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 1s64_1_C DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.004 58.000 0.007 0.000 1.383 55 F CB 0.000 39.003 39.000 0.004 0.000 1.145 56 L N 2.197 123.567 121.223 0.244 0.000 2.433 56 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 56 L C 0.520 177.508 176.870 0.196 0.000 1.120 56 L CA 0.173 55.092 54.840 0.132 0.000 0.879 56 L CB 0.009 42.070 42.059 0.003 0.000 1.232 56 L HN 0.330 nan 8.230 nan 0.000 0.454 57 S N 3.509 119.306 115.700 0.163 0.000 2.569 57 S HA 0.064 4.534 4.470 -0.000 0.000 0.274 57 S C 1.395 176.080 174.600 0.140 0.000 1.353 57 S CA -0.217 58.058 58.200 0.125 0.000 1.023 57 S CB 0.445 63.687 63.200 0.070 0.000 0.876 57 S HN 0.715 nan 8.310 nan 0.000 0.540 58 L N 1.839 123.028 121.223 -0.056 0.000 2.465 58 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 58 L C 0.619 177.262 176.870 -0.378 0.000 1.145 58 L CA 0.971 55.555 54.840 -0.426 0.000 0.834 58 L CB -0.255 41.594 42.059 -0.351 0.000 0.944 58 L HN 0.710 nan 8.230 nan 0.000 0.451 59 D N -2.993 117.326 120.400 -0.136 0.000 2.479 59 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 59 D C 0.635 176.932 176.300 -0.005 0.000 1.177 59 D CA -0.074 53.880 54.000 -0.076 0.000 0.830 59 D CB 0.256 41.026 40.800 -0.049 0.000 1.014 59 D HN -0.105 nan 8.370 nan 0.000 0.503 60 S N 1.049 116.775 115.700 0.043 0.000 2.562 60 S HA 0.147 4.617 4.470 -0.000 0.000 0.281 60 S C -1.350 173.298 174.600 0.079 0.000 1.333 60 S CA -1.117 57.125 58.200 0.070 0.000 1.052 60 S CB 1.115 64.374 63.200 0.099 0.000 0.884 60 S HN -0.179 nan 8.310 nan 0.000 0.506 61 P HA -0.067 nan 4.420 nan 0.000 0.216 61 P C 1.000 178.332 177.300 0.053 0.000 1.150 61 P CA 1.275 64.401 63.100 0.043 0.000 0.837 61 P CB -0.135 31.580 31.700 0.025 0.000 0.786 62 T N -5.292 109.290 114.554 0.045 0.000 3.278 62 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 62 T C 0.225 174.933 174.700 0.014 0.000 1.039 62 T CA -0.518 61.592 62.100 0.017 0.000 0.935 62 T CB -1.318 67.541 68.868 -0.014 0.000 1.034 62 T HN -0.014 nan 8.240 nan 0.000 0.575 63 Y N 1.881 122.156 120.300 -0.042 0.000 2.511 63 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 63 Y C -0.532 175.325 175.900 -0.073 0.000 1.177 63 Y CA -0.509 57.556 58.100 -0.059 0.000 1.422 63 Y CB 0.546 38.981 38.460 -0.040 0.000 1.271 63 Y HN 0.048 nan 8.280 nan 0.000 0.550 64 V N 7.647 127.054 119.914 -0.845 0.000 2.588 64 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 64 V C -0.158 175.470 176.094 -0.776 0.000 1.042 64 V CA -1.306 60.652 62.300 -0.570 0.000 0.877 64 V CB 1.616 33.205 31.823 -0.389 0.000 0.996 64 V HN 0.715 nan 8.190 nan 0.000 0.425 65 L N 3.208 124.243 121.223 -0.313 0.000 2.499 65 L HA 0.080 4.420 4.340 -0.000 0.000 0.281 65 L C 1.109 177.782 176.870 -0.328 0.000 1.234 65 L CA 0.292 55.042 54.840 -0.149 0.000 0.839 65 L CB 0.111 42.180 42.059 0.017 0.000 1.104 65 L HN 0.695 nan 8.230 nan 0.000 0.500 66 Y N 0.932 120.959 120.300 -0.455 0.000 2.352 66 Y HA -0.192 4.358 4.550 -0.000 0.000 0.292 66 Y C 2.459 177.948 175.900 -0.685 0.000 1.136 66 Y CA 1.127 58.746 58.100 -0.801 0.000 1.227 66 Y CB -0.189 37.414 38.460 -1.428 0.000 0.991 66 Y HN 0.560 nan 8.280 nan 0.000 0.545 67 R N -0.191 120.177 120.500 -0.220 0.000 2.189 67 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 67 R C 0.283 176.597 176.300 0.023 0.000 1.092 67 R CA 1.820 57.950 56.100 0.049 0.000 0.989 67 R CB -0.238 30.160 30.300 0.165 0.000 0.876 67 R HN 0.167 nan 8.270 nan 0.000 0.457 68 D N 0.517 120.881 120.400 -0.060 0.000 2.402 68 D HA 0.097 4.737 4.640 -0.000 0.000 0.216 68 D C -0.255 175.998 176.300 -0.078 0.000 1.128 68 D CA 0.032 54.002 54.000 -0.051 0.000 0.833 68 D CB 0.382 41.145 40.800 -0.062 0.000 0.971 68 D HN 0.211 nan 8.370 nan 0.000 0.503 69 R N 0.458 120.906 120.500 -0.087 0.000 2.312 69 R HA 0.530 4.870 4.340 -0.000 0.000 0.311 69 R C 0.940 177.269 176.300 0.049 0.000 1.004 69 R CA -0.330 55.741 56.100 -0.048 0.000 0.902 69 R CB 1.654 31.924 30.300 -0.050 0.000 1.073 69 R HN -0.121 nan 8.270 nan 0.000 0.457 70 A N 3.306 126.132 122.820 0.009 0.000 1.933 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 70 A C 1.450 179.035 177.584 0.001 0.000 1.175 70 A CA 1.360 53.403 52.037 0.010 0.000 0.628 70 A CB -0.185 18.803 19.000 -0.020 0.000 0.814 70 A HN 0.795 nan 8.150 nan 0.000 0.444 71 E N -1.454 118.723 120.200 -0.038 0.000 2.333 71 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 71 E C 0.655 177.064 176.600 -0.318 0.000 1.007 71 E CA 1.028 57.317 56.400 -0.186 0.000 0.845 71 E CB -0.307 29.236 29.700 -0.262 0.000 0.766 71 E HN 0.901 nan 8.360 nan 0.000 0.507 72 W N -0.409 120.897 121.300 0.009 0.000 2.966 72 W HA 0.546 5.206 4.660 0.000 0.000 0.406 72 W C 1.593 178.193 176.519 0.135 0.000 1.027 72 W CA -0.140 57.257 57.345 0.088 0.000 1.930 72 W CB 0.230 29.710 29.460 0.034 0.000 1.144 72 W HN 0.064 nan 8.180 nan 0.000 0.626 73 A N 0.997 123.941 122.820 0.207 0.000 1.930 73 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 73 A C 1.920 179.592 177.584 0.147 0.000 1.175 73 A CA 2.175 54.311 52.037 0.165 0.000 0.627 73 A CB -0.575 18.476 19.000 0.085 0.000 0.815 73 A HN 0.326 nan 8.150 nan 0.000 0.443 74 D N -0.225 120.237 120.400 0.104 0.000 2.219 74 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 74 D C 0.688 177.053 176.300 0.108 0.000 0.970 74 D CA 0.447 54.492 54.000 0.075 0.000 0.851 74 D CB -0.409 40.407 40.800 0.025 0.000 0.943 74 D HN 0.285 nan 8.370 nan 0.000 0.488 75 I N 1.616 122.306 120.570 0.200 0.000 2.428 75 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 75 I C 0.165 176.361 176.117 0.132 0.000 1.019 75 I CA -0.371 61.056 61.300 0.212 0.000 1.351 75 I CB 1.057 39.313 38.000 0.426 0.000 1.412 75 I HN -0.119 nan 8.210 nan 0.000 0.513 76 D N 8.284 128.691 120.400 0.010 0.000 2.373 76 D HA 0.277 4.917 4.640 -0.000 0.000 0.227 76 D C -2.061 174.106 176.300 -0.222 0.000 1.091 76 D CA -1.095 52.864 54.000 -0.069 0.000 0.840 76 D CB 1.544 42.321 40.800 -0.038 0.000 1.060 76 D HN 0.254 nan 8.370 nan 0.000 0.502 77 P HA -0.008 nan 4.420 nan 0.000 0.267 77 P C -0.434 176.699 177.300 -0.278 0.000 1.200 77 P CA -0.261 62.477 63.100 -0.602 0.000 0.772 77 P CB 1.036 32.290 31.700 -0.743 0.000 0.855 78 V N 4.767 124.542 119.914 -0.231 0.000 2.357 78 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 78 V C -1.781 174.266 176.094 -0.079 0.000 1.018 78 V CA -1.868 60.357 62.300 -0.126 0.000 0.841 78 V CB 1.421 33.176 31.823 -0.112 0.000 0.991 78 V HN 0.607 nan 8.190 nan 0.000 0.437 79 P HA 0.278 nan 4.420 nan 0.000 0.282 79 P C -1.178 176.127 177.300 0.007 0.000 1.259 79 P CA -0.652 62.444 63.100 -0.007 0.000 0.826 79 P CB 1.422 33.121 31.700 -0.000 0.000 1.064 80 Q N 2.133 121.950 119.800 0.028 0.000 2.243 80 Q HA 0.309 4.649 4.340 -0.000 0.000 0.252 80 Q C -1.028 174.992 176.000 0.033 0.000 0.909 80 Q CA -0.480 55.344 55.803 0.034 0.000 0.922 80 Q CB 0.286 29.054 28.738 0.050 0.000 1.215 80 Q HN 0.416 nan 8.270 nan 0.000 0.427 81 N N 2.069 120.784 118.700 0.025 0.000 2.519 81 N HA 0.211 4.951 4.740 -0.000 0.000 0.286 81 N C -1.320 174.201 175.510 0.019 0.000 1.079 81 N CA -0.703 52.359 53.050 0.021 0.000 0.878 81 N CB 1.588 40.083 38.487 0.014 0.000 1.375 81 N HN 0.440 nan 8.380 nan 0.000 0.514 82 D N 1.588 121.999 120.400 0.019 0.000 2.319 82 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 82 D C 1.003 177.309 176.300 0.009 0.000 1.094 82 D CA 0.738 54.747 54.000 0.014 0.000 0.856 82 D CB -0.169 40.638 40.800 0.012 0.000 0.915 82 D HN 0.870 nan 8.370 nan 0.000 0.517 83 G N 2.346 111.152 108.800 0.009 0.000 2.741 83 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 83 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 83 G C -1.254 173.649 174.900 0.004 0.000 1.364 83 G CA -0.201 44.903 45.100 0.006 0.000 0.866 83 G HN 0.047 nan 8.290 nan 0.000 0.555 84 P HA 0.018 nan 4.420 nan 0.000 0.214 84 P C 0.813 178.112 177.300 -0.001 0.000 1.163 84 P CA 1.805 64.905 63.100 0.001 0.000 0.889 84 P CB -0.042 31.659 31.700 0.001 0.000 0.790 85 S N 1.739 117.438 115.700 -0.001 0.000 2.516 85 S HA 0.352 4.822 4.470 -0.000 0.000 0.268 85 S C -2.251 172.347 174.600 -0.005 0.000 1.251 85 S CA -0.910 57.288 58.200 -0.004 0.000 1.153 85 S CB 0.982 64.179 63.200 -0.004 0.000 1.009 85 S HN 0.197 nan 8.310 nan 0.000 0.479 86 P HA 0.343 nan 4.420 nan 0.000 0.275 86 P C -0.856 176.436 177.300 -0.014 0.000 1.227 86 P CA -0.363 62.731 63.100 -0.009 0.000 0.781 86 P CB 0.903 32.597 31.700 -0.011 0.000 0.906 87 V N 2.702 122.609 119.914 -0.013 0.000 2.581 87 V HA 0.119 4.239 4.120 -0.000 0.000 0.303 87 V C 0.653 176.734 176.094 -0.022 0.000 1.041 87 V CA -0.824 61.466 62.300 -0.016 0.000 0.907 87 V CB 1.589 33.406 31.823 -0.010 0.000 0.994 87 V HN 0.476 nan 8.190 nan 0.000 0.442 88 V N 2.472 122.369 119.914 -0.030 0.000 5.479 88 V HA -0.227 3.893 4.120 -0.000 0.000 0.289 88 V C 0.565 176.625 176.094 -0.057 0.000 0.595 88 V CA 1.340 63.616 62.300 -0.040 0.000 0.649 88 V CB -1.703 30.103 31.823 -0.028 0.000 0.390 88 V HN 1.119 nan 8.190 nan 0.000 0.974 89 Q N 0.998 120.758 119.800 -0.067 0.000 2.295 89 Q HA 0.558 4.898 4.340 -0.000 0.000 0.259 89 Q C -0.201 175.701 176.000 -0.163 0.000 0.976 89 Q CA -0.480 55.269 55.803 -0.090 0.000 0.923 89 Q CB 0.877 29.574 28.738 -0.068 0.000 1.185 89 Q HN 0.756 nan 8.270 nan 0.000 0.410 90 I N 5.559 125.975 120.570 -0.257 0.000 2.353 90 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 90 I C -0.028 175.681 176.117 -0.680 0.000 0.992 90 I CA -1.154 59.863 61.300 -0.472 0.000 1.268 90 I CB 0.944 38.578 38.000 -0.609 0.000 1.387 90 I HN 0.623 nan 8.210 nan 0.000 0.478 91 I N 4.401 124.646 120.570 -0.543 0.000 2.428 91 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 91 I C -1.002 174.757 176.117 -0.596 0.000 1.019 91 I CA -0.030 61.014 61.300 -0.427 0.000 1.351 91 I CB 0.056 37.928 38.000 -0.214 0.000 1.412 91 I HN 0.283 nan 8.210 nan 0.000 0.513 92 Y N 3.160 123.367 120.300 -0.156 0.000 2.468 92 Y HA 0.582 5.132 4.550 0.000 0.000 0.342 92 Y C 0.878 176.751 175.900 -0.045 0.000 1.021 92 Y CA -0.845 57.139 58.100 -0.193 0.000 1.079 92 Y CB 1.989 40.330 38.460 -0.197 0.000 1.226 92 Y HN 0.826 nan 8.280 nan 0.000 0.460 93 S N 0.199 116.014 115.700 0.191 0.000 2.600 93 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 93 S C 1.037 175.758 174.600 0.203 0.000 1.325 93 S CA -0.474 57.824 58.200 0.163 0.000 1.002 93 S CB 1.294 64.588 63.200 0.158 0.000 0.921 93 S HN 0.840 nan 8.310 nan 0.000 0.554 94 E N 1.076 121.365 120.200 0.148 0.000 2.070 94 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 94 E C 1.947 178.650 176.600 0.171 0.000 1.004 94 E CA 1.816 58.303 56.400 0.145 0.000 0.805 94 E CB -0.213 29.554 29.700 0.112 0.000 0.744 94 E HN 0.744 nan 8.360 nan 0.000 0.451 95 K N -0.915 119.583 120.400 0.163 0.000 2.032 95 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 95 K C 2.150 178.843 176.600 0.155 0.000 1.048 95 K CA 1.519 57.895 56.287 0.148 0.000 0.927 95 K CB -0.362 32.172 32.500 0.057 0.000 0.712 95 K HN 0.191 nan 8.250 nan 0.000 0.441 96 F N 1.310 121.297 119.950 0.061 0.000 2.075 96 F HA -0.200 4.327 4.527 0.000 0.000 0.297 96 F C 2.669 178.488 175.800 0.031 0.000 1.113 96 F CA 1.548 59.580 58.000 0.052 0.000 1.218 96 F CB -0.085 38.967 39.000 0.086 0.000 0.984 96 F HN -0.036 nan 8.300 nan 0.000 0.472 97 R N 0.283 121.002 120.500 0.365 0.000 2.127 97 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 97 R C 1.900 178.301 176.300 0.167 0.000 1.134 97 R CA 2.087 58.322 56.100 0.226 0.000 0.975 97 R CB -0.643 29.776 30.300 0.199 0.000 0.865 97 R HN 0.433 nan 8.270 nan 0.000 0.447 98 D N -0.621 119.875 120.400 0.160 0.000 2.084 98 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 98 D C 1.841 178.175 176.300 0.057 0.000 0.990 98 D CA 1.513 55.608 54.000 0.158 0.000 0.826 98 D CB 0.091 40.995 40.800 0.172 0.000 0.971 98 D HN 0.057 nan 8.370 nan 0.000 0.453 99 V N -0.214 119.650 119.914 -0.085 0.000 2.287 99 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 99 V C 2.041 177.867 176.094 -0.447 0.000 1.053 99 V CA 1.744 63.794 62.300 -0.417 0.000 1.027 99 V CB -0.801 30.738 31.823 -0.473 0.000 0.646 99 V HN 0.334 nan 8.190 nan 0.000 0.447 100 Y N 0.101 120.280 120.300 -0.202 0.000 2.373 100 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 100 Y C 2.425 178.306 175.900 -0.031 0.000 1.129 100 Y CA 1.261 59.296 58.100 -0.108 0.000 1.226 100 Y CB -0.227 38.149 38.460 -0.140 0.000 1.000 100 Y HN 0.313 nan 8.280 nan 0.000 0.549 101 D N -1.233 119.202 120.400 0.059 0.000 2.178 101 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 101 D C 1.503 177.694 176.300 -0.181 0.000 0.974 101 D CA 1.417 55.401 54.000 -0.028 0.000 0.841 101 D CB -0.225 40.565 40.800 -0.018 0.000 0.953 101 D HN 0.371 nan 8.370 nan 0.000 0.478 102 Y N -0.652 119.516 120.300 -0.220 0.000 2.420 102 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 102 Y C 1.969 177.700 175.900 -0.282 0.000 1.119 102 Y CA 0.083 58.003 58.100 -0.300 0.000 1.229 102 Y CB -0.302 37.790 38.460 -0.614 0.000 1.026 102 Y HN -0.103 nan 8.280 nan 0.000 0.554 103 F N 1.032 120.788 119.950 -0.323 0.000 2.134 103 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 103 F C 2.201 177.859 175.800 -0.237 0.000 1.097 103 F CA 1.539 59.336 58.000 -0.338 0.000 1.264 103 F CB -0.297 38.394 39.000 -0.516 0.000 1.001 103 F HN -0.183 nan 8.300 nan 0.000 0.479 104 R N 0.121 120.496 120.500 -0.208 0.000 2.105 104 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 104 R C 2.500 178.623 176.300 -0.294 0.000 1.135 104 R CA 1.293 57.241 56.100 -0.254 0.000 0.967 104 R CB -0.842 29.409 30.300 -0.082 0.000 0.861 104 R HN 0.408 nan 8.270 nan 0.000 0.442 105 A N 0.467 123.144 122.820 -0.237 0.000 1.858 105 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 105 A C 2.334 179.823 177.584 -0.158 0.000 1.190 105 A CA 1.549 53.480 52.037 -0.177 0.000 0.617 105 A CB -0.694 18.204 19.000 -0.169 0.000 0.827 105 A HN 0.133 nan 8.150 nan 0.000 0.443 106 V N 0.021 119.838 119.914 -0.163 0.000 2.343 106 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 106 V C 2.552 178.423 176.094 -0.371 0.000 1.051 106 V CA 1.859 64.086 62.300 -0.122 0.000 1.036 106 V CB -0.646 31.188 31.823 0.019 0.000 0.654 106 V HN 0.554 nan 8.190 nan 0.000 0.451 107 L N -0.482 120.297 121.223 -0.740 0.000 2.005 107 L HA -0.249 4.091 4.340 -0.000 0.000 0.207 107 L C 2.693 179.318 176.870 -0.407 0.000 1.072 107 L CA 2.180 56.497 54.840 -0.872 0.000 0.744 107 L CB -0.554 40.916 42.059 -0.982 0.000 0.895 107 L HN 0.421 nan 8.230 nan 0.000 0.433 108 Q N 0.248 119.871 119.800 -0.294 0.000 2.197 108 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 108 Q C 1.796 177.737 176.000 -0.098 0.000 0.984 108 Q CA 1.654 57.363 55.803 -0.157 0.000 0.869 108 Q CB 0.109 28.770 28.738 -0.127 0.000 0.906 108 Q HN 0.436 nan 8.270 nan 0.000 0.426 109 R N 0.010 120.455 120.500 -0.092 0.000 2.362 109 R HA 0.039 4.379 4.340 -0.000 0.000 0.227 109 R C -0.117 176.187 176.300 0.007 0.000 0.905 109 R CA 0.451 56.533 56.100 -0.030 0.000 1.067 109 R CB 0.294 30.587 30.300 -0.012 0.000 1.078 109 R HN 0.186 nan 8.270 nan 0.000 0.516 110 D N 2.898 123.296 120.400 -0.004 0.000 2.686 110 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 110 D C -0.492 175.917 176.300 0.182 0.000 1.160 110 D CA 0.798 54.870 54.000 0.120 0.000 0.645 110 D CB -0.812 40.054 40.800 0.110 0.000 1.039 110 D HN 0.438 nan 8.370 nan 0.000 0.423 111 E N 0.764 121.078 120.200 0.190 0.000 2.159 111 E HA 0.007 4.357 4.350 -0.000 0.000 0.272 111 E C 0.168 176.895 176.600 0.213 0.000 1.138 111 E CA -0.406 56.096 56.400 0.170 0.000 0.915 111 E CB 0.398 30.183 29.700 0.141 0.000 1.028 111 E HN 0.073 nan 8.360 nan 0.000 0.423 112 R N 3.347 123.905 120.500 0.097 0.000 4.496 112 R HA 0.102 4.442 4.340 -0.000 0.000 0.211 112 R C -0.160 176.138 176.300 -0.003 0.000 1.738 112 R CA -0.101 56.003 56.100 0.008 0.000 1.528 112 R CB -0.600 29.682 30.300 -0.030 0.000 1.414 112 R HN 0.426 nan 8.270 nan 0.000 0.812 113 S N -1.308 114.417 115.700 0.042 0.000 2.718 113 S HA 0.330 4.800 4.470 -0.000 0.000 0.300 113 S C 0.903 175.535 174.600 0.053 0.000 1.117 113 S CA -0.863 57.350 58.200 0.022 0.000 1.002 113 S CB 2.305 65.509 63.200 0.006 0.000 1.092 113 S HN 0.149 nan 8.310 nan 0.000 0.542 114 E N 0.929 121.149 120.200 0.032 0.000 2.152 114 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 114 E C 2.240 178.945 176.600 0.174 0.000 0.983 114 E CA 0.886 57.336 56.400 0.083 0.000 0.818 114 E CB -0.186 29.534 29.700 0.034 0.000 0.758 114 E HN 0.808 nan 8.360 nan 0.000 0.467 115 R N 0.297 120.863 120.500 0.109 0.000 2.092 115 R HA 0.059 4.399 4.340 -0.000 0.000 0.231 115 R C 2.219 178.800 176.300 0.469 0.000 1.119 115 R CA 1.314 57.534 56.100 0.200 0.000 0.970 115 R CB -0.479 29.690 30.300 -0.218 0.000 0.864 115 R HN -0.003 nan 8.270 nan 0.000 0.440 116 A N 1.239 124.294 122.820 0.392 0.000 1.898 116 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 116 A C 2.002 179.804 177.584 0.363 0.000 1.181 116 A CA 1.048 53.374 52.037 0.482 0.000 0.620 116 A CB -0.697 18.567 19.000 0.441 0.000 0.819 116 A HN 0.451 nan 8.150 nan 0.000 0.442 117 F N 0.950 120.966 119.950 0.110 0.000 2.126 117 F HA -0.167 4.360 4.527 0.000 0.000 0.299 117 F C 2.082 177.890 175.800 0.014 0.000 1.096 117 F CA 2.142 60.148 58.000 0.010 0.000 1.255 117 F CB -0.194 38.775 39.000 -0.052 0.000 0.997 117 F HN 0.141 nan 8.300 nan 0.000 0.479 118 K N -0.309 120.120 120.400 0.048 0.000 2.148 118 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 118 K C 1.937 178.527 176.600 -0.017 0.000 1.050 118 K CA 1.258 57.514 56.287 -0.052 0.000 0.942 118 K CB -0.500 32.087 32.500 0.146 0.000 0.724 118 K HN 0.272 nan 8.250 nan 0.000 0.446 119 L N 1.603 122.897 121.223 0.118 0.000 2.083 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 119 L C 2.290 179.058 176.870 -0.170 0.000 1.083 119 L CA 2.109 56.944 54.840 -0.008 0.000 0.752 119 L CB -1.001 41.052 42.059 -0.009 0.000 0.899 119 L HN 0.286 nan 8.230 nan 0.000 0.433 120 T N -3.115 111.353 114.554 -0.143 0.000 2.833 120 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 120 T C 2.099 176.548 174.700 -0.418 0.000 1.054 120 T CA 1.261 63.198 62.100 -0.272 0.000 1.135 120 T CB -0.572 68.182 68.868 -0.190 0.000 0.869 120 T HN 0.428 nan 8.240 nan 0.000 0.466 121 R N 1.052 121.305 120.500 -0.410 0.000 2.096 121 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 121 R C 1.715 177.870 176.300 -0.243 0.000 1.127 121 R CA 1.870 57.759 56.100 -0.352 0.000 0.968 121 R CB -0.329 29.754 30.300 -0.362 0.000 0.861 121 R HN 0.390 nan 8.270 nan 0.000 0.440 122 D N 0.029 120.291 120.400 -0.229 0.000 2.123 122 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 122 D C 1.703 177.785 176.300 -0.363 0.000 0.976 122 D CA 1.329 55.202 54.000 -0.212 0.000 0.831 122 D CB -0.213 40.521 40.800 -0.109 0.000 0.974 122 D HN 0.319 nan 8.370 nan 0.000 0.469 123 A N 0.764 123.265 122.820 -0.532 0.000 1.933 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 123 A C 2.335 179.655 177.584 -0.440 0.000 1.175 123 A CA 0.868 52.459 52.037 -0.743 0.000 0.628 123 A CB -0.683 17.628 19.000 -1.149 0.000 0.814 123 A HN 0.193 nan 8.150 nan 0.000 0.444 124 I N -0.845 119.462 120.570 -0.439 0.000 2.315 124 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 124 I C 2.522 178.531 176.117 -0.179 0.000 1.117 124 I CA 1.661 62.737 61.300 -0.373 0.000 1.404 124 I CB -0.257 37.414 38.000 -0.549 0.000 1.071 124 I HN 0.535 nan 8.210 nan 0.000 0.419 125 E N 1.295 121.395 120.200 -0.166 0.000 2.150 125 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 125 E C 2.307 178.855 176.600 -0.087 0.000 0.985 125 E CA 0.959 57.301 56.400 -0.097 0.000 0.814 125 E CB 0.074 29.718 29.700 -0.093 0.000 0.752 125 E HN 0.463 nan 8.360 nan 0.000 0.466 126 L N -0.035 121.088 121.223 -0.166 0.000 2.156 126 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 126 L C 0.800 177.702 176.870 0.053 0.000 1.095 126 L CA 0.502 55.234 54.840 -0.179 0.000 0.770 126 L CB 0.055 41.691 42.059 -0.705 0.000 0.914 126 L HN 0.120 nan 8.230 nan 0.000 0.439 127 N N -0.809 117.909 118.700 0.030 0.000 2.793 127 N HA 0.202 4.942 4.740 -0.000 0.000 0.251 127 N C -0.006 175.552 175.510 0.079 0.000 1.308 127 N CA 0.138 53.252 53.050 0.107 0.000 0.781 127 N CB 1.228 39.796 38.487 0.136 0.000 1.439 127 N HN 0.010 nan 8.380 nan 0.000 0.562 128 A N 1.905 124.803 122.820 0.129 0.000 2.239 128 A HA 0.287 4.607 4.320 -0.000 0.000 0.209 128 A C 1.592 179.426 177.584 0.417 0.000 1.171 128 A CA 1.174 53.380 52.037 0.281 0.000 0.768 128 A CB -0.175 18.986 19.000 0.267 0.000 0.790 128 A HN 0.649 nan 8.150 nan 0.000 0.478 129 A N -0.386 122.591 122.820 0.262 0.000 2.275 129 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 129 A C 0.915 178.665 177.584 0.278 0.000 1.201 129 A CA -0.173 52.023 52.037 0.266 0.000 0.843 129 A CB -0.283 18.833 19.000 0.193 0.000 0.873 129 A HN 0.373 nan 8.150 nan 0.000 0.492 130 N N 1.016 119.841 118.700 0.209 0.000 2.448 130 N HA 0.085 4.825 4.740 -0.000 0.000 0.250 130 N C 0.776 176.393 175.510 0.177 0.000 1.136 130 N CA -0.260 52.827 53.050 0.061 0.000 0.953 130 N CB 0.141 38.594 38.487 -0.056 0.000 1.251 130 N HN 0.519 nan 8.380 nan 0.000 0.502 131 Y N 1.932 122.417 120.300 0.308 0.000 2.256 131 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 131 Y C 1.824 177.955 175.900 0.385 0.000 1.155 131 Y CA 1.024 59.344 58.100 0.366 0.000 1.203 131 Y CB -0.962 37.631 38.460 0.222 0.000 0.980 131 Y HN 0.220 nan 8.280 nan 0.000 0.530 132 T N 0.613 115.095 114.554 -0.120 0.000 2.746 132 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 132 T C 2.057 176.969 174.700 0.353 0.000 1.039 132 T CA 1.722 63.927 62.100 0.175 0.000 1.142 132 T CB -0.671 68.216 68.868 0.031 0.000 0.866 132 T HN 0.294 nan 8.240 nan 0.000 0.444 133 V N -0.145 119.867 119.914 0.164 0.000 2.295 133 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 133 V C 2.079 178.235 176.094 0.102 0.000 1.049 133 V CA 1.506 63.823 62.300 0.028 0.000 1.024 133 V CB -0.726 30.810 31.823 -0.477 0.000 0.648 133 V HN 0.612 nan 8.190 nan 0.000 0.447 134 W N -0.610 120.796 121.300 0.178 0.000 2.363 134 W HA -0.163 4.497 4.660 -0.000 0.000 0.296 134 W C 2.639 179.353 176.519 0.324 0.000 1.212 134 W CA 1.596 59.044 57.345 0.172 0.000 1.260 134 W CB -0.486 29.065 29.460 0.152 0.000 1.131 134 W HN 0.388 nan 8.180 nan 0.000 0.530 135 H N -1.057 118.330 119.070 0.528 0.000 2.326 135 H HA -0.231 4.325 4.556 -0.000 0.000 0.301 135 H C 1.951 177.549 175.328 0.450 0.000 1.081 135 H CA 2.013 58.341 56.048 0.467 0.000 1.334 135 H CB -0.924 29.094 29.762 0.427 0.000 1.385 135 H HN 0.083 nan 8.280 nan 0.000 0.504 136 F N 1.446 121.478 119.950 0.136 0.000 2.126 136 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 136 F C 2.801 178.675 175.800 0.123 0.000 1.096 136 F CA 1.829 59.860 58.000 0.051 0.000 1.255 136 F CB -0.452 38.657 39.000 0.181 0.000 0.997 136 F HN 0.123 nan 8.300 nan 0.000 0.479 137 R N 0.203 120.823 120.500 0.200 0.000 2.105 137 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 137 R C 2.433 178.882 176.300 0.249 0.000 1.135 137 R CA 1.520 57.714 56.100 0.157 0.000 0.967 137 R CB -0.214 30.151 30.300 0.108 0.000 0.861 137 R HN 0.258 nan 8.270 nan 0.000 0.442 138 R N -0.312 120.381 120.500 0.323 0.000 2.092 138 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 138 R C 2.280 178.743 176.300 0.271 0.000 1.119 138 R CA 1.326 57.674 56.100 0.413 0.000 0.970 138 R CB -0.196 30.363 30.300 0.431 0.000 0.864 138 R HN 0.107 nan 8.270 nan 0.000 0.440 139 V N 1.675 121.602 119.914 0.022 0.000 2.295 139 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 139 V C 2.314 178.325 176.094 -0.138 0.000 1.049 139 V CA 1.708 63.956 62.300 -0.085 0.000 1.024 139 V CB -0.391 31.308 31.823 -0.206 0.000 0.648 139 V HN 0.292 nan 8.190 nan 0.000 0.447 140 L N -0.889 120.192 121.223 -0.236 0.000 2.046 140 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 140 L C 2.413 179.178 176.870 -0.174 0.000 1.077 140 L CA 1.360 56.066 54.840 -0.223 0.000 0.747 140 L CB -0.578 41.377 42.059 -0.173 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.076 121.126 121.223 -0.034 0.000 2.079 141 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 141 L C 3.340 180.134 176.870 -0.127 0.000 1.081 141 L CA 1.722 56.533 54.840 -0.049 0.000 0.752 141 L CB -0.802 41.415 42.059 0.265 0.000 0.896 141 L HN 0.316 nan 8.230 nan 0.000 0.433 142 R N -0.485 119.934 120.500 -0.135 0.000 2.052 142 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 142 R C 2.263 178.449 176.300 -0.190 0.000 1.145 142 R CA 1.440 57.393 56.100 -0.245 0.000 0.952 142 R CB -1.521 28.618 30.300 -0.269 0.000 0.847 142 R HN 0.260 nan 8.270 nan 0.000 0.431 143 S N 1.272 116.879 115.700 -0.155 0.000 2.372 143 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 143 S C 1.905 176.416 174.600 -0.148 0.000 1.044 143 S CA 1.736 59.855 58.200 -0.135 0.000 1.050 143 S CB -0.287 62.840 63.200 -0.122 0.000 0.901 143 S HN 0.463 nan 8.310 nan 0.000 0.447 144 L N 0.898 122.006 121.223 -0.192 0.000 2.591 144 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 144 L C 0.255 177.001 176.870 -0.207 0.000 1.133 144 L CA 0.081 54.796 54.840 -0.209 0.000 0.880 144 L CB -0.606 41.275 42.059 -0.296 0.000 1.033 144 L HN 0.291 nan 8.230 nan 0.000 0.450 145 Q N 1.019 120.702 119.800 -0.195 0.000 2.423 145 Q HA -0.173 4.167 4.340 -0.000 0.000 0.332 145 Q C -0.324 175.572 176.000 -0.174 0.000 1.355 145 Q CA 0.542 56.241 55.803 -0.173 0.000 0.947 145 Q CB -0.867 27.789 28.738 -0.137 0.000 1.189 145 Q HN 0.346 nan 8.270 nan 0.000 0.418 146 K N 0.991 121.259 120.400 -0.220 0.000 2.219 146 K HA 0.093 4.413 4.320 -0.000 0.000 0.258 146 K C 0.139 176.673 176.600 -0.109 0.000 1.008 146 K CA -0.455 55.698 56.287 -0.224 0.000 0.928 146 K CB 0.417 32.685 32.500 -0.388 0.000 0.983 146 K HN 0.142 nan 8.250 nan 0.000 0.484 147 D N 2.128 122.481 120.400 -0.078 0.000 2.363 147 D HA -0.024 4.616 4.640 -0.000 0.000 0.263 147 D C 0.933 177.243 176.300 0.017 0.000 1.258 147 D CA 0.177 54.160 54.000 -0.028 0.000 0.907 147 D CB 0.321 41.108 40.800 -0.022 0.000 1.107 147 D HN 0.350 nan 8.370 nan 0.000 0.495 148 L N 2.906 124.154 121.223 0.041 0.000 2.291 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 148 L C 2.057 178.968 176.870 0.069 0.000 1.120 148 L CA 0.542 55.438 54.840 0.094 0.000 0.799 148 L CB -0.182 41.961 42.059 0.140 0.000 0.925 148 L HN 0.426 nan 8.230 nan 0.000 0.446 149 Q N 0.057 119.881 119.800 0.040 0.000 2.167 149 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 149 Q C 2.270 178.287 176.000 0.028 0.000 0.970 149 Q CA 1.489 57.306 55.803 0.023 0.000 0.855 149 Q CB -0.005 28.739 28.738 0.010 0.000 0.911 149 Q HN 0.314 nan 8.270 nan 0.000 0.438 150 E N -0.342 119.882 120.200 0.039 0.000 2.107 150 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 150 E C 1.689 178.347 176.600 0.097 0.000 0.982 150 E CA 1.198 57.627 56.400 0.050 0.000 0.809 150 E CB -0.120 29.601 29.700 0.035 0.000 0.756 150 E HN 0.532 nan 8.360 nan 0.000 0.459 151 E N -0.316 119.960 120.200 0.127 0.000 2.204 151 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 151 E C 1.996 178.709 176.600 0.187 0.000 0.989 151 E CA 1.337 57.868 56.400 0.219 0.000 0.824 151 E CB -0.254 29.598 29.700 0.253 0.000 0.756 151 E HN 0.314 nan 8.360 nan 0.000 0.477 152 M N 0.536 120.179 119.600 0.072 0.000 2.175 152 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 152 M C 1.585 177.853 176.300 -0.054 0.000 1.063 152 M CA 1.116 56.399 55.300 -0.029 0.000 1.119 152 M CB -0.903 31.660 32.600 -0.061 0.000 1.377 152 M HN 0.175 nan 8.290 nan 0.000 0.415 153 N N -0.337 118.368 118.700 0.008 0.000 2.142 153 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 153 N C 1.704 177.242 175.510 0.047 0.000 1.023 153 N CA 1.139 54.191 53.050 0.004 0.000 0.852 153 N CB -0.609 37.898 38.487 0.033 0.000 0.998 153 N HN 0.368 nan 8.380 nan 0.000 0.424 154 Y N 1.617 121.906 120.300 -0.018 0.000 2.070 154 Y HA -0.158 4.392 4.550 -0.000 0.000 0.280 154 Y C 2.323 178.220 175.900 -0.005 0.000 1.148 154 Y CA 1.198 59.300 58.100 0.004 0.000 1.125 154 Y CB -0.686 37.803 38.460 0.048 0.000 0.975 154 Y HN -0.083 nan 8.280 nan 0.000 0.492 155 I N 0.392 120.931 120.570 -0.051 0.000 2.454 155 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 155 I C 2.201 178.117 176.117 -0.334 0.000 1.156 155 I CA 1.173 62.343 61.300 -0.217 0.000 1.433 155 I CB -0.616 37.353 38.000 -0.052 0.000 1.082 155 I HN 0.384 nan 8.210 nan 0.000 0.432 156 I N 0.043 120.420 120.570 -0.322 0.000 2.286 156 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 156 I C 2.487 178.516 176.117 -0.146 0.000 1.115 156 I CA 1.304 62.373 61.300 -0.385 0.000 1.392 156 I CB -0.633 37.153 38.000 -0.357 0.000 1.065 156 I HN 0.271 nan 8.210 nan 0.000 0.418 157 A N 1.099 123.834 122.820 -0.142 0.000 1.897 157 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 157 A C 2.218 179.713 177.584 -0.148 0.000 1.181 157 A CA 0.944 52.920 52.037 -0.101 0.000 0.620 157 A CB -0.444 18.509 19.000 -0.078 0.000 0.821 157 A HN 0.244 nan 8.150 nan 0.000 0.443 158 I N 0.284 120.699 120.570 -0.258 0.000 2.163 158 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 158 I C 2.424 178.412 176.117 -0.214 0.000 1.085 158 I CA 1.527 62.676 61.300 -0.252 0.000 1.347 158 I CB -1.163 36.639 38.000 -0.330 0.000 1.044 158 I HN 0.310 nan 8.210 nan 0.000 0.408 159 I N 0.613 121.019 120.570 -0.275 0.000 2.286 159 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 159 I C 2.408 178.418 176.117 -0.179 0.000 1.115 159 I CA 1.263 62.363 61.300 -0.333 0.000 1.392 159 I CB -0.371 37.328 38.000 -0.501 0.000 1.065 159 I HN 0.255 nan 8.210 nan 0.000 0.418 160 E N 0.683 120.832 120.200 -0.084 0.000 2.153 160 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 160 E C 2.334 178.902 176.600 -0.054 0.000 0.988 160 E CA 1.555 57.923 56.400 -0.053 0.000 0.811 160 E CB -0.071 29.622 29.700 -0.012 0.000 0.746 160 E HN 0.631 nan 8.360 nan 0.000 0.466 161 E N 0.753 120.915 120.200 -0.064 0.000 2.230 161 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 161 E C 0.856 177.431 176.600 -0.041 0.000 0.987 161 E CA 0.668 57.041 56.400 -0.045 0.000 0.841 161 E CB -0.098 29.575 29.700 -0.045 0.000 0.783 161 E HN 0.255 nan 8.360 nan 0.000 0.481 162 Q N -0.356 119.403 119.800 -0.068 0.000 3.048 162 Q HA 0.161 4.501 4.340 -0.000 0.000 0.337 162 Q C -2.178 173.775 176.000 -0.079 0.000 0.845 162 Q CA -1.358 54.411 55.803 -0.057 0.000 0.942 162 Q CB 1.959 30.669 28.738 -0.048 0.000 1.454 162 Q HN 0.287 nan 8.270 nan 0.000 0.392 163 P HA -0.152 nan 4.420 nan 0.000 0.231 163 P C 0.335 177.712 177.300 0.130 0.000 1.158 163 P CA 0.950 64.104 63.100 0.091 0.000 0.763 163 P CB 0.404 32.161 31.700 0.095 0.000 0.805 164 K N -0.607 119.757 120.400 -0.060 0.000 2.414 164 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 164 K C 0.562 176.904 176.600 -0.431 0.000 1.026 164 K CA -0.287 55.834 56.287 -0.277 0.000 1.108 164 K CB 0.028 32.508 32.500 -0.033 0.000 0.855 164 K HN 0.090 nan 8.250 nan 0.000 0.517 165 N N 0.772 119.324 118.700 -0.248 0.000 2.422 165 N HA 0.024 4.764 4.740 -0.000 0.000 0.264 165 N C 0.586 176.038 175.510 -0.098 0.000 1.063 165 N CA 0.089 53.068 53.050 -0.118 0.000 0.959 165 N CB 0.506 38.962 38.487 -0.053 0.000 1.087 165 N HN -0.042 nan 8.380 nan 0.000 0.483 166 Y N 2.597 122.923 120.300 0.044 0.000 2.181 166 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 166 Y C 2.134 178.080 175.900 0.077 0.000 1.146 166 Y CA 1.338 59.520 58.100 0.136 0.000 1.164 166 Y CB 0.083 38.625 38.460 0.137 0.000 0.982 166 Y HN 0.565 nan 8.280 nan 0.000 0.515 167 Q N -0.249 119.629 119.800 0.129 0.000 2.096 167 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 167 Q C 2.561 178.280 176.000 -0.468 0.000 0.982 167 Q CA 2.055 57.790 55.803 -0.114 0.000 0.850 167 Q CB -0.804 27.831 28.738 -0.171 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.422 168 V N -3.360 116.240 119.914 -0.522 0.000 2.427 168 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 168 V C 1.591 177.399 176.094 -0.477 0.000 1.051 168 V CA 1.387 63.259 62.300 -0.713 0.000 1.048 168 V CB -0.991 30.471 31.823 -0.602 0.000 0.666 168 V HN 0.359 nan 8.190 nan 0.000 0.456 169 W N 0.263 121.416 121.300 -0.244 0.000 2.418 169 W HA 0.024 4.684 4.660 -0.000 0.000 0.292 169 W C 2.670 179.111 176.519 -0.132 0.000 1.213 169 W CA 1.468 58.702 57.345 -0.184 0.000 1.283 169 W CB -0.491 28.913 29.460 -0.093 0.000 1.119 169 W HN 0.447 nan 8.180 nan 0.000 0.542 170 H N -1.482 117.619 119.070 0.052 0.000 2.357 170 H HA -0.211 4.345 4.556 -0.000 0.000 0.301 170 H C 2.087 177.348 175.328 -0.111 0.000 1.082 170 H CA 2.460 58.496 56.048 -0.019 0.000 1.342 170 H CB -0.556 29.210 29.762 0.007 0.000 1.389 170 H HN 0.152 nan 8.280 nan 0.000 0.511 171 H N 0.337 119.180 119.070 -0.379 0.000 2.319 171 H HA -0.076 4.480 4.556 0.000 0.000 0.299 171 H C 2.612 177.704 175.328 -0.394 0.000 1.092 171 H CA 2.096 57.885 56.048 -0.432 0.000 1.302 171 H CB -0.106 29.343 29.762 -0.522 0.000 1.373 171 H HN 0.242 nan 8.280 nan 0.000 0.497 172 R N 0.269 120.579 120.500 -0.316 0.000 2.096 172 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 172 R C 2.534 178.699 176.300 -0.225 0.000 1.127 172 R CA 1.608 57.520 56.100 -0.313 0.000 0.968 172 R CB -0.168 29.908 30.300 -0.374 0.000 0.861 172 R HN 0.329 nan 8.270 nan 0.000 0.440 173 R N 0.036 120.409 120.500 -0.212 0.000 2.075 173 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 173 R C 2.054 178.099 176.300 -0.425 0.000 1.126 173 R CA 1.471 57.387 56.100 -0.307 0.000 0.963 173 R CB -0.137 29.861 30.300 -0.504 0.000 0.858 173 R HN 0.102 nan 8.270 nan 0.000 0.435 174 V N 1.455 121.013 119.914 -0.592 0.000 2.343 174 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 174 V C 2.383 177.980 176.094 -0.828 0.000 1.051 174 V CA 1.687 63.539 62.300 -0.747 0.000 1.036 174 V CB -0.396 30.854 31.823 -0.955 0.000 0.654 174 V HN 0.349 nan 8.190 nan 0.000 0.451 175 L N -0.463 120.350 121.223 -0.683 0.000 2.017 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 175 L C 2.485 179.314 176.870 -0.068 0.000 1.073 175 L CA 1.290 55.897 54.840 -0.389 0.000 0.745 175 L CB -0.686 41.194 42.059 -0.298 0.000 0.894 175 L HN 0.206 nan 8.230 nan 0.000 0.432 176 V N -0.235 119.680 119.914 0.002 0.000 2.490 176 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 176 V C 2.332 178.634 176.094 0.346 0.000 1.061 176 V CA 1.686 64.098 62.300 0.186 0.000 1.064 176 V CB -0.466 31.563 31.823 0.343 0.000 0.670 176 V HN 0.447 nan 8.190 nan 0.000 0.461 177 E N -1.022 119.376 120.200 0.330 0.000 2.072 177 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 177 E C 2.126 178.967 176.600 0.401 0.000 0.985 177 E CA 1.516 58.156 56.400 0.401 0.000 0.801 177 E CB -0.157 29.702 29.700 0.264 0.000 0.750 177 E HN 0.640 nan 8.360 nan 0.000 0.452 178 W N 0.735 122.108 121.300 0.122 0.000 2.335 178 W HA -0.110 4.550 4.660 0.000 0.000 0.311 178 W C 1.973 178.538 176.519 0.076 0.000 1.213 178 W CA 0.771 58.162 57.345 0.076 0.000 1.274 178 W CB -0.937 28.541 29.460 0.030 0.000 1.148 178 W HN 0.116 nan 8.180 nan 0.000 0.498 179 L N 0.415 121.830 121.223 0.321 0.000 2.395 179 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 179 L C 1.237 178.210 176.870 0.171 0.000 1.130 179 L CA 0.708 55.662 54.840 0.189 0.000 0.826 179 L CB -0.631 41.501 42.059 0.122 0.000 0.941 179 L HN -0.127 nan 8.230 nan 0.000 0.451 180 K N 0.614 121.167 120.400 0.255 0.000 3.020 180 K HA -0.235 4.085 4.320 -0.000 0.000 0.266 180 K C -0.210 176.494 176.600 0.172 0.000 1.067 180 K CA 0.903 57.394 56.287 0.340 0.000 0.780 180 K CB -1.715 30.940 32.500 0.258 0.000 1.220 180 K HN 0.380 nan 8.250 nan 0.000 0.483 181 D N 0.248 120.639 120.400 -0.014 0.000 2.462 181 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 181 D C -1.695 174.386 176.300 -0.365 0.000 1.122 181 D CA -1.979 51.925 54.000 -0.160 0.000 0.864 181 D CB 1.270 42.034 40.800 -0.060 0.000 1.098 181 D HN -0.073 nan 8.370 nan 0.000 0.541 182 P HA 0.057 nan 4.420 nan 0.000 0.274 182 P C 0.890 178.002 177.300 -0.314 0.000 1.352 182 P CA -0.015 62.699 63.100 -0.644 0.000 0.947 182 P CB 0.335 31.303 31.700 -1.220 0.000 1.437 183 S N 0.292 115.859 115.700 -0.220 0.000 2.420 183 S HA -0.234 4.236 4.470 -0.000 0.000 0.237 183 S C 1.934 176.481 174.600 -0.088 0.000 1.023 183 S CA 1.204 59.326 58.200 -0.130 0.000 0.991 183 S CB -0.967 62.178 63.200 -0.092 0.000 0.792 183 S HN 0.243 nan 8.310 nan 0.000 0.488 184 Q N -0.014 119.738 119.800 -0.079 0.000 2.339 184 Q HA 0.071 4.411 4.340 -0.000 0.000 0.205 184 Q C 2.003 178.016 176.000 0.021 0.000 0.925 184 Q CA 0.470 56.252 55.803 -0.035 0.000 0.898 184 Q CB 0.037 28.741 28.738 -0.057 0.000 1.013 184 Q HN 0.482 nan 8.270 nan 0.000 0.504 185 E N 1.324 121.533 120.200 0.016 0.000 2.035 185 E HA -0.228 4.122 4.350 -0.000 0.000 0.204 185 E C 2.039 178.709 176.600 0.116 0.000 1.025 185 E CA 1.191 57.668 56.400 0.128 0.000 0.835 185 E CB -0.532 29.219 29.700 0.085 0.000 0.764 185 E HN 0.357 nan 8.360 nan 0.000 0.457 186 L N 0.588 121.802 121.223 -0.015 0.000 2.081 186 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 186 L C 2.673 179.475 176.870 -0.114 0.000 1.080 186 L CA 1.646 56.425 54.840 -0.102 0.000 0.754 186 L CB -0.460 41.503 42.059 -0.160 0.000 0.893 186 L HN 0.242 nan 8.230 nan 0.000 0.433 187 E N 0.029 120.204 120.200 -0.042 0.000 2.072 187 E HA -0.238 4.112 4.350 -0.000 0.000 0.190 187 E C 2.171 178.785 176.600 0.023 0.000 0.982 187 E CA 0.843 57.227 56.400 -0.027 0.000 0.803 187 E CB -0.080 29.619 29.700 -0.000 0.000 0.755 187 E HN 0.364 nan 8.360 nan 0.000 0.453 188 F N 1.520 121.437 119.950 -0.056 0.000 2.102 188 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 188 F C 1.864 177.648 175.800 -0.028 0.000 1.105 188 F CA 1.492 59.465 58.000 -0.045 0.000 1.239 188 F CB -0.247 38.727 39.000 -0.045 0.000 0.991 188 F HN -0.002 nan 8.300 nan 0.000 0.474 189 I N 0.441 120.912 120.570 -0.165 0.000 2.286 189 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 189 I C 2.686 178.624 176.117 -0.298 0.000 1.115 189 I CA 1.152 62.292 61.300 -0.267 0.000 1.392 189 I CB -0.964 36.993 38.000 -0.072 0.000 1.065 189 I HN 0.264 nan 8.210 nan 0.000 0.418 190 A N 0.446 123.128 122.820 -0.230 0.000 1.972 190 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 190 A C 1.909 179.429 177.584 -0.106 0.000 1.169 190 A CA 1.961 53.916 52.037 -0.136 0.000 0.635 190 A CB -0.488 18.440 19.000 -0.119 0.000 0.810 190 A HN 0.349 nan 8.150 nan 0.000 0.446 191 D N 0.029 120.331 120.400 -0.163 0.000 2.123 191 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 191 D C 1.921 178.109 176.300 -0.186 0.000 0.976 191 D CA 0.881 54.795 54.000 -0.144 0.000 0.831 191 D CB -0.244 40.476 40.800 -0.133 0.000 0.974 191 D HN 0.333 nan 8.370 nan 0.000 0.469 192 I N 0.941 121.319 120.570 -0.319 0.000 2.226 192 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 192 I C 2.440 178.463 176.117 -0.155 0.000 1.100 192 I CA 0.728 61.875 61.300 -0.254 0.000 1.374 192 I CB -0.926 36.894 38.000 -0.300 0.000 1.057 192 I HN 0.055 nan 8.210 nan 0.000 0.413 193 L N 0.461 121.567 121.223 -0.194 0.000 2.353 193 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 193 L C 2.195 179.033 176.870 -0.054 0.000 1.133 193 L CA 0.720 55.464 54.840 -0.161 0.000 0.798 193 L CB -0.613 41.288 42.059 -0.263 0.000 0.922 193 L HN 0.386 nan 8.230 nan 0.000 0.445 194 N N -0.021 118.649 118.700 -0.051 0.000 2.409 194 N HA -0.124 4.616 4.740 -0.000 0.000 0.179 194 N C 1.546 177.050 175.510 -0.010 0.000 1.032 194 N CA 0.794 53.834 53.050 -0.016 0.000 0.898 194 N CB 0.305 38.782 38.487 -0.015 0.000 0.971 194 N HN 0.541 nan 8.380 nan 0.000 0.441 195 Q N -0.918 118.869 119.800 -0.022 0.000 2.402 195 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 195 Q C -0.523 175.483 176.000 0.011 0.000 0.919 195 Q CA 0.437 56.236 55.803 -0.007 0.000 0.923 195 Q CB 0.746 29.473 28.738 -0.018 0.000 1.048 195 Q HN 0.077 nan 8.270 nan 0.000 0.515 196 D N -0.773 119.635 120.400 0.014 0.000 2.362 196 D HA 0.210 4.850 4.640 -0.000 0.000 0.232 196 D C -0.410 175.928 176.300 0.063 0.000 1.329 196 D CA -0.179 53.848 54.000 0.045 0.000 0.944 196 D CB 0.816 41.648 40.800 0.053 0.000 1.471 196 D HN 0.020 nan 8.370 nan 0.000 0.533 197 A N 3.233 126.113 122.820 0.099 0.000 2.248 197 A HA -0.048 4.272 4.320 -0.000 0.000 0.210 197 A C 1.335 179.145 177.584 0.378 0.000 1.174 197 A CA 0.868 53.015 52.037 0.184 0.000 0.750 197 A CB 0.022 19.120 19.000 0.164 0.000 0.780 197 A HN 0.430 nan 8.150 nan 0.000 0.478 198 K N -0.222 120.349 120.400 0.286 0.000 2.469 198 K HA 0.083 4.403 4.320 -0.000 0.000 0.204 198 K C 0.056 176.845 176.600 0.314 0.000 1.047 198 K CA -0.412 56.078 56.287 0.338 0.000 1.072 198 K CB 0.290 32.907 32.500 0.195 0.000 0.863 198 K HN 0.306 nan 8.250 nan 0.000 0.530 199 N N 1.442 120.274 118.700 0.220 0.000 2.417 199 N HA -0.121 4.619 4.740 -0.000 0.000 0.272 199 N C 0.494 176.106 175.510 0.171 0.000 1.304 199 N CA 0.484 53.625 53.050 0.152 0.000 0.906 199 N CB 0.266 38.786 38.487 0.055 0.000 1.135 199 N HN 0.187 nan 8.380 nan 0.000 0.483 200 Y N 4.772 125.073 120.300 0.003 0.000 2.207 200 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 200 Y C 2.081 177.814 175.900 -0.278 0.000 1.156 200 Y CA 1.713 59.756 58.100 -0.095 0.000 1.182 200 Y CB 0.047 38.373 38.460 -0.223 0.000 0.979 200 Y HN 0.718 nan 8.280 nan 0.000 0.521 201 H N -1.364 117.553 119.070 -0.254 0.000 2.353 201 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 201 H C 2.336 176.987 175.328 -1.128 0.000 1.090 201 H CA 1.179 56.759 56.048 -0.780 0.000 1.327 201 H CB -0.577 28.405 29.762 -1.298 0.000 1.383 201 H HN 0.480 nan 8.280 nan 0.000 0.508 202 A N 1.002 123.326 122.820 -0.827 0.000 1.877 202 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 202 A C 2.258 179.572 177.584 -0.449 0.000 1.186 202 A CA 1.253 52.847 52.037 -0.739 0.000 0.620 202 A CB -1.198 17.520 19.000 -0.470 0.000 0.822 202 A HN 0.437 nan 8.150 nan 0.000 0.443 203 W N -0.265 120.869 121.300 -0.278 0.000 2.363 203 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 203 W C 2.651 178.997 176.519 -0.289 0.000 1.212 203 W CA 1.417 58.609 57.345 -0.254 0.000 1.260 203 W CB -0.145 29.127 29.460 -0.312 0.000 1.131 203 W HN 0.507 nan 8.180 nan 0.000 0.530 204 Q N -0.390 119.332 119.800 -0.129 0.000 2.050 204 Q HA -0.296 4.044 4.340 -0.000 0.000 0.202 204 Q C 2.101 178.119 176.000 0.029 0.000 0.980 204 Q CA 2.056 57.793 55.803 -0.110 0.000 0.840 204 Q CB -0.415 28.252 28.738 -0.118 0.000 0.898 204 Q HN 0.385 nan 8.270 nan 0.000 0.424 205 H N 0.040 119.061 119.070 -0.080 0.000 2.387 205 H HA -0.059 4.497 4.556 0.000 0.000 0.299 205 H C 2.101 177.556 175.328 0.211 0.000 1.090 205 H CA 1.959 58.085 56.048 0.130 0.000 1.332 205 H CB 0.108 29.968 29.762 0.164 0.000 1.386 205 H HN 0.118 nan 8.280 nan 0.000 0.516 206 R N 0.015 120.580 120.500 0.109 0.000 2.096 206 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 206 R C 2.228 178.534 176.300 0.010 0.000 1.127 206 R CA 1.788 57.911 56.100 0.037 0.000 0.968 206 R CB 0.031 30.318 30.300 -0.021 0.000 0.861 206 R HN 0.528 nan 8.270 nan 0.000 0.440 207 Q N -1.100 118.681 119.800 -0.032 0.000 2.119 207 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 207 Q C 1.697 177.729 176.000 0.055 0.000 0.972 207 Q CA 1.518 57.234 55.803 -0.145 0.000 0.847 207 Q CB -0.211 28.191 28.738 -0.560 0.000 0.903 207 Q HN 0.459 nan 8.270 nan 0.000 0.433 208 W N 1.033 122.286 121.300 -0.079 0.000 2.354 208 W HA -0.210 4.450 4.660 0.000 0.000 0.315 208 W C 1.861 178.359 176.519 -0.035 0.000 1.206 208 W CA 1.370 58.690 57.345 -0.042 0.000 1.290 208 W CB -0.445 28.973 29.460 -0.070 0.000 1.152 208 W HN -0.189 nan 8.180 nan 0.000 0.489 209 V N 1.549 121.317 119.914 -0.243 0.000 2.255 209 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 209 V C 2.324 178.241 176.094 -0.295 0.000 1.051 209 V CA 2.324 64.395 62.300 -0.382 0.000 1.018 209 V CB -1.028 30.693 31.823 -0.170 0.000 0.641 209 V HN 0.249 nan 8.190 nan 0.000 0.445 210 I N -0.377 120.021 120.570 -0.287 0.000 2.208 210 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 210 I C 2.645 178.329 176.117 -0.722 0.000 1.097 210 I CA 2.040 63.035 61.300 -0.508 0.000 1.363 210 I CB -0.315 37.371 38.000 -0.524 0.000 1.051 210 I HN 0.380 nan 8.210 nan 0.000 0.413 211 Q N 0.936 120.468 119.800 -0.447 0.000 2.049 211 Q HA -0.260 4.080 4.340 -0.000 0.000 0.198 211 Q C 2.062 177.913 176.000 -0.247 0.000 0.971 211 Q CA 1.671 57.356 55.803 -0.197 0.000 0.833 211 Q CB -0.016 28.781 28.738 0.098 0.000 0.896 211 Q HN 0.265 nan 8.270 nan 0.000 0.434 212 E N -0.604 119.301 120.200 -0.491 0.000 2.110 212 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 212 E C 0.315 176.416 176.600 -0.831 0.000 0.988 212 E CA 1.215 57.175 56.400 -0.735 0.000 0.804 212 E CB -0.010 28.919 29.700 -1.285 0.000 0.745 212 E HN 0.465 nan 8.360 nan 0.000 0.458 213 F N -1.042 118.685 119.950 -0.372 0.000 2.698 213 F HA 0.404 4.931 4.527 -0.000 0.000 0.304 213 F C 0.955 176.635 175.800 -0.200 0.000 1.108 213 F CA 0.324 58.175 58.000 -0.248 0.000 1.263 213 F CB -0.083 38.766 39.000 -0.251 0.000 1.013 213 F HN -0.053 nan 8.300 nan 0.000 0.532 214 R N 1.236 121.667 120.500 -0.115 0.000 3.092 214 R HA -0.191 4.149 4.340 -0.000 0.000 0.245 214 R C -0.468 175.746 176.300 -0.142 0.000 0.881 214 R CA 1.192 57.253 56.100 -0.065 0.000 0.614 214 R CB -3.253 27.129 30.300 0.136 0.000 1.128 214 R HN 0.543 nan 8.270 nan 0.000 0.483 215 L N -0.739 120.242 121.223 -0.403 0.000 3.048 215 L HA 0.315 4.655 4.340 -0.000 0.000 0.234 215 L C 1.164 177.865 176.870 -0.282 0.000 1.318 215 L CA -0.516 54.174 54.840 -0.249 0.000 1.109 215 L CB 0.143 42.077 42.059 -0.207 0.000 1.480 215 L HN 0.656 nan 8.230 nan 0.000 0.495 216 W N -0.355 120.930 121.300 -0.025 0.000 2.576 216 W HA -0.040 4.620 4.660 -0.000 0.000 0.270 216 W C 1.902 178.403 176.519 -0.032 0.000 1.255 216 W CA -0.064 57.257 57.345 -0.040 0.000 1.314 216 W CB -0.089 29.320 29.460 -0.086 0.000 1.101 216 W HN 0.334 nan 8.180 nan 0.000 0.595 217 D N 0.661 121.164 120.400 0.172 0.000 2.242 217 D HA -0.277 4.363 4.640 -0.000 0.000 0.190 217 D C 0.817 177.158 176.300 0.068 0.000 1.012 217 D CA 1.962 56.018 54.000 0.093 0.000 0.875 217 D CB -0.791 40.041 40.800 0.054 0.000 0.922 217 D HN 0.455 nan 8.370 nan 0.000 0.448 218 N N -0.680 118.054 118.700 0.057 0.000 2.184 218 N HA -0.001 4.739 4.740 -0.000 0.000 0.206 218 N C 1.218 176.784 175.510 0.092 0.000 1.151 218 N CA -0.158 52.925 53.050 0.055 0.000 0.878 218 N CB 0.722 39.226 38.487 0.028 0.000 1.014 218 N HN -0.030 nan 8.380 nan 0.000 0.512 219 E N 1.267 121.537 120.200 0.117 0.000 2.072 219 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 219 E C 1.644 178.360 176.600 0.193 0.000 0.985 219 E CA 0.763 57.275 56.400 0.187 0.000 0.801 219 E CB -0.044 29.789 29.700 0.222 0.000 0.750 219 E HN 0.202 nan 8.360 nan 0.000 0.452 220 L N 0.825 122.116 121.223 0.114 0.000 2.191 220 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 220 L C 2.225 179.098 176.870 0.005 0.000 1.103 220 L CA 1.827 56.685 54.840 0.030 0.000 0.769 220 L CB -0.452 41.591 42.059 -0.027 0.000 0.908 220 L HN 0.256 nan 8.230 nan 0.000 0.438 221 Q N -2.162 117.667 119.800 0.049 0.000 2.137 221 Q HA -0.236 4.104 4.340 -0.000 0.000 0.198 221 Q C 2.167 178.217 176.000 0.084 0.000 0.960 221 Q CA 1.340 57.168 55.803 0.041 0.000 0.847 221 Q CB -0.237 28.532 28.738 0.051 0.000 0.915 221 Q HN 0.619 nan 8.270 nan 0.000 0.448 222 Y N 0.419 120.725 120.300 0.010 0.000 2.181 222 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 222 Y C 1.945 177.864 175.900 0.032 0.000 1.146 222 Y CA 1.226 59.343 58.100 0.028 0.000 1.164 222 Y CB -0.304 38.187 38.460 0.052 0.000 0.982 222 Y HN -0.093 nan 8.280 nan 0.000 0.515 223 V N 0.508 120.429 119.914 0.013 0.000 2.295 223 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 223 V C 2.150 178.122 176.094 -0.205 0.000 1.049 223 V CA 2.293 64.519 62.300 -0.123 0.000 1.024 223 V CB -0.606 31.169 31.823 -0.080 0.000 0.648 223 V HN 0.399 nan 8.190 nan 0.000 0.447 224 D N -0.715 119.595 120.400 -0.150 0.000 2.149 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 224 D C 2.183 178.423 176.300 -0.099 0.000 0.990 224 D CA 1.528 55.458 54.000 -0.117 0.000 0.839 224 D CB -0.101 40.650 40.800 -0.082 0.000 0.948 224 D HN 0.551 nan 8.370 nan 0.000 0.460 225 Q N 0.413 120.145 119.800 -0.113 0.000 2.084 225 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 225 Q C 2.421 178.329 176.000 -0.153 0.000 0.978 225 Q CA 0.795 56.533 55.803 -0.108 0.000 0.844 225 Q CB -0.077 28.607 28.738 -0.090 0.000 0.898 225 Q HN 0.301 nan 8.270 nan 0.000 0.426 226 L N 0.468 121.538 121.223 -0.256 0.000 2.217 226 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 226 L C 2.360 179.137 176.870 -0.155 0.000 1.107 226 L CA 0.447 55.155 54.840 -0.220 0.000 0.783 226 L CB -0.190 41.700 42.059 -0.282 0.000 0.919 226 L HN 0.306 nan 8.230 nan 0.000 0.442 227 L N -0.524 120.583 121.223 -0.194 0.000 2.291 227 L HA -0.152 4.188 4.340 -0.000 0.000 0.214 227 L C 2.457 179.272 176.870 -0.092 0.000 1.120 227 L CA 0.908 55.630 54.840 -0.197 0.000 0.799 227 L CB -0.249 41.610 42.059 -0.333 0.000 0.925 227 L HN 0.230 nan 8.230 nan 0.000 0.446 228 K N -0.062 120.295 120.400 -0.071 0.000 2.116 228 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 228 K C 1.810 178.396 176.600 -0.022 0.000 1.052 228 K CA 0.859 57.125 56.287 -0.036 0.000 0.952 228 K CB 0.119 32.603 32.500 -0.027 0.000 0.729 228 K HN 0.386 nan 8.250 nan 0.000 0.446 229 E N 0.521 120.702 120.200 -0.032 0.000 2.150 229 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 229 E C 0.037 176.640 176.600 0.005 0.000 0.985 229 E CA 0.794 57.185 56.400 -0.014 0.000 0.814 229 E CB 0.145 29.832 29.700 -0.022 0.000 0.752 229 E HN 0.105 nan 8.360 nan 0.000 0.466 230 D N -0.438 119.965 120.400 0.005 0.000 2.362 230 D HA -0.017 4.623 4.640 -0.000 0.000 0.232 230 D C -0.109 176.225 176.300 0.057 0.000 1.329 230 D CA -0.182 53.841 54.000 0.037 0.000 0.944 230 D CB 1.074 41.902 40.800 0.047 0.000 1.471 230 D HN -0.133 nan 8.370 nan 0.000 0.533 231 V N 4.309 124.273 119.914 0.083 0.000 3.186 231 V HA -0.024 4.096 4.120 -0.000 0.000 0.270 231 V C 1.656 177.942 176.094 0.320 0.000 1.149 231 V CA 1.522 63.928 62.300 0.176 0.000 1.160 231 V CB -0.356 31.563 31.823 0.161 0.000 0.758 231 V HN 0.443 nan 8.190 nan 0.000 0.516 232 R N 0.136 120.753 120.500 0.195 0.000 2.317 232 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 232 R C 0.757 177.158 176.300 0.169 0.000 0.914 232 R CA -0.192 56.010 56.100 0.169 0.000 1.060 232 R CB -0.114 30.253 30.300 0.113 0.000 1.015 232 R HN 0.376 nan 8.270 nan 0.000 0.498 233 N N 1.854 120.655 118.700 0.169 0.000 2.406 233 N HA -0.080 4.660 4.740 -0.000 0.000 0.274 233 N C 0.480 176.086 175.510 0.161 0.000 1.249 233 N CA 0.289 53.411 53.050 0.120 0.000 0.951 233 N CB 0.596 39.125 38.487 0.070 0.000 1.241 233 N HN 0.058 nan 8.380 nan 0.000 0.485 234 N N 1.977 120.742 118.700 0.108 0.000 2.223 234 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 234 N C 1.151 176.646 175.510 -0.025 0.000 1.016 234 N CA 1.298 54.399 53.050 0.085 0.000 0.863 234 N CB 0.227 38.726 38.487 0.021 0.000 0.983 234 N HN 0.370 nan 8.380 nan 0.000 0.429 235 S N -0.969 114.626 115.700 -0.175 0.000 2.382 235 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 235 S C 1.953 176.081 174.600 -0.787 0.000 1.027 235 S CA 1.036 58.900 58.200 -0.561 0.000 0.991 235 S CB -0.231 62.517 63.200 -0.753 0.000 0.823 235 S HN 0.194 nan 8.310 nan 0.000 0.469 236 V N -0.180 119.425 119.914 -0.515 0.000 2.379 236 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 236 V C 1.848 177.721 176.094 -0.368 0.000 1.044 236 V CA 1.273 63.282 62.300 -0.485 0.000 1.036 236 V CB -0.794 30.841 31.823 -0.312 0.000 0.664 236 V HN 0.570 nan 8.190 nan 0.000 0.453 237 W N 0.578 121.736 121.300 -0.237 0.000 2.374 237 W HA -0.155 4.505 4.660 -0.000 0.000 0.288 237 W C 2.496 178.936 176.519 -0.132 0.000 1.218 237 W CA 1.684 58.898 57.345 -0.217 0.000 1.245 237 W CB -0.513 28.845 29.460 -0.171 0.000 1.126 237 W HN 0.305 nan 8.180 nan 0.000 0.545 238 N N 0.155 118.885 118.700 0.050 0.000 2.142 238 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 238 N C 1.725 177.283 175.510 0.081 0.000 1.023 238 N CA 1.664 54.744 53.050 0.050 0.000 0.852 238 N CB -0.327 38.099 38.487 -0.102 0.000 0.998 238 N HN 0.034 nan 8.380 nan 0.000 0.424 239 Q N 0.655 120.392 119.800 -0.105 0.000 2.124 239 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 239 Q C 2.094 178.228 176.000 0.222 0.000 0.977 239 Q CA 1.335 57.172 55.803 0.056 0.000 0.850 239 Q CB -0.197 28.491 28.738 -0.082 0.000 0.901 239 Q HN 0.315 nan 8.270 nan 0.000 0.429 240 R N -0.941 119.598 120.500 0.065 0.000 2.083 240 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 240 R C 2.346 178.798 176.300 0.253 0.000 1.137 240 R CA 1.716 57.841 56.100 0.041 0.000 0.951 240 R CB -0.490 29.671 30.300 -0.231 0.000 0.851 240 R HN 0.511 nan 8.270 nan 0.000 0.434 241 H N -0.349 118.933 119.070 0.353 0.000 2.423 241 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 241 H C 1.810 177.371 175.328 0.388 0.000 1.075 241 H CA 1.740 58.103 56.048 0.525 0.000 1.342 241 H CB -0.199 29.881 29.762 0.530 0.000 1.395 241 H HN 0.249 nan 8.280 nan 0.000 0.530 242 F N 1.114 121.246 119.950 0.304 0.000 2.102 242 F HA -0.180 4.347 4.527 0.000 0.000 0.298 242 F C 2.320 178.248 175.800 0.212 0.000 1.105 242 F CA 1.443 59.599 58.000 0.260 0.000 1.239 242 F CB -0.812 38.340 39.000 0.252 0.000 0.991 242 F HN -0.045 nan 8.300 nan 0.000 0.474 243 V N 1.113 121.097 119.914 0.117 0.000 2.237 243 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 243 V C 2.525 178.480 176.094 -0.233 0.000 1.046 243 V CA 2.295 64.594 62.300 -0.001 0.000 1.007 243 V CB -0.671 31.244 31.823 0.154 0.000 0.638 243 V HN 0.386 nan 8.190 nan 0.000 0.445 244 I N 1.109 121.565 120.570 -0.190 0.000 2.163 244 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 244 I C 2.631 178.459 176.117 -0.481 0.000 1.085 244 I CA 2.021 63.097 61.300 -0.374 0.000 1.347 244 I CB -0.572 37.153 38.000 -0.459 0.000 1.044 244 I HN 0.496 nan 8.210 nan 0.000 0.408 245 S N 0.291 115.761 115.700 -0.383 0.000 2.474 245 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 245 S C 1.491 175.894 174.600 -0.328 0.000 0.997 245 S CA 0.851 58.882 58.200 -0.282 0.000 0.949 245 S CB -0.366 62.731 63.200 -0.171 0.000 0.766 245 S HN 0.432 nan 8.310 nan 0.000 0.517 246 N N 1.071 119.458 118.700 -0.521 0.000 2.236 246 N HA 0.118 4.858 4.740 -0.000 0.000 0.196 246 N C 1.176 176.117 175.510 -0.948 0.000 1.114 246 N CA 1.100 53.689 53.050 -0.769 0.000 0.859 246 N CB 0.799 38.564 38.487 -1.203 0.000 0.982 246 N HN 0.818 nan 8.380 nan 0.000 0.493 247 T N -2.786 111.342 114.554 -0.710 0.000 3.330 247 T HA -0.006 4.344 4.350 -0.000 0.000 0.185 247 T C 1.938 176.410 174.700 -0.381 0.000 0.874 247 T CA 0.927 62.676 62.100 -0.584 0.000 1.268 247 T CB -0.702 67.878 68.868 -0.479 0.000 1.866 247 T HN 0.011 nan 8.240 nan 0.000 0.395 248 T N -0.392 113.963 114.554 -0.331 0.000 2.904 248 T HA 0.420 4.770 4.350 -0.000 0.000 0.267 248 T C 1.502 176.043 174.700 -0.264 0.000 1.059 248 T CA 1.023 62.965 62.100 -0.264 0.000 1.137 248 T CB -1.304 67.418 68.868 -0.244 0.000 0.879 248 T HN 1.709 nan 8.240 nan 0.000 0.467 249 G N 0.325 108.915 108.800 -0.350 0.000 2.728 249 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.294 249 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.294 249 G C -0.239 174.445 174.900 -0.361 0.000 1.342 249 G CA -0.147 44.786 45.100 -0.278 0.000 0.866 249 G HN 0.368 nan 8.290 nan 0.000 0.534 250 Y N 0.464 120.710 120.300 -0.089 0.000 2.481 250 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 250 Y C 2.708 178.589 175.900 -0.032 0.000 1.151 250 Y CA 0.914 58.977 58.100 -0.061 0.000 1.238 250 Y CB 0.668 39.093 38.460 -0.059 0.000 1.179 250 Y HN 0.728 nan 8.280 nan 0.000 0.524 251 S N -1.268 114.480 115.700 0.079 0.000 2.481 251 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 251 S C 0.649 175.269 174.600 0.033 0.000 0.996 251 S CA 0.535 58.769 58.200 0.056 0.000 0.942 251 S CB -0.212 63.005 63.200 0.028 0.000 0.768 251 S HN 0.302 nan 8.310 nan 0.000 0.520 252 D N 1.768 122.170 120.400 0.003 0.000 2.344 252 D HA 0.202 4.842 4.640 -0.000 0.000 0.253 252 D C 1.021 177.330 176.300 0.015 0.000 1.255 252 D CA -0.281 53.715 54.000 -0.008 0.000 0.894 252 D CB 0.536 41.309 40.800 -0.046 0.000 1.067 252 D HN 0.168 nan 8.370 nan 0.000 0.492 253 R N 2.816 123.335 120.500 0.032 0.000 2.185 253 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 253 R C 1.820 178.141 176.300 0.035 0.000 1.159 253 R CA 1.571 57.701 56.100 0.050 0.000 0.988 253 R CB -0.078 30.254 30.300 0.054 0.000 0.871 253 R HN 0.498 nan 8.270 nan 0.000 0.458 254 A N 0.304 123.132 122.820 0.014 0.000 1.929 254 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 254 A C 2.285 179.869 177.584 -0.001 0.000 1.176 254 A CA 1.009 53.049 52.037 0.006 0.000 0.628 254 A CB -0.163 18.833 19.000 -0.007 0.000 0.816 254 A HN 0.108 nan 8.150 nan 0.000 0.444 255 V N -0.297 119.606 119.914 -0.017 0.000 2.323 255 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 255 V C 2.447 178.555 176.094 0.023 0.000 1.041 255 V CA 1.760 64.035 62.300 -0.041 0.000 1.025 255 V CB -0.789 30.961 31.823 -0.122 0.000 0.656 255 V HN 0.566 nan 8.190 nan 0.000 0.451 256 L N 0.562 121.826 121.223 0.068 0.000 2.013 256 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 256 L C 2.490 179.402 176.870 0.069 0.000 1.073 256 L CA 2.504 57.418 54.840 0.123 0.000 0.753 256 L CB -0.744 41.375 42.059 0.099 0.000 0.890 256 L HN 0.497 nan 8.230 nan 0.000 0.432 257 E N -0.653 119.574 120.200 0.045 0.000 2.051 257 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 257 E C 2.450 179.080 176.600 0.049 0.000 0.991 257 E CA 1.235 57.655 56.400 0.033 0.000 0.799 257 E CB -0.245 29.474 29.700 0.032 0.000 0.748 257 E HN 0.494 nan 8.360 nan 0.000 0.449 258 R N 0.248 120.778 120.500 0.050 0.000 2.091 258 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 258 R C 2.079 178.451 176.300 0.120 0.000 1.136 258 R CA 1.669 57.805 56.100 0.060 0.000 0.959 258 R CB -0.025 30.286 30.300 0.019 0.000 0.856 258 R HN 0.162 nan 8.270 nan 0.000 0.437 259 E N 0.103 120.391 120.200 0.147 0.000 2.047 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.117 178.891 176.600 0.291 0.000 0.987 259 E CA 1.089 57.656 56.400 0.278 0.000 0.799 259 E CB -0.280 29.645 29.700 0.374 0.000 0.752 259 E HN 0.188 nan 8.360 nan 0.000 0.449 260 V N 1.424 121.423 119.914 0.141 0.000 2.407 260 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 260 V C 2.546 178.669 176.094 0.048 0.000 1.055 260 V CA 1.888 64.218 62.300 0.050 0.000 1.049 260 V CB -0.450 31.340 31.823 -0.055 0.000 0.662 260 V HN 0.196 nan 8.190 nan 0.000 0.455 261 Q N -0.584 119.258 119.800 0.071 0.000 2.046 261 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 261 Q C 2.074 178.126 176.000 0.088 0.000 0.975 261 Q CA 2.084 57.917 55.803 0.050 0.000 0.836 261 Q CB -0.633 28.139 28.738 0.056 0.000 0.896 261 Q HN 0.723 nan 8.270 nan 0.000 0.428 262 Y N 0.246 120.571 120.300 0.040 0.000 2.165 262 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 262 Y C 2.051 178.004 175.900 0.089 0.000 1.155 262 Y CA 2.291 60.424 58.100 0.055 0.000 1.164 262 Y CB -0.506 37.997 38.460 0.072 0.000 0.978 262 Y HN 0.150 nan 8.280 nan 0.000 0.513 263 T N 1.213 115.894 114.554 0.211 0.000 2.737 263 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 263 T C 2.034 176.642 174.700 -0.154 0.000 1.038 263 T CA 1.713 63.885 62.100 0.119 0.000 1.144 263 T CB -0.594 68.410 68.868 0.226 0.000 0.866 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 L N 0.939 122.060 121.223 -0.170 0.000 2.079 264 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 264 L C 2.862 179.606 176.870 -0.209 0.000 1.081 264 L CA 1.085 55.775 54.840 -0.249 0.000 0.752 264 L CB -0.534 41.408 42.059 -0.196 0.000 0.896 264 L HN 0.198 nan 8.230 nan 0.000 0.433 265 E N -0.356 119.741 120.200 -0.172 0.000 2.072 265 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 265 E C 2.261 178.757 176.600 -0.173 0.000 0.985 265 E CA 1.131 57.434 56.400 -0.162 0.000 0.801 265 E CB -0.206 29.397 29.700 -0.162 0.000 0.750 265 E HN 0.407 nan 8.360 nan 0.000 0.452 266 M N 0.229 119.693 119.600 -0.226 0.000 2.175 266 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 266 M C 2.481 178.721 176.300 -0.100 0.000 1.063 266 M CA 0.962 56.176 55.300 -0.143 0.000 1.119 266 M CB -0.842 31.735 32.600 -0.039 0.000 1.377 266 M HN 0.069 nan 8.290 nan 0.000 0.415 267 I N -0.306 120.144 120.570 -0.201 0.000 2.226 267 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 267 I C 2.716 178.816 176.117 -0.027 0.000 1.100 267 I CA 1.341 62.510 61.300 -0.219 0.000 1.374 267 I CB -0.495 37.177 38.000 -0.546 0.000 1.057 267 I HN 0.266 nan 8.210 nan 0.000 0.413 268 K N 1.000 121.362 120.400 -0.063 0.000 2.147 268 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 268 K C 1.919 178.607 176.600 0.147 0.000 1.049 268 K CA 1.108 57.409 56.287 0.023 0.000 0.936 268 K CB -0.574 31.858 32.500 -0.112 0.000 0.722 268 K HN 0.237 nan 8.250 nan 0.000 0.446 269 L N -0.012 121.246 121.223 0.059 0.000 2.109 269 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 269 L C 0.782 177.705 176.870 0.088 0.000 1.086 269 L CA 1.205 56.083 54.840 0.063 0.000 0.760 269 L CB 0.172 42.243 42.059 0.020 0.000 0.910 269 L HN 0.090 nan 8.230 nan 0.000 0.437 270 V N 0.641 120.615 119.914 0.100 0.000 2.558 270 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 270 V C -1.618 174.587 176.094 0.184 0.000 0.958 270 V CA -0.776 61.603 62.300 0.131 0.000 0.852 270 V CB 1.367 33.259 31.823 0.115 0.000 1.067 270 V HN 0.023 nan 8.190 nan 0.000 0.468 271 P HA -0.167 nan 4.420 nan 0.000 0.218 271 P C 0.547 178.148 177.300 0.501 0.000 1.148 271 P CA 1.195 64.522 63.100 0.379 0.000 0.822 271 P CB 0.277 32.188 31.700 0.352 0.000 0.784 272 H N 0.314 119.571 119.070 0.311 0.000 2.726 272 H HA 0.385 4.941 4.556 -0.000 0.000 0.244 272 H C -0.592 174.961 175.328 0.375 0.000 1.669 272 H CA -0.473 55.806 56.048 0.385 0.000 1.293 272 H CB -1.097 28.796 29.762 0.218 0.000 1.640 272 H HN -0.126 nan 8.280 nan 0.000 0.553 273 N N 2.480 121.308 118.700 0.214 0.000 2.621 273 N HA 0.017 4.757 4.740 -0.000 0.000 0.271 273 N C 0.551 175.861 175.510 -0.332 0.000 1.181 273 N CA -0.399 52.629 53.050 -0.036 0.000 0.805 273 N CB 0.907 39.392 38.487 -0.004 0.000 1.351 273 N HN 0.622 nan 8.380 nan 0.000 0.539 274 E N 1.268 121.026 120.200 -0.737 0.000 2.085 274 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 274 E C 0.738 177.061 176.600 -0.462 0.000 0.994 274 E CA 1.348 57.190 56.400 -0.930 0.000 0.801 274 E CB 0.319 29.597 29.700 -0.703 0.000 0.743 274 E HN 0.612 nan 8.360 nan 0.000 0.453 275 S N 0.316 115.771 115.700 -0.409 0.000 2.359 275 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 275 S C 2.024 176.087 174.600 -0.896 0.000 1.035 275 S CA 1.175 59.071 58.200 -0.507 0.000 1.018 275 S CB -0.290 62.647 63.200 -0.439 0.000 0.876 275 S HN 0.471 nan 8.310 nan 0.000 0.448 276 A N 0.494 122.666 122.820 -1.080 0.000 1.877 276 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 276 A C 1.868 179.040 177.584 -0.688 0.000 1.186 276 A CA 1.356 52.606 52.037 -1.313 0.000 0.620 276 A CB -1.088 17.366 19.000 -0.910 0.000 0.822 276 A HN 0.669 nan 8.150 nan 0.000 0.443 277 W N 0.373 121.437 121.300 -0.393 0.000 2.363 277 W HA -0.114 4.546 4.660 -0.000 0.000 0.296 277 W C 2.100 178.562 176.519 -0.095 0.000 1.212 277 W CA 1.099 58.350 57.345 -0.158 0.000 1.260 277 W CB -0.285 29.106 29.460 -0.114 0.000 1.131 277 W HN 0.317 nan 8.180 nan 0.000 0.530 278 N N -0.827 117.877 118.700 0.006 0.000 2.188 278 N HA -0.223 4.517 4.740 -0.000 0.000 0.184 278 N C 1.368 176.879 175.510 0.002 0.000 1.018 278 N CA 1.353 54.396 53.050 -0.011 0.000 0.858 278 N CB -1.036 37.407 38.487 -0.074 0.000 0.989 278 N HN 0.214 nan 8.380 nan 0.000 0.426 279 Y N 1.286 121.484 120.300 -0.169 0.000 2.133 279 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 279 Y C 2.222 178.112 175.900 -0.017 0.000 1.134 279 Y CA 0.990 59.052 58.100 -0.064 0.000 1.133 279 Y CB -0.657 37.792 38.460 -0.018 0.000 0.987 279 Y HN -0.016 nan 8.280 nan 0.000 0.502 280 L N 1.227 122.452 121.223 0.003 0.000 1.990 280 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 280 L C 2.425 179.346 176.870 0.085 0.000 1.072 280 L CA 2.397 57.238 54.840 0.002 0.000 0.755 280 L CB -1.009 41.055 42.059 0.008 0.000 0.889 280 L HN 0.281 nan 8.230 nan 0.000 0.432 281 K N -1.138 119.375 120.400 0.189 0.000 2.097 281 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 281 K C 1.984 178.508 176.600 -0.126 0.000 1.050 281 K CA 1.120 57.391 56.287 -0.026 0.000 0.938 281 K CB -0.525 31.858 32.500 -0.195 0.000 0.718 281 K HN 0.520 nan 8.250 nan 0.000 0.442 282 G N 2.041 110.752 108.800 -0.149 0.000 2.440 282 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 282 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 282 G C 1.441 176.178 174.900 -0.272 0.000 1.154 282 G CA 1.127 46.103 45.100 -0.206 0.000 0.767 282 G HN 0.527 nan 8.290 nan 0.000 0.552 283 I N -2.299 118.029 120.570 -0.404 0.000 3.428 283 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 283 I C 1.778 177.716 176.117 -0.299 0.000 1.287 283 I CA 0.636 61.626 61.300 -0.517 0.000 1.396 283 I CB -0.002 37.496 38.000 -0.836 0.000 1.062 283 I HN 0.102 nan 8.210 nan 0.000 0.471 284 L N 0.584 121.697 121.223 -0.184 0.000 2.685 284 L HA 0.092 4.432 4.340 -0.000 0.000 0.235 284 L C 2.628 179.498 176.870 0.000 0.000 1.070 284 L CA 0.304 55.093 54.840 -0.085 0.000 0.888 284 L CB -0.304 41.700 42.059 -0.092 0.000 1.203 284 L HN 0.268 nan 8.230 nan 0.000 0.499 285 Q N 0.584 120.349 119.800 -0.058 0.000 2.152 285 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 285 Q C 0.800 176.794 176.000 -0.010 0.000 0.985 285 Q CA 2.159 57.932 55.803 -0.049 0.000 0.863 285 Q CB -0.202 28.480 28.738 -0.093 0.000 0.904 285 Q HN 0.386 nan 8.270 nan 0.000 0.422 286 D N 0.363 120.757 120.400 -0.010 0.000 2.289 286 D HA -0.036 4.604 4.640 -0.000 0.000 0.207 286 D C 1.863 178.185 176.300 0.036 0.000 0.966 286 D CA 0.545 54.550 54.000 0.008 0.000 0.868 286 D CB 0.059 40.859 40.800 0.002 0.000 0.943 286 D HN 0.384 nan 8.370 nan 0.000 0.514 287 R N 0.339 120.882 120.500 0.071 0.000 2.161 287 R HA 0.209 4.549 4.340 -0.000 0.000 0.213 287 R C 0.929 177.287 176.300 0.097 0.000 1.055 287 R CA 0.721 56.888 56.100 0.111 0.000 0.996 287 R CB 0.081 30.516 30.300 0.224 0.000 0.901 287 R HN 0.057 nan 8.270 nan 0.000 0.456 288 G N 1.475 110.343 108.800 0.113 0.000 3.199 288 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.680 288 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.680 288 G C 0.292 175.282 174.900 0.149 0.000 1.197 288 G CA -0.659 44.486 45.100 0.074 0.000 1.143 288 G HN 0.100 nan 8.290 nan 0.000 0.492 289 L N 1.441 122.750 121.223 0.143 0.000 2.127 289 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 289 L C 3.024 180.015 176.870 0.202 0.000 1.089 289 L CA 2.185 57.158 54.840 0.221 0.000 0.757 289 L CB -0.412 41.703 42.059 0.093 0.000 0.899 289 L HN 0.853 nan 8.230 nan 0.000 0.434 290 S N -0.605 115.144 115.700 0.082 0.000 2.555 290 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 290 S C 1.781 176.361 174.600 -0.032 0.000 0.978 290 S CA 0.277 58.500 58.200 0.040 0.000 0.934 290 S CB -0.258 62.954 63.200 0.020 0.000 0.766 290 S HN 0.409 nan 8.310 nan 0.000 0.533 291 R N -0.121 120.288 120.500 -0.152 0.000 2.320 291 R HA 0.181 4.521 4.340 -0.000 0.000 0.211 291 R C -0.678 175.257 176.300 -0.609 0.000 0.931 291 R CA 0.250 56.117 56.100 -0.388 0.000 1.071 291 R CB -0.019 29.974 30.300 -0.511 0.000 1.025 291 R HN 0.498 nan 8.270 nan 0.000 0.495 292 Y N 0.418 120.737 120.300 0.031 0.000 2.747 292 Y HA 0.232 4.782 4.550 -0.000 0.000 0.362 292 Y C -1.531 174.383 175.900 0.024 0.000 1.026 292 Y CA -2.839 55.279 58.100 0.029 0.000 1.135 292 Y CB 0.851 39.335 38.460 0.040 0.000 1.175 292 Y HN -0.032 nan 8.280 nan 0.000 0.643 293 P HA -0.221 nan 4.420 nan 0.000 0.217 293 P C 0.677 178.018 177.300 0.069 0.000 1.151 293 P CA 1.637 64.776 63.100 0.065 0.000 0.849 293 P CB 0.617 32.337 31.700 0.034 0.000 0.787 294 N N -0.362 118.385 118.700 0.079 0.000 2.331 294 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 294 N C 1.842 177.375 175.510 0.038 0.000 1.019 294 N CA 0.473 53.555 53.050 0.053 0.000 0.881 294 N CB -0.998 37.519 38.487 0.050 0.000 0.972 294 N HN 0.135 nan 8.380 nan 0.000 0.435 295 L N 0.880 122.141 121.223 0.063 0.000 2.056 295 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 295 L C 2.009 178.874 176.870 -0.009 0.000 1.078 295 L CA 1.113 55.959 54.840 0.010 0.000 0.749 295 L CB -0.833 41.248 42.059 0.037 0.000 0.901 295 L HN 0.058 nan 8.230 nan 0.000 0.433 296 L N 0.112 121.353 121.223 0.030 0.000 1.989 296 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 296 L C 2.282 179.151 176.870 -0.002 0.000 1.071 296 L CA 1.897 56.739 54.840 0.003 0.000 0.749 296 L CB -1.280 40.791 42.059 0.021 0.000 0.890 296 L HN 0.388 nan 8.230 nan 0.000 0.431 297 N N -0.354 118.355 118.700 0.014 0.000 2.084 297 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 297 N C 1.860 177.369 175.510 -0.002 0.000 1.030 297 N CA 1.663 54.721 53.050 0.013 0.000 0.849 297 N CB -0.305 38.193 38.487 0.018 0.000 1.012 297 N HN 0.603 nan 8.380 nan 0.000 0.423 298 Q N 0.514 120.305 119.800 -0.016 0.000 2.170 298 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 298 Q C 2.039 178.015 176.000 -0.041 0.000 0.976 298 Q CA 0.830 56.612 55.803 -0.034 0.000 0.858 298 Q CB 0.070 28.777 28.738 -0.051 0.000 0.907 298 Q HN 0.347 nan 8.270 nan 0.000 0.433 299 L N -0.186 121.009 121.223 -0.046 0.000 2.095 299 L HA -0.121 4.218 4.340 -0.000 0.000 0.204 299 L C 2.236 179.105 176.870 -0.002 0.000 1.080 299 L CA 0.558 55.380 54.840 -0.029 0.000 0.759 299 L CB -0.269 41.748 42.059 -0.070 0.000 0.914 299 L HN 0.285 nan 8.230 nan 0.000 0.439 300 L N -0.215 121.006 121.223 -0.003 0.000 2.187 300 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 300 L C 1.543 178.425 176.870 0.020 0.000 1.100 300 L CA 1.027 55.876 54.840 0.015 0.000 0.765 300 L CB -0.477 41.599 42.059 0.029 0.000 0.904 300 L HN 0.269 nan 8.230 nan 0.000 0.437 301 D N -0.704 119.703 120.400 0.012 0.000 2.347 301 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 301 D C 2.121 178.436 176.300 0.024 0.000 0.985 301 D CA 0.595 54.604 54.000 0.014 0.000 0.879 301 D CB 0.234 41.035 40.800 0.002 0.000 0.919 301 D HN 0.249 nan 8.370 nan 0.000 0.526 302 L N -0.147 121.093 121.223 0.028 0.000 2.416 302 L HA 0.056 4.396 4.340 -0.000 0.000 0.216 302 L C 2.234 179.169 176.870 0.108 0.000 1.098 302 L CA 0.264 55.142 54.840 0.063 0.000 0.840 302 L CB -0.080 42.010 42.059 0.050 0.000 0.981 302 L HN -0.024 nan 8.230 nan 0.000 0.462 303 Q N 0.562 120.401 119.800 0.065 0.000 2.133 303 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 303 Q C -0.426 175.602 176.000 0.048 0.000 0.991 303 Q CA 2.201 58.031 55.803 0.045 0.000 0.867 303 Q CB -0.754 27.996 28.738 0.020 0.000 0.911 303 Q HN 0.360 nan 8.270 nan 0.000 0.417 304 P HA -0.192 nan 4.420 nan 0.000 0.213 304 P C 1.302 178.629 177.300 0.046 0.000 1.170 304 P CA 2.365 65.490 63.100 0.043 0.000 0.902 304 P CB -0.038 31.689 31.700 0.045 0.000 0.789 305 S N -2.476 113.277 115.700 0.088 0.000 2.541 305 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 305 S C 1.312 175.922 174.600 0.017 0.000 1.025 305 S CA 0.128 58.353 58.200 0.042 0.000 0.917 305 S CB -1.507 61.720 63.200 0.045 0.000 0.859 305 S HN 0.124 nan 8.310 nan 0.000 0.584 306 H N 2.209 121.307 119.070 0.048 0.000 3.068 306 H HA 0.537 5.093 4.556 0.000 0.000 0.297 306 H C 0.375 175.760 175.328 0.096 0.000 1.135 306 H CA 0.078 56.175 56.048 0.081 0.000 1.207 306 H CB -0.773 29.048 29.762 0.099 0.000 1.307 306 H HN 0.307 nan 8.280 nan 0.000 0.624 307 S N 0.983 116.757 115.700 0.122 0.000 2.603 307 S HA 0.499 4.969 4.470 -0.000 0.000 0.268 307 S C 0.202 174.823 174.600 0.034 0.000 1.317 307 S CA -0.072 58.161 58.200 0.056 0.000 1.012 307 S CB 0.376 63.578 63.200 0.004 0.000 0.926 307 S HN 0.605 nan 8.310 nan 0.000 0.539 308 S N 2.312 117.978 115.700 -0.058 0.000 2.611 308 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 308 S C -2.676 171.742 174.600 -0.304 0.000 1.131 308 S CA -0.937 57.194 58.200 -0.115 0.000 0.826 308 S CB 1.263 64.454 63.200 -0.014 0.000 1.095 308 S HN 0.453 nan 8.310 nan 0.000 0.461 309 P HA -0.107 nan 4.420 nan 0.000 0.218 309 P C 1.050 178.060 177.300 -0.483 0.000 1.149 309 P CA 1.308 64.145 63.100 -0.438 0.000 0.817 309 P CB -0.311 31.147 31.700 -0.404 0.000 0.785 310 Y N -0.179 119.865 120.300 -0.426 0.000 2.181 310 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 310 Y C 2.843 178.137 175.900 -1.010 0.000 1.146 310 Y CA 0.252 57.937 58.100 -0.693 0.000 1.164 310 Y CB -1.042 36.808 38.460 -1.017 0.000 0.982 310 Y HN -0.132 nan 8.280 nan 0.000 0.515 311 L N -0.143 120.455 121.223 -1.042 0.000 2.027 311 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 311 L C 2.106 178.756 176.870 -0.368 0.000 1.074 311 L CA 1.126 55.421 54.840 -0.909 0.000 0.745 311 L CB -0.322 41.454 42.059 -0.473 0.000 0.898 311 L HN 0.203 nan 8.230 nan 0.000 0.433 312 I N 0.575 120.960 120.570 -0.309 0.000 2.208 312 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 312 I C 2.882 178.868 176.117 -0.218 0.000 1.097 312 I CA 1.561 62.721 61.300 -0.234 0.000 1.363 312 I CB -1.938 35.891 38.000 -0.285 0.000 1.051 312 I HN 0.330 nan 8.210 nan 0.000 0.413 313 A N 0.437 123.113 122.820 -0.240 0.000 1.902 313 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 313 A C 2.369 179.953 177.584 0.000 0.000 1.181 313 A CA 1.307 53.268 52.037 -0.127 0.000 0.623 313 A CB -1.104 17.924 19.000 0.046 0.000 0.818 313 A HN 0.376 nan 8.150 nan 0.000 0.443 314 F N 0.342 120.209 119.950 -0.139 0.000 2.134 314 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 314 F C 2.035 177.773 175.800 -0.103 0.000 1.097 314 F CA 1.548 59.514 58.000 -0.057 0.000 1.264 314 F CB -0.091 38.911 39.000 0.004 0.000 1.001 314 F HN 0.141 nan 8.300 nan 0.000 0.479 315 L N -0.702 120.594 121.223 0.123 0.000 2.012 315 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 315 L C 2.324 179.067 176.870 -0.211 0.000 1.073 315 L CA 1.061 55.829 54.840 -0.120 0.000 0.748 315 L CB -0.895 41.081 42.059 -0.138 0.000 0.891 315 L HN 0.013 nan 8.230 nan 0.000 0.431 316 V N -0.194 119.700 119.914 -0.033 0.000 2.332 316 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 316 V C 2.123 178.250 176.094 0.055 0.000 1.055 316 V CA 1.988 64.332 62.300 0.075 0.000 1.038 316 V CB -0.557 31.289 31.823 0.039 0.000 0.651 316 V HN 0.455 nan 8.190 nan 0.000 0.450 317 D N -0.164 120.231 120.400 -0.007 0.000 2.144 317 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 317 D C 2.076 178.345 176.300 -0.051 0.000 0.984 317 D CA 1.238 55.211 54.000 -0.045 0.000 0.834 317 D CB -0.143 40.559 40.800 -0.162 0.000 0.955 317 D HN 0.410 nan 8.370 nan 0.000 0.465 318 I N 0.006 120.532 120.570 -0.074 0.000 2.179 318 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 318 I C 2.227 178.332 176.117 -0.020 0.000 1.088 318 I CA 1.059 62.326 61.300 -0.055 0.000 1.357 318 I CB -0.346 37.597 38.000 -0.095 0.000 1.051 318 I HN 0.047 nan 8.210 nan 0.000 0.409 319 Y N 0.619 120.934 120.300 0.025 0.000 2.165 319 Y HA -0.311 4.239 4.550 -0.000 0.000 0.286 319 Y C 2.724 178.594 175.900 -0.049 0.000 1.155 319 Y CA 1.327 59.419 58.100 -0.013 0.000 1.164 319 Y CB -0.227 38.223 38.460 -0.017 0.000 0.978 319 Y HN 0.242 nan 8.280 nan 0.000 0.513 320 E N 0.569 120.842 120.200 0.122 0.000 2.110 320 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 320 E C 1.593 178.197 176.600 0.006 0.000 0.988 320 E CA 1.453 57.877 56.400 0.040 0.000 0.804 320 E CB -0.118 29.621 29.700 0.065 0.000 0.745 320 E HN 0.387 nan 8.360 nan 0.000 0.458 321 D N -0.297 120.115 120.400 0.020 0.000 2.144 321 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 321 D C 2.006 178.308 176.300 0.004 0.000 0.984 321 D CA 1.231 55.239 54.000 0.012 0.000 0.834 321 D CB 0.054 40.864 40.800 0.016 0.000 0.955 321 D HN 0.220 nan 8.370 nan 0.000 0.465 322 M N -0.490 119.120 119.600 0.017 0.000 2.067 322 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 322 M C 2.273 178.542 176.300 -0.051 0.000 1.069 322 M CA 1.098 56.403 55.300 0.009 0.000 1.117 322 M CB -0.328 32.309 32.600 0.062 0.000 1.334 322 M HN 0.104 nan 8.290 nan 0.000 0.407 323 L N -0.395 120.750 121.223 -0.131 0.000 2.127 323 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 323 L C 2.236 178.985 176.870 -0.202 0.000 1.089 323 L CA 1.026 55.677 54.840 -0.316 0.000 0.757 323 L CB -0.653 40.935 42.059 -0.784 0.000 0.899 323 L HN 0.275 nan 8.230 nan 0.000 0.434 324 E N 0.231 120.384 120.200 -0.080 0.000 2.204 324 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 324 E C 0.676 177.288 176.600 0.020 0.000 0.989 324 E CA 0.641 57.059 56.400 0.030 0.000 0.824 324 E CB 0.147 29.871 29.700 0.040 0.000 0.756 324 E HN 0.360 nan 8.360 nan 0.000 0.477 325 N N 0.786 119.483 118.700 -0.004 0.000 2.761 325 N HA 0.049 4.789 4.740 -0.000 0.000 0.317 325 N C -0.759 174.748 175.510 -0.006 0.000 1.546 325 N CA 0.612 53.661 53.050 -0.002 0.000 1.015 325 N CB 0.674 39.157 38.487 -0.006 0.000 1.343 325 N HN 0.156 nan 8.380 nan 0.000 0.504 326 Q N -0.301 119.498 119.800 -0.003 0.000 2.402 326 Q HA -0.204 4.136 4.340 -0.000 0.000 0.370 326 Q C 0.856 176.850 176.000 -0.011 0.000 1.334 326 Q CA 1.063 56.864 55.803 -0.003 0.000 1.151 326 Q CB -2.845 25.896 28.738 0.005 0.000 1.324 326 Q HN 0.722 nan 8.270 nan 0.000 0.332 327 C N -1.345 117.943 119.300 -0.020 0.000 2.480 327 C HA 0.884 5.344 4.460 -0.000 0.000 0.344 327 C C 0.827 175.808 174.990 -0.015 0.000 1.380 327 C CA -0.182 58.827 59.018 -0.015 0.000 2.386 327 C CB 0.799 28.531 27.740 -0.013 0.000 2.210 327 C HN 1.341 nan 8.230 nan 0.000 0.640 328 D N 0.467 120.860 120.400 -0.011 0.000 2.255 328 D HA 0.408 5.048 4.640 -0.000 0.000 0.249 328 D C 0.326 176.615 176.300 -0.018 0.000 1.078 328 D CA -0.280 53.713 54.000 -0.012 0.000 0.896 328 D CB 0.050 40.846 40.800 -0.007 0.000 1.194 328 D HN 0.839 nan 8.370 nan 0.000 0.429 329 N N 0.294 118.981 118.700 -0.021 0.000 2.815 329 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 329 N C 1.251 176.735 175.510 -0.043 0.000 1.110 329 N CA 0.883 53.915 53.050 -0.030 0.000 0.699 329 N CB -0.804 37.664 38.487 -0.032 0.000 1.040 329 N HN 0.805 nan 8.380 nan 0.000 0.555 330 K N 1.137 121.514 120.400 -0.037 0.000 2.077 330 K HA -0.258 4.062 4.320 -0.000 0.000 0.213 330 K C 1.667 178.235 176.600 -0.055 0.000 1.051 330 K CA 2.237 58.494 56.287 -0.049 0.000 0.929 330 K CB -0.017 32.467 32.500 -0.028 0.000 0.715 330 K HN 0.236 nan 8.250 nan 0.000 0.451 331 E N 0.701 120.878 120.200 -0.038 0.000 2.150 331 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 331 E C 1.429 177.991 176.600 -0.063 0.000 0.985 331 E CA 1.748 58.125 56.400 -0.039 0.000 0.814 331 E CB -0.185 29.500 29.700 -0.026 0.000 0.752 331 E HN 0.387 nan 8.360 nan 0.000 0.466 332 D N -0.929 119.429 120.400 -0.070 0.000 2.149 332 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 332 D C 1.669 177.878 176.300 -0.152 0.000 0.972 332 D CA 0.942 54.887 54.000 -0.091 0.000 0.835 332 D CB 0.064 40.821 40.800 -0.072 0.000 0.966 332 D HN 0.157 nan 8.370 nan 0.000 0.476 333 I N 0.549 121.022 120.570 -0.162 0.000 2.202 333 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 333 I C 2.366 178.312 176.117 -0.285 0.000 1.091 333 I CA 0.611 61.753 61.300 -0.264 0.000 1.368 333 I CB -1.148 36.756 38.000 -0.159 0.000 1.058 333 I HN 0.209 nan 8.210 nan 0.000 0.410 334 L N 1.730 122.853 121.223 -0.166 0.000 2.043 334 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 334 L C 2.069 178.869 176.870 -0.116 0.000 1.075 334 L CA 1.947 56.720 54.840 -0.112 0.000 0.752 334 L CB -0.887 41.145 42.059 -0.045 0.000 0.891 334 L HN 0.253 nan 8.230 nan 0.000 0.432 335 N N -0.241 118.383 118.700 -0.127 0.000 2.331 335 N HA -0.138 4.602 4.740 -0.000 0.000 0.180 335 N C 1.673 177.093 175.510 -0.151 0.000 1.019 335 N CA 1.113 54.097 53.050 -0.110 0.000 0.881 335 N CB -0.110 38.324 38.487 -0.088 0.000 0.972 335 N HN 0.529 nan 8.380 nan 0.000 0.435 336 K N 0.840 121.079 120.400 -0.269 0.000 2.103 336 K HA 0.074 4.393 4.320 -0.000 0.000 0.204 336 K C 2.069 178.516 176.600 -0.254 0.000 1.052 336 K CA 0.936 57.011 56.287 -0.353 0.000 0.945 336 K CB 0.028 32.072 32.500 -0.759 0.000 0.722 336 K HN 0.075 nan 8.250 nan 0.000 0.443 337 A N 1.583 124.262 122.820 -0.234 0.000 1.873 337 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 337 A C 2.130 179.709 177.584 -0.008 0.000 1.186 337 A CA 1.093 53.130 52.037 -0.001 0.000 0.616 337 A CB -0.650 18.370 19.000 0.033 0.000 0.823 337 A HN 0.124 nan 8.150 nan 0.000 0.442 338 L N -0.573 120.628 121.223 -0.036 0.000 2.083 338 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 338 L C 3.139 179.989 176.870 -0.032 0.000 1.083 338 L CA 1.644 56.470 54.840 -0.024 0.000 0.752 338 L CB -0.942 41.101 42.059 -0.027 0.000 0.899 338 L HN 0.619 nan 8.230 nan 0.000 0.433 339 E N 0.705 120.878 120.200 -0.046 0.000 2.110 339 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 339 E C 2.058 178.628 176.600 -0.049 0.000 0.988 339 E CA 1.491 57.864 56.400 -0.044 0.000 0.804 339 E CB -0.772 28.898 29.700 -0.050 0.000 0.745 339 E HN 0.524 nan 8.360 nan 0.000 0.458 340 L N -0.408 120.789 121.223 -0.044 0.000 2.109 340 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 340 L C 2.858 179.632 176.870 -0.161 0.000 1.086 340 L CA 1.003 55.795 54.840 -0.080 0.000 0.760 340 L CB -0.352 41.691 42.059 -0.026 0.000 0.910 340 L HN 0.444 nan 8.230 nan 0.000 0.437 341 C N -0.021 119.212 119.300 -0.113 0.000 2.413 341 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 341 C C 2.788 177.733 174.990 -0.075 0.000 1.236 341 C CA 1.123 60.077 59.018 -0.107 0.000 1.735 341 C CB -0.557 27.204 27.740 0.035 0.000 2.031 341 C HN 0.519 nan 8.230 nan 0.000 0.474 342 E N 1.014 121.190 120.200 -0.040 0.000 2.110 342 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 342 E C 1.806 178.377 176.600 -0.049 0.000 0.988 342 E CA 1.228 57.617 56.400 -0.018 0.000 0.804 342 E CB -0.416 29.276 29.700 -0.013 0.000 0.745 342 E HN 0.623 nan 8.360 nan 0.000 0.458 343 I N -0.026 120.491 120.570 -0.089 0.000 2.315 343 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 343 I C 2.208 178.238 176.117 -0.145 0.000 1.117 343 I CA 0.724 61.963 61.300 -0.101 0.000 1.404 343 I CB -0.211 37.725 38.000 -0.108 0.000 1.071 343 I HN 0.163 nan 8.210 nan 0.000 0.419 344 L N 0.467 121.534 121.223 -0.261 0.000 2.005 344 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 344 L C 2.872 179.663 176.870 -0.132 0.000 1.072 344 L CA 1.480 56.081 54.840 -0.398 0.000 0.744 344 L CB -0.645 40.762 42.059 -1.086 0.000 0.895 344 L HN 0.222 nan 8.230 nan 0.000 0.433 345 A N -0.340 122.481 122.820 0.002 0.000 1.877 345 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 345 A C 2.499 180.133 177.584 0.083 0.000 1.186 345 A CA 2.221 54.355 52.037 0.162 0.000 0.620 345 A CB -0.565 18.543 19.000 0.181 0.000 0.822 345 A HN 0.206 nan 8.150 nan 0.000 0.443 346 K N -0.397 120.021 120.400 0.030 0.000 2.155 346 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 346 K C 1.728 178.330 176.600 0.003 0.000 1.052 346 K CA 1.844 58.141 56.287 0.016 0.000 0.948 346 K CB -0.273 32.228 32.500 0.002 0.000 0.728 346 K HN 0.937 nan 8.250 nan 0.000 0.448 347 E N -3.218 116.972 120.200 -0.017 0.000 2.608 347 E HA 0.168 4.518 4.350 -0.000 0.000 0.204 347 E C 1.606 178.183 176.600 -0.039 0.000 0.884 347 E CA -0.443 55.943 56.400 -0.024 0.000 1.533 347 E CB 0.182 29.864 29.700 -0.031 0.000 1.559 347 E HN -0.037 nan 8.360 nan 0.000 0.864 348 K N 0.695 121.054 120.400 -0.069 0.000 2.211 348 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 348 K C 0.117 176.676 176.600 -0.068 0.000 1.052 348 K CA 0.924 57.156 56.287 -0.092 0.000 0.973 348 K CB 0.317 32.726 32.500 -0.151 0.000 0.766 348 K HN 0.091 nan 8.250 nan 0.000 0.466 349 D N 0.225 120.614 120.400 -0.018 0.000 2.945 349 D HA 0.025 4.665 4.640 -0.000 0.000 0.340 349 D C 0.723 177.132 176.300 0.182 0.000 1.240 349 D CA 0.069 54.127 54.000 0.096 0.000 0.749 349 D CB 0.279 41.198 40.800 0.198 0.000 1.217 349 D HN 0.057 nan 8.370 nan 0.000 0.514 350 T N -1.604 113.012 114.554 0.105 0.000 2.803 350 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 350 T C 2.066 176.835 174.700 0.114 0.000 1.052 350 T CA 0.659 62.823 62.100 0.107 0.000 1.136 350 T CB -0.291 68.611 68.868 0.057 0.000 0.864 350 T HN 0.414 nan 8.240 nan 0.000 0.467 351 I N 0.320 120.950 120.570 0.099 0.000 2.530 351 I HA -0.046 4.124 4.170 -0.000 0.000 0.257 351 I C 2.214 178.379 176.117 0.080 0.000 1.179 351 I CA 1.080 62.424 61.300 0.073 0.000 1.440 351 I CB -0.018 38.016 38.000 0.056 0.000 1.087 351 I HN 0.147 nan 8.210 nan 0.000 0.440 352 R N 0.308 120.895 120.500 0.144 0.000 2.586 352 R HA 0.066 4.406 4.340 -0.000 0.000 0.336 352 R C 1.800 178.228 176.300 0.212 0.000 1.060 352 R CA -0.125 56.042 56.100 0.113 0.000 1.079 352 R CB 0.232 30.548 30.300 0.026 0.000 1.317 352 R HN 0.378 nan 8.270 nan 0.000 0.568 353 K N 0.720 121.253 120.400 0.222 0.000 2.059 353 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 353 K C 0.950 177.658 176.600 0.179 0.000 1.050 353 K CA 1.697 58.118 56.287 0.224 0.000 0.927 353 K CB -0.092 32.491 32.500 0.139 0.000 0.714 353 K HN 0.212 nan 8.250 nan 0.000 0.447 354 E N -0.160 120.111 120.200 0.119 0.000 2.150 354 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 354 E C 1.962 178.628 176.600 0.109 0.000 0.985 354 E CA 1.117 57.572 56.400 0.093 0.000 0.814 354 E CB -0.236 29.493 29.700 0.049 0.000 0.752 354 E HN 0.424 nan 8.360 nan 0.000 0.466 355 Y N -0.060 120.207 120.300 -0.055 0.000 2.163 355 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 355 Y C 1.651 177.519 175.900 -0.054 0.000 1.136 355 Y CA 1.487 59.507 58.100 -0.133 0.000 1.147 355 Y CB -0.532 37.696 38.460 -0.387 0.000 0.987 355 Y HN 0.039 nan 8.280 nan 0.000 0.509 356 W N 0.415 121.727 121.300 0.020 0.000 2.363 356 W HA -0.153 4.507 4.660 -0.000 0.000 0.296 356 W C 2.593 179.055 176.519 -0.096 0.000 1.212 356 W CA 1.208 58.497 57.345 -0.092 0.000 1.260 356 W CB -0.251 29.226 29.460 0.028 0.000 1.131 356 W HN -0.102 nan 8.180 nan 0.000 0.530 357 R N -0.805 119.805 120.500 0.184 0.000 2.092 357 R HA -0.202 4.138 4.340 -0.000 0.000 0.231 357 R C 2.115 178.452 176.300 0.061 0.000 1.119 357 R CA 1.763 57.928 56.100 0.109 0.000 0.970 357 R CB -0.860 29.500 30.300 0.101 0.000 0.864 357 R HN 0.323 nan 8.270 nan 0.000 0.440 358 Y N 0.567 120.811 120.300 -0.094 0.000 2.200 358 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 358 Y C 1.694 177.493 175.900 -0.168 0.000 1.137 358 Y CA 1.227 59.249 58.100 -0.130 0.000 1.163 358 Y CB -0.047 38.318 38.460 -0.158 0.000 0.988 358 Y HN -0.078 nan 8.280 nan 0.000 0.518 359 I N 0.735 121.052 120.570 -0.422 0.000 2.226 359 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 359 I C 2.672 178.660 176.117 -0.217 0.000 1.100 359 I CA 1.524 62.561 61.300 -0.438 0.000 1.374 359 I CB -1.959 35.885 38.000 -0.261 0.000 1.057 359 I HN 0.444 nan 8.210 nan 0.000 0.413 360 G N 0.961 109.711 108.800 -0.084 0.000 2.459 360 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 360 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 360 G C 1.849 176.705 174.900 -0.073 0.000 1.183 360 G CA 0.474 45.552 45.100 -0.037 0.000 0.776 360 G HN 0.309 nan 8.290 nan 0.000 0.552 361 R N 0.350 120.795 120.500 -0.092 0.000 2.117 361 R HA -0.075 4.264 4.340 -0.000 0.000 0.243 361 R C 2.964 179.183 176.300 -0.135 0.000 1.143 361 R CA 1.508 57.556 56.100 -0.088 0.000 0.968 361 R CB -0.440 29.824 30.300 -0.060 0.000 0.863 361 R HN 0.334 nan 8.270 nan 0.000 0.444 362 S N 1.129 116.684 115.700 -0.242 0.000 2.382 362 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 362 S C 1.982 176.486 174.600 -0.160 0.000 1.027 362 S CA 0.905 58.951 58.200 -0.257 0.000 0.991 362 S CB -0.102 62.838 63.200 -0.433 0.000 0.823 362 S HN 0.224 nan 8.310 nan 0.000 0.469 363 L N 1.189 122.355 121.223 -0.095 0.000 2.072 363 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 363 L C 2.883 179.766 176.870 0.021 0.000 1.079 363 L CA 0.969 55.823 54.840 0.025 0.000 0.752 363 L CB -0.537 41.564 42.059 0.070 0.000 0.906 363 L HN 0.294 nan 8.230 nan 0.000 0.436 364 Q N 0.227 120.015 119.800 -0.020 0.000 1.975 364 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 364 Q C 2.362 178.334 176.000 -0.047 0.000 0.990 364 Q CA 2.235 58.027 55.803 -0.019 0.000 0.845 364 Q CB -0.457 28.265 28.738 -0.028 0.000 0.913 364 Q HN 0.596 nan 8.270 nan 0.000 0.420 365 S N -0.155 115.499 115.700 -0.076 0.000 2.595 365 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 365 S C 1.538 176.054 174.600 -0.140 0.000 0.974 365 S CA 1.060 59.208 58.200 -0.088 0.000 0.942 365 S CB 0.056 63.209 63.200 -0.078 0.000 0.766 365 S HN 0.234 nan 8.310 nan 0.000 0.536 366 K N 0.319 120.580 120.400 -0.233 0.000 2.391 366 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 366 K C -0.536 175.709 176.600 -0.591 0.000 1.087 366 K CA 0.043 56.071 56.287 -0.432 0.000 1.012 366 K CB 0.409 32.560 32.500 -0.582 0.000 0.925 366 K HN 0.549 nan 8.250 nan 0.000 0.547 367 H N -0.376 118.678 119.070 -0.027 0.000 2.380 367 H HA 0.377 4.933 4.556 -0.000 0.000 0.231 367 H C -1.291 174.022 175.328 -0.025 0.000 1.415 367 H CA -0.549 55.485 56.048 -0.023 0.000 1.433 367 H CB 1.371 31.120 29.762 -0.022 0.000 1.544 367 H HN -0.077 nan 8.280 nan 0.000 0.503 368 S N 0.000 115.727 115.700 0.045 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.203 63.200 0.004 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517