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 3k8e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY ASTRLPGKPL VDINGKPMIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCMTRAD HQSGTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PMIPATIIRQ VADNLAQRQV GMATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAEGX XXVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEMLEQ LRVLWYGEKI HVAVAQEVPG TGVDTPEDLE RVRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.721 174.600 0.202 0.000 1.055 2 S CA 0.000 58.268 58.200 0.114 0.000 1.107 2 S CB 0.000 63.291 63.200 0.152 0.000 0.593 3 F N 0.850 120.768 119.950 -0.053 0.000 2.686 3 F HA 0.891 5.418 4.527 0.000 0.000 0.311 3 F C -1.550 174.191 175.800 -0.097 0.000 1.128 3 F CA -0.976 56.977 58.000 -0.078 0.000 0.946 3 F CB 1.284 40.251 39.000 -0.054 0.000 1.336 3 F HN 0.080 nan 8.300 nan 0.000 0.457 4 V N 2.407 122.310 119.914 -0.018 0.000 2.555 4 V HA 0.639 4.759 4.120 0.000 0.000 0.302 4 V C -0.843 175.290 176.094 0.064 0.000 1.038 4 V CA -0.864 61.355 62.300 -0.136 0.000 0.887 4 V CB 1.889 33.488 31.823 -0.375 0.000 0.991 4 V HN 0.759 nan 8.190 nan 0.000 0.434 5 V N 6.237 126.180 119.914 0.048 0.000 2.417 5 V HA 0.525 4.645 4.120 0.000 0.000 0.291 5 V C -0.251 175.904 176.094 0.102 0.000 1.024 5 V CA -0.382 61.990 62.300 0.120 0.000 0.861 5 V CB 1.632 33.533 31.823 0.130 0.000 0.985 5 V HN 0.646 nan 8.190 nan 0.000 0.436 6 I N 5.884 126.529 120.570 0.124 0.000 2.378 6 I HA 0.489 4.659 4.170 0.000 0.000 0.291 6 I C -0.556 175.628 176.117 0.112 0.000 0.992 6 I CA -0.375 61.000 61.300 0.124 0.000 1.154 6 I CB 1.830 39.916 38.000 0.144 0.000 1.315 6 I HN 0.447 nan 8.210 nan 0.000 0.448 7 I N 8.285 128.912 120.570 0.095 0.000 2.371 7 I HA 0.275 4.445 4.170 0.000 0.000 0.282 7 I C -2.228 173.939 176.117 0.083 0.000 1.031 7 I CA -1.816 59.535 61.300 0.085 0.000 1.180 7 I CB 1.115 39.159 38.000 0.073 0.000 1.336 7 I HN 0.274 nan 8.210 nan 0.000 0.467 8 P HA 0.144 nan 4.420 nan 0.000 0.252 8 P C 0.092 177.443 177.300 0.084 0.000 1.727 8 P CA -0.160 62.990 63.100 0.083 0.000 1.134 8 P CB 0.257 32.007 31.700 0.083 0.000 1.876 9 A N 4.157 127.029 122.820 0.087 0.000 2.566 9 A HA 0.038 4.358 4.320 0.000 0.000 0.245 9 A C 0.568 178.220 177.584 0.114 0.000 1.056 9 A CA 0.046 52.138 52.037 0.093 0.000 0.757 9 A CB -0.256 18.806 19.000 0.103 0.000 0.979 9 A HN 0.500 nan 8.150 nan 0.000 0.508 10 R N 3.161 123.719 120.500 0.096 0.000 2.288 10 R HA 0.343 4.683 4.340 0.000 0.000 0.326 10 R C -0.336 176.025 176.300 0.100 0.000 0.959 10 R CA -0.480 55.685 56.100 0.108 0.000 0.834 10 R CB 0.409 30.754 30.300 0.075 0.000 1.157 10 R HN 0.887 nan 8.270 nan 0.000 0.470 11 Y N 3.672 123.967 120.300 -0.007 0.000 2.201 11 Y HA 0.247 4.797 4.550 0.000 0.000 0.292 11 Y C 0.706 176.556 175.900 -0.083 0.000 1.119 11 Y CA 1.281 59.304 58.100 -0.129 0.000 1.127 11 Y CB 0.285 38.481 38.460 -0.439 0.000 1.019 11 Y HN 0.690 nan 8.280 nan 0.000 0.514 12 A N 0.584 123.515 122.820 0.186 0.000 2.488 12 A HA 0.439 4.759 4.320 0.000 0.000 0.249 12 A C -0.170 177.430 177.584 0.025 0.000 1.083 12 A CA 0.652 52.760 52.037 0.117 0.000 0.768 12 A CB -0.176 18.936 19.000 0.185 0.000 1.017 12 A HN 0.295 nan 8.150 nan 0.000 0.496 13 S N 1.763 117.452 115.700 -0.019 0.000 2.584 13 S HA 0.504 4.974 4.470 0.000 0.000 0.280 13 S C -0.317 174.268 174.600 -0.024 0.000 1.162 13 S CA -0.447 57.738 58.200 -0.024 0.000 0.951 13 S CB 0.790 63.958 63.200 -0.053 0.000 1.108 13 S HN 0.868 nan 8.310 nan 0.000 0.464 14 T N 4.316 118.865 114.554 -0.009 0.000 2.918 14 T HA 0.489 4.839 4.350 0.000 0.000 0.302 14 T C 0.987 175.676 174.700 -0.018 0.000 1.045 14 T CA -0.076 62.018 62.100 -0.010 0.000 1.114 14 T CB 0.697 69.564 68.868 -0.002 0.000 0.965 14 T HN 0.922 nan 8.240 nan 0.000 0.540 15 R N -0.175 120.313 120.500 -0.020 0.000 1.345 15 R HA -0.144 4.196 4.340 0.000 0.000 0.057 15 R C -0.167 176.111 176.300 -0.036 0.000 0.948 15 R CA 0.895 56.980 56.100 -0.024 0.000 1.970 15 R CB -1.281 29.006 30.300 -0.022 0.000 0.291 15 R HN 0.503 nan 8.270 nan 0.000 0.722 16 L N 0.295 121.488 121.223 -0.051 0.000 2.495 16 L HA 0.443 4.784 4.340 0.000 0.000 0.248 16 L C -2.191 174.608 176.870 -0.118 0.000 1.229 16 L CA -1.055 53.740 54.840 -0.075 0.000 0.942 16 L CB 1.663 43.677 42.059 -0.075 0.000 1.242 16 L HN 0.113 nan 8.230 nan 0.000 0.484 17 P HA 0.132 nan 4.420 nan 0.000 0.260 17 P C 0.903 178.041 177.300 -0.270 0.000 1.172 17 P CA 0.815 63.827 63.100 -0.147 0.000 0.760 17 P CB 0.406 32.060 31.700 -0.077 0.000 0.773 18 G N 2.533 110.998 108.800 -0.559 0.000 2.225 18 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 18 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 18 G C 1.098 175.645 174.900 -0.588 0.000 1.060 18 G CA 0.618 45.159 45.100 -0.932 0.000 0.833 18 G HN 0.839 nan 8.290 nan 0.000 0.498 19 K N 0.291 120.415 120.400 -0.459 0.000 2.034 19 K HA -0.134 4.186 4.320 0.000 0.000 0.214 19 K C 0.145 176.658 176.600 -0.145 0.000 1.051 19 K CA 2.280 58.432 56.287 -0.224 0.000 0.931 19 K CB -0.356 32.051 32.500 -0.155 0.000 0.715 19 K HN 0.470 nan 8.250 nan 0.000 0.446 20 P HA -0.121 nan 4.420 nan 0.000 0.220 20 P C 0.608 177.901 177.300 -0.012 0.000 1.148 20 P CA 0.880 63.964 63.100 -0.027 0.000 0.803 20 P CB 0.164 31.885 31.700 0.035 0.000 0.782 21 L N -1.734 119.464 121.223 -0.043 0.000 2.592 21 L HA 0.074 4.414 4.340 0.000 0.000 0.227 21 L C 0.569 177.429 176.870 -0.018 0.000 1.127 21 L CA -0.066 54.769 54.840 -0.009 0.000 0.884 21 L CB -0.911 41.157 42.059 0.016 0.000 1.065 21 L HN -0.244 nan 8.230 nan 0.000 0.457 22 V N 0.879 120.769 119.914 -0.040 0.000 2.617 22 V HA -0.123 3.997 4.120 0.000 0.000 0.304 22 V C 0.371 176.470 176.094 0.009 0.000 1.040 22 V CA -0.140 62.144 62.300 -0.027 0.000 1.149 22 V CB 0.576 32.374 31.823 -0.041 0.000 0.914 22 V HN 0.280 nan 8.190 nan 0.000 0.487 23 D N 4.976 125.383 120.400 0.013 0.000 2.348 23 D HA 0.305 4.945 4.640 0.000 0.000 0.253 23 D C -0.318 176.008 176.300 0.042 0.000 1.161 23 D CA -0.008 54.013 54.000 0.035 0.000 0.876 23 D CB 0.476 41.291 40.800 0.024 0.000 1.160 23 D HN 0.435 nan 8.370 nan 0.000 0.459 24 I N 3.999 124.624 120.570 0.091 0.000 2.464 24 I HA 0.189 4.359 4.170 0.000 0.000 0.277 24 I C -0.211 175.987 176.117 0.135 0.000 1.040 24 I CA -0.810 60.528 61.300 0.063 0.000 1.153 24 I CB 0.941 38.918 38.000 -0.039 0.000 1.274 24 I HN 0.434 nan 8.210 nan 0.000 0.469 25 N N 5.353 124.095 118.700 0.069 0.000 2.714 25 N HA -0.211 4.529 4.740 0.000 0.000 0.252 25 N C 0.914 176.480 175.510 0.094 0.000 1.014 25 N CA 1.303 54.395 53.050 0.070 0.000 0.735 25 N CB -0.788 37.733 38.487 0.056 0.000 0.924 25 N HN 1.155 nan 8.380 nan 0.000 0.540 26 G N -1.654 107.189 108.800 0.072 0.000 2.213 26 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 26 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 26 G C -0.055 174.860 174.900 0.025 0.000 0.992 26 G CA 0.548 45.674 45.100 0.043 0.000 0.632 26 G HN 0.512 nan 8.290 nan 0.000 0.511 27 K N 0.799 121.227 120.400 0.046 0.000 2.385 27 K HA 0.561 4.881 4.320 0.000 0.000 0.248 27 K C -2.942 173.678 176.600 0.033 0.000 0.955 27 K CA -2.274 53.986 56.287 -0.044 0.000 0.816 27 K CB 2.757 35.073 32.500 -0.306 0.000 1.250 27 K HN -0.079 nan 8.250 nan 0.000 0.434 28 P HA -0.012 nan 4.420 nan 0.000 0.268 28 P C 0.507 177.866 177.300 0.100 0.000 1.205 28 P CA 0.030 63.156 63.100 0.043 0.000 0.771 28 P CB 0.523 32.233 31.700 0.018 0.000 0.858 29 M N 3.562 123.234 119.600 0.120 0.000 2.108 29 M HA -0.232 4.249 4.480 0.000 0.000 0.257 29 M C 1.610 177.981 176.300 0.119 0.000 1.071 29 M CA 2.102 57.488 55.300 0.144 0.000 1.093 29 M CB -0.542 32.091 32.600 0.056 0.000 1.345 29 M HN 0.246 nan 8.290 nan 0.000 0.403 30 I N -0.040 120.570 120.570 0.067 0.000 2.361 30 I HA -0.205 3.965 4.170 0.000 0.000 0.251 30 I C 1.892 178.034 176.117 0.042 0.000 1.133 30 I CA 1.207 62.540 61.300 0.055 0.000 1.413 30 I CB -0.207 37.822 38.000 0.049 0.000 1.073 30 I HN 0.156 nan 8.210 nan 0.000 0.424 31 V N 0.383 120.301 119.914 0.006 0.000 2.548 31 V HA -0.259 3.861 4.120 0.000 0.000 0.249 31 V C 2.477 178.527 176.094 -0.073 0.000 1.055 31 V CA 1.747 64.015 62.300 -0.055 0.000 1.065 31 V CB -1.026 30.727 31.823 -0.116 0.000 0.681 31 V HN 0.476 nan 8.190 nan 0.000 0.462 32 H N -0.312 118.763 119.070 0.009 0.000 2.353 32 H HA -0.099 4.457 4.556 0.000 0.000 0.300 32 H C 2.370 177.704 175.328 0.010 0.000 1.090 32 H CA 1.944 57.996 56.048 0.007 0.000 1.327 32 H CB -0.172 29.592 29.762 0.003 0.000 1.383 32 H HN 0.326 nan 8.280 nan 0.000 0.508 33 V N 1.299 121.292 119.914 0.132 0.000 2.358 33 V HA -0.209 3.911 4.120 0.000 0.000 0.246 33 V C 2.715 178.845 176.094 0.060 0.000 1.047 33 V CA 1.232 63.581 62.300 0.082 0.000 1.035 33 V CB -0.723 31.139 31.823 0.065 0.000 0.658 33 V HN 0.178 nan 8.190 nan 0.000 0.452 34 L N 0.597 121.848 121.223 0.046 0.000 2.043 34 L HA -0.228 4.112 4.340 0.000 0.000 0.212 34 L C 2.354 179.239 176.870 0.025 0.000 1.075 34 L CA 2.103 56.961 54.840 0.030 0.000 0.752 34 L CB -0.677 41.391 42.059 0.014 0.000 0.891 34 L HN 0.369 nan 8.230 nan 0.000 0.432 35 E N -1.099 119.115 120.200 0.023 0.000 2.077 35 E HA -0.204 4.147 4.350 0.000 0.000 0.193 35 E C 2.202 178.826 176.600 0.040 0.000 0.989 35 E CA 0.934 57.348 56.400 0.024 0.000 0.800 35 E CB -0.060 29.652 29.700 0.021 0.000 0.746 35 E HN 0.363 nan 8.360 nan 0.000 0.452 36 R N 0.341 120.874 120.500 0.054 0.000 2.081 36 R HA -0.077 4.263 4.340 0.000 0.000 0.235 36 R C 2.228 178.559 176.300 0.052 0.000 1.131 36 R CA 1.305 57.436 56.100 0.051 0.000 0.960 36 R CB -0.985 29.345 30.300 0.050 0.000 0.856 36 R HN 0.183 nan 8.270 nan 0.000 0.436 37 A N 1.287 124.139 122.820 0.054 0.000 1.902 37 A HA -0.165 4.155 4.320 0.000 0.000 0.217 37 A C 2.315 179.924 177.584 0.042 0.000 1.181 37 A CA 1.390 53.465 52.037 0.063 0.000 0.623 37 A CB -0.399 18.636 19.000 0.059 0.000 0.818 37 A HN 0.235 nan 8.150 nan 0.000 0.443 38 R N -0.347 120.166 120.500 0.022 0.000 2.083 38 R HA -0.157 4.184 4.340 0.000 0.000 0.237 38 R C 2.072 178.378 176.300 0.010 0.000 1.137 38 R CA 1.759 57.860 56.100 0.002 0.000 0.951 38 R CB -0.358 29.942 30.300 0.001 0.000 0.851 38 R HN 0.677 nan 8.270 nan 0.000 0.434 39 E N 0.168 120.384 120.200 0.027 0.000 2.267 39 E HA -0.163 4.187 4.350 0.000 0.000 0.197 39 E C 1.840 178.473 176.600 0.054 0.000 0.998 39 E CA 1.389 57.809 56.400 0.033 0.000 0.830 39 E CB -0.021 29.700 29.700 0.034 0.000 0.751 39 E HN 0.348 nan 8.360 nan 0.000 0.491 40 S N -0.601 115.149 115.700 0.083 0.000 2.515 40 S HA 0.007 4.477 4.470 0.000 0.000 0.231 40 S C 1.711 176.431 174.600 0.201 0.000 0.987 40 S CA 0.644 58.944 58.200 0.167 0.000 0.936 40 S CB 0.050 63.408 63.200 0.263 0.000 0.766 40 S HN 0.393 nan 8.310 nan 0.000 0.528 41 G N 0.601 109.433 108.800 0.054 0.000 2.157 41 G HA2 -0.088 3.872 3.960 0.000 0.000 0.248 41 G HA3 -0.088 3.872 3.960 0.000 0.000 0.248 41 G C 0.280 175.006 174.900 -0.291 0.000 0.979 41 G CA 0.019 45.100 45.100 -0.031 0.000 0.650 41 G HN 1.379 nan 8.290 nan 0.000 0.529 42 A N 0.537 123.065 122.820 -0.488 0.000 2.531 42 A HA 0.496 4.817 4.320 0.000 0.000 0.236 42 A C 1.362 178.678 177.584 -0.448 0.000 1.062 42 A CA 1.291 52.804 52.037 -0.874 0.000 0.760 42 A CB 0.185 18.863 19.000 -0.536 0.000 0.995 42 A HN 1.120 nan 8.150 nan 0.000 0.501 43 E N 1.450 121.390 120.200 -0.434 0.000 2.318 43 E HA 0.025 4.375 4.350 0.000 0.000 0.193 43 E C 0.079 176.606 176.600 -0.122 0.000 0.998 43 E CA 0.261 56.532 56.400 -0.215 0.000 0.859 43 E CB 0.254 29.849 29.700 -0.175 0.000 0.812 43 E HN 0.537 nan 8.360 nan 0.000 0.492 44 R N 0.537 120.960 120.500 -0.127 0.000 2.673 44 R HA 0.484 4.824 4.340 0.000 0.000 0.281 44 R C -1.239 175.045 176.300 -0.026 0.000 0.991 44 R CA -0.846 55.239 56.100 -0.026 0.000 0.896 44 R CB 1.797 32.141 30.300 0.073 0.000 1.201 44 R HN 0.015 nan 8.270 nan 0.000 0.457 45 I N 3.580 124.157 120.570 0.011 0.000 2.493 45 I HA 0.398 4.568 4.170 0.000 0.000 0.279 45 I C -0.246 175.903 176.117 0.054 0.000 1.045 45 I CA -0.023 61.294 61.300 0.028 0.000 1.106 45 I CB 1.384 39.393 38.000 0.015 0.000 1.216 45 I HN 0.386 nan 8.210 nan 0.000 0.459 46 I N 6.403 127.021 120.570 0.080 0.000 2.330 46 I HA 0.347 4.517 4.170 0.000 0.000 0.289 46 I C -0.331 175.832 176.117 0.077 0.000 1.001 46 I CA -0.940 60.410 61.300 0.085 0.000 1.193 46 I CB 1.464 39.537 38.000 0.122 0.000 1.345 46 I HN 0.121 nan 8.210 nan 0.000 0.461 47 V N 6.097 126.048 119.914 0.061 0.000 2.432 47 V HA 0.388 4.508 4.120 0.000 0.000 0.271 47 V C 0.662 176.792 176.094 0.060 0.000 1.046 47 V CA -0.410 61.928 62.300 0.062 0.000 0.945 47 V CB 1.169 33.026 31.823 0.055 0.000 0.992 47 V HN 0.816 nan 8.190 nan 0.000 0.471 48 A N 4.170 127.030 122.820 0.067 0.000 2.260 48 A HA 0.765 5.085 4.320 0.000 0.000 0.314 48 A C 0.029 177.655 177.584 0.069 0.000 1.257 48 A CA -0.300 51.773 52.037 0.059 0.000 0.871 48 A CB 1.165 20.200 19.000 0.059 0.000 1.166 48 A HN 0.805 nan 8.150 nan 0.000 0.522 49 T N 0.486 115.076 114.554 0.060 0.000 2.889 49 T HA 0.414 4.764 4.350 0.000 0.000 0.315 49 T C -0.577 174.143 174.700 0.033 0.000 1.291 49 T CA -0.032 62.118 62.100 0.083 0.000 1.028 49 T CB 1.326 70.266 68.868 0.120 0.000 1.235 49 T HN 0.660 nan 8.240 nan 0.000 0.491 50 D N 0.935 121.341 120.400 0.010 0.000 2.363 50 D HA 0.059 4.699 4.640 0.000 0.000 0.214 50 D C 0.022 176.153 176.300 -0.281 0.000 1.093 50 D CA -0.059 53.863 54.000 -0.130 0.000 0.837 50 D CB -0.024 40.667 40.800 -0.182 0.000 0.948 50 D HN 0.535 nan 8.370 nan 0.000 0.507 51 H N 1.318 120.314 119.070 -0.122 0.000 2.476 51 H HA 0.152 4.708 4.556 0.000 0.000 0.328 51 H C 0.822 176.086 175.328 -0.108 0.000 1.073 51 H CA -0.489 55.442 56.048 -0.195 0.000 1.229 51 H CB 2.309 31.837 29.762 -0.390 0.000 1.432 51 H HN -0.079 nan 8.280 nan 0.000 0.477 52 E N 2.221 122.413 120.200 -0.014 0.000 2.058 52 E HA -0.168 4.182 4.350 0.000 0.000 0.194 52 E C 1.512 178.130 176.600 0.030 0.000 0.997 52 E CA 1.326 57.725 56.400 -0.000 0.000 0.801 52 E CB -0.010 29.680 29.700 -0.017 0.000 0.746 52 E HN 0.757 nan 8.360 nan 0.000 0.450 53 D N 0.215 120.642 120.400 0.044 0.000 2.149 53 D HA -0.127 4.513 4.640 0.000 0.000 0.198 53 D C 2.030 178.380 176.300 0.083 0.000 0.990 53 D CA 0.897 54.936 54.000 0.065 0.000 0.839 53 D CB -0.675 40.177 40.800 0.087 0.000 0.948 53 D HN 0.084 nan 8.370 nan 0.000 0.460 54 V N 1.252 121.231 119.914 0.108 0.000 2.379 54 V HA -0.129 3.991 4.120 0.000 0.000 0.245 54 V C 2.884 179.021 176.094 0.073 0.000 1.044 54 V CA 1.635 64.002 62.300 0.113 0.000 1.036 54 V CB -0.897 31.019 31.823 0.155 0.000 0.664 54 V HN 0.392 nan 8.190 nan 0.000 0.453 55 A N 0.144 123.000 122.820 0.060 0.000 1.908 55 A HA -0.261 4.059 4.320 0.000 0.000 0.218 55 A C 2.353 179.953 177.584 0.028 0.000 1.181 55 A CA 2.063 54.123 52.037 0.038 0.000 0.627 55 A CB -0.480 18.534 19.000 0.023 0.000 0.818 55 A HN 0.532 nan 8.150 nan 0.000 0.445 56 R N -0.708 119.809 120.500 0.027 0.000 2.090 56 R HA 0.048 4.388 4.340 0.000 0.000 0.228 56 R C 2.485 178.796 176.300 0.019 0.000 1.110 56 R CA 0.993 57.105 56.100 0.019 0.000 0.973 56 R CB -0.426 29.885 30.300 0.018 0.000 0.869 56 R HN 0.505 nan 8.270 nan 0.000 0.440 57 A N 0.771 123.607 122.820 0.027 0.000 1.908 57 A HA -0.132 4.188 4.320 0.000 0.000 0.218 57 A C 2.322 179.914 177.584 0.012 0.000 1.181 57 A CA 1.474 53.523 52.037 0.020 0.000 0.627 57 A CB -0.590 18.428 19.000 0.030 0.000 0.818 57 A HN 0.111 nan 8.150 nan 0.000 0.445 58 V N 0.043 119.969 119.914 0.020 0.000 2.343 58 V HA -0.274 3.846 4.120 0.000 0.000 0.247 58 V C 2.417 178.516 176.094 0.008 0.000 1.051 58 V CA 2.350 64.659 62.300 0.015 0.000 1.036 58 V CB -0.871 30.967 31.823 0.025 0.000 0.654 58 V HN 0.653 nan 8.190 nan 0.000 0.451 59 E N 0.304 120.509 120.200 0.010 0.000 2.077 59 E HA -0.175 4.175 4.350 0.000 0.000 0.193 59 E C 2.345 178.945 176.600 0.001 0.000 0.989 59 E CA 1.211 57.614 56.400 0.005 0.000 0.800 59 E CB -0.395 29.308 29.700 0.006 0.000 0.746 59 E HN 0.587 nan 8.360 nan 0.000 0.452 60 A N 1.530 124.350 122.820 0.001 0.000 1.948 60 A HA -0.197 4.123 4.320 0.000 0.000 0.220 60 A C 2.315 179.893 177.584 -0.010 0.000 1.177 60 A CA 1.839 53.874 52.037 -0.004 0.000 0.636 60 A CB -0.623 18.375 19.000 -0.003 0.000 0.815 60 A HN 0.295 nan 8.150 nan 0.000 0.449 61 A N -1.939 120.873 122.820 -0.013 0.000 2.235 61 A HA 0.406 4.726 4.320 0.000 0.000 0.208 61 A C 1.755 179.330 177.584 -0.014 0.000 1.172 61 A CA 1.190 53.215 52.037 -0.020 0.000 0.786 61 A CB -1.038 17.943 19.000 -0.032 0.000 0.804 61 A HN 2.010 nan 8.150 nan 0.000 0.479 62 G N -1.707 107.088 108.800 -0.008 0.000 2.137 62 G HA2 -0.019 3.941 3.960 0.000 0.000 0.237 62 G HA3 -0.019 3.941 3.960 0.000 0.000 0.237 62 G C 0.569 175.467 174.900 -0.002 0.000 1.002 62 G CA 0.231 45.328 45.100 -0.005 0.000 0.702 62 G HN 1.359 nan 8.290 nan 0.000 0.515 63 G N -0.711 108.089 108.800 0.001 0.000 2.420 63 G HA2 0.554 4.514 3.960 0.000 0.000 0.284 63 G HA3 0.554 4.514 3.960 0.000 0.000 0.284 63 G C -0.120 174.787 174.900 0.012 0.000 1.177 63 G CA -0.027 45.077 45.100 0.008 0.000 0.841 63 G HN 0.435 nan 8.290 nan 0.000 0.527 64 E N 0.240 120.451 120.200 0.017 0.000 2.313 64 E HA 0.378 4.728 4.350 0.000 0.000 0.276 64 E C -0.699 175.917 176.600 0.026 0.000 1.031 64 E CA -0.341 56.071 56.400 0.021 0.000 0.857 64 E CB 1.171 30.888 29.700 0.029 0.000 1.040 64 E HN 0.122 nan 8.360 nan 0.000 0.408 65 V N 4.243 124.169 119.914 0.020 0.000 2.680 65 V HA 0.288 4.408 4.120 0.000 0.000 0.309 65 V C -0.697 175.405 176.094 0.014 0.000 1.052 65 V CA -0.851 61.462 62.300 0.022 0.000 0.908 65 V CB 1.821 33.655 31.823 0.019 0.000 1.001 65 V HN 0.845 nan 8.190 nan 0.000 0.431 66 C N 6.594 125.904 119.300 0.018 0.000 2.322 66 C HA 0.684 5.144 4.460 0.000 0.000 0.324 66 C C -0.084 174.907 174.990 0.002 0.000 1.249 66 C CA -0.767 58.252 59.018 0.003 0.000 1.453 66 C CB 0.542 28.285 27.740 0.006 0.000 2.145 66 C HN 0.886 nan 8.230 nan 0.000 0.466 67 M N 5.404 124.997 119.600 -0.012 0.000 2.162 67 M HA 0.375 4.855 4.480 0.000 0.000 0.356 67 M C 0.750 177.035 176.300 -0.026 0.000 1.303 67 M CA 0.650 55.938 55.300 -0.020 0.000 1.116 67 M CB 1.226 33.808 32.600 -0.031 0.000 1.632 67 M HN 0.856 nan 8.290 nan 0.000 0.469 68 T N 1.865 116.404 114.554 -0.025 0.000 2.949 68 T HA 0.676 5.027 4.350 0.000 0.000 0.287 68 T C 0.142 174.814 174.700 -0.047 0.000 1.034 68 T CA -1.134 60.950 62.100 -0.027 0.000 1.018 68 T CB 1.083 69.947 68.868 -0.007 0.000 1.135 68 T HN 0.609 nan 8.240 nan 0.000 0.532 69 R N -0.143 120.329 120.500 -0.047 0.000 2.594 69 R HA 0.525 4.865 4.340 0.000 0.000 0.272 69 R C 1.496 177.746 176.300 -0.083 0.000 1.074 69 R CA 0.110 56.171 56.100 -0.064 0.000 1.105 69 R CB 0.516 30.784 30.300 -0.054 0.000 1.008 69 R HN 0.870 nan 8.270 nan 0.000 0.472 70 A N 2.811 125.559 122.820 -0.121 0.000 1.841 70 A HA -0.082 4.238 4.320 0.000 0.000 0.214 70 A C 0.952 178.409 177.584 -0.212 0.000 1.195 70 A CA 1.434 53.366 52.037 -0.175 0.000 0.611 70 A CB -1.369 17.508 19.000 -0.204 0.000 0.835 70 A HN 0.960 nan 8.150 nan 0.000 0.443 71 D N 1.775 122.062 120.400 -0.189 0.000 6.826 71 D HA -0.050 4.591 4.640 0.000 0.000 0.196 71 D C 0.095 176.336 176.300 -0.098 0.000 1.416 71 D CA 0.758 54.665 54.000 -0.155 0.000 0.858 71 D CB -1.499 39.262 40.800 -0.065 0.000 1.523 71 D HN 0.526 nan 8.370 nan 0.000 0.885 72 H N 1.207 120.281 119.070 0.007 0.000 3.204 72 H HA 0.086 4.642 4.556 0.000 0.000 0.278 72 H C 0.423 175.763 175.328 0.019 0.000 0.879 72 H CA 0.973 57.032 56.048 0.019 0.000 1.410 72 H CB 0.213 29.989 29.762 0.023 0.000 1.322 72 H HN 0.742 nan 8.280 nan 0.000 0.544 73 Q N 1.373 121.246 119.800 0.121 0.000 2.379 73 Q HA 0.274 4.614 4.340 0.000 0.000 0.278 73 Q C -0.414 175.629 176.000 0.072 0.000 1.068 73 Q CA -0.825 55.023 55.803 0.075 0.000 0.816 73 Q CB 2.294 31.055 28.738 0.039 0.000 1.387 73 Q HN 0.759 nan 8.270 nan 0.000 0.413 74 S N -0.260 115.475 115.700 0.058 0.000 2.589 74 S HA 0.228 4.698 4.470 0.000 0.000 0.265 74 S C 1.167 175.795 174.600 0.047 0.000 1.342 74 S CA -0.095 58.137 58.200 0.053 0.000 1.005 74 S CB 0.930 64.160 63.200 0.049 0.000 0.909 74 S HN 0.881 nan 8.310 nan 0.000 0.555 75 G N 0.363 109.194 108.800 0.051 0.000 2.432 75 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 75 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 75 G C 1.181 176.098 174.900 0.029 0.000 1.135 75 G CA 1.080 46.212 45.100 0.053 0.000 0.767 75 G HN 0.727 nan 8.290 nan 0.000 0.550 76 T N 0.614 115.171 114.554 0.004 0.000 2.851 76 T HA -0.002 4.348 4.350 0.000 0.000 0.262 76 T C 2.199 176.868 174.700 -0.052 0.000 1.043 76 T CA 1.258 63.321 62.100 -0.060 0.000 1.140 76 T CB -0.081 68.729 68.868 -0.097 0.000 0.872 76 T HN 0.447 nan 8.240 nan 0.000 0.446 77 E N 0.924 121.119 120.200 -0.007 0.000 2.110 77 E HA -0.095 4.255 4.350 0.000 0.000 0.193 77 E C 2.487 179.079 176.600 -0.013 0.000 0.988 77 E CA 0.820 57.213 56.400 -0.012 0.000 0.804 77 E CB -0.069 29.634 29.700 0.006 0.000 0.745 77 E HN 0.341 nan 8.360 nan 0.000 0.458 78 R N 0.275 120.777 120.500 0.004 0.000 2.092 78 R HA -0.096 4.244 4.340 0.000 0.000 0.231 78 R C 2.342 178.648 176.300 0.010 0.000 1.119 78 R CA 0.777 56.884 56.100 0.011 0.000 0.970 78 R CB -0.193 30.126 30.300 0.031 0.000 0.864 78 R HN 0.132 nan 8.270 nan 0.000 0.440 79 L N 0.033 121.258 121.223 0.003 0.000 2.046 79 L HA -0.164 4.176 4.340 0.000 0.000 0.208 79 L C 2.601 179.459 176.870 -0.019 0.000 1.077 79 L CA 1.434 56.276 54.840 0.004 0.000 0.747 79 L CB -0.491 41.554 42.059 -0.024 0.000 0.896 79 L HN 0.216 nan 8.230 nan 0.000 0.432 80 A N -0.671 122.114 122.820 -0.057 0.000 1.917 80 A HA -0.290 4.030 4.320 0.000 0.000 0.219 80 A C 2.314 179.878 177.584 -0.034 0.000 1.182 80 A CA 2.058 54.058 52.037 -0.062 0.000 0.633 80 A CB -0.573 18.380 19.000 -0.078 0.000 0.819 80 A HN 0.465 nan 8.150 nan 0.000 0.448 81 E N -0.425 119.760 120.200 -0.026 0.000 2.106 81 E HA -0.112 4.238 4.350 0.000 0.000 0.192 81 E C 1.959 178.544 176.600 -0.026 0.000 0.984 81 E CA 1.337 57.721 56.400 -0.027 0.000 0.806 81 E CB -0.071 29.616 29.700 -0.023 0.000 0.750 81 E HN 0.401 nan 8.360 nan 0.000 0.458 82 V N 0.411 120.322 119.914 -0.005 0.000 2.427 82 V HA -0.192 3.928 4.120 0.000 0.000 0.248 82 V C 2.369 178.452 176.094 -0.019 0.000 1.051 82 V CA 0.973 63.273 62.300 0.001 0.000 1.048 82 V CB -0.122 31.735 31.823 0.057 0.000 0.666 82 V HN 0.145 nan 8.190 nan 0.000 0.456 83 V N -0.406 119.533 119.914 0.043 0.000 2.343 83 V HA -0.205 3.915 4.120 0.000 0.000 0.247 83 V C 2.635 178.702 176.094 -0.045 0.000 1.051 83 V CA 1.865 64.219 62.300 0.089 0.000 1.036 83 V CB -0.417 31.485 31.823 0.133 0.000 0.654 83 V HN 0.545 nan 8.190 nan 0.000 0.451 84 E N 0.177 120.347 120.200 -0.050 0.000 2.028 84 E HA -0.207 4.143 4.350 0.000 0.000 0.191 84 E C 2.339 178.875 176.600 -0.107 0.000 0.988 84 E CA 1.264 57.623 56.400 -0.067 0.000 0.799 84 E CB -0.102 29.568 29.700 -0.051 0.000 0.755 84 E HN 0.542 nan 8.360 nan 0.000 0.447 85 K N -0.258 120.076 120.400 -0.111 0.000 2.097 85 K HA -0.089 4.231 4.320 0.000 0.000 0.206 85 K C 2.151 178.635 176.600 -0.195 0.000 1.049 85 K CA 1.247 57.460 56.287 -0.123 0.000 0.933 85 K CB -0.037 32.408 32.500 -0.091 0.000 0.717 85 K HN 0.174 nan 8.250 nan 0.000 0.442 86 C N 0.014 119.115 119.300 -0.332 0.000 2.594 86 C HA 0.294 4.754 4.460 0.000 0.000 0.265 86 C C 1.023 175.672 174.990 -0.567 0.000 1.351 86 C CA -0.086 58.592 59.018 -0.567 0.000 1.744 86 C CB -0.636 26.424 27.740 -1.134 0.000 1.890 86 C HN 0.552 nan 8.230 nan 0.000 0.551 87 A N 0.107 122.709 122.820 -0.363 0.000 2.739 87 A HA -0.214 4.106 4.320 0.000 0.000 0.296 87 A C 0.018 177.529 177.584 -0.120 0.000 1.488 87 A CA 0.351 52.277 52.037 -0.185 0.000 0.746 87 A CB -2.453 16.474 19.000 -0.120 0.000 1.047 87 A HN 0.459 nan 8.150 nan 0.000 0.477 88 F N 1.143 121.097 119.950 0.007 0.000 2.518 88 F HA 0.402 4.929 4.527 0.000 0.000 0.359 88 F C 1.548 177.358 175.800 0.017 0.000 1.118 88 F CA 0.116 58.125 58.000 0.015 0.000 1.287 88 F CB 0.606 39.620 39.000 0.023 0.000 1.132 88 F HN 0.639 nan 8.300 nan 0.000 0.587 89 S N 1.267 117.110 115.700 0.239 0.000 2.572 89 S HA 0.033 4.503 4.470 0.000 0.000 0.279 89 S C 0.856 175.532 174.600 0.127 0.000 1.341 89 S CA -0.780 57.503 58.200 0.137 0.000 1.043 89 S CB 0.717 63.979 63.200 0.103 0.000 0.887 89 S HN 0.578 nan 8.310 nan 0.000 0.516 90 D N 1.492 121.949 120.400 0.095 0.000 2.172 90 D HA -0.146 4.494 4.640 0.000 0.000 0.196 90 D C 1.319 177.672 176.300 0.088 0.000 0.999 90 D CA 1.863 55.916 54.000 0.088 0.000 0.856 90 D CB -0.319 40.525 40.800 0.074 0.000 0.934 90 D HN 0.913 nan 8.370 nan 0.000 0.453 91 D N -0.517 119.928 120.400 0.075 0.000 2.339 91 D HA -0.051 4.590 4.640 0.000 0.000 0.217 91 D C -0.115 176.214 176.300 0.049 0.000 1.050 91 D CA -0.007 54.032 54.000 0.064 0.000 0.856 91 D CB -0.743 40.090 40.800 0.054 0.000 0.922 91 D HN -0.147 nan 8.370 nan 0.000 0.518 92 T N 1.007 115.585 114.554 0.040 0.000 2.871 92 T HA 0.135 4.485 4.350 0.000 0.000 0.296 92 T C 0.390 175.081 174.700 -0.014 0.000 0.998 92 T CA -0.314 61.772 62.100 -0.023 0.000 1.162 92 T CB 1.348 70.144 68.868 -0.119 0.000 0.947 92 T HN -0.075 nan 8.240 nan 0.000 0.536 93 V N 5.785 125.702 119.914 0.005 0.000 2.488 93 V HA 0.241 4.361 4.120 0.000 0.000 0.277 93 V C 0.300 176.425 176.094 0.052 0.000 1.046 93 V CA -0.381 61.948 62.300 0.049 0.000 0.986 93 V CB 0.468 32.332 31.823 0.069 0.000 0.989 93 V HN 0.681 nan 8.190 nan 0.000 0.475 94 I N 5.699 126.324 120.570 0.093 0.000 2.465 94 I HA 0.454 4.624 4.170 0.000 0.000 0.291 94 I C -0.297 175.920 176.117 0.167 0.000 1.014 94 I CA -0.511 60.861 61.300 0.120 0.000 1.093 94 I CB 2.006 40.102 38.000 0.161 0.000 1.267 94 I HN 0.250 nan 8.210 nan 0.000 0.431 95 V N 5.762 125.773 119.914 0.161 0.000 2.417 95 V HA 0.371 4.491 4.120 0.000 0.000 0.291 95 V C 0.162 176.344 176.094 0.147 0.000 1.024 95 V CA -0.832 61.532 62.300 0.105 0.000 0.861 95 V CB 1.958 33.815 31.823 0.058 0.000 0.985 95 V HN 0.678 nan 8.190 nan 0.000 0.436 96 N N 4.289 123.085 118.700 0.160 0.000 2.420 96 N HA 0.322 5.062 4.740 0.000 0.000 0.249 96 N C -0.985 174.600 175.510 0.125 0.000 1.033 96 N CA -0.064 53.100 53.050 0.191 0.000 0.944 96 N CB 1.485 40.155 38.487 0.306 0.000 1.113 96 N HN 0.414 nan 8.380 nan 0.000 0.502 97 V N 4.064 124.038 119.914 0.100 0.000 2.384 97 V HA 0.278 4.398 4.120 0.000 0.000 0.287 97 V C 0.422 176.555 176.094 0.064 0.000 1.020 97 V CA -0.865 61.473 62.300 0.063 0.000 0.850 97 V CB 1.313 33.171 31.823 0.058 0.000 0.987 97 V HN 0.576 nan 8.190 nan 0.000 0.436 98 Q N 2.275 122.104 119.800 0.047 0.000 2.432 98 Q HA 0.223 4.563 4.340 0.000 0.000 0.264 98 Q C 1.297 177.321 176.000 0.042 0.000 1.035 98 Q CA 0.504 56.336 55.803 0.048 0.000 0.908 98 Q CB 0.754 29.510 28.738 0.030 0.000 1.280 98 Q HN 0.954 nan 8.270 nan 0.000 0.455 99 G N 1.239 110.066 108.800 0.046 0.000 3.088 99 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 99 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 99 G C 0.139 175.057 174.900 0.030 0.000 1.173 99 G CA 0.024 45.150 45.100 0.044 0.000 0.779 99 G HN 0.736 nan 8.290 nan 0.000 0.540 100 D N -0.172 120.239 120.400 0.018 0.000 2.615 100 D HA 0.060 4.700 4.640 0.000 0.000 0.236 100 D C 0.143 176.441 176.300 -0.003 0.000 1.233 100 D CA -0.306 53.697 54.000 0.004 0.000 0.829 100 D CB -0.011 40.787 40.800 -0.004 0.000 1.024 100 D HN 0.280 nan 8.370 nan 0.000 0.490 101 E N 1.433 121.636 120.200 0.005 0.000 3.568 101 E HA 0.135 4.485 4.350 0.000 0.000 0.213 101 E C -1.944 174.660 176.600 0.006 0.000 1.197 101 E CA -1.508 54.889 56.400 -0.004 0.000 1.126 101 E CB 1.509 31.203 29.700 -0.010 0.000 1.285 101 E HN 0.134 nan 8.360 nan 0.000 0.418 102 P HA -0.095 nan 4.420 nan 0.000 0.230 102 P C 0.859 178.150 177.300 -0.015 0.000 1.158 102 P CA 0.987 64.092 63.100 0.009 0.000 0.769 102 P CB 0.222 31.887 31.700 -0.057 0.000 0.807 103 M N -1.258 118.324 119.600 -0.029 0.000 2.405 103 M HA 0.219 4.699 4.480 0.000 0.000 0.292 103 M C 0.781 177.071 176.300 -0.017 0.000 1.111 103 M CA -0.567 54.715 55.300 -0.029 0.000 0.979 103 M CB 0.618 33.191 32.600 -0.045 0.000 1.426 103 M HN -0.148 nan 8.290 nan 0.000 0.509 104 I N 3.727 124.291 120.570 -0.009 0.000 2.683 104 I HA 0.077 4.247 4.170 0.000 0.000 0.286 104 I C -2.036 174.078 176.117 -0.004 0.000 1.175 104 I CA -1.472 59.820 61.300 -0.013 0.000 1.429 104 I CB 0.905 38.899 38.000 -0.011 0.000 1.371 104 I HN -0.077 nan 8.210 nan 0.000 0.569 105 P HA 0.043 nan 4.420 nan 0.000 0.267 105 P C -0.019 177.283 177.300 0.004 0.000 1.205 105 P CA -0.063 63.035 63.100 -0.004 0.000 0.765 105 P CB 1.079 32.771 31.700 -0.013 0.000 0.828 106 A N 3.466 126.297 122.820 0.018 0.000 2.024 106 A HA -0.188 4.132 4.320 0.000 0.000 0.220 106 A C 1.965 179.564 177.584 0.025 0.000 1.164 106 A CA 2.351 54.409 52.037 0.035 0.000 0.643 106 A CB -1.754 17.273 19.000 0.045 0.000 0.806 106 A HN 0.607 nan 8.150 nan 0.000 0.451 107 T N -0.200 114.358 114.554 0.007 0.000 2.746 107 T HA -0.178 4.172 4.350 0.000 0.000 0.267 107 T C 1.835 176.517 174.700 -0.030 0.000 1.039 107 T CA 1.507 63.604 62.100 -0.006 0.000 1.142 107 T CB -0.866 67.997 68.868 -0.009 0.000 0.866 107 T HN 0.796 nan 8.240 nan 0.000 0.444 108 I N -0.728 119.820 120.570 -0.036 0.000 2.546 108 I HA 0.088 4.258 4.170 0.000 0.000 0.255 108 I C 2.329 178.400 176.117 -0.077 0.000 1.163 108 I CA 0.916 62.181 61.300 -0.058 0.000 1.457 108 I CB -0.613 37.351 38.000 -0.061 0.000 1.092 108 I HN 0.128 nan 8.210 nan 0.000 0.434 109 I N 1.258 121.797 120.570 -0.051 0.000 2.179 109 I HA -0.244 3.926 4.170 0.000 0.000 0.242 109 I C 2.933 178.944 176.117 -0.177 0.000 1.088 109 I CA 1.528 62.793 61.300 -0.058 0.000 1.357 109 I CB -0.406 37.619 38.000 0.043 0.000 1.051 109 I HN 0.216 nan 8.210 nan 0.000 0.409 110 R N 0.546 120.961 120.500 -0.142 0.000 2.081 110 R HA -0.224 4.117 4.340 0.000 0.000 0.235 110 R C 2.388 178.536 176.300 -0.254 0.000 1.131 110 R CA 1.512 57.461 56.100 -0.252 0.000 0.960 110 R CB -0.209 30.058 30.300 -0.056 0.000 0.856 110 R HN 0.368 nan 8.270 nan 0.000 0.436 111 Q N -0.057 119.652 119.800 -0.152 0.000 2.045 111 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 111 Q C 1.899 177.813 176.000 -0.145 0.000 0.991 111 Q CA 2.307 58.037 55.803 -0.121 0.000 0.851 111 Q CB 0.020 28.708 28.738 -0.083 0.000 0.911 111 Q HN 0.272 nan 8.270 nan 0.000 0.418 112 V N 0.915 120.730 119.914 -0.165 0.000 2.407 112 V HA -0.267 3.853 4.120 0.000 0.000 0.248 112 V C 2.372 178.340 176.094 -0.210 0.000 1.055 112 V CA 1.705 63.910 62.300 -0.158 0.000 1.049 112 V CB -1.162 30.567 31.823 -0.157 0.000 0.662 112 V HN 0.517 nan 8.190 nan 0.000 0.455 113 A N 0.216 122.822 122.820 -0.358 0.000 1.877 113 A HA -0.254 4.066 4.320 0.000 0.000 0.216 113 A C 1.998 179.411 177.584 -0.285 0.000 1.186 113 A CA 2.102 53.861 52.037 -0.463 0.000 0.620 113 A CB -0.671 17.629 19.000 -1.167 0.000 0.822 113 A HN 0.530 nan 8.150 nan 0.000 0.443 114 D N 0.146 120.397 120.400 -0.249 0.000 2.144 114 D HA -0.121 4.519 4.640 0.000 0.000 0.199 114 D C 1.591 177.827 176.300 -0.107 0.000 0.984 114 D CA 1.176 55.092 54.000 -0.140 0.000 0.834 114 D CB -0.471 40.265 40.800 -0.108 0.000 0.955 114 D HN 0.358 nan 8.370 nan 0.000 0.465 115 N N 0.558 119.195 118.700 -0.105 0.000 2.149 115 N HA -0.111 4.629 4.740 0.000 0.000 0.188 115 N C 1.732 177.183 175.510 -0.098 0.000 1.019 115 N CA 0.257 53.256 53.050 -0.085 0.000 0.857 115 N CB -0.301 38.180 38.487 -0.010 0.000 0.997 115 N HN 0.194 nan 8.380 nan 0.000 0.426 116 L N 0.630 121.801 121.223 -0.086 0.000 2.095 116 L HA 0.093 4.433 4.340 0.000 0.000 0.204 116 L C 1.933 178.770 176.870 -0.054 0.000 1.080 116 L CA 1.180 55.981 54.840 -0.065 0.000 0.759 116 L CB -1.082 40.938 42.059 -0.066 0.000 0.914 116 L HN 0.067 nan 8.230 nan 0.000 0.439 117 A N 0.172 122.957 122.820 -0.057 0.000 1.933 117 A HA -0.244 4.076 4.320 0.000 0.000 0.218 117 A C 1.970 179.535 177.584 -0.033 0.000 1.175 117 A CA 1.683 53.700 52.037 -0.033 0.000 0.628 117 A CB -0.556 18.428 19.000 -0.027 0.000 0.814 117 A HN 0.754 nan 8.150 nan 0.000 0.444 118 Q N -1.268 118.500 119.800 -0.053 0.000 2.365 118 Q HA 0.223 4.563 4.340 0.000 0.000 0.203 118 Q C 0.499 176.463 176.000 -0.060 0.000 0.929 118 Q CA -0.049 55.723 55.803 -0.052 0.000 0.948 118 Q CB 0.108 28.808 28.738 -0.064 0.000 1.043 118 Q HN 0.556 nan 8.270 nan 0.000 0.505 119 R N 0.010 120.476 120.500 -0.057 0.000 2.855 119 R HA 0.220 4.561 4.340 0.000 0.000 0.266 119 R C -1.033 175.264 176.300 -0.004 0.000 1.034 119 R CA -0.576 55.500 56.100 -0.039 0.000 0.944 119 R CB 1.559 31.810 30.300 -0.081 0.000 1.219 119 R HN 0.079 nan 8.270 nan 0.000 0.474 120 Q N 1.465 121.277 119.800 0.020 0.000 2.341 120 Q HA 0.265 4.605 4.340 0.000 0.000 0.325 120 Q C -1.344 174.671 176.000 0.025 0.000 0.920 120 Q CA -0.248 55.568 55.803 0.022 0.000 1.065 120 Q CB 0.549 29.300 28.738 0.021 0.000 1.218 120 Q HN 0.299 nan 8.270 nan 0.000 0.434 121 V N -0.975 118.956 119.914 0.028 0.000 2.881 121 V HA 0.506 4.626 4.120 0.000 0.000 0.316 121 V C 1.381 177.413 176.094 -0.104 0.000 1.070 121 V CA -0.293 62.017 62.300 0.016 0.000 0.976 121 V CB 1.472 33.386 31.823 0.152 0.000 1.038 121 V HN 0.416 nan 8.190 nan 0.000 0.446 122 G N 1.230 109.860 108.800 -0.284 0.000 2.408 122 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 122 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 122 G C 0.336 174.773 174.900 -0.772 0.000 1.150 122 G CA 0.662 45.239 45.100 -0.873 0.000 0.776 122 G HN 0.527 nan 8.290 nan 0.000 0.542 123 M N -0.163 119.211 119.600 -0.378 0.000 2.322 123 M HA 0.616 5.096 4.480 0.000 0.000 0.286 123 M C -1.733 174.564 176.300 -0.005 0.000 1.111 123 M CA -0.563 54.646 55.300 -0.152 0.000 0.941 123 M CB 2.329 34.907 32.600 -0.036 0.000 1.671 123 M HN 0.088 nan 8.290 nan 0.000 0.470 124 A N 2.493 125.295 122.820 -0.031 0.000 2.380 124 A HA 0.964 5.284 4.320 0.000 0.000 0.315 124 A C -0.705 176.890 177.584 0.018 0.000 1.101 124 A CA -0.471 51.587 52.037 0.035 0.000 0.771 124 A CB 2.183 21.190 19.000 0.012 0.000 1.287 124 A HN 0.805 nan 8.150 nan 0.000 0.436 125 T N -0.393 114.186 114.554 0.040 0.000 2.648 125 T HA 0.623 4.973 4.350 0.000 0.000 0.304 125 T C -2.013 172.677 174.700 -0.015 0.000 1.312 125 T CA -0.226 61.876 62.100 0.003 0.000 1.023 125 T CB 0.760 69.709 68.868 0.133 0.000 1.612 125 T HN 0.626 nan 8.240 nan 0.000 0.487 126 L N 0.957 122.163 121.223 -0.029 0.000 2.393 126 L HA 0.984 5.324 4.340 0.000 0.000 0.260 126 L C -0.537 176.331 176.870 -0.003 0.000 1.002 126 L CA -0.500 54.307 54.840 -0.054 0.000 0.818 126 L CB 1.747 43.737 42.059 -0.114 0.000 1.369 126 L HN 0.964 nan 8.230 nan 0.000 0.412 127 A N 1.152 123.960 122.820 -0.020 0.000 2.566 127 A HA 0.933 5.253 4.320 0.000 0.000 0.292 127 A C -1.455 176.105 177.584 -0.041 0.000 1.112 127 A CA -0.359 51.675 52.037 -0.004 0.000 0.707 127 A CB 1.996 21.012 19.000 0.027 0.000 1.302 127 A HN 0.961 nan 8.150 nan 0.000 0.409 128 V N -1.923 117.966 119.914 -0.042 0.000 2.876 128 V HA 0.846 4.966 4.120 0.000 0.000 0.312 128 V C -3.015 173.035 176.094 -0.074 0.000 1.085 128 V CA -2.539 59.723 62.300 -0.064 0.000 0.945 128 V CB 1.772 33.548 31.823 -0.079 0.000 1.017 128 V HN 0.730 nan 8.190 nan 0.000 0.428 129 P HA 0.364 nan 4.420 nan 0.000 0.269 129 P C -0.548 176.593 177.300 -0.265 0.000 1.209 129 P CA 0.131 63.148 63.100 -0.139 0.000 0.776 129 P CB 0.761 32.378 31.700 -0.139 0.000 0.876 130 I N 3.075 123.567 120.570 -0.130 0.000 2.392 130 I HA 0.198 4.368 4.170 0.000 0.000 0.295 130 I C 1.264 177.355 176.117 -0.044 0.000 0.985 130 I CA -0.526 60.704 61.300 -0.118 0.000 1.221 130 I CB 1.081 39.085 38.000 0.006 0.000 1.366 130 I HN 0.430 nan 8.210 nan 0.000 0.467 131 H N 2.728 121.798 119.070 0.000 0.000 3.440 131 H HA 0.283 4.839 4.556 0.000 0.000 0.259 131 H C -0.515 174.797 175.328 -0.026 0.000 1.120 131 H CA -0.252 55.794 56.048 -0.004 0.000 1.191 131 H CB 0.255 30.019 29.762 0.004 0.000 1.537 131 H HN 0.429 nan 8.280 nan 0.000 0.547 132 N N 0.370 119.107 118.700 0.061 0.000 2.400 132 N HA 0.363 5.103 4.740 0.000 0.000 0.288 132 N C 1.049 176.545 175.510 -0.024 0.000 1.024 132 N CA 0.268 53.331 53.050 0.021 0.000 0.894 132 N CB 1.999 40.495 38.487 0.017 0.000 1.173 132 N HN 0.076 nan 8.380 nan 0.000 0.487 133 A N 1.705 124.524 122.820 -0.002 0.000 1.883 133 A HA -0.232 4.088 4.320 0.000 0.000 0.217 133 A C 1.933 179.573 177.584 0.094 0.000 1.186 133 A CA 1.724 53.785 52.037 0.039 0.000 0.624 133 A CB -0.614 18.424 19.000 0.063 0.000 0.822 133 A HN 0.736 nan 8.150 nan 0.000 0.444 134 E N -0.096 120.132 120.200 0.046 0.000 2.086 134 E HA -0.260 4.090 4.350 0.000 0.000 0.200 134 E C 1.985 178.615 176.600 0.050 0.000 1.012 134 E CA 2.008 58.435 56.400 0.044 0.000 0.812 134 E CB -0.236 29.471 29.700 0.013 0.000 0.743 134 E HN 0.746 nan 8.360 nan 0.000 0.453 135 E N -1.051 119.156 120.200 0.011 0.000 2.158 135 E HA -0.107 4.243 4.350 0.000 0.000 0.191 135 E C 1.900 178.475 176.600 -0.041 0.000 0.982 135 E CA 0.730 57.125 56.400 -0.008 0.000 0.823 135 E CB -0.159 29.529 29.700 -0.021 0.000 0.766 135 E HN 0.327 nan 8.360 nan 0.000 0.468 136 A N 0.238 122.986 122.820 -0.120 0.000 1.933 136 A HA -0.121 4.199 4.320 0.000 0.000 0.218 136 A C 1.572 178.963 177.584 -0.321 0.000 1.175 136 A CA 0.999 52.848 52.037 -0.313 0.000 0.628 136 A CB -0.553 18.046 19.000 -0.668 0.000 0.814 136 A HN 0.336 nan 8.150 nan 0.000 0.444 137 F N -0.211 119.671 119.950 -0.114 0.000 2.765 137 F HA 0.189 4.716 4.527 0.000 0.000 0.302 137 F C 0.831 176.622 175.800 -0.015 0.000 1.111 137 F CA -0.400 57.564 58.000 -0.060 0.000 1.359 137 F CB 0.013 38.948 39.000 -0.108 0.000 1.097 137 F HN 0.082 nan 8.300 nan 0.000 0.577 138 N N 2.916 121.683 118.700 0.111 0.000 2.431 138 N HA 0.026 4.766 4.740 0.000 0.000 0.265 138 N C -1.604 173.947 175.510 0.069 0.000 1.184 138 N CA -1.656 51.440 53.050 0.076 0.000 0.943 138 N CB 0.999 39.513 38.487 0.044 0.000 1.080 138 N HN -0.040 nan 8.380 nan 0.000 0.477 139 P HA -0.040 nan 4.420 nan 0.000 0.223 139 P C 0.417 177.751 177.300 0.056 0.000 1.151 139 P CA 0.742 63.885 63.100 0.071 0.000 0.787 139 P CB 0.477 32.220 31.700 0.072 0.000 0.788 140 N N 0.339 119.065 118.700 0.045 0.000 2.453 140 N HA -0.031 4.710 4.740 0.000 0.000 0.183 140 N C 0.790 176.322 175.510 0.036 0.000 1.041 140 N CA 0.529 53.600 53.050 0.035 0.000 0.900 140 N CB -0.508 37.994 38.487 0.024 0.000 0.961 140 N HN 0.147 nan 8.380 nan 0.000 0.443 141 A N 0.578 123.423 122.820 0.040 0.000 2.260 141 A HA 0.466 4.786 4.320 0.000 0.000 0.308 141 A C -0.094 177.532 177.584 0.070 0.000 1.254 141 A CA -0.514 51.548 52.037 0.042 0.000 0.874 141 A CB 0.761 19.777 19.000 0.027 0.000 1.153 141 A HN -0.058 nan 8.150 nan 0.000 0.527 142 V N 3.793 123.766 119.914 0.098 0.000 2.461 142 V HA 0.191 4.311 4.120 0.000 0.000 0.275 142 V C 0.349 176.543 176.094 0.166 0.000 1.047 142 V CA -0.130 62.259 62.300 0.147 0.000 0.955 142 V CB 0.820 32.773 31.823 0.217 0.000 0.988 142 V HN 0.913 nan 8.190 nan 0.000 0.471 143 K N 3.134 123.616 120.400 0.136 0.000 2.098 143 K HA 0.749 5.069 4.320 0.000 0.000 0.258 143 K C -0.901 175.729 176.600 0.051 0.000 0.973 143 K CA -0.465 55.893 56.287 0.119 0.000 0.898 143 K CB 2.138 34.727 32.500 0.148 0.000 1.057 143 K HN 0.447 nan 8.250 nan 0.000 0.447 144 V N 2.947 122.844 119.914 -0.028 0.000 2.686 144 V HA 0.596 4.716 4.120 0.000 0.000 0.306 144 V C -1.502 174.473 176.094 -0.199 0.000 1.065 144 V CA -0.721 61.432 62.300 -0.244 0.000 0.894 144 V CB 1.924 33.529 31.823 -0.365 0.000 1.004 144 V HN 0.549 nan 8.190 nan 0.000 0.424 145 V N 6.923 126.708 119.914 -0.215 0.000 2.715 145 V HA 0.767 4.887 4.120 0.000 0.000 0.310 145 V C -1.145 174.854 176.094 -0.159 0.000 1.054 145 V CA -0.517 61.693 62.300 -0.150 0.000 0.928 145 V CB 1.835 33.605 31.823 -0.088 0.000 1.007 145 V HN 0.848 nan 8.190 nan 0.000 0.437 146 L N 3.698 124.846 121.223 -0.125 0.000 2.319 146 L HA 0.642 4.982 4.340 0.000 0.000 0.267 146 L C -0.353 176.488 176.870 -0.048 0.000 1.011 146 L CA -0.899 53.878 54.840 -0.104 0.000 0.818 146 L CB 2.017 43.998 42.059 -0.130 0.000 1.316 146 L HN 0.956 nan 8.230 nan 0.000 0.432 147 D N 0.830 121.230 120.400 0.000 0.000 2.478 147 D HA 0.245 4.885 4.640 0.000 0.000 0.274 147 D C 0.894 177.211 176.300 0.027 0.000 1.234 147 D CA -0.140 53.878 54.000 0.030 0.000 1.069 147 D CB 0.885 41.732 40.800 0.078 0.000 1.113 147 D HN 0.517 nan 8.370 nan 0.000 0.571 148 A N -0.719 122.126 122.820 0.042 0.000 2.019 148 A HA -0.155 4.165 4.320 0.000 0.000 0.219 148 A C 1.701 179.311 177.584 0.043 0.000 1.164 148 A CA 1.248 53.303 52.037 0.031 0.000 0.644 148 A CB -0.645 18.374 19.000 0.031 0.000 0.805 148 A HN 0.647 nan 8.150 nan 0.000 0.449 149 E N -1.887 118.369 120.200 0.094 0.000 2.481 149 E HA 0.294 4.644 4.350 0.000 0.000 0.198 149 E C 0.953 177.551 176.600 -0.002 0.000 1.027 149 E CA 0.271 56.731 56.400 0.101 0.000 0.900 149 E CB 0.179 30.023 29.700 0.240 0.000 0.993 149 E HN 0.711 nan 8.360 nan 0.000 0.482 150 G N 1.107 109.865 108.800 -0.069 0.000 2.176 150 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 150 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 150 G C -0.196 174.455 174.900 -0.416 0.000 0.986 150 G CA -0.299 44.630 45.100 -0.285 0.000 0.643 150 G HN 0.202 nan 8.290 nan 0.000 0.522 151 Y N 1.088 121.398 120.300 0.016 0.000 2.346 151 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 151 Y C 1.061 176.929 175.900 -0.053 0.000 1.178 151 Y CA -0.025 58.089 58.100 0.023 0.000 1.331 151 Y CB 0.994 39.504 38.460 0.083 0.000 1.253 151 Y HN 0.441 nan 8.280 nan 0.000 0.529 152 A N 4.231 127.096 122.820 0.075 0.000 2.451 152 A HA 0.228 4.548 4.320 0.000 0.000 0.266 152 A C 0.775 178.355 177.584 -0.007 0.000 1.119 152 A CA -0.282 51.681 52.037 -0.124 0.000 0.786 152 A CB -0.119 18.706 19.000 -0.292 0.000 1.061 152 A HN 1.032 nan 8.150 nan 0.000 0.503 153 L N 1.470 122.671 121.223 -0.036 0.000 2.068 153 L HA 0.079 4.419 4.340 0.000 0.000 0.204 153 L C 0.429 177.385 176.870 0.143 0.000 1.076 153 L CA 1.085 55.955 54.840 0.050 0.000 0.753 153 L CB -0.207 41.872 42.059 0.033 0.000 0.910 153 L HN 0.776 nan 8.230 nan 0.000 0.439 154 Y N -1.457 118.753 120.300 -0.151 0.000 2.565 154 Y HA 0.438 4.988 4.550 0.000 0.000 0.330 154 Y C -1.505 174.256 175.900 -0.232 0.000 1.150 154 Y CA -1.874 56.184 58.100 -0.069 0.000 1.055 154 Y CB 1.226 39.693 38.460 0.010 0.000 1.337 154 Y HN -0.211 nan 8.280 nan 0.000 0.457 155 F N 2.924 122.539 119.950 -0.559 0.000 2.480 155 F HA 0.750 5.277 4.527 0.000 0.000 0.329 155 F C 0.214 175.562 175.800 -0.754 0.000 1.091 155 F CA -0.598 57.122 58.000 -0.466 0.000 0.972 155 F CB 2.249 41.069 39.000 -0.300 0.000 1.150 155 F HN 0.391 nan 8.300 nan 0.000 0.467 156 S N 1.286 116.884 115.700 -0.169 0.000 2.565 156 S HA 0.448 4.918 4.470 0.000 0.000 0.269 156 S C 0.104 174.735 174.600 0.051 0.000 1.153 156 S CA -0.850 57.297 58.200 -0.090 0.000 0.835 156 S CB 1.525 64.755 63.200 0.050 0.000 1.122 156 S HN 0.720 nan 8.310 nan 0.000 0.462 157 R N 1.006 121.551 120.500 0.075 0.000 2.254 157 R HA 0.321 4.661 4.340 0.000 0.000 0.195 157 R C 1.080 177.446 176.300 0.110 0.000 0.957 157 R CA 0.533 56.686 56.100 0.088 0.000 1.024 157 R CB -0.231 30.116 30.300 0.077 0.000 0.952 157 R HN 0.607 nan 8.270 nan 0.000 0.484 158 A N 1.352 124.254 122.820 0.136 0.000 2.429 158 A HA 0.121 4.441 4.320 0.000 0.000 0.242 158 A C 0.090 177.781 177.584 0.178 0.000 1.088 158 A CA 0.148 52.286 52.037 0.168 0.000 0.784 158 A CB 0.249 19.361 19.000 0.187 0.000 1.038 158 A HN 0.087 nan 8.150 nan 0.000 0.501 159 T N 2.154 116.835 114.554 0.210 0.000 2.855 159 T HA 0.447 4.797 4.350 0.000 0.000 0.290 159 T C 0.125 175.066 174.700 0.401 0.000 0.941 159 T CA 0.395 62.606 62.100 0.184 0.000 1.030 159 T CB -1.202 67.533 68.868 -0.222 0.000 0.935 159 T HN 0.524 nan 8.240 nan 0.000 0.564 160 I N 1.482 122.242 120.570 0.317 0.000 2.569 160 I HA 0.723 4.893 4.170 0.000 0.000 0.296 160 I C -2.741 173.368 176.117 -0.014 0.000 1.028 160 I CA -3.282 58.148 61.300 0.217 0.000 1.082 160 I CB 2.482 40.596 38.000 0.189 0.000 1.264 160 I HN 0.165 nan 8.210 nan 0.000 0.429 161 P HA 0.004 nan 4.420 nan 0.000 0.277 161 P C -1.015 176.322 177.300 0.062 0.000 1.240 161 P CA -0.222 62.827 63.100 -0.085 0.000 0.798 161 P CB 0.803 32.383 31.700 -0.200 0.000 0.979 162 W N 3.649 124.975 121.300 0.043 0.000 2.485 162 W HA 0.073 4.733 4.660 0.000 0.000 0.315 162 W C -0.633 175.903 176.519 0.028 0.000 1.304 162 W CA 0.459 57.908 57.345 0.172 0.000 1.345 162 W CB 0.269 29.837 29.460 0.179 0.000 1.368 162 W HN 0.331 nan 8.180 nan 0.000 0.497 163 D N 5.801 125.938 120.400 -0.438 0.000 2.485 163 D HA 0.167 4.807 4.640 0.000 0.000 0.256 163 D C 1.347 177.026 176.300 -1.035 0.000 1.141 163 D CA -0.231 53.410 54.000 -0.597 0.000 0.942 163 D CB 0.544 41.066 40.800 -0.465 0.000 1.003 163 D HN 0.389 nan 8.370 nan 0.000 0.507 164 R N 1.274 121.479 120.500 -0.491 0.000 2.112 164 R HA -0.184 4.156 4.340 0.000 0.000 0.242 164 R C 1.185 177.325 176.300 -0.268 0.000 1.137 164 R CA 1.822 57.777 56.100 -0.242 0.000 0.944 164 R CB -0.112 30.230 30.300 0.070 0.000 0.857 164 R HN 0.316 nan 8.270 nan 0.000 0.435 165 D N -0.032 120.239 120.400 -0.215 0.000 2.103 165 D HA -0.165 4.475 4.640 0.000 0.000 0.190 165 D C 2.018 178.226 176.300 -0.153 0.000 0.997 165 D CA 1.152 55.072 54.000 -0.134 0.000 0.833 165 D CB -0.181 40.558 40.800 -0.101 0.000 0.961 165 D HN 0.064 nan 8.370 nan 0.000 0.447 166 R N 0.192 120.535 120.500 -0.262 0.000 2.122 166 R HA -0.121 4.219 4.340 0.000 0.000 0.236 166 R C 0.652 176.938 176.300 -0.023 0.000 1.129 166 R CA 0.538 56.540 56.100 -0.164 0.000 0.925 166 R CB -1.326 28.852 30.300 -0.202 0.000 0.850 166 R HN 0.231 nan 8.270 nan 0.000 0.431 167 F N 0.875 120.801 119.950 -0.041 0.000 2.569 167 F HA 0.200 4.727 4.527 0.000 0.000 0.395 167 F C 0.829 176.617 175.800 -0.021 0.000 1.028 167 F CA 0.094 58.070 58.000 -0.039 0.000 1.158 167 F CB -0.920 38.030 39.000 -0.083 0.000 1.023 167 F HN 0.323 nan 8.300 nan 0.000 0.547 168 A N 1.902 124.813 122.820 0.152 0.000 2.337 168 A HA 0.516 4.836 4.320 0.000 0.000 0.659 168 A C 0.397 178.012 177.584 0.052 0.000 0.140 168 A CA 0.076 52.161 52.037 0.080 0.000 0.111 168 A CB -1.410 17.631 19.000 0.067 0.000 3.809 168 A HN 2.274 nan 8.150 nan 0.000 0.533 169 E N 0.421 120.642 120.200 0.036 0.000 3.303 169 E HA 0.472 4.822 4.350 0.000 0.000 0.302 169 E C 1.278 177.893 176.600 0.025 0.000 0.902 169 E CA 1.837 58.251 56.400 0.023 0.000 1.042 169 E CB -2.334 27.377 29.700 0.017 0.000 1.528 169 E HN 3.448 nan 8.360 nan 0.000 0.424 175 G N 0.565 109.440 108.800 0.126 0.000 3.224 175 G HA2 0.266 4.226 3.960 0.000 0.000 0.161 175 G HA3 0.266 4.226 3.960 0.000 0.000 0.161 175 G C 0.097 175.095 174.900 0.165 0.000 1.872 175 G CA 0.909 46.074 45.100 0.108 0.000 1.012 175 G HN 0.699 nan 8.290 nan 0.000 0.504 176 D N -0.484 120.011 120.400 0.158 0.000 2.602 176 D HA 0.105 4.745 4.640 0.000 0.000 0.265 176 D C 0.547 176.909 176.300 0.103 0.000 1.454 176 D CA -0.224 53.867 54.000 0.152 0.000 0.795 176 D CB 0.329 41.172 40.800 0.070 0.000 1.140 176 D HN 0.144 nan 8.370 nan 0.000 0.486 177 N N -0.052 118.690 118.700 0.069 0.000 2.254 177 N HA 0.055 4.795 4.740 0.000 0.000 0.190 177 N C 0.065 175.424 175.510 -0.252 0.000 1.107 177 N CA 0.031 52.999 53.050 -0.137 0.000 0.869 177 N CB 0.763 39.078 38.487 -0.287 0.000 0.983 177 N HN 0.073 nan 8.380 nan 0.000 0.487 178 F N 1.320 121.268 119.950 -0.005 0.000 2.411 178 F HA 0.412 4.939 4.527 0.000 0.000 0.350 178 F C 0.486 176.270 175.800 -0.027 0.000 1.114 178 F CA -0.557 57.435 58.000 -0.014 0.000 1.135 178 F CB 1.126 40.122 39.000 -0.007 0.000 1.120 178 F HN -0.319 nan 8.300 nan 0.000 0.495 179 L N 4.065 125.348 121.223 0.099 0.000 2.329 179 L HA 0.547 4.887 4.340 0.000 0.000 0.279 179 L C -0.127 176.787 176.870 0.073 0.000 1.014 179 L CA -0.897 53.971 54.840 0.046 0.000 0.814 179 L CB 2.033 44.085 42.059 -0.012 0.000 1.257 179 L HN 0.564 nan 8.230 nan 0.000 0.424 180 R N 2.320 122.849 120.500 0.049 0.000 2.312 180 R HA 0.252 4.592 4.340 0.000 0.000 0.311 180 R C -0.449 175.906 176.300 0.091 0.000 1.004 180 R CA -0.547 55.592 56.100 0.064 0.000 0.902 180 R CB 0.801 31.109 30.300 0.013 0.000 1.073 180 R HN 0.642 nan 8.270 nan 0.000 0.457 181 H N 5.553 124.650 119.070 0.044 0.000 2.690 181 H HA 0.117 4.673 4.556 0.000 0.000 0.314 181 H C -0.835 174.482 175.328 -0.018 0.000 1.069 181 H CA -0.633 55.450 56.048 0.058 0.000 1.436 181 H CB 0.899 30.786 29.762 0.209 0.000 1.462 181 H HN 0.258 nan 8.280 nan 0.000 0.511 182 L N 4.273 125.211 121.223 -0.476 0.000 2.350 182 L HA 0.184 4.524 4.340 0.000 0.000 0.275 182 L C 1.375 177.711 176.870 -0.890 0.000 1.099 182 L CA 0.096 54.633 54.840 -0.505 0.000 0.808 182 L CB 1.353 43.233 42.059 -0.298 0.000 1.149 182 L HN 0.889 nan 8.230 nan 0.000 0.442 183 G N 4.586 113.038 108.800 -0.580 0.000 3.581 183 G HA2 0.293 4.253 3.960 0.000 0.000 0.255 183 G HA3 0.293 4.253 3.960 0.000 0.000 0.255 183 G C -0.064 174.553 174.900 -0.471 0.000 1.121 183 G CA 0.062 44.838 45.100 -0.541 0.000 1.739 183 G HN 0.495 nan 8.290 nan 0.000 0.646 184 I N -0.245 119.948 120.570 -0.628 0.000 2.545 184 I HA 0.695 4.865 4.170 0.000 0.000 0.292 184 I C -1.430 174.369 176.117 -0.529 0.000 1.040 184 I CA -1.383 59.683 61.300 -0.390 0.000 1.068 184 I CB 1.866 39.730 38.000 -0.227 0.000 1.251 184 I HN 0.144 nan 8.210 nan 0.000 0.424 185 Y N 4.354 124.558 120.300 -0.160 0.000 2.512 185 Y HA 0.733 5.283 4.550 0.000 0.000 0.348 185 Y C 0.323 175.944 175.900 -0.464 0.000 0.990 185 Y CA -0.906 56.996 58.100 -0.329 0.000 1.033 185 Y CB 2.349 40.531 38.460 -0.464 0.000 1.259 185 Y HN 0.538 nan 8.280 nan 0.000 0.461 186 G N 1.272 109.851 108.800 -0.368 0.000 2.566 186 G HA2 0.662 4.622 3.960 0.000 0.000 0.311 186 G HA3 0.662 4.622 3.960 0.000 0.000 0.311 186 G C -2.097 172.551 174.900 -0.420 0.000 1.322 186 G CA -0.590 44.313 45.100 -0.327 0.000 0.969 186 G HN 0.456 nan 8.290 nan 0.000 0.490 187 Y N -0.099 120.222 120.300 0.034 0.000 2.625 187 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 187 Y C 0.096 176.018 175.900 0.037 0.000 1.123 187 Y CA -1.749 56.366 58.100 0.026 0.000 1.046 187 Y CB 1.089 39.612 38.460 0.105 0.000 1.299 187 Y HN 0.385 nan 8.280 nan 0.000 0.464 188 R N 0.359 121.002 120.500 0.239 0.000 2.490 188 R HA 0.552 4.892 4.340 0.000 0.000 0.278 188 R C 0.846 177.253 176.300 0.178 0.000 1.069 188 R CA 0.121 56.322 56.100 0.168 0.000 1.080 188 R CB 0.823 31.202 30.300 0.132 0.000 1.030 188 R HN 0.997 nan 8.270 nan 0.000 0.491 189 A N 2.381 125.272 122.820 0.118 0.000 1.917 189 A HA -0.175 4.145 4.320 0.000 0.000 0.219 189 A C 2.136 179.766 177.584 0.078 0.000 1.182 189 A CA 2.178 54.276 52.037 0.102 0.000 0.633 189 A CB -1.053 18.030 19.000 0.138 0.000 0.819 189 A HN 0.856 nan 8.150 nan 0.000 0.448 190 G N -1.817 107.044 108.800 0.101 0.000 2.408 190 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 190 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 190 G C 1.409 176.358 174.900 0.081 0.000 1.150 190 G CA 1.033 46.182 45.100 0.082 0.000 0.776 190 G HN 0.467 nan 8.290 nan 0.000 0.542 191 F N 1.250 121.190 119.950 -0.016 0.000 2.134 191 F HA -0.034 4.493 4.527 0.000 0.000 0.299 191 F C 2.402 178.095 175.800 -0.180 0.000 1.097 191 F CA 0.711 58.682 58.000 -0.049 0.000 1.264 191 F CB 0.003 39.019 39.000 0.028 0.000 1.001 191 F HN -0.007 nan 8.300 nan 0.000 0.479 192 I N 0.517 120.971 120.570 -0.193 0.000 2.163 192 I HA -0.282 3.888 4.170 0.000 0.000 0.243 192 I C 2.457 178.383 176.117 -0.317 0.000 1.085 192 I CA 1.461 62.531 61.300 -0.385 0.000 1.347 192 I CB -1.243 36.554 38.000 -0.338 0.000 1.044 192 I HN 0.181 nan 8.210 nan 0.000 0.408 193 R N 0.028 120.403 120.500 -0.209 0.000 2.091 193 R HA -0.161 4.179 4.340 0.000 0.000 0.238 193 R C 2.423 178.567 176.300 -0.260 0.000 1.136 193 R CA 1.336 57.331 56.100 -0.176 0.000 0.959 193 R CB -0.227 30.018 30.300 -0.093 0.000 0.856 193 R HN 0.383 nan 8.270 nan 0.000 0.437 194 R N -0.697 119.589 120.500 -0.357 0.000 2.057 194 R HA -0.142 4.198 4.340 0.000 0.000 0.229 194 R C 2.197 177.884 176.300 -1.022 0.000 1.136 194 R CA 1.574 57.379 56.100 -0.491 0.000 0.952 194 R CB -0.581 29.485 30.300 -0.390 0.000 0.848 194 R HN 0.246 nan 8.270 nan 0.000 0.430 195 Y N 1.829 121.257 120.300 -1.455 0.000 2.139 195 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 195 Y C 2.091 177.426 175.900 -0.941 0.000 1.179 195 Y CA 1.933 59.001 58.100 -1.720 0.000 1.161 195 Y CB -0.183 37.474 38.460 -1.339 0.000 0.970 195 Y HN -0.052 nan 8.280 nan 0.000 0.511 196 V N -2.001 117.675 119.914 -0.397 0.000 2.809 196 V HA -0.204 3.916 4.120 0.000 0.000 0.256 196 V C 1.372 177.323 176.094 -0.238 0.000 1.080 196 V CA 2.117 64.281 62.300 -0.225 0.000 1.102 196 V CB -0.963 30.794 31.823 -0.109 0.000 0.705 196 V HN 0.480 nan 8.190 nan 0.000 0.475 197 N N -1.122 117.403 118.700 -0.291 0.000 2.467 197 N HA 0.017 4.757 4.740 0.000 0.000 0.184 197 N C -0.135 175.358 175.510 -0.027 0.000 1.106 197 N CA -0.038 52.926 53.050 -0.143 0.000 0.892 197 N CB 0.014 38.438 38.487 -0.104 0.000 0.969 197 N HN 0.491 nan 8.380 nan 0.000 0.454 198 W N 2.141 123.263 121.300 -0.298 0.000 2.238 198 W HA 0.222 4.882 4.660 0.000 0.000 0.321 198 W C 0.863 177.279 176.519 -0.172 0.000 1.293 198 W CA -1.061 56.071 57.345 -0.354 0.000 1.204 198 W CB -0.272 28.799 29.460 -0.649 0.000 1.167 198 W HN -0.014 nan 8.180 nan 0.000 0.553 199 Q N 3.793 123.700 119.800 0.180 0.000 2.315 199 Q HA 0.080 4.420 4.340 0.000 0.000 0.289 199 Q C -2.061 174.077 176.000 0.229 0.000 1.044 199 Q CA -0.798 55.110 55.803 0.175 0.000 0.920 199 Q CB 0.228 29.077 28.738 0.185 0.000 1.214 199 Q HN 0.016 nan 8.270 nan 0.000 0.392 200 P HA 0.068 nan 4.420 nan 0.000 0.271 200 P C -1.261 176.004 177.300 -0.058 0.000 1.218 200 P CA -0.233 62.906 63.100 0.064 0.000 0.780 200 P CB 0.943 32.673 31.700 0.049 0.000 0.901 201 S N 2.284 117.853 115.700 -0.217 0.000 2.610 201 S HA 0.369 4.840 4.470 0.000 0.000 0.273 201 S C -1.847 172.418 174.600 -0.559 0.000 1.274 201 S CA -1.152 56.602 58.200 -0.742 0.000 1.023 201 S CB 0.594 63.082 63.200 -1.186 0.000 0.962 201 S HN 0.240 nan 8.310 nan 0.000 0.523 202 P HA -0.022 nan 4.420 nan 0.000 0.217 202 P C 1.570 178.715 177.300 -0.258 0.000 1.150 202 P CA 0.597 63.462 63.100 -0.392 0.000 0.832 202 P CB -0.008 31.464 31.700 -0.380 0.000 0.787 203 L N 0.323 121.324 121.223 -0.371 0.000 2.013 203 L HA -0.239 4.102 4.340 0.000 0.000 0.212 203 L C 2.624 179.482 176.870 -0.021 0.000 1.073 203 L CA 2.133 56.908 54.840 -0.108 0.000 0.753 203 L CB -0.799 41.250 42.059 -0.016 0.000 0.890 203 L HN 0.155 nan 8.230 nan 0.000 0.432 204 E N -1.652 118.515 120.200 -0.056 0.000 2.204 204 E HA -0.257 4.093 4.350 0.000 0.000 0.194 204 E C 1.908 178.510 176.600 0.003 0.000 0.989 204 E CA 1.055 57.456 56.400 0.002 0.000 0.824 204 E CB -0.344 29.362 29.700 0.010 0.000 0.756 204 E HN 0.606 nan 8.360 nan 0.000 0.477 205 H N 0.215 119.249 119.070 -0.059 0.000 2.470 205 H HA 0.074 4.630 4.556 0.000 0.000 0.289 205 H C 2.021 177.340 175.328 -0.016 0.000 1.033 205 H CA 1.163 57.190 56.048 -0.036 0.000 1.331 205 H CB 0.332 30.063 29.762 -0.052 0.000 1.414 205 H HN 0.246 nan 8.280 nan 0.000 0.545 206 I N 0.473 121.098 120.570 0.091 0.000 2.235 206 I HA -0.167 4.003 4.170 0.000 0.000 0.241 206 I C 2.272 178.424 176.117 0.058 0.000 1.085 206 I CA 1.003 62.345 61.300 0.070 0.000 1.378 206 I CB 0.013 38.051 38.000 0.064 0.000 1.076 206 I HN 0.076 nan 8.210 nan 0.000 0.415 207 E N 0.325 120.561 120.200 0.059 0.000 2.285 207 E HA -0.034 4.316 4.350 0.000 0.000 0.194 207 E C 0.601 177.215 176.600 0.022 0.000 0.997 207 E CA 0.313 56.746 56.400 0.055 0.000 0.845 207 E CB 0.247 29.987 29.700 0.067 0.000 0.782 207 E HN 0.317 nan 8.360 nan 0.000 0.491 208 M N -0.267 119.327 119.600 -0.011 0.000 2.297 208 M HA -0.222 4.258 4.480 0.000 0.000 0.200 208 M C -0.829 175.462 176.300 -0.015 0.000 0.414 208 M CA 0.859 56.133 55.300 -0.044 0.000 0.449 208 M CB -2.199 30.379 32.600 -0.037 0.000 1.436 208 M HN 0.007 nan 8.290 nan 0.000 0.912 209 L N -0.528 120.692 121.223 -0.006 0.000 2.427 209 L HA 0.286 4.626 4.340 0.000 0.000 0.264 209 L C 1.393 178.270 176.870 0.011 0.000 0.989 209 L CA -0.305 54.536 54.840 0.002 0.000 0.865 209 L CB 1.670 43.722 42.059 -0.012 0.000 1.209 209 L HN 0.238 nan 8.230 nan 0.000 0.430 210 E N 2.025 122.241 120.200 0.026 0.000 2.118 210 E HA -0.243 4.107 4.350 0.000 0.000 0.195 210 E C 1.712 178.383 176.600 0.119 0.000 0.992 210 E CA 1.563 58.008 56.400 0.075 0.000 0.804 210 E CB 0.344 30.094 29.700 0.084 0.000 0.741 210 E HN 0.735 nan 8.360 nan 0.000 0.458 211 Q N 0.483 120.291 119.800 0.015 0.000 2.297 211 Q HA -0.187 4.153 4.340 0.000 0.000 0.208 211 Q C 2.045 178.106 176.000 0.102 0.000 0.981 211 Q CA 1.033 56.826 55.803 -0.016 0.000 0.876 211 Q CB -0.491 28.062 28.738 -0.308 0.000 0.921 211 Q HN 0.415 nan 8.270 nan 0.000 0.446 212 L N 0.606 121.892 121.223 0.105 0.000 2.362 212 L HA -0.061 4.279 4.340 0.000 0.000 0.219 212 L C 2.886 179.945 176.870 0.316 0.000 1.134 212 L CA 0.867 55.843 54.840 0.226 0.000 0.807 212 L CB -0.410 41.760 42.059 0.185 0.000 0.927 212 L HN 0.226 nan 8.230 nan 0.000 0.447 213 R N -0.084 120.603 120.500 0.312 0.000 2.105 213 R HA -0.164 4.176 4.340 0.000 0.000 0.239 213 R C 2.119 178.817 176.300 0.662 0.000 1.135 213 R CA 1.525 57.871 56.100 0.410 0.000 0.967 213 R CB -0.109 30.391 30.300 0.333 0.000 0.861 213 R HN 0.199 nan 8.270 nan 0.000 0.442 214 V N 1.288 121.616 119.914 0.691 0.000 2.307 214 V HA -0.250 3.870 4.120 0.000 0.000 0.245 214 V C 2.361 178.795 176.094 0.565 0.000 1.045 214 V CA 1.687 64.462 62.300 0.792 0.000 1.024 214 V CB -0.408 31.859 31.823 0.740 0.000 0.651 214 V HN 0.328 nan 8.190 nan 0.000 0.449 215 L N -0.725 120.775 121.223 0.461 0.000 2.093 215 L HA -0.195 4.145 4.340 0.000 0.000 0.208 215 L C 2.468 179.514 176.870 0.293 0.000 1.085 215 L CA 1.876 56.933 54.840 0.361 0.000 0.755 215 L CB -0.685 41.603 42.059 0.382 0.000 0.904 215 L HN 0.578 nan 8.230 nan 0.000 0.435 216 W N 0.770 122.133 121.300 0.105 0.000 2.350 216 W HA -0.253 4.407 4.660 -0.000 0.000 0.289 216 W C 1.515 177.881 176.519 -0.256 0.000 1.215 216 W CA 1.269 58.556 57.345 -0.098 0.000 1.236 216 W CB -0.276 29.070 29.460 -0.191 0.000 1.130 216 W HN 0.172 nan 8.180 nan 0.000 0.541 217 Y N 0.640 120.967 120.300 0.045 0.000 2.461 217 Y HA 0.253 4.803 4.550 0.000 0.000 0.277 217 Y C 1.989 177.782 175.900 -0.179 0.000 1.182 217 Y CA 1.044 59.001 58.100 -0.240 0.000 1.276 217 Y CB -0.323 37.785 38.460 -0.586 0.000 1.087 217 Y HN 0.142 nan 8.280 nan 0.000 0.519 218 G N -0.197 108.626 108.800 0.038 0.000 2.132 218 G HA2 -0.215 3.745 3.960 0.000 0.000 0.234 218 G HA3 -0.215 3.745 3.960 0.000 0.000 0.234 218 G C 0.018 174.984 174.900 0.110 0.000 0.989 218 G CA -0.156 44.962 45.100 0.029 0.000 0.676 218 G HN 0.270 nan 8.290 nan 0.000 0.522 219 E N -0.057 120.278 120.200 0.225 0.000 2.232 219 E HA 0.531 4.881 4.350 0.000 0.000 0.265 219 E C 0.060 176.815 176.600 0.259 0.000 1.001 219 E CA -0.604 55.972 56.400 0.293 0.000 0.870 219 E CB 1.337 31.369 29.700 0.555 0.000 1.175 219 E HN 0.301 nan 8.360 nan 0.000 0.407 220 K N 1.258 121.773 120.400 0.191 0.000 2.164 220 K HA 0.552 4.872 4.320 0.000 0.000 0.258 220 K C -0.326 176.424 176.600 0.249 0.000 0.951 220 K CA -0.537 55.851 56.287 0.168 0.000 0.844 220 K CB 1.364 33.846 32.500 -0.030 0.000 1.099 220 K HN 0.341 nan 8.250 nan 0.000 0.435 221 I N 2.405 123.183 120.570 0.347 0.000 2.418 221 I HA 0.159 4.329 4.170 0.000 0.000 0.287 221 I C -0.004 176.333 176.117 0.367 0.000 1.008 221 I CA -0.763 60.741 61.300 0.340 0.000 1.104 221 I CB 1.299 39.530 38.000 0.385 0.000 1.264 221 I HN 0.537 nan 8.210 nan 0.000 0.438 222 H N 6.384 125.555 119.070 0.169 0.000 2.548 222 H HA 0.477 5.033 4.556 0.000 0.000 0.331 222 H C -1.386 173.912 175.328 -0.051 0.000 1.093 222 H CA -0.271 55.720 56.048 -0.096 0.000 1.367 222 H CB 1.700 31.318 29.762 -0.240 0.000 1.455 222 H HN 0.284 nan 8.280 nan 0.000 0.519 223 V N 4.387 123.880 119.914 -0.702 0.000 2.443 223 V HA 0.439 4.559 4.120 0.000 0.000 0.293 223 V C -0.151 175.629 176.094 -0.523 0.000 1.021 223 V CA -0.708 61.358 62.300 -0.389 0.000 0.848 223 V CB 1.086 32.780 31.823 -0.216 0.000 0.998 223 V HN 0.905 nan 8.190 nan 0.000 0.424 224 A N 4.401 127.059 122.820 -0.271 0.000 2.325 224 A HA 0.838 5.159 4.320 0.000 0.000 0.333 224 A C -0.389 177.133 177.584 -0.103 0.000 1.155 224 A CA -0.607 51.335 52.037 -0.159 0.000 0.814 224 A CB 1.503 20.478 19.000 -0.042 0.000 1.206 224 A HN 0.635 nan 8.150 nan 0.000 0.482 225 V N 2.065 121.930 119.914 -0.081 0.000 2.521 225 V HA 0.325 4.445 4.120 0.000 0.000 0.286 225 V C 1.163 177.225 176.094 -0.053 0.000 1.034 225 V CA 0.201 62.465 62.300 -0.060 0.000 1.045 225 V CB 0.606 32.401 31.823 -0.047 0.000 0.974 225 V HN 1.123 nan 8.190 nan 0.000 0.480 226 A N 4.177 126.964 122.820 -0.056 0.000 2.561 226 A HA -0.009 4.311 4.320 0.000 0.000 0.251 226 A C 1.324 178.882 177.584 -0.043 0.000 1.062 226 A CA 0.232 52.236 52.037 -0.056 0.000 0.761 226 A CB -0.241 18.721 19.000 -0.063 0.000 0.986 226 A HN 1.007 nan 8.150 nan 0.000 0.510 227 Q N 0.775 120.551 119.800 -0.040 0.000 2.458 227 Q HA -0.163 4.178 4.340 0.000 0.000 0.215 227 Q C 0.348 176.332 176.000 -0.026 0.000 0.989 227 Q CA 2.009 57.793 55.803 -0.031 0.000 0.895 227 Q CB 0.027 28.747 28.738 -0.031 0.000 0.934 227 Q HN 0.854 nan 8.270 nan 0.000 0.475 228 E N -1.529 118.653 120.200 -0.031 0.000 2.597 228 E HA 0.163 4.513 4.350 0.000 0.000 0.310 228 E C -1.769 174.811 176.600 -0.035 0.000 0.970 228 E CA -0.435 55.948 56.400 -0.027 0.000 0.819 228 E CB 1.316 31.002 29.700 -0.023 0.000 1.267 228 E HN -0.061 nan 8.360 nan 0.000 0.411 229 V N 6.162 126.056 119.914 -0.033 0.000 2.372 229 V HA 0.304 4.424 4.120 0.000 0.000 0.261 229 V C -1.578 174.491 176.094 -0.041 0.000 1.055 229 V CA -0.948 61.327 62.300 -0.042 0.000 0.930 229 V CB 0.305 32.103 31.823 -0.041 0.000 1.031 229 V HN 0.559 nan 8.190 nan 0.000 0.479 230 P HA 0.249 nan 4.420 nan 0.000 0.272 230 P C 0.264 177.537 177.300 -0.044 0.000 1.223 230 P CA -0.032 63.041 63.100 -0.046 0.000 0.784 230 P CB 0.917 32.584 31.700 -0.055 0.000 0.923 231 G N 0.860 109.637 108.800 -0.039 0.000 2.606 231 G HA2 0.287 4.247 3.960 0.000 0.000 0.252 231 G HA3 0.287 4.247 3.960 0.000 0.000 0.252 231 G C -0.205 174.671 174.900 -0.040 0.000 1.206 231 G CA -0.310 44.767 45.100 -0.037 0.000 0.861 231 G HN 0.483 nan 8.290 nan 0.000 0.561 232 T N 0.451 114.983 114.554 -0.037 0.000 2.932 232 T HA 0.404 4.755 4.350 0.000 0.000 0.312 232 T C 1.276 175.955 174.700 -0.036 0.000 1.071 232 T CA 0.451 62.529 62.100 -0.037 0.000 1.128 232 T CB 1.049 69.899 68.868 -0.031 0.000 0.984 232 T HN 0.755 nan 8.240 nan 0.000 0.549 233 G N 0.558 109.337 108.800 -0.035 0.000 2.631 233 G HA2 0.382 4.342 3.960 0.000 0.000 0.271 233 G HA3 0.382 4.342 3.960 0.000 0.000 0.271 233 G C -0.576 174.307 174.900 -0.029 0.000 1.302 233 G CA -0.607 44.474 45.100 -0.031 0.000 1.002 233 G HN 0.638 nan 8.290 nan 0.000 0.519 234 V N 1.140 121.038 119.914 -0.026 0.000 2.275 234 V HA 0.258 4.378 4.120 0.000 0.000 0.272 234 V C -0.362 175.716 176.094 -0.026 0.000 1.028 234 V CA -0.342 61.941 62.300 -0.028 0.000 0.810 234 V CB 1.127 32.931 31.823 -0.032 0.000 1.043 234 V HN 0.731 nan 8.190 nan 0.000 0.453 235 D N 1.799 122.185 120.400 -0.024 0.000 2.479 235 D HA 0.116 4.756 4.640 0.000 0.000 0.221 235 D C 0.961 177.247 176.300 -0.024 0.000 1.104 235 D CA 0.574 54.561 54.000 -0.022 0.000 0.849 235 D CB 1.433 42.224 40.800 -0.016 0.000 1.072 235 D HN 0.656 nan 8.370 nan 0.000 0.502 236 T N -2.381 112.159 114.554 -0.024 0.000 2.901 236 T HA 0.392 4.742 4.350 0.000 0.000 0.293 236 T C -2.379 172.307 174.700 -0.024 0.000 1.084 236 T CA -1.787 60.299 62.100 -0.022 0.000 1.008 236 T CB 2.533 71.390 68.868 -0.018 0.000 1.170 236 T HN -0.402 nan 8.240 nan 0.000 0.509 237 P HA -0.089 nan 4.420 nan 0.000 0.217 237 P C 1.057 178.344 177.300 -0.021 0.000 1.148 237 P CA 1.156 64.242 63.100 -0.022 0.000 0.828 237 P CB 0.063 31.752 31.700 -0.019 0.000 0.783 238 E N -0.418 119.770 120.200 -0.019 0.000 2.051 238 E HA -0.178 4.172 4.350 0.000 0.000 0.192 238 E C 1.789 178.376 176.600 -0.021 0.000 0.991 238 E CA 1.286 57.675 56.400 -0.018 0.000 0.799 238 E CB -0.875 28.816 29.700 -0.016 0.000 0.748 238 E HN 0.298 nan 8.360 nan 0.000 0.449 239 D N 0.225 120.611 120.400 -0.023 0.000 2.144 239 D HA -0.134 4.506 4.640 0.000 0.000 0.199 239 D C 1.959 178.240 176.300 -0.032 0.000 0.984 239 D CA 0.640 54.624 54.000 -0.027 0.000 0.834 239 D CB -0.160 40.624 40.800 -0.027 0.000 0.955 239 D HN 0.073 nan 8.370 nan 0.000 0.465 240 L N 1.321 122.525 121.223 -0.031 0.000 2.027 240 L HA -0.160 4.180 4.340 0.000 0.000 0.206 240 L C 2.215 179.066 176.870 -0.032 0.000 1.074 240 L CA 1.765 56.586 54.840 -0.033 0.000 0.745 240 L CB -0.591 41.450 42.059 -0.030 0.000 0.898 240 L HN -0.180 nan 8.230 nan 0.000 0.433 241 E N -0.100 120.085 120.200 -0.026 0.000 2.085 241 E HA -0.289 4.061 4.350 0.000 0.000 0.194 241 E C 2.419 179.004 176.600 -0.026 0.000 0.994 241 E CA 1.776 58.162 56.400 -0.023 0.000 0.801 241 E CB -0.276 29.413 29.700 -0.019 0.000 0.743 241 E HN 0.474 nan 8.360 nan 0.000 0.453 242 R N -0.308 120.176 120.500 -0.028 0.000 2.070 242 R HA -0.113 4.227 4.340 0.000 0.000 0.232 242 R C 2.221 178.498 176.300 -0.038 0.000 1.138 242 R CA 1.868 57.951 56.100 -0.029 0.000 0.936 242 R CB -0.606 29.677 30.300 -0.028 0.000 0.839 242 R HN 0.171 nan 8.270 nan 0.000 0.429 243 V N 1.440 121.326 119.914 -0.047 0.000 2.392 243 V HA -0.221 3.899 4.120 0.000 0.000 0.249 243 V C 2.534 178.583 176.094 -0.075 0.000 1.059 243 V CA 2.024 64.284 62.300 -0.066 0.000 1.051 243 V CB -0.599 31.177 31.823 -0.078 0.000 0.658 243 V HN 0.397 nan 8.190 nan 0.000 0.455 244 R N -0.088 120.377 120.500 -0.059 0.000 2.096 244 R HA -0.125 4.215 4.340 0.000 0.000 0.235 244 R C 2.300 178.576 176.300 -0.040 0.000 1.127 244 R CA 1.512 57.582 56.100 -0.050 0.000 0.968 244 R CB -0.441 29.840 30.300 -0.032 0.000 0.861 244 R HN 0.545 nan 8.270 nan 0.000 0.440 245 A N 1.027 123.827 122.820 -0.034 0.000 2.067 245 A HA -0.058 4.262 4.320 0.000 0.000 0.217 245 A C 0.525 178.092 177.584 -0.028 0.000 1.156 245 A CA 0.608 52.629 52.037 -0.026 0.000 0.683 245 A CB -0.008 18.979 19.000 -0.021 0.000 0.808 245 A HN 0.378 nan 8.150 nan 0.000 0.455 246 E N 0.000 120.177 120.200 -0.038 0.000 2.725 246 E HA 0.000 4.350 4.350 0.000 0.000 0.291 246 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 246 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440