.648 313 S N -0.514 115.310 115.700 0.206 0.000 2.475 313 S HA 0.169 4.638 4.470 -0.001 0.000 0.224 313 S C 2.286 176.974 174.600 0.146 0.000 1.042 313 S CA 0.300 58.587 58.200 0.146 0.000 0.935 313 S CB -0.166 63.072 63.200 0.064 0.000 0.801 313 S HN 0.256 nan 8.310 nan 0.000 0.509 314 L N 0.172 121.517 121.223 0.204 0.000 2.095 314 L HA 0.290 4.629 4.340 -0.001 0.000 0.204 314 L C 0.452 177.419 176.870 0.161 0.000 1.080 314 L CA 0.883 55.826 54.840 0.172 0.000 0.759 314 L CB -0.215 41.958 42.059 0.190 0.000 0.914 314 L HN 0.213 nan 8.230 nan 0.000 0.439 315 L N 1.141 122.507 121.223 0.239 0.000 2.502 315 L HA 0.356 4.696 4.340 -0.001 0.000 0.247 315 L C -2.454 174.642 176.870 0.377 0.000 1.180 315 L CA -1.679 53.340 54.840 0.298 0.000 0.956 315 L CB 0.932 43.213 42.059 0.370 0.000 1.282 315 L HN -0.157 nan 8.230 nan 0.000 0.470 316 P HA 0.162 nan 4.420 nan 0.000 0.278 316 P C 0.797 178.132 177.300 0.058 0.000 1.238 316 P CA -0.493 62.634 63.100 0.046 0.000 0.794 316 P CB 1.553 33.004 31.700 -0.415 0.000 0.955 317 I N 2.398 122.977 120.570 0.015 0.000 2.315 317 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 317 I C 1.049 177.088 176.117 -0.130 0.000 1.117 317 I CA 1.175 62.361 61.300 -0.191 0.000 1.404 317 I CB -1.162 36.686 38.000 -0.252 0.000 1.071 317 I HN 0.456 nan 8.210 nan 0.000 0.419 318 H N 0.512 119.599 119.070 0.028 0.000 2.913 318 H HA 0.294 4.848 4.556 -0.002 0.000 0.365 318 H C -2.347 172.997 175.328 0.026 0.000 1.155 318 H CA -2.195 53.865 56.048 0.019 0.000 1.417 318 H CB -1.519 28.260 29.762 0.029 0.000 1.386 318 H HN 0.075 nan 8.280 nan 0.000 0.614 319 P HA -0.085 nan 4.420 nan 0.000 0.271 319 P C 0.063 177.490 177.300 0.211 0.000 1.233 319 P CA -0.249 62.940 63.100 0.148 0.000 0.795 319 P CB 0.463 32.218 31.700 0.092 0.000 0.936 320 V N 1.616 121.598 119.914 0.113 0.000 2.800 320 V HA 0.040 4.159 4.120 -0.001 0.000 0.365 320 V C 0.071 176.218 176.094 0.087 0.000 1.527 320 V CA 0.099 62.463 62.300 0.107 0.000 1.623 320 V CB -1.846 30.019 31.823 0.070 0.000 1.407 320 V HN 0.657 nan 8.190 nan 0.000 0.527 321 T N 1.316 115.929 114.554 0.098 0.000 2.926 321 T HA 0.581 4.930 4.350 -0.001 0.000 0.307 321 T C 0.156 174.882 174.700 0.042 0.000 1.059 321 T CA 0.315 62.444 62.100 0.048 0.000 1.122 321 T CB 1.251 70.128 68.868 0.014 0.000 0.972 321 T HN 1.284 nan 8.240 nan 0.000 0.545 322 S N 0.000 115.715 115.700 0.025 0.000 2.498 322 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.213 58.200 0.021 0.000 1.107 322 S CB 0.000 63.219 63.200 0.031 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517