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 1emh_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.351 176.300 0.085 0.000 1.140 82 M CA 0.000 55.340 55.300 0.066 0.000 0.988 82 M CB 0.000 32.641 32.600 0.068 0.000 1.302 83 E N 1.008 121.277 120.200 0.115 0.000 2.419 83 E HA 0.602 4.934 4.350 -0.030 0.000 0.222 83 E C -0.278 176.527 176.600 0.340 0.000 0.826 83 E CA -0.428 56.069 56.400 0.162 0.000 0.903 83 E CB 0.932 30.634 29.700 0.005 0.000 1.838 83 E HN 0.525 nan 8.360 nan 0.000 0.403 84 F N -0.265 119.738 119.950 0.088 0.000 2.146 84 F HA 0.074 4.582 4.527 -0.031 0.000 0.298 84 F C 0.787 176.538 175.800 -0.081 0.000 1.096 84 F CA 0.303 58.334 58.000 0.052 0.000 1.275 84 F CB 0.090 39.171 39.000 0.135 0.000 1.008 84 F HN 0.121 nan 8.300 nan 0.000 0.480 85 F N 0.660 120.659 119.950 0.082 0.000 2.404 85 F HA 0.393 4.901 4.527 -0.032 0.000 0.345 85 F C 0.958 176.757 175.800 -0.002 0.000 1.110 85 F CA -0.837 57.130 58.000 -0.055 0.000 1.130 85 F CB 0.861 39.829 39.000 -0.054 0.000 1.129 85 F HN -0.245 nan 8.300 nan 0.000 0.500 86 G N 2.666 111.547 108.800 0.134 0.000 2.441 86 G HA2 0.048 3.990 3.960 -0.030 0.000 0.243 86 G HA3 0.048 3.990 3.960 -0.030 0.000 0.243 86 G C 0.736 175.809 174.900 0.289 0.000 1.281 86 G CA -0.299 44.913 45.100 0.186 0.000 0.854 86 G HN 0.872 nan 8.290 nan 0.000 0.560 87 E N 0.506 120.826 120.200 0.199 0.000 2.086 87 E HA -0.278 4.054 4.350 -0.030 0.000 0.205 87 E C 2.744 179.405 176.600 0.101 0.000 1.027 87 E CA 2.138 58.615 56.400 0.129 0.000 0.830 87 E CB 0.033 29.782 29.700 0.082 0.000 0.751 87 E HN 0.623 nan 8.360 nan 0.000 0.456 88 S N -0.833 114.947 115.700 0.134 0.000 2.423 88 S HA -0.148 4.304 4.470 -0.030 0.000 0.231 88 S C 1.599 176.167 174.600 -0.053 0.000 1.014 88 S CA 0.817 59.021 58.200 0.006 0.000 0.965 88 S CB -0.522 62.658 63.200 -0.033 0.000 0.785 88 S HN 0.373 nan 8.310 nan 0.000 0.495 89 W N 2.069 123.367 121.300 -0.002 0.000 2.453 89 W HA 0.343 4.982 4.660 -0.034 0.000 0.289 89 W C 2.613 179.117 176.519 -0.025 0.000 1.215 89 W CA 0.230 57.581 57.345 0.011 0.000 1.297 89 W CB -0.224 29.306 29.460 0.116 0.000 1.113 89 W HN 0.177 nan 8.180 nan 0.000 0.551 90 K N 1.726 122.253 120.400 0.212 0.000 2.057 90 K HA -0.224 4.078 4.320 -0.030 0.000 0.207 90 K C 1.930 178.386 176.600 -0.241 0.000 1.049 90 K CA 1.547 57.787 56.287 -0.078 0.000 0.931 90 K CB -0.408 32.093 32.500 0.002 0.000 0.714 90 K HN 0.142 nan 8.250 nan 0.000 0.440 91 K N -0.375 119.885 120.400 -0.233 0.000 2.063 91 K HA -0.171 4.131 4.320 -0.030 0.000 0.208 91 K C 1.795 178.076 176.600 -0.532 0.000 1.048 91 K CA 1.445 57.498 56.287 -0.390 0.000 0.928 91 K CB -0.058 32.166 32.500 -0.459 0.000 0.713 91 K HN 0.324 nan 8.250 nan 0.000 0.442 92 H N -0.672 118.195 119.070 -0.337 0.000 2.562 92 H HA 0.095 4.633 4.556 -0.030 0.000 0.267 92 H C 1.410 176.488 175.328 -0.417 0.000 0.959 92 H CA 0.608 56.380 56.048 -0.460 0.000 1.204 92 H CB 0.525 29.680 29.762 -1.010 0.000 1.430 92 H HN 0.179 nan 8.280 nan 0.000 0.545 93 L N 0.693 121.740 121.223 -0.294 0.000 2.693 93 L HA 0.052 4.374 4.340 -0.030 0.000 0.235 93 L C 2.191 178.634 176.870 -0.712 0.000 1.127 93 L CA 0.230 54.899 54.840 -0.285 0.000 0.914 93 L CB 0.166 42.228 42.059 0.005 0.000 1.193 93 L HN 0.094 nan 8.230 nan 0.000 0.502 94 S N 0.099 115.265 115.700 -0.889 0.000 2.440 94 S HA -0.144 4.308 4.470 -0.030 0.000 0.238 94 S C 1.997 176.120 174.600 -0.794 0.000 1.010 94 S CA 1.158 58.589 58.200 -1.283 0.000 0.972 94 S CB -0.715 62.081 63.200 -0.672 0.000 0.774 94 S HN 0.443 nan 8.310 nan 0.000 0.501 95 G N 1.244 109.789 108.800 -0.426 0.000 2.509 95 G HA2 -0.077 3.865 3.960 -0.030 0.000 0.218 95 G HA3 -0.077 3.865 3.960 -0.030 0.000 0.218 95 G C 1.454 176.274 174.900 -0.133 0.000 1.124 95 G CA 0.492 45.475 45.100 -0.196 0.000 0.776 95 G HN 0.510 nan 8.290 nan 0.000 0.547 96 E N 0.388 120.457 120.200 -0.218 0.000 2.230 96 E HA 0.045 4.377 4.350 -0.030 0.000 0.192 96 E C 2.098 178.637 176.600 -0.103 0.000 0.987 96 E CA 0.016 56.392 56.400 -0.040 0.000 0.841 96 E CB -0.358 29.415 29.700 0.123 0.000 0.783 96 E HN 0.658 nan 8.360 nan 0.000 0.481 97 F N 0.655 120.406 119.950 -0.331 0.000 2.161 97 F HA -0.120 4.388 4.527 -0.031 0.000 0.300 97 F C 2.206 177.984 175.800 -0.037 0.000 1.089 97 F CA 0.687 58.533 58.000 -0.257 0.000 1.282 97 F CB -0.085 38.776 39.000 -0.231 0.000 1.010 97 F HN 0.129 nan 8.300 nan 0.000 0.485 98 G N 0.142 109.030 108.800 0.147 0.000 3.042 98 G HA2 0.036 3.978 3.960 -0.030 0.000 0.212 98 G HA3 0.036 3.978 3.960 -0.030 0.000 0.212 98 G C 0.297 175.251 174.900 0.090 0.000 1.166 98 G CA -0.314 44.847 45.100 0.102 0.000 0.767 98 G HN 0.111 nan 8.290 nan 0.000 0.546 99 K N 0.833 121.294 120.400 0.103 0.000 2.298 99 K HA 0.207 4.509 4.320 -0.030 0.000 0.280 99 K C -1.653 174.999 176.600 0.086 0.000 1.032 99 K CA -1.659 54.709 56.287 0.135 0.000 0.958 99 K CB 1.737 34.397 32.500 0.266 0.000 0.978 99 K HN -0.171 nan 8.250 nan 0.000 0.472 100 P HA -0.249 nan 4.420 nan 0.000 0.216 100 P C 0.981 178.319 177.300 0.063 0.000 1.154 100 P CA 1.439 64.589 63.100 0.084 0.000 0.865 100 P CB -0.047 31.716 31.700 0.105 0.000 0.789 101 Y N -2.316 118.045 120.300 0.102 0.000 2.224 101 Y HA -0.150 4.385 4.550 -0.025 0.000 0.289 101 Y C 2.072 178.015 175.900 0.072 0.000 1.146 101 Y CA 0.898 59.045 58.100 0.078 0.000 1.182 101 Y CB -1.563 36.961 38.460 0.106 0.000 0.983 101 Y HN -0.120 nan 8.280 nan 0.000 0.524 102 F N 0.764 120.036 119.950 -1.130 0.000 2.163 102 F HA -0.040 4.467 4.527 -0.033 0.000 0.297 102 F C 2.058 177.620 175.800 -0.395 0.000 1.094 102 F CA 1.234 58.718 58.000 -0.860 0.000 1.290 102 F CB -0.370 38.169 39.000 -0.767 0.000 1.017 102 F HN 0.065 nan 8.300 nan 0.000 0.483 103 I N 0.187 120.651 120.570 -0.177 0.000 2.179 103 I HA -0.334 3.818 4.170 -0.030 0.000 0.242 103 I C 2.245 178.250 176.117 -0.186 0.000 1.088 103 I CA 1.550 62.766 61.300 -0.140 0.000 1.357 103 I CB -0.485 37.491 38.000 -0.039 0.000 1.051 103 I HN 0.043 nan 8.210 nan 0.000 0.409 104 K N 0.236 120.546 120.400 -0.150 0.000 2.097 104 K HA -0.166 4.136 4.320 -0.030 0.000 0.205 104 K C 2.072 178.582 176.600 -0.150 0.000 1.050 104 K CA 1.094 57.318 56.287 -0.106 0.000 0.938 104 K CB -0.224 32.247 32.500 -0.050 0.000 0.718 104 K HN 0.151 nan 8.250 nan 0.000 0.442 105 L N 0.847 121.896 121.223 -0.291 0.000 2.027 105 L HA -0.138 4.184 4.340 -0.030 0.000 0.206 105 L C 1.994 178.629 176.870 -0.392 0.000 1.074 105 L CA 1.720 56.326 54.840 -0.391 0.000 0.745 105 L CB -0.285 41.370 42.059 -0.674 0.000 0.898 105 L HN 0.116 nan 8.230 nan 0.000 0.433 106 M N -0.418 118.857 119.600 -0.543 0.000 2.296 106 M HA -0.024 4.437 4.480 -0.030 0.000 0.265 106 M C 2.238 178.420 176.300 -0.197 0.000 1.064 106 M CA 1.356 56.418 55.300 -0.397 0.000 1.109 106 M CB -2.087 30.240 32.600 -0.455 0.000 1.396 106 M HN 0.452 nan 8.290 nan 0.000 0.430 107 G N -0.561 108.147 108.800 -0.153 0.000 2.402 107 G HA2 -0.234 3.708 3.960 -0.030 0.000 0.216 107 G HA3 -0.234 3.708 3.960 -0.030 0.000 0.216 107 G C 1.447 176.321 174.900 -0.044 0.000 1.162 107 G CA 0.324 45.377 45.100 -0.079 0.000 0.777 107 G HN 0.416 nan 8.290 nan 0.000 0.539 108 F N 1.592 121.446 119.950 -0.161 0.000 2.102 108 F HA -0.094 4.416 4.527 -0.028 0.000 0.298 108 F C 2.596 178.314 175.800 -0.137 0.000 1.105 108 F CA 1.543 59.456 58.000 -0.145 0.000 1.239 108 F CB -0.442 38.443 39.000 -0.192 0.000 0.991 108 F HN -0.002 nan 8.300 nan 0.000 0.474 109 V N 0.976 120.689 119.914 -0.335 0.000 2.287 109 V HA -0.317 3.785 4.120 -0.030 0.000 0.248 109 V C 2.840 178.799 176.094 -0.225 0.000 1.053 109 V CA 1.903 64.013 62.300 -0.316 0.000 1.027 109 V CB -1.718 30.089 31.823 -0.027 0.000 0.646 109 V HN 0.531 nan 8.190 nan 0.000 0.447 110 A N -0.289 122.438 122.820 -0.155 0.000 1.933 110 A HA -0.261 4.041 4.320 -0.030 0.000 0.218 110 A C 2.191 179.683 177.584 -0.152 0.000 1.175 110 A CA 2.107 54.075 52.037 -0.114 0.000 0.628 110 A CB -0.482 18.468 19.000 -0.084 0.000 0.814 110 A HN 0.541 nan 8.150 nan 0.000 0.444 111 E N 0.016 120.109 120.200 -0.179 0.000 2.107 111 E HA -0.122 4.210 4.350 -0.030 0.000 0.191 111 E C 1.974 178.470 176.600 -0.174 0.000 0.982 111 E CA 1.184 57.489 56.400 -0.158 0.000 0.809 111 E CB -0.158 29.498 29.700 -0.074 0.000 0.756 111 E HN 0.546 nan 8.360 nan 0.000 0.459 112 E N 0.208 120.250 120.200 -0.263 0.000 2.110 112 E HA -0.146 4.186 4.350 -0.030 0.000 0.193 112 E C 2.068 178.650 176.600 -0.030 0.000 0.988 112 E CA 0.778 57.105 56.400 -0.121 0.000 0.804 112 E CB -0.110 29.396 29.700 -0.324 0.000 0.745 112 E HN 0.283 nan 8.360 nan 0.000 0.458 113 R N 0.567 121.002 120.500 -0.108 0.000 2.189 113 R HA -0.037 4.285 4.340 -0.030 0.000 0.223 113 R C 2.156 178.362 176.300 -0.157 0.000 1.092 113 R CA 0.696 56.740 56.100 -0.094 0.000 0.989 113 R CB 0.003 30.257 30.300 -0.076 0.000 0.876 113 R HN 0.072 nan 8.270 nan 0.000 0.457 114 K N -0.637 119.597 120.400 -0.278 0.000 2.228 114 K HA -0.044 4.258 4.320 -0.030 0.000 0.202 114 K C 1.391 177.656 176.600 -0.559 0.000 1.051 114 K CA 0.820 56.846 56.287 -0.435 0.000 0.960 114 K CB 0.159 32.300 32.500 -0.599 0.000 0.743 114 K HN 0.324 nan 8.250 nan 0.000 0.458 115 H N -1.815 117.123 119.070 -0.220 0.000 2.681 115 H HA 0.165 4.703 4.556 -0.031 0.000 0.268 115 H C 0.042 175.009 175.328 -0.601 0.000 0.967 115 H CA 0.452 56.228 56.048 -0.453 0.000 1.233 115 H CB 0.503 29.875 29.762 -0.650 0.000 1.445 115 H HN 0.002 nan 8.280 nan 0.000 0.494 116 Y N -0.065 120.244 120.300 0.014 0.000 2.665 116 Y HA 0.365 4.898 4.550 -0.028 0.000 0.336 116 Y C 0.329 176.162 175.900 -0.112 0.000 1.085 116 Y CA -1.086 56.994 58.100 -0.032 0.000 1.096 116 Y CB 0.945 39.389 38.460 -0.027 0.000 1.301 116 Y HN -0.304 nan 8.280 nan 0.000 0.493 117 T N 2.178 116.746 114.554 0.023 0.000 2.771 117 T HA 0.531 4.863 4.350 -0.030 0.000 0.291 117 T C -0.720 173.729 174.700 -0.418 0.000 0.954 117 T CA -0.425 61.546 62.100 -0.214 0.000 1.045 117 T CB 0.257 68.968 68.868 -0.262 0.000 0.917 117 T HN 0.299 nan 8.240 nan 0.000 0.484 118 V N 4.453 124.126 119.914 -0.401 0.000 2.555 118 V HA 0.495 4.597 4.120 -0.030 0.000 0.302 118 V C -1.137 174.705 176.094 -0.420 0.000 1.038 118 V CA -0.933 61.142 62.300 -0.375 0.000 0.887 118 V CB 1.388 33.156 31.823 -0.092 0.000 0.991 118 V HN 0.731 nan 8.190 nan 0.000 0.434 119 Y N 5.169 125.406 120.300 -0.106 0.000 2.429 119 Y HA 0.605 5.136 4.550 -0.031 0.000 0.342 119 Y C -2.153 173.659 175.900 -0.147 0.000 1.004 119 Y CA -2.970 55.062 58.100 -0.113 0.000 1.075 119 Y CB 1.783 40.179 38.460 -0.106 0.000 1.214 119 Y HN 0.413 nan 8.280 nan 0.000 0.455 120 P HA 0.247 nan 4.420 nan 0.000 0.279 120 P C -2.701 174.575 177.300 -0.040 0.000 1.276 120 P CA -1.910 61.194 63.100 0.006 0.000 0.801 120 P CB 0.684 32.307 31.700 -0.128 0.000 1.127 121 P HA 0.086 nan 4.420 nan 0.000 0.269 121 P C -1.954 175.253 177.300 -0.155 0.000 1.217 121 P CA -1.082 61.983 63.100 -0.059 0.000 0.783 121 P CB -0.973 30.726 31.700 -0.001 0.000 0.898 122 P HA -0.228 nan 4.420 nan 0.000 0.217 122 P C 1.507 178.549 177.300 -0.431 0.000 1.158 122 P CA 1.851 64.918 63.100 -0.054 0.000 0.887 122 P CB -0.656 31.132 31.700 0.146 0.000 0.792 123 H N -1.106 117.553 119.070 -0.684 0.000 2.559 123 H HA 0.054 4.593 4.556 -0.029 0.000 0.273 123 H C 1.071 175.981 175.328 -0.697 0.000 1.000 123 H CA 0.936 56.260 56.048 -1.206 0.000 1.195 123 H CB -0.615 28.755 29.762 -0.653 0.000 1.368 123 H HN 0.286 nan 8.280 nan 0.000 0.592 124 Q N 0.370 119.700 119.800 -0.784 0.000 2.217 124 Q HA 0.178 4.500 4.340 -0.030 0.000 0.217 124 Q C 1.858 177.599 176.000 -0.432 0.000 0.844 124 Q CA -0.063 55.410 55.803 -0.550 0.000 0.957 124 Q CB 1.185 29.613 28.738 -0.516 0.000 1.127 124 Q HN 0.188 nan 8.270 nan 0.000 0.503 125 V N -0.060 119.560 119.914 -0.490 0.000 2.490 125 V HA -0.174 3.928 4.120 -0.030 0.000 0.250 125 V C 0.951 176.579 176.094 -0.776 0.000 1.061 125 V CA 1.725 63.642 62.300 -0.639 0.000 1.064 125 V CB -0.218 31.145 31.823 -0.767 0.000 0.670 125 V HN 0.329 nan 8.190 nan 0.000 0.461 126 F N -0.743 118.962 119.950 -0.408 0.000 2.772 126 F HA 0.197 4.705 4.527 -0.031 0.000 0.302 126 F C 1.783 177.014 175.800 -0.949 0.000 1.136 126 F CA -0.120 57.342 58.000 -0.897 0.000 1.322 126 F CB -0.341 37.986 39.000 -1.122 0.000 0.967 126 F HN -0.085 nan 8.300 nan 0.000 0.513 127 T N 0.407 114.690 114.554 -0.451 0.000 2.929 127 T HA -0.195 4.137 4.350 -0.030 0.000 0.271 127 T C 1.855 176.360 174.700 -0.325 0.000 1.085 127 T CA 1.320 63.230 62.100 -0.317 0.000 1.125 127 T CB -0.261 68.477 68.868 -0.216 0.000 0.874 127 T HN 0.641 nan 8.240 nan 0.000 0.494 128 W N 2.296 123.415 121.300 -0.302 0.000 2.611 128 W HA -0.003 4.644 4.660 -0.022 0.000 0.251 128 W C 1.393 177.524 176.519 -0.647 0.000 1.265 128 W CA 1.204 58.338 57.345 -0.353 0.000 1.295 128 W CB -1.538 27.742 29.460 -0.300 0.000 1.129 128 W HN 0.356 nan 8.180 nan 0.000 0.630 129 T N -2.070 111.771 114.554 -1.188 0.000 3.060 129 T HA 0.086 4.418 4.350 -0.030 0.000 0.249 129 T C 1.424 175.681 174.700 -0.739 0.000 1.079 129 T CA 0.321 61.469 62.100 -1.587 0.000 1.013 129 T CB -0.155 67.905 68.868 -1.347 0.000 0.975 129 T HN 0.242 nan 8.240 nan 0.000 0.518 130 Q N -0.226 119.339 119.800 -0.392 0.000 2.282 130 Q HA 0.325 4.647 4.340 -0.030 0.000 0.206 130 Q C 1.313 177.306 176.000 -0.012 0.000 0.878 130 Q CA -0.084 55.644 55.803 -0.125 0.000 0.944 130 Q CB 0.221 28.902 28.738 -0.096 0.000 1.100 130 Q HN 0.386 nan 8.270 nan 0.000 0.509 131 M N -0.326 119.275 119.600 0.001 0.000 2.466 131 M HA 0.101 4.563 4.480 -0.030 0.000 0.265 131 M C 1.135 177.521 176.300 0.144 0.000 1.122 131 M CA 0.415 55.763 55.300 0.081 0.000 1.157 131 M CB -0.296 32.357 32.600 0.088 0.000 1.352 131 M HN 0.239 nan 8.290 nan 0.000 0.464 132 C N -2.467 116.968 119.300 0.226 0.000 3.321 132 C HA 0.587 5.029 4.460 -0.030 0.000 0.329 132 C C -0.434 174.797 174.990 0.402 0.000 1.394 132 C CA -1.636 57.538 59.018 0.261 0.000 1.291 132 C CB 1.435 29.317 27.740 0.237 0.000 1.606 132 C HN 0.418 nan 8.230 nan 0.000 0.463 133 D N 0.135 120.693 120.400 0.264 0.000 2.372 133 D HA 0.119 4.741 4.640 -0.030 0.000 0.243 133 D C 0.955 177.286 176.300 0.051 0.000 1.121 133 D CA -0.033 54.077 54.000 0.184 0.000 0.898 133 D CB 1.117 41.970 40.800 0.088 0.000 1.202 133 D HN 0.708 nan 8.370 nan 0.000 0.428 134 I N 2.732 123.062 120.570 -0.399 0.000 2.361 134 I HA -0.228 3.924 4.170 -0.030 0.000 0.251 134 I C 1.927 177.865 176.117 -0.298 0.000 1.133 134 I CA 1.077 61.851 61.300 -0.877 0.000 1.413 134 I CB 0.129 37.218 38.000 -1.518 0.000 1.073 134 I HN 0.309 nan 8.210 nan 0.000 0.424 135 K N -0.004 120.324 120.400 -0.120 0.000 2.459 135 K HA -0.050 4.252 4.320 -0.030 0.000 0.193 135 K C 0.507 177.121 176.600 0.024 0.000 1.030 135 K CA 0.536 56.829 56.287 0.011 0.000 1.026 135 K CB 0.042 32.564 32.500 0.037 0.000 0.809 135 K HN 0.350 nan 8.250 nan 0.000 0.504 136 D N 0.721 121.139 120.400 0.031 0.000 2.349 136 D HA 0.019 4.641 4.640 -0.030 0.000 0.214 136 D C -0.037 176.303 176.300 0.067 0.000 1.063 136 D CA 0.113 54.145 54.000 0.055 0.000 0.847 136 D CB 0.499 41.344 40.800 0.075 0.000 0.933 136 D HN -0.177 nan 8.370 nan 0.000 0.513 137 V N 1.524 121.479 119.914 0.068 0.000 2.521 137 V HA 0.046 4.148 4.120 -0.030 0.000 0.286 137 V C 1.353 177.456 176.094 0.014 0.000 1.034 137 V CA 0.502 62.849 62.300 0.078 0.000 1.045 137 V CB 1.466 33.354 31.823 0.108 0.000 0.974 137 V HN -0.025 nan 8.190 nan 0.000 0.480 138 K N 3.183 123.577 120.400 -0.010 0.000 2.424 138 K HA 0.329 4.631 4.320 -0.030 0.000 0.198 138 K C -0.358 176.186 176.600 -0.093 0.000 1.190 138 K CA 0.235 56.498 56.287 -0.040 0.000 0.935 138 K CB 1.279 33.761 32.500 -0.030 0.000 1.087 138 K HN 0.480 nan 8.250 nan 0.000 0.524 139 V N 1.781 121.633 119.914 -0.103 0.000 2.789 139 V HA 0.365 4.467 4.120 -0.030 0.000 0.311 139 V C -0.888 175.104 176.094 -0.170 0.000 1.073 139 V CA -0.971 61.243 62.300 -0.142 0.000 0.921 139 V CB 2.407 34.198 31.823 -0.053 0.000 1.009 139 V HN -0.214 nan 8.190 nan 0.000 0.426 140 V N 5.099 124.836 119.914 -0.295 0.000 2.443 140 V HA 0.510 4.612 4.120 -0.030 0.000 0.293 140 V C -0.409 175.583 176.094 -0.171 0.000 1.021 140 V CA -0.322 61.840 62.300 -0.230 0.000 0.848 140 V CB 1.700 33.294 31.823 -0.382 0.000 0.998 140 V HN 0.685 nan 8.190 nan 0.000 0.424 141 I N 5.728 126.215 120.570 -0.138 0.000 2.321 141 I HA 0.413 4.565 4.170 -0.030 0.000 0.291 141 I C -0.731 175.266 176.117 -0.199 0.000 0.998 141 I CA -0.567 60.555 61.300 -0.298 0.000 1.227 141 I CB 1.651 39.467 38.000 -0.307 0.000 1.368 141 I HN 0.390 nan 8.210 nan 0.000 0.466 142 L N 6.840 127.935 121.223 -0.212 0.000 2.319 142 L HA 0.714 5.036 4.340 -0.030 0.000 0.281 142 L C 0.200 177.097 176.870 0.046 0.000 1.005 142 L CA 0.166 54.963 54.840 -0.071 0.000 0.828 142 L CB 1.348 43.405 42.059 -0.004 0.000 1.227 142 L HN 0.603 nan 8.230 nan 0.000 0.415 143 G N 2.479 111.316 108.800 0.062 0.000 2.671 143 G HA2 0.257 4.199 3.960 -0.030 0.000 0.275 143 G HA3 0.257 4.199 3.960 -0.030 0.000 0.275 143 G C -0.054 174.910 174.900 0.108 0.000 1.368 143 G CA 0.028 45.243 45.100 0.191 0.000 1.044 143 G HN 0.648 nan 8.290 nan 0.000 0.543 144 Q N -1.297 118.582 119.800 0.132 0.000 2.042 144 Q HA 0.103 4.425 4.340 -0.030 0.000 0.194 144 Q C -0.067 175.865 176.000 -0.113 0.000 0.978 144 Q CA 1.278 57.108 55.803 0.045 0.000 0.828 144 Q CB 0.176 28.921 28.738 0.012 0.000 0.901 144 Q HN 0.687 nan 8.270 nan 0.000 0.461 145 D N -1.217 119.064 120.400 -0.198 0.000 2.643 145 D HA 0.351 4.973 4.640 -0.030 0.000 0.283 145 D C -2.815 173.291 176.300 -0.323 0.000 1.242 145 D CA -1.880 51.977 54.000 -0.240 0.000 0.863 145 D CB 0.945 41.639 40.800 -0.177 0.000 1.382 145 D HN -0.060 nan 8.370 nan 0.000 0.444 146 P HA 0.158 nan 4.420 nan 0.000 0.273 146 P C -0.587 176.558 177.300 -0.259 0.000 1.250 146 P CA -0.116 62.781 63.100 -0.339 0.000 0.793 146 P CB 0.079 31.643 31.700 -0.226 0.000 1.011 147 Y N 0.997 121.167 120.300 -0.216 0.000 2.610 147 Y HA -0.020 4.514 4.550 -0.027 0.000 0.332 147 Y C 2.037 177.789 175.900 -0.247 0.000 1.201 147 Y CA 0.694 58.626 58.100 -0.280 0.000 1.465 147 Y CB -0.224 38.067 38.460 -0.282 0.000 1.283 147 Y HN 0.490 nan 8.280 nan 0.000 0.563 148 H N 0.897 120.013 119.070 0.078 0.000 2.505 148 H HA 0.392 4.930 4.556 -0.031 0.000 0.289 148 H C 0.418 175.745 175.328 -0.002 0.000 1.052 148 H CA 0.182 56.278 56.048 0.079 0.000 1.156 148 H CB 0.056 29.843 29.762 0.041 0.000 1.507 148 H HN 0.675 nan 8.280 nan 0.000 0.548 149 G N 2.062 110.711 108.800 -0.253 0.000 2.441 149 G HA2 0.390 4.331 3.960 -0.030 0.000 0.334 149 G HA3 0.390 4.331 3.960 -0.030 0.000 0.334 149 G C -2.739 171.817 174.900 -0.574 0.000 1.161 149 G CA -1.834 43.131 45.100 -0.225 0.000 0.935 149 G HN -0.010 nan 8.290 nan 0.000 0.488 150 P HA 0.016 nan 4.420 nan 0.000 0.266 150 P C -0.182 176.938 177.300 -0.300 0.000 1.195 150 P CA 0.247 63.178 63.100 -0.281 0.000 0.768 150 P CB 0.457 32.169 31.700 0.020 0.000 0.838 151 N N -0.281 118.257 118.700 -0.271 0.000 2.713 151 N HA -0.252 4.470 4.740 -0.030 0.000 0.251 151 N C 0.743 176.127 175.510 -0.210 0.000 1.117 151 N CA 1.240 54.182 53.050 -0.180 0.000 0.770 151 N CB -1.825 36.600 38.487 -0.104 0.000 1.137 151 N HN 0.577 nan 8.380 nan 0.000 0.566 152 Q N 0.101 119.715 119.800 -0.309 0.000 2.123 152 Q HA 0.331 4.653 4.340 -0.030 0.000 0.193 152 Q C 0.824 176.807 176.000 -0.029 0.000 0.981 152 Q CA 0.686 56.350 55.803 -0.232 0.000 0.833 152 Q CB 0.195 28.720 28.738 -0.354 0.000 0.914 152 Q HN 0.445 nan 8.270 nan 0.000 0.484 153 A N 1.689 124.494 122.820 -0.026 0.000 2.520 153 A HA 0.068 4.370 4.320 -0.030 0.000 0.245 153 A C -0.142 177.471 177.584 0.048 0.000 1.072 153 A CA 0.382 52.448 52.037 0.049 0.000 0.761 153 A CB -0.376 18.598 19.000 -0.044 0.000 1.004 153 A HN 0.662 nan 8.150 nan 0.000 0.499 154 H N 0.062 119.078 119.070 -0.089 0.000 2.865 154 H HA 0.482 5.021 4.556 -0.029 0.000 0.247 154 H C 0.799 176.043 175.328 -0.139 0.000 1.181 154 H CA 0.295 56.266 56.048 -0.128 0.000 0.975 154 H CB 0.002 29.705 29.762 -0.098 0.000 1.899 154 H HN 1.396 nan 8.280 nan 0.000 0.651 155 G N 0.698 109.302 108.800 -0.328 0.000 2.195 155 G HA2 -0.255 3.687 3.960 -0.030 0.000 0.246 155 G HA3 -0.255 3.687 3.960 -0.030 0.000 0.246 155 G C -0.176 174.593 174.900 -0.218 0.000 0.984 155 G CA 0.208 45.150 45.100 -0.264 0.000 0.633 155 G HN 0.374 nan 8.290 nan 0.000 0.525 156 L N 1.529 122.491 121.223 -0.434 0.000 2.325 156 L HA 0.461 4.783 4.340 -0.030 0.000 0.281 156 L C 1.569 178.295 176.870 -0.240 0.000 1.004 156 L CA -0.980 53.702 54.840 -0.263 0.000 0.823 156 L CB 1.605 43.503 42.059 -0.268 0.000 1.236 156 L HN 0.503 nan 8.230 nan 0.000 0.415 157 C N 1.851 121.022 119.300 -0.215 0.000 2.596 157 C HA 0.159 4.601 4.460 -0.030 0.000 0.414 157 C C 1.209 176.107 174.990 -0.154 0.000 1.396 157 C CA -0.306 58.486 59.018 -0.377 0.000 1.698 157 C CB -1.365 26.137 27.740 -0.397 0.000 2.572 157 C HN 0.941 nan 8.230 nan 0.000 0.604 158 F N 0.811 120.654 119.950 -0.179 0.000 2.825 158 F HA -0.206 4.299 4.527 -0.036 0.000 0.358 158 F C 1.237 177.159 175.800 0.203 0.000 0.639 158 F CA 1.308 59.287 58.000 -0.036 0.000 1.153 158 F CB -1.817 37.227 39.000 0.073 0.000 1.610 158 F HN 0.927 nan 8.300 nan 0.000 0.305 159 S N 0.243 116.112 115.700 0.281 0.000 2.585 159 S HA 0.755 5.207 4.470 -0.030 0.000 0.277 159 S C -0.329 174.520 174.600 0.416 0.000 1.241 159 S CA 0.064 58.448 58.200 0.307 0.000 1.041 159 S CB 1.465 64.840 63.200 0.291 0.000 0.987 159 S HN 0.622 nan 8.310 nan 0.000 0.512 160 V N 2.752 122.806 119.914 0.233 0.000 2.686 160 V HA 0.573 4.675 4.120 -0.030 0.000 0.306 160 V C -0.701 175.330 176.094 -0.104 0.000 1.065 160 V CA -1.026 61.306 62.300 0.052 0.000 0.894 160 V CB 1.210 32.988 31.823 -0.075 0.000 1.004 160 V HN 0.882 nan 8.190 nan 0.000 0.424 161 Q N 2.486 122.090 119.800 -0.327 0.000 2.354 161 Q HA 0.442 4.764 4.340 -0.030 0.000 0.244 161 Q C -0.022 175.890 176.000 -0.147 0.000 0.969 161 Q CA -0.464 55.152 55.803 -0.312 0.000 0.885 161 Q CB 1.181 29.670 28.738 -0.415 0.000 1.241 161 Q HN 0.682 nan 8.270 nan 0.000 0.461 162 R N 2.155 122.588 120.500 -0.111 0.000 2.623 162 R HA 0.015 4.337 4.340 -0.030 0.000 0.271 162 R C -1.458 174.800 176.300 -0.071 0.000 1.043 162 R CA -0.714 55.346 56.100 -0.068 0.000 1.083 162 R CB 0.021 30.270 30.300 -0.084 0.000 0.974 162 R HN 0.511 nan 8.270 nan 0.000 0.436 163 P HA 0.076 nan 4.420 nan 0.000 0.258 163 P C -0.441 176.843 177.300 -0.026 0.000 1.416 163 P CA 0.028 63.111 63.100 -0.028 0.000 0.927 163 P CB 0.394 32.079 31.700 -0.025 0.000 1.444 164 V N 4.499 124.385 119.914 -0.047 0.000 2.529 164 V HA 0.095 4.197 4.120 -0.030 0.000 0.292 164 V C -1.571 174.500 176.094 -0.038 0.000 1.028 164 V CA -1.064 61.197 62.300 -0.064 0.000 1.074 164 V CB 0.102 31.861 31.823 -0.108 0.000 0.958 164 V HN 0.215 nan 8.190 nan 0.000 0.481 165 P HA 0.266 nan 4.420 nan 0.000 0.274 165 P C -2.781 174.501 177.300 -0.030 0.000 1.231 165 P CA -1.947 61.153 63.100 0.001 0.000 0.790 165 P CB 0.152 31.850 31.700 -0.003 0.000 0.951 166 P HA 0.160 nan 4.420 nan 0.000 0.262 166 P C -2.216 175.029 177.300 -0.092 0.000 1.199 166 P CA -0.361 62.721 63.100 -0.030 0.000 0.763 166 P CB -0.900 30.836 31.700 0.061 0.000 0.790 167 P HA 0.101 nan 4.420 nan 0.000 0.274 167 P C -1.770 175.484 177.300 -0.077 0.000 1.256 167 P CA -1.257 61.699 63.100 -0.239 0.000 0.795 167 P CB -0.412 30.920 31.700 -0.613 0.000 1.038 168 P HA -0.208 nan 4.420 nan 0.000 0.216 168 P C 1.344 178.644 177.300 0.001 0.000 1.154 168 P CA 1.903 65.010 63.100 0.012 0.000 0.865 168 P CB -0.231 31.486 31.700 0.028 0.000 0.789 169 S N -0.923 114.818 115.700 0.068 0.000 2.382 169 S HA -0.143 4.309 4.470 -0.030 0.000 0.228 169 S C 1.739 176.250 174.600 -0.148 0.000 1.027 169 S CA 0.991 59.190 58.200 -0.003 0.000 0.991 169 S CB -1.003 62.374 63.200 0.295 0.000 0.823 169 S HN 0.072 nan 8.310 nan 0.000 0.469 170 L N 1.815 123.016 121.223 -0.037 0.000 2.179 170 L HA 0.095 4.416 4.340 -0.030 0.000 0.208 170 L C 2.080 178.714 176.870 -0.394 0.000 1.096 170 L CA 1.547 56.235 54.840 -0.254 0.000 0.779 170 L CB -0.538 41.387 42.059 -0.223 0.000 0.922 170 L HN 0.069 nan 8.230 nan 0.000 0.443 171 E N -0.140 119.972 120.200 -0.147 0.000 2.150 171 E HA -0.159 4.173 4.350 -0.030 0.000 0.193 171 E C 1.772 178.427 176.600 0.092 0.000 0.985 171 E CA 0.798 57.220 56.400 0.036 0.000 0.814 171 E CB -0.194 29.575 29.700 0.113 0.000 0.752 171 E HN 0.554 nan 8.360 nan 0.000 0.466 172 N N 0.630 119.330 118.700 -0.000 0.000 2.270 172 N HA -0.028 4.694 4.740 -0.030 0.000 0.181 172 N C 2.002 177.598 175.510 0.144 0.000 1.016 172 N CA 0.461 53.554 53.050 0.071 0.000 0.870 172 N CB -0.141 38.187 38.487 -0.265 0.000 0.979 172 N HN 0.197 nan 8.380 nan 0.000 0.431 173 I N 0.047 120.565 120.570 -0.087 0.000 2.252 173 I HA -0.269 3.883 4.170 -0.030 0.000 0.245 173 I C 1.616 177.782 176.117 0.081 0.000 1.102 173 I CA 0.949 62.273 61.300 0.039 0.000 1.385 173 I CB -0.190 37.745 38.000 -0.109 0.000 1.064 173 I HN 0.067 nan 8.210 nan 0.000 0.414 174 Y N 1.220 121.510 120.300 -0.016 0.000 2.293 174 Y HA -0.164 4.369 4.550 -0.029 0.000 0.291 174 Y C 2.460 178.391 175.900 0.051 0.000 1.137 174 Y CA 0.792 58.887 58.100 -0.009 0.000 1.202 174 Y CB -0.784 37.696 38.460 0.033 0.000 0.990 174 Y HN 0.122 nan 8.280 nan 0.000 0.537 175 K N -0.244 120.317 120.400 0.268 0.000 2.057 175 K HA -0.188 4.114 4.320 -0.030 0.000 0.206 175 K C 2.047 178.691 176.600 0.073 0.000 1.050 175 K CA 1.428 57.815 56.287 0.166 0.000 0.935 175 K CB -0.040 32.555 32.500 0.160 0.000 0.715 175 K HN 0.058 nan 8.250 nan 0.000 0.439 176 E N 1.370 121.659 120.200 0.149 0.000 2.106 176 E HA -0.109 4.223 4.350 -0.030 0.000 0.192 176 E C 1.763 178.286 176.600 -0.128 0.000 0.984 176 E CA 1.024 57.446 56.400 0.036 0.000 0.806 176 E CB -0.174 29.542 29.700 0.026 0.000 0.750 176 E HN 0.174 nan 8.360 nan 0.000 0.458 177 L N -0.110 120.901 121.223 -0.354 0.000 2.083 177 L HA -0.138 4.184 4.340 -0.030 0.000 0.209 177 L C 2.541 179.251 176.870 -0.267 0.000 1.083 177 L CA 1.389 55.798 54.840 -0.718 0.000 0.752 177 L CB -0.386 40.779 42.059 -1.490 0.000 0.899 177 L HN 0.176 nan 8.230 nan 0.000 0.433 178 S N -1.083 114.617 115.700 0.001 0.000 2.383 178 S HA -0.170 4.282 4.470 -0.030 0.000 0.227 178 S C 2.027 176.657 174.600 0.050 0.000 1.026 178 S CA 1.821 60.114 58.200 0.155 0.000 0.981 178 S CB -0.187 63.116 63.200 0.172 0.000 0.818 178 S HN 0.655 nan 8.310 nan 0.000 0.472 179 T N -1.915 112.631 114.554 -0.012 0.000 3.035 179 T HA 0.053 4.385 4.350 -0.030 0.000 0.259 179 T C 1.499 176.183 174.700 -0.026 0.000 1.078 179 T CA 1.164 63.246 62.100 -0.030 0.000 1.132 179 T CB -0.356 68.470 68.868 -0.070 0.000 0.900 179 T HN 0.308 nan 8.240 nan 0.000 0.480 180 D N 0.837 121.213 120.400 -0.040 0.000 2.149 180 D HA 0.057 4.679 4.640 -0.030 0.000 0.206 180 D C 0.307 176.610 176.300 0.004 0.000 0.967 180 D CA 0.416 54.401 54.000 -0.024 0.000 0.848 180 D CB 0.021 40.814 40.800 -0.013 0.000 0.998 180 D HN 0.299 nan 8.370 nan 0.000 0.474 181 I N 1.909 122.481 120.570 0.002 0.000 2.330 181 I HA 0.148 4.300 4.170 -0.030 0.000 0.289 181 I C 1.328 177.510 176.117 0.108 0.000 1.001 181 I CA -0.218 61.127 61.300 0.075 0.000 1.193 181 I CB 1.208 39.273 38.000 0.109 0.000 1.345 181 I HN 0.099 nan 8.210 nan 0.000 0.461 182 E N 3.924 124.177 120.200 0.088 0.000 2.097 182 E HA -0.231 4.101 4.350 -0.030 0.000 0.196 182 E C 0.753 177.404 176.600 0.086 0.000 1.000 182 E CA 1.580 58.024 56.400 0.073 0.000 0.804 182 E CB 0.427 30.160 29.700 0.055 0.000 0.740 182 E HN 0.549 nan 8.360 nan 0.000 0.454 183 D N -0.525 119.941 120.400 0.110 0.000 2.317 183 D HA -0.075 4.547 4.640 -0.030 0.000 0.211 183 D C 0.032 176.391 176.300 0.098 0.000 0.966 183 D CA 0.222 54.278 54.000 0.094 0.000 0.876 183 D CB -0.025 40.834 40.800 0.098 0.000 0.927 183 D HN 0.093 nan 8.370 nan 0.000 0.519 184 F N 2.128 122.089 119.950 0.018 0.000 2.495 184 F HA 0.119 4.630 4.527 -0.027 0.000 0.365 184 F C 0.235 176.014 175.800 -0.034 0.000 1.090 184 F CA -0.429 57.568 58.000 -0.005 0.000 1.235 184 F CB 0.621 39.609 39.000 -0.020 0.000 1.119 184 F HN -0.305 nan 8.300 nan 0.000 0.562 185 V N 3.156 122.657 119.914 -0.688 0.000 3.040 185 V HA 0.357 4.459 4.120 -0.030 0.000 0.312 185 V C -0.358 175.276 176.094 -0.767 0.000 1.115 185 V CA -1.116 60.921 62.300 -0.439 0.000 0.998 185 V CB 1.398 33.068 31.823 -0.255 0.000 1.042 185 V HN 0.748 nan 8.190 nan 0.000 0.433 186 H N 5.069 123.876 119.070 -0.439 0.000 3.107 186 H HA 0.189 4.727 4.556 -0.030 0.000 0.301 186 H C -1.528 173.496 175.328 -0.506 0.000 0.981 186 H CA -0.678 55.092 56.048 -0.463 0.000 1.443 186 H CB 1.749 31.408 29.762 -0.172 0.000 1.479 186 H HN 0.638 nan 8.280 nan 0.000 0.564 187 P HA 0.028 nan 4.420 nan 0.000 0.237 187 P C 0.798 178.038 177.300 -0.100 0.000 1.178 187 P CA 1.190 64.056 63.100 -0.391 0.000 0.766 187 P CB 0.451 31.761 31.700 -0.649 0.000 0.876 188 G N 0.436 109.332 108.800 0.159 0.000 2.176 188 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.253 188 G HA3 -0.190 3.752 3.960 -0.030 0.000 0.253 188 G C 0.227 175.269 174.900 0.237 0.000 0.979 188 G CA 0.380 45.587 45.100 0.178 0.000 0.641 188 G HN 0.759 nan 8.290 nan 0.000 0.530 189 H N -3.283 115.889 119.070 0.171 0.000 2.933 189 H HA 0.648 5.186 4.556 -0.030 0.000 0.310 189 H C 0.667 176.111 175.328 0.194 0.000 1.351 189 H CA -0.275 55.852 56.048 0.132 0.000 1.137 189 H CB 1.343 31.134 29.762 0.049 0.000 1.853 189 H HN 0.625 nan 8.280 nan 0.000 0.539 190 G N -0.278 108.676 108.800 0.256 0.000 3.596 190 G HA2 0.008 3.950 3.960 -0.030 0.000 0.274 190 G HA3 0.008 3.950 3.960 -0.030 0.000 0.274 190 G C -0.372 174.632 174.900 0.174 0.000 1.007 190 G CA -0.080 45.117 45.100 0.162 0.000 0.825 190 G HN 0.577 nan 8.290 nan 0.000 0.508 191 D N 1.236 121.843 120.400 0.346 0.000 2.338 191 D HA 0.157 4.779 4.640 -0.030 0.000 0.255 191 D C 1.112 177.490 176.300 0.129 0.000 1.237 191 D CA -0.237 53.889 54.000 0.210 0.000 0.883 191 D CB 0.968 41.827 40.800 0.099 0.000 1.087 191 D HN 0.079 nan 8.370 nan 0.000 0.485 192 L N 2.933 124.180 121.223 0.040 0.000 2.653 192 L HA 0.055 4.377 4.340 -0.030 0.000 0.232 192 L C 2.054 178.924 176.870 -0.001 0.000 1.169 192 L CA -0.220 54.512 54.840 -0.181 0.000 0.951 192 L CB -0.059 41.835 42.059 -0.276 0.000 1.181 192 L HN 0.233 nan 8.230 nan 0.000 0.460 193 S N 0.934 116.689 115.700 0.092 0.000 2.383 193 S HA -0.165 4.287 4.470 -0.030 0.000 0.229 193 S C 2.161 176.844 174.600 0.139 0.000 1.030 193 S CA 1.543 59.819 58.200 0.126 0.000 1.002 193 S CB -0.267 63.000 63.200 0.112 0.000 0.829 193 S HN 0.679 nan 8.310 nan 0.000 0.467 194 G N 0.109 108.983 108.800 0.123 0.000 2.432 194 G HA2 -0.188 3.753 3.960 -0.030 0.000 0.219 194 G HA3 -0.188 3.753 3.960 -0.030 0.000 0.219 194 G C 0.966 176.056 174.900 0.316 0.000 1.135 194 G CA 0.647 45.855 45.100 0.181 0.000 0.767 194 G HN 0.463 nan 8.290 nan 0.000 0.550 195 W N 0.724 122.114 121.300 0.151 0.000 2.441 195 W HA 0.315 4.956 4.660 -0.031 0.000 0.302 195 W C 2.862 179.431 176.519 0.083 0.000 1.191 195 W CA 0.261 57.673 57.345 0.111 0.000 1.327 195 W CB -1.136 28.459 29.460 0.225 0.000 1.128 195 W HN 0.271 nan 8.180 nan 0.000 0.522 196 A N 0.574 123.612 122.820 0.363 0.000 1.978 196 A HA -0.218 4.084 4.320 -0.030 0.000 0.220 196 A C 1.966 179.664 177.584 0.191 0.000 1.170 196 A CA 1.854 54.039 52.037 0.247 0.000 0.636 196 A CB -0.680 18.438 19.000 0.198 0.000 0.810 196 A HN 0.299 nan 8.150 nan 0.000 0.448 197 K N -0.653 119.850 120.400 0.173 0.000 2.365 197 K HA -0.078 4.224 4.320 -0.030 0.000 0.199 197 K C 1.774 178.443 176.600 0.115 0.000 1.045 197 K CA 1.141 57.509 56.287 0.136 0.000 0.962 197 K CB -0.057 32.514 32.500 0.118 0.000 0.759 197 K HN 0.617 nan 8.250 nan 0.000 0.469 198 Q N -0.753 119.113 119.800 0.109 0.000 2.403 198 Q HA 0.059 4.381 4.340 -0.030 0.000 0.203 198 Q C 0.504 176.525 176.000 0.035 0.000 0.932 198 Q CA 0.449 56.282 55.803 0.050 0.000 0.945 198 Q CB 0.949 29.684 28.738 -0.005 0.000 1.045 198 Q HN 0.464 nan 8.270 nan 0.000 0.511 199 G N 0.316 109.166 108.800 0.083 0.000 2.141 199 G HA2 -0.176 3.766 3.960 -0.030 0.000 0.164 199 G HA3 -0.176 3.766 3.960 -0.030 0.000 0.164 199 G C -0.234 174.713 174.900 0.077 0.000 1.009 199 G CA -0.411 44.742 45.100 0.089 0.000 0.677 199 G HN 0.142 nan 8.290 nan 0.000 0.508 200 V N 1.739 121.714 119.914 0.102 0.000 2.318 200 V HA 0.541 4.643 4.120 -0.030 0.000 0.271 200 V C 0.631 176.832 176.094 0.177 0.000 1.030 200 V CA -0.816 61.548 62.300 0.108 0.000 0.844 200 V CB 1.304 33.207 31.823 0.133 0.000 1.015 200 V HN 0.467 nan 8.190 nan 0.000 0.460 201 L N 7.301 128.618 121.223 0.155 0.000 2.433 201 L HA 0.312 4.634 4.340 -0.030 0.000 0.275 201 L C -0.101 176.837 176.870 0.113 0.000 1.128 201 L CA 0.529 55.485 54.840 0.194 0.000 0.875 201 L CB 0.236 42.444 42.059 0.249 0.000 1.171 201 L HN 0.540 nan 8.230 nan 0.000 0.463 202 L N 6.925 128.220 121.223 0.120 0.000 2.407 202 L HA 0.332 4.654 4.340 -0.030 0.000 0.261 202 L C -0.439 176.375 176.870 -0.093 0.000 1.108 202 L CA -0.358 54.525 54.840 0.071 0.000 0.995 202 L CB 0.590 42.738 42.059 0.148 0.000 1.349 202 L HN 0.527 nan 8.230 nan 0.000 0.423 203 L N 2.255 123.364 121.223 -0.191 0.000 2.334 203 L HA 0.602 4.924 4.340 -0.030 0.000 0.270 203 L C -0.354 176.309 176.870 -0.346 0.000 1.018 203 L CA -0.107 54.481 54.840 -0.420 0.000 0.811 203 L CB 1.614 43.406 42.059 -0.445 0.000 1.271 203 L HN 0.311 nan 8.230 nan 0.000 0.443 204 N N 1.204 119.649 118.700 -0.426 0.000 2.292 204 N HA 0.477 5.199 4.740 -0.030 0.000 0.303 204 N C 0.276 175.646 175.510 -0.233 0.000 1.140 204 N CA 0.116 52.978 53.050 -0.313 0.000 0.788 204 N CB 2.096 40.355 38.487 -0.380 0.000 1.361 204 N HN 0.756 nan 8.380 nan 0.000 0.489 205 A N 0.980 123.741 122.820 -0.099 0.000 1.933 205 A HA 0.020 4.322 4.320 -0.030 0.000 0.218 205 A C 0.697 178.299 177.584 0.030 0.000 1.175 205 A CA 1.232 53.271 52.037 0.003 0.000 0.628 205 A CB 0.072 19.128 19.000 0.093 0.000 0.814 205 A HN 0.375 nan 8.150 nan 0.000 0.444 206 V N 0.004 119.876 119.914 -0.069 0.000 2.555 206 V HA 0.321 4.423 4.120 -0.030 0.000 0.302 206 V C 0.591 176.408 176.094 -0.463 0.000 1.038 206 V CA -0.414 61.824 62.300 -0.104 0.000 0.887 206 V CB 1.714 33.543 31.823 0.009 0.000 0.991 206 V HN 0.411 nan 8.190 nan 0.000 0.434 207 L N 3.262 123.818 121.223 -1.112 0.000 2.640 207 L HA 0.247 4.569 4.340 -0.030 0.000 0.230 207 L C 0.776 177.135 176.870 -0.851 0.000 1.123 207 L CA 0.329 54.453 54.840 -1.192 0.000 0.900 207 L CB 0.355 41.490 42.059 -1.540 0.000 1.146 207 L HN 0.863 nan 8.230 nan 0.000 0.484 208 T N -3.135 111.111 114.554 -0.514 0.000 2.883 208 T HA 0.692 5.024 4.350 -0.030 0.000 0.296 208 T C -0.861 173.799 174.700 -0.066 0.000 1.117 208 T CA -0.789 61.280 62.100 -0.052 0.000 1.006 208 T CB 2.861 71.972 68.868 0.404 0.000 1.191 208 T HN -0.220 nan 8.240 nan 0.000 0.508 209 V N 0.287 120.041 119.914 -0.267 0.000 3.000 209 V HA 0.610 4.712 4.120 -0.030 0.000 0.300 209 V C -0.784 174.963 176.094 -0.579 0.000 1.251 209 V CA -1.037 60.979 62.300 -0.475 0.000 0.972 209 V CB 2.148 33.880 31.823 -0.151 0.000 1.065 209 V HN 1.143 nan 8.190 nan 0.000 0.431 210 R N 4.324 124.406 120.500 -0.697 0.000 2.438 210 R HA 0.673 4.995 4.340 -0.030 0.000 0.287 210 R C 0.351 176.477 176.300 -0.290 0.000 1.077 210 R CA 0.377 56.218 56.100 -0.432 0.000 1.034 210 R CB 1.219 31.316 30.300 -0.339 0.000 0.993 210 R HN 1.130 nan 8.270 nan 0.000 0.459 211 A N 3.757 126.372 122.820 -0.342 0.000 2.587 211 A HA -0.037 4.265 4.320 -0.030 0.000 0.235 211 A C 0.218 177.668 177.584 -0.223 0.000 1.044 211 A CA 0.653 52.501 52.037 -0.315 0.000 0.754 211 A CB -0.163 18.559 19.000 -0.463 0.000 0.968 211 A HN 1.136 nan 8.150 nan 0.000 0.509 212 H N -0.238 118.934 119.070 0.170 0.000 3.366 212 H HA -0.170 4.368 4.556 -0.030 0.000 0.233 212 H C -0.267 174.927 175.328 -0.224 0.000 1.102 212 H CA 1.778 57.860 56.048 0.058 0.000 1.184 212 H CB -1.723 28.071 29.762 0.054 0.000 1.216 212 H HN 0.875 nan 8.280 nan 0.000 0.317 213 Q N 0.058 119.721 119.800 -0.228 0.000 2.464 213 Q HA 0.664 4.986 4.340 -0.030 0.000 0.256 213 Q C -0.093 175.710 176.000 -0.329 0.000 1.020 213 Q CA -0.021 55.618 55.803 -0.274 0.000 0.716 213 Q CB 2.032 30.668 28.738 -0.169 0.000 1.230 213 Q HN 0.408 nan 8.270 nan 0.000 0.494 214 A N 2.463 125.005 122.820 -0.464 0.000 2.546 214 A HA 0.081 4.383 4.320 -0.030 0.000 0.243 214 A C 0.731 178.215 177.584 -0.167 0.000 1.063 214 A CA 0.171 52.055 52.037 -0.254 0.000 0.757 214 A CB 0.009 18.902 19.000 -0.178 0.000 0.991 214 A HN 0.893 nan 8.150 nan 0.000 0.503 215 N N 0.192 118.803 118.700 -0.148 0.000 2.741 215 N HA -0.212 4.510 4.740 -0.030 0.000 0.251 215 N C 1.196 176.650 175.510 -0.093 0.000 1.112 215 N CA 1.479 54.421 53.050 -0.180 0.000 0.750 215 N CB -1.508 36.787 38.487 -0.321 0.000 1.119 215 N HN 0.973 nan 8.380 nan 0.000 0.561 216 S N -1.962 113.703 115.700 -0.059 0.000 2.442 216 S HA -0.089 4.363 4.470 -0.030 0.000 0.236 216 S C 1.145 175.909 174.600 0.274 0.000 1.007 216 S CA 1.030 59.254 58.200 0.039 0.000 0.965 216 S CB -0.279 62.903 63.200 -0.030 0.000 0.773 216 S HN 0.666 nan 8.310 nan 0.000 0.504 217 H N 1.700 120.832 119.070 0.103 0.000 2.505 217 H HA 0.249 4.786 4.556 -0.032 0.000 0.289 217 H C 0.363 175.795 175.328 0.174 0.000 1.052 217 H CA -0.602 55.591 56.048 0.242 0.000 1.156 217 H CB 0.268 30.268 29.762 0.396 0.000 1.507 217 H HN 0.582 nan 8.280 nan 0.000 0.548 218 K N 1.072 121.565 120.400 0.156 0.000 2.219 218 K HA 0.037 4.339 4.320 -0.030 0.000 0.258 218 K C -0.054 176.579 176.600 0.054 0.000 1.008 218 K CA -0.314 56.021 56.287 0.081 0.000 0.928 218 K CB 0.768 33.231 32.500 -0.062 0.000 0.983 218 K HN 0.188 nan 8.250 nan 0.000 0.484 219 E N 0.018 120.264 120.200 0.077 0.000 2.440 219 E HA -0.227 4.105 4.350 -0.030 0.000 0.246 219 E C 0.013 176.579 176.600 -0.056 0.000 1.165 219 E CA 0.258 56.678 56.400 0.035 0.000 0.726 219 E CB -0.619 29.101 29.700 0.032 0.000 1.271 219 E HN 0.511 nan 8.360 nan 0.000 0.397 220 R N -1.049 119.402 120.500 -0.082 0.000 2.476 220 R HA 0.182 4.504 4.340 -0.030 0.000 0.276 220 R C 1.473 177.674 176.300 -0.165 0.000 0.941 220 R CA 0.888 56.821 56.100 -0.277 0.000 1.088 220 R CB 1.425 31.382 30.300 -0.572 0.000 1.216 220 R HN 0.383 nan 8.270 nan 0.000 0.533 221 G N -0.619 108.188 108.800 0.012 0.000 2.421 221 G HA2 -0.209 3.733 3.960 -0.030 0.000 0.188 221 G HA3 -0.209 3.733 3.960 -0.030 0.000 0.188 221 G C 0.772 175.866 174.900 0.322 0.000 1.001 221 G CA -0.209 44.999 45.100 0.181 0.000 0.693 221 G HN 0.303 nan 8.290 nan 0.000 0.479 222 W N 1.266 122.746 121.300 0.299 0.000 2.363 222 W HA 0.187 4.826 4.660 -0.035 0.000 0.296 222 W C 2.380 179.110 176.519 0.353 0.000 1.212 222 W CA 1.382 58.949 57.345 0.371 0.000 1.260 222 W CB 0.120 29.734 29.460 0.256 0.000 1.131 222 W HN 0.349 nan 8.180 nan 0.000 0.530 223 E N -0.124 120.347 120.200 0.451 0.000 2.110 223 E HA -0.279 4.053 4.350 -0.030 0.000 0.193 223 E C 1.910 178.647 176.600 0.229 0.000 0.988 223 E CA 1.436 58.009 56.400 0.288 0.000 0.804 223 E CB -0.471 29.347 29.700 0.196 0.000 0.745 223 E HN 0.350 nan 8.360 nan 0.000 0.458 224 Q N -0.770 119.136 119.800 0.177 0.000 2.167 224 Q HA -0.144 4.178 4.340 -0.030 0.000 0.202 224 Q C 1.732 177.849 176.000 0.195 0.000 0.970 224 Q CA 0.947 56.730 55.803 -0.033 0.000 0.855 224 Q CB -0.075 28.327 28.738 -0.559 0.000 0.911 224 Q HN 0.329 nan 8.270 nan 0.000 0.438 225 F N 0.747 120.969 119.950 0.453 0.000 2.163 225 F HA -0.115 4.394 4.527 -0.030 0.000 0.297 225 F C 2.313 178.407 175.800 0.490 0.000 1.094 225 F CA 1.911 60.306 58.000 0.659 0.000 1.290 225 F CB -0.537 39.068 39.000 1.008 0.000 1.017 225 F HN 0.152 nan 8.300 nan 0.000 0.483 226 T N -3.058 111.707 114.554 0.351 0.000 3.035 226 T HA -0.097 4.235 4.350 -0.030 0.000 0.268 226 T C 1.546 176.277 174.700 0.051 0.000 1.109 226 T CA 1.222 63.383 62.100 0.102 0.000 1.119 226 T CB -0.468 68.463 68.868 0.106 0.000 0.900 226 T HN 0.132 nan 8.240 nan 0.000 0.503 227 D N 1.814 122.264 120.400 0.083 0.000 2.149 227 D HA 0.163 4.785 4.640 -0.030 0.000 0.201 227 D C 2.410 178.733 176.300 0.038 0.000 0.972 227 D CA 1.228 55.255 54.000 0.044 0.000 0.835 227 D CB -0.518 40.301 40.800 0.031 0.000 0.966 227 D HN 0.538 nan 8.370 nan 0.000 0.476 228 A N 0.323 123.166 122.820 0.037 0.000 1.930 228 A HA -0.114 4.188 4.320 -0.030 0.000 0.217 228 A C 2.453 180.079 177.584 0.070 0.000 1.175 228 A CA 1.070 53.135 52.037 0.047 0.000 0.627 228 A CB -0.616 18.414 19.000 0.050 0.000 0.815 228 A HN 0.140 nan 8.150 nan 0.000 0.443 229 V N -0.493 119.423 119.914 0.005 0.000 2.307 229 V HA -0.207 3.895 4.120 -0.030 0.000 0.245 229 V C 2.563 178.788 176.094 0.218 0.000 1.045 229 V CA 1.960 64.342 62.300 0.137 0.000 1.024 229 V CB -0.713 31.174 31.823 0.106 0.000 0.651 229 V HN 0.364 nan 8.190 nan 0.000 0.449 230 V N -0.516 119.484 119.914 0.143 0.000 2.358 230 V HA -0.231 3.871 4.120 -0.030 0.000 0.246 230 V C 2.643 178.793 176.094 0.093 0.000 1.047 230 V CA 2.306 64.698 62.300 0.154 0.000 1.035 230 V CB -0.552 31.304 31.823 0.055 0.000 0.658 230 V HN 0.594 nan 8.190 nan 0.000 0.452 231 S N -1.646 114.093 115.700 0.065 0.000 2.402 231 S HA -0.241 4.211 4.470 -0.030 0.000 0.229 231 S C 1.620 176.246 174.600 0.044 0.000 1.021 231 S CA 1.641 59.858 58.200 0.027 0.000 0.974 231 S CB -0.406 62.809 63.200 0.025 0.000 0.800 231 S HN 0.722 nan 8.310 nan 0.000 0.484 232 W N 1.750 123.044 121.300 -0.010 0.000 2.379 232 W HA 0.005 4.646 4.660 -0.033 0.000 0.307 232 W C 1.788 178.285 176.519 -0.037 0.000 1.200 232 W CA 1.289 58.616 57.345 -0.030 0.000 1.297 232 W CB -0.458 28.981 29.460 -0.035 0.000 1.140 232 W HN 0.260 nan 8.180 nan 0.000 0.507 233 L N 0.594 121.951 121.223 0.225 0.000 2.083 233 L HA -0.257 4.065 4.340 -0.030 0.000 0.209 233 L C 2.300 179.141 176.870 -0.049 0.000 1.083 233 L CA 1.845 56.753 54.840 0.114 0.000 0.752 233 L CB -1.133 41.068 42.059 0.238 0.000 0.899 233 L HN 0.140 nan 8.230 nan 0.000 0.433 234 N N -0.570 118.102 118.700 -0.046 0.000 2.084 234 N HA -0.211 4.511 4.740 -0.030 0.000 0.190 234 N C 1.957 177.486 175.510 0.032 0.000 1.030 234 N CA 1.326 54.336 53.050 -0.068 0.000 0.849 234 N CB 0.070 38.490 38.487 -0.111 0.000 1.012 234 N HN 0.192 nan 8.380 nan 0.000 0.423 235 Q N -0.297 119.421 119.800 -0.137 0.000 2.123 235 Q HA 0.027 4.349 4.340 -0.030 0.000 0.199 235 Q C 0.727 176.549 176.000 -0.297 0.000 0.966 235 Q CA 1.108 56.795 55.803 -0.193 0.000 0.845 235 Q CB -0.237 28.366 28.738 -0.225 0.000 0.907 235 Q HN 0.598 nan 8.270 nan 0.000 0.439 236 N N -0.528 117.853 118.700 -0.532 0.000 2.236 236 N HA 0.072 4.794 4.740 -0.030 0.000 0.196 236 N C -0.438 174.834 175.510 -0.396 0.000 1.114 236 N CA -0.143 52.525 53.050 -0.637 0.000 0.859 236 N CB 0.835 38.514 38.487 -1.346 0.000 0.982 236 N HN -0.111 nan 8.380 nan 0.000 0.493 237 S N -0.462 115.127 115.700 -0.186 0.000 2.661 237 S HA 0.483 4.935 4.470 -0.030 0.000 0.285 237 S C -1.082 173.571 174.600 0.087 0.000 1.138 237 S CA -0.835 57.351 58.200 -0.023 0.000 0.855 237 S CB 1.946 65.171 63.200 0.043 0.000 1.136 237 S HN 0.080 nan 8.310 nan 0.000 0.484 238 N N -0.681 118.038 118.700 0.031 0.000 2.287 238 N HA 0.553 5.275 4.740 -0.030 0.000 0.289 238 N C -0.006 175.460 175.510 -0.072 0.000 1.066 238 N CA 0.574 53.538 53.050 -0.145 0.000 0.841 238 N CB 1.716 40.114 38.487 -0.148 0.000 1.599 238 N HN 0.958 nan 8.380 nan 0.000 0.476 239 G N 1.141 109.837 108.800 -0.173 0.000 2.160 239 G HA2 -0.240 3.702 3.960 -0.030 0.000 0.244 239 G HA3 -0.240 3.702 3.960 -0.030 0.000 0.244 239 G C -0.272 174.723 174.900 0.158 0.000 1.022 239 G CA 0.135 45.227 45.100 -0.014 0.000 0.741 239 G HN 0.396 nan 8.290 nan 0.000 0.508 240 L N -0.564 120.873 121.223 0.358 0.000 2.453 240 L HA 0.571 4.893 4.340 -0.030 0.000 0.261 240 L C 0.775 177.728 176.870 0.138 0.000 1.179 240 L CA -0.933 53.990 54.840 0.138 0.000 0.813 240 L CB 1.263 43.253 42.059 -0.115 0.000 1.110 240 L HN -0.053 nan 8.230 nan 0.000 0.466 241 V N 1.787 121.677 119.914 -0.041 0.000 2.357 241 V HA 0.333 4.434 4.120 -0.030 0.000 0.284 241 V C -0.561 175.436 176.094 -0.161 0.000 1.018 241 V CA -0.331 61.986 62.300 0.028 0.000 0.841 241 V CB 1.108 32.946 31.823 0.025 0.000 0.991 241 V HN 0.335 nan 8.190 nan 0.000 0.437 242 F N 5.163 125.100 119.950 -0.021 0.000 2.411 242 F HA 0.571 5.087 4.527 -0.018 0.000 0.352 242 F C 0.114 175.841 175.800 -0.122 0.000 1.123 242 F CA -0.594 57.361 58.000 -0.074 0.000 1.044 242 F CB 1.471 40.431 39.000 -0.068 0.000 1.135 242 F HN 0.219 nan 8.300 nan 0.000 0.461 243 L N 5.851 127.040 121.223 -0.058 0.000 2.283 243 L HA 0.413 4.735 4.340 -0.030 0.000 0.281 243 L C -0.797 175.927 176.870 -0.244 0.000 1.033 243 L CA -0.419 54.300 54.840 -0.202 0.000 0.848 243 L CB 0.739 42.545 42.059 -0.422 0.000 1.226 243 L HN 0.501 nan 8.230 nan 0.000 0.429 244 L N 3.032 124.277 121.223 0.036 0.000 2.270 244 L HA 0.307 4.629 4.340 -0.030 0.000 0.286 244 L C -0.915 176.174 176.870 0.366 0.000 1.059 244 L CA -0.348 54.566 54.840 0.123 0.000 0.839 244 L CB 0.481 42.614 42.059 0.123 0.000 1.221 244 L HN 0.526 nan 8.230 nan 0.000 0.431 245 W N 3.716 125.111 121.300 0.158 0.000 2.311 245 W HA 0.621 5.257 4.660 -0.041 0.000 0.317 245 W C 0.767 177.402 176.519 0.194 0.000 1.065 245 W CA -0.720 56.702 57.345 0.128 0.000 1.364 245 W CB 0.799 30.264 29.460 0.010 0.000 1.233 245 W HN 0.679 nan 8.180 nan 0.000 0.409 246 G N 1.363 110.391 108.800 0.380 0.000 2.662 246 G HA2 -0.181 3.761 3.960 -0.030 0.000 0.686 246 G HA3 -0.181 3.761 3.960 -0.030 0.000 0.686 246 G C 0.686 175.716 174.900 0.216 0.000 1.271 246 G CA -0.422 44.873 45.100 0.326 0.000 0.816 246 G HN 0.256 nan 8.290 nan 0.000 0.608 247 S N -0.305 115.472 115.700 0.128 0.000 2.370 247 S HA -0.136 4.316 4.470 -0.030 0.000 0.226 247 S C 1.922 176.461 174.600 -0.102 0.000 1.033 247 S CA 2.459 60.640 58.200 -0.031 0.000 1.011 247 S CB -0.336 62.769 63.200 -0.158 0.000 0.852 247 S HN 0.544 nan 8.310 nan 0.000 0.457 248 Y N 1.499 121.846 120.300 0.078 0.000 2.242 248 Y HA -0.014 4.543 4.550 0.011 0.000 0.291 248 Y C 2.632 178.574 175.900 0.071 0.000 1.137 248 Y CA 0.693 58.832 58.100 0.064 0.000 1.181 248 Y CB -0.646 37.844 38.460 0.051 0.000 0.989 248 Y HN 0.271 nan 8.280 nan 0.000 0.527 249 A N -0.190 122.770 122.820 0.233 0.000 1.930 249 A HA -0.217 4.085 4.320 -0.030 0.000 0.217 249 A C 2.006 179.654 177.584 0.107 0.000 1.175 249 A CA 1.455 53.592 52.037 0.165 0.000 0.627 249 A CB -0.608 18.512 19.000 0.201 0.000 0.815 249 A HN 0.509 nan 8.150 nan 0.000 0.443 250 Q N -0.297 119.562 119.800 0.098 0.000 2.364 250 Q HA -0.105 4.217 4.340 -0.030 0.000 0.209 250 Q C 1.593 177.599 176.000 0.011 0.000 0.977 250 Q CA 1.116 56.951 55.803 0.054 0.000 0.885 250 Q CB -0.125 28.645 28.738 0.054 0.000 0.941 250 Q HN 0.624 nan 8.270 nan 0.000 0.464 251 K N 0.479 120.883 120.400 0.008 0.000 2.362 251 K HA -0.084 4.218 4.320 -0.030 0.000 0.200 251 K C 1.329 177.924 176.600 -0.009 0.000 1.046 251 K CA 0.712 56.995 56.287 -0.008 0.000 0.952 251 K CB 0.142 32.645 32.500 0.004 0.000 0.753 251 K HN 0.097 nan 8.250 nan 0.000 0.466 252 K N 0.005 120.401 120.400 -0.008 0.000 2.444 252 K HA 0.019 4.321 4.320 -0.030 0.000 0.193 252 K C 1.851 178.387 176.600 -0.107 0.000 1.024 252 K CA 0.312 56.572 56.287 -0.044 0.000 1.077 252 K CB 0.445 32.928 32.500 -0.028 0.000 0.833 252 K HN 0.197 nan 8.250 nan 0.000 0.517 253 G N 1.782 110.531 108.800 -0.084 0.000 2.432 253 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.219 253 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.219 253 G C 1.525 176.356 174.900 -0.114 0.000 1.135 253 G CA 1.082 46.117 45.100 -0.108 0.000 0.767 253 G HN 0.388 nan 8.290 nan 0.000 0.550 254 S N 0.190 115.840 115.700 -0.083 0.000 2.561 254 S HA 0.389 4.841 4.470 -0.030 0.000 0.225 254 S C 2.047 176.596 174.600 -0.085 0.000 0.977 254 S CA 0.905 59.061 58.200 -0.072 0.000 0.926 254 S CB 0.178 63.349 63.200 -0.048 0.000 0.769 254 S HN 0.502 nan 8.310 nan 0.000 0.533 255 A N 0.690 123.441 122.820 -0.114 0.000 2.308 255 A HA 0.544 4.846 4.320 -0.030 0.000 0.217 255 A C 0.531 178.006 177.584 -0.183 0.000 1.216 255 A CA -0.262 51.703 52.037 -0.120 0.000 0.864 255 A CB -0.195 18.743 19.000 -0.103 0.000 0.902 255 A HN 0.559 nan 8.150 nan 0.000 0.499 256 I N 0.054 120.484 120.570 -0.235 0.000 2.433 256 I HA 0.230 4.382 4.170 -0.030 0.000 0.292 256 I C -0.888 175.146 176.117 -0.138 0.000 1.001 256 I CA -0.873 60.248 61.300 -0.299 0.000 1.119 256 I CB 1.839 39.484 38.000 -0.591 0.000 1.289 256 I HN -0.052 nan 8.210 nan 0.000 0.438 257 D N 6.143 126.524 120.400 -0.031 0.000 2.344 257 D HA 0.083 4.705 4.640 -0.030 0.000 0.253 257 D C 1.063 177.360 176.300 -0.006 0.000 1.255 257 D CA -0.151 53.843 54.000 -0.011 0.000 0.894 257 D CB 0.889 41.689 40.800 0.000 0.000 1.067 257 D HN 0.337 nan 8.370 nan 0.000 0.492 258 R N 3.248 123.725 120.500 -0.038 0.000 2.285 258 R HA -0.045 4.277 4.340 -0.030 0.000 0.213 258 R C 1.121 177.390 176.300 -0.053 0.000 1.068 258 R CA 0.498 56.578 56.100 -0.034 0.000 1.004 258 R CB 0.077 30.359 30.300 -0.030 0.000 0.873 258 R HN 0.396 nan 8.270 nan 0.000 0.467 259 K N 0.160 120.517 120.400 -0.073 0.000 2.356 259 K HA 0.121 4.423 4.320 -0.030 0.000 0.195 259 K C 1.713 178.213 176.600 -0.166 0.000 1.037 259 K CA 0.393 56.622 56.287 -0.096 0.000 1.014 259 K CB 0.438 32.894 32.500 -0.073 0.000 0.815 259 K HN 0.156 nan 8.250 nan 0.000 0.507 260 R N -0.420 119.953 120.500 -0.212 0.000 2.254 260 R HA 0.128 4.450 4.340 -0.030 0.000 0.193 260 R C 0.301 176.235 176.300 -0.610 0.000 0.929 260 R CA 0.289 56.158 56.100 -0.384 0.000 1.038 260 R CB 0.549 30.599 30.300 -0.417 0.000 1.009 260 R HN 0.165 nan 8.270 nan 0.000 0.512 261 H N -0.584 118.388 119.070 -0.164 0.000 2.865 261 H HA 0.313 4.850 4.556 -0.031 0.000 0.372 261 H C -0.641 174.571 175.328 -0.194 0.000 1.173 261 H CA -0.693 55.288 56.048 -0.113 0.000 1.147 261 H CB 1.614 31.474 29.762 0.164 0.000 1.805 261 H HN 0.002 nan 8.280 nan 0.000 0.553 262 H N 1.343 120.562 119.070 0.248 0.000 2.640 262 H HA 0.236 4.773 4.556 -0.032 0.000 0.297 262 H C -0.362 175.065 175.328 0.164 0.000 1.073 262 H CA -0.349 55.780 56.048 0.136 0.000 1.305 262 H CB 1.024 30.828 29.762 0.070 0.000 1.404 262 H HN 0.122 nan 8.280 nan 0.000 0.459 263 V N 6.104 126.135 119.914 0.194 0.000 2.347 263 V HA 0.155 4.257 4.120 -0.030 0.000 0.280 263 V C -0.101 176.027 176.094 0.056 0.000 1.021 263 V CA -0.672 61.703 62.300 0.126 0.000 0.847 263 V CB 1.313 33.156 31.823 0.033 0.000 0.990 263 V HN 0.413 nan 8.190 nan 0.000 0.444 264 L N 5.672 126.891 121.223 -0.007 0.000 2.305 264 L HA 0.566 4.888 4.340 -0.030 0.000 0.284 264 L C -0.006 176.886 176.870 0.037 0.000 1.013 264 L CA 0.137 54.899 54.840 -0.130 0.000 0.819 264 L CB 1.666 43.392 42.059 -0.555 0.000 1.227 264 L HN 0.632 nan 8.230 nan 0.000 0.417 265 Q N 1.792 121.691 119.800 0.165 0.000 2.353 265 Q HA 0.795 5.117 4.340 -0.030 0.000 0.268 265 Q C -0.641 175.547 176.000 0.312 0.000 1.045 265 Q CA -0.592 55.368 55.803 0.262 0.000 0.811 265 Q CB 2.998 31.823 28.738 0.145 0.000 1.305 265 Q HN 0.606 nan 8.270 nan 0.000 0.447 266 T N -0.290 114.463 114.554 0.331 0.000 2.762 266 T HA 0.671 5.003 4.350 -0.030 0.000 0.301 266 T C -1.396 173.379 174.700 0.126 0.000 1.299 266 T CA -0.232 61.949 62.100 0.135 0.000 1.005 266 T CB 1.331 70.122 68.868 -0.129 0.000 1.377 266 T HN 0.673 nan 8.240 nan 0.000 0.504 267 A N 1.544 124.389 122.820 0.042 0.000 2.406 267 A HA 0.396 4.698 4.320 -0.030 0.000 0.243 267 A C 0.266 177.851 177.584 0.001 0.000 1.082 267 A CA -0.131 51.936 52.037 0.049 0.000 0.786 267 A CB -0.215 18.791 19.000 0.011 0.000 1.029 267 A HN 0.864 nan 8.150 nan 0.000 0.495 268 H N 2.426 121.465 119.070 -0.052 0.000 2.815 268 H HA 0.098 4.633 4.556 -0.035 0.000 0.350 268 H C -1.581 173.468 175.328 -0.466 0.000 1.080 268 H CA -1.000 54.970 56.048 -0.130 0.000 1.433 268 H CB 1.228 31.003 29.762 0.021 0.000 1.432 268 H HN 0.353 nan 8.280 nan 0.000 0.592 269 P HA -0.096 nan 4.420 nan 0.000 0.239 269 P C 0.544 177.471 177.300 -0.622 0.000 1.184 269 P CA 0.252 62.494 63.100 -1.429 0.000 0.760 269 P CB 0.096 30.497 31.700 -2.165 0.000 0.884 270 S N 1.237 116.900 115.700 -0.060 0.000 2.558 270 S HA 0.075 4.527 4.470 -0.030 0.000 0.288 270 S C -1.262 173.295 174.600 -0.071 0.000 1.318 270 S CA -0.905 57.330 58.200 0.058 0.000 1.056 270 S CB 0.200 63.509 63.200 0.181 0.000 0.853 270 S HN -0.079 nan 8.310 nan 0.000 0.505 271 P HA -0.090 nan 4.420 nan 0.000 0.218 271 P C 1.089 178.412 177.300 0.039 0.000 1.146 271 P CA 1.142 64.238 63.100 -0.007 0.000 0.813 271 P CB 0.022 31.751 31.700 0.049 0.000 0.778 272 L N -1.419 119.826 121.223 0.037 0.000 2.362 272 L HA -0.084 4.238 4.340 -0.030 0.000 0.219 272 L C 1.739 178.636 176.870 0.046 0.000 1.134 272 L CA 1.667 56.536 54.840 0.048 0.000 0.807 272 L CB -0.510 41.572 42.059 0.039 0.000 0.927 272 L HN 0.150 nan 8.230 nan 0.000 0.447 273 S N -3.960 111.750 115.700 0.017 0.000 2.684 273 S HA 0.021 4.473 4.470 -0.030 0.000 0.268 273 S C 1.371 175.933 174.600 -0.063 0.000 1.075 273 S CA 0.128 58.334 58.200 0.011 0.000 1.184 273 S CB 0.071 63.293 63.200 0.036 0.000 1.129 273 S HN 0.000 nan 8.310 nan 0.000 0.630 274 V N 1.465 121.255 119.914 -0.206 0.000 2.370 274 V HA -0.191 3.911 4.120 -0.030 0.000 0.252 274 V C 1.604 177.435 176.094 -0.439 0.000 1.068 274 V CA 1.902 63.904 62.300 -0.498 0.000 1.061 274 V CB -0.750 30.510 31.823 -0.939 0.000 0.656 274 V HN 0.733 nan 8.190 nan 0.000 0.455 275 Y N -0.229 120.008 120.300 -0.105 0.000 2.578 275 Y HA 0.128 4.660 4.550 -0.031 0.000 0.297 275 Y C 2.240 178.147 175.900 0.012 0.000 1.176 275 Y CA 0.387 58.497 58.100 0.017 0.000 1.315 275 Y CB -0.016 38.485 38.460 0.069 0.000 1.031 275 Y HN 0.175 nan 8.280 nan 0.000 0.524 276 R N -0.419 120.136 120.500 0.091 0.000 2.356 276 R HA 0.200 4.522 4.340 -0.030 0.000 0.234 276 R C 1.175 177.491 176.300 0.027 0.000 0.929 276 R CA 0.685 56.824 56.100 0.064 0.000 1.084 276 R CB 0.185 30.515 30.300 0.049 0.000 1.105 276 R HN 0.455 nan 8.270 nan 0.000 0.515 277 G N -0.228 108.573 108.800 0.001 0.000 3.110 277 G HA2 -0.273 3.669 3.960 -0.030 0.000 0.205 277 G HA3 -0.273 3.669 3.960 -0.030 0.000 0.205 277 G C 0.494 175.303 174.900 -0.150 0.000 1.019 277 G CA -0.407 44.665 45.100 -0.046 0.000 0.826 277 G HN 0.260 nan 8.290 nan 0.000 0.481 278 F N 1.744 121.488 119.950 -0.343 0.000 2.075 278 F HA 0.359 4.865 4.527 -0.036 0.000 0.297 278 F C 1.146 176.728 175.800 -0.363 0.000 1.113 278 F CA 0.832 58.515 58.000 -0.527 0.000 1.218 278 F CB -0.165 38.398 39.000 -0.728 0.000 0.984 278 F HN 0.082 nan 8.300 nan 0.000 0.472 279 F N 0.831 120.613 119.950 -0.280 0.000 2.533 279 F HA 0.287 4.798 4.527 -0.027 0.000 0.378 279 F C 1.367 177.007 175.800 -0.267 0.000 1.070 279 F CA 0.308 58.130 58.000 -0.297 0.000 1.172 279 F CB 0.116 38.959 39.000 -0.261 0.000 1.085 279 F HN 0.323 nan 8.300 nan 0.000 0.552 280 G N 1.517 110.260 108.800 -0.095 0.000 2.176 280 G HA2 -0.357 3.585 3.960 -0.030 0.000 0.232 280 G HA3 -0.357 3.585 3.960 -0.030 0.000 0.232 280 G C 1.002 175.789 174.900 -0.189 0.000 0.986 280 G CA 0.078 45.110 45.100 -0.114 0.000 0.643 280 G HN 0.917 nan 8.290 nan 0.000 0.522 281 C N -0.036 119.041 119.300 -0.370 0.000 2.432 281 C HA 0.365 4.806 4.460 -0.030 0.000 0.282 281 C C 1.921 176.759 174.990 -0.254 0.000 1.388 281 C CA 1.016 59.784 59.018 -0.417 0.000 1.777 281 C CB -0.875 26.328 27.740 -0.896 0.000 1.882 281 C HN 0.788 nan 8.230 nan 0.000 0.520 282 R N -0.325 120.017 120.500 -0.263 0.000 3.627 282 R HA -0.217 4.105 4.340 -0.030 0.000 0.281 282 R C 0.461 176.703 176.300 -0.097 0.000 1.140 282 R CA 0.856 56.878 56.100 -0.129 0.000 0.761 282 R CB -2.441 27.822 30.300 -0.062 0.000 1.181 282 R HN 0.684 nan 8.270 nan 0.000 0.472 283 H N -0.504 118.291 119.070 -0.458 0.000 2.422 283 H HA -0.095 4.440 4.556 -0.035 0.000 0.298 283 H C 1.663 176.646 175.328 -0.576 0.000 1.098 283 H CA 1.882 57.615 56.048 -0.525 0.000 1.315 283 H CB -0.191 29.197 29.762 -0.624 0.000 1.382 283 H HN 0.364 nan 8.280 nan 0.000 0.523 284 F N 0.148 119.942 119.950 -0.260 0.000 2.163 284 F HA -0.144 4.367 4.527 -0.025 0.000 0.297 284 F C 2.762 178.498 175.800 -0.107 0.000 1.094 284 F CA 1.071 58.735 58.000 -0.560 0.000 1.290 284 F CB -0.565 37.701 39.000 -1.224 0.000 1.017 284 F HN 0.132 nan 8.300 nan 0.000 0.483 285 S N 0.246 115.996 115.700 0.084 0.000 2.371 285 S HA -0.130 4.322 4.470 -0.030 0.000 0.224 285 S C 1.835 176.480 174.600 0.074 0.000 1.029 285 S CA 0.755 59.021 58.200 0.110 0.000 0.978 285 S CB -0.535 62.702 63.200 0.062 0.000 0.833 285 S HN 0.325 nan 8.310 nan 0.000 0.466 286 K N 0.855 121.264 120.400 0.014 0.000 2.097 286 K HA -0.039 4.263 4.320 -0.030 0.000 0.206 286 K C 2.319 178.902 176.600 -0.029 0.000 1.049 286 K CA 1.696 57.967 56.287 -0.027 0.000 0.933 286 K CB -0.562 31.900 32.500 -0.062 0.000 0.717 286 K HN 0.397 nan 8.250 nan 0.000 0.442 287 T N 1.309 115.873 114.554 0.018 0.000 2.708 287 T HA -0.096 4.236 4.350 -0.030 0.000 0.266 287 T C 1.526 176.278 174.700 0.087 0.000 1.037 287 T CA 1.353 63.492 62.100 0.064 0.000 1.146 287 T CB -0.230 68.764 68.868 0.210 0.000 0.865 287 T HN 0.193 nan 8.240 nan 0.000 0.435 288 N N 1.063 119.860 118.700 0.160 0.000 2.244 288 N HA -0.051 4.671 4.740 -0.030 0.000 0.183 288 N C 1.866 177.401 175.510 0.043 0.000 1.016 288 N CA 0.917 54.032 53.050 0.108 0.000 0.866 288 N CB -0.209 38.380 38.487 0.171 0.000 0.980 288 N HN 0.570 nan 8.380 nan 0.000 0.430 289 E N 0.192 120.407 120.200 0.025 0.000 2.107 289 E HA 0.001 4.333 4.350 -0.030 0.000 0.191 289 E C 1.798 178.368 176.600 -0.050 0.000 0.982 289 E CA 0.462 56.856 56.400 -0.009 0.000 0.809 289 E CB -0.002 29.688 29.700 -0.017 0.000 0.756 289 E HN 0.286 nan 8.360 nan 0.000 0.459 290 L N 0.508 121.675 121.223 -0.094 0.000 2.217 290 L HA -0.103 4.219 4.340 -0.030 0.000 0.211 290 L C 2.224 179.056 176.870 -0.063 0.000 1.107 290 L CA 0.544 55.269 54.840 -0.191 0.000 0.783 290 L CB -0.114 41.716 42.059 -0.382 0.000 0.919 290 L HN 0.152 nan 8.230 nan 0.000 0.442 291 L N -0.991 120.222 121.223 -0.016 0.000 2.095 291 L HA -0.161 4.161 4.340 -0.030 0.000 0.204 291 L C 2.543 179.418 176.870 0.008 0.000 1.080 291 L CA 1.106 55.952 54.840 0.011 0.000 0.759 291 L CB -0.360 41.700 42.059 0.001 0.000 0.914 291 L HN 0.281 nan 8.230 nan 0.000 0.439 292 Q N -0.165 119.636 119.800 0.002 0.000 2.291 292 Q HA -0.227 4.095 4.340 -0.030 0.000 0.205 292 Q C 2.101 178.103 176.000 0.005 0.000 0.970 292 Q CA 1.122 56.927 55.803 0.004 0.000 0.876 292 Q CB 0.061 28.802 28.738 0.005 0.000 0.935 292 Q HN 0.336 nan 8.270 nan 0.000 0.455 293 K N -0.203 120.198 120.400 0.001 0.000 2.167 293 K HA -0.027 4.275 4.320 -0.030 0.000 0.203 293 K C 1.788 178.403 176.600 0.024 0.000 1.052 293 K CA 0.901 57.192 56.287 0.007 0.000 0.956 293 K CB 0.082 32.578 32.500 -0.006 0.000 0.735 293 K HN -0.069 nan 8.250 nan 0.000 0.451 294 S N -0.825 114.896 115.700 0.035 0.000 2.605 294 S HA 0.133 4.585 4.470 -0.030 0.000 0.217 294 S C 0.812 175.425 174.600 0.021 0.000 0.958 294 S CA 0.672 58.896 58.200 0.040 0.000 0.919 294 S CB 0.113 63.353 63.200 0.066 0.000 0.780 294 S HN 0.620 nan 8.310 nan 0.000 0.507 295 G N 1.241 110.050 108.800 0.015 0.000 2.159 295 G HA2 -0.236 3.706 3.960 -0.030 0.000 0.256 295 G HA3 -0.236 3.706 3.960 -0.030 0.000 0.256 295 G C -0.062 174.842 174.900 0.007 0.000 0.977 295 G CA 0.242 45.348 45.100 0.009 0.000 0.652 295 G HN 0.536 nan 8.290 nan 0.000 0.531 296 K N 0.258 120.663 120.400 0.008 0.000 2.098 296 K HA 0.464 4.766 4.320 -0.030 0.000 0.261 296 K C 0.465 177.063 176.600 -0.004 0.000 0.987 296 K CA -0.718 55.571 56.287 0.003 0.000 0.916 296 K CB 1.343 33.847 32.500 0.006 0.000 1.039 296 K HN 0.151 nan 8.250 nan 0.000 0.455 297 K N 3.379 123.773 120.400 -0.010 0.000 2.350 297 K HA 0.109 4.411 4.320 -0.030 0.000 0.279 297 K C -2.098 174.479 176.600 -0.040 0.000 1.027 297 K CA -1.405 54.871 56.287 -0.019 0.000 0.969 297 K CB 0.479 32.968 32.500 -0.017 0.000 0.954 297 K HN 0.312 nan 8.250 nan 0.000 0.474 298 P HA 0.049 nan 4.420 nan 0.000 0.274 298 P C -0.369 176.834 177.300 -0.161 0.000 1.246 298 P CA -0.362 62.695 63.100 -0.071 0.000 0.795 298 P CB 0.583 32.267 31.700 -0.026 0.000 1.006 299 I N 1.589 121.969 120.570 -0.318 0.000 2.428 299 I HA 0.106 4.258 4.170 -0.030 0.000 0.289 299 I C 0.815 176.574 176.117 -0.597 0.000 1.019 299 I CA -0.023 60.912 61.300 -0.610 0.000 1.351 299 I CB -0.079 37.148 38.000 -1.288 0.000 1.412 299 I HN 0.323 nan 8.210 nan 0.000 0.513 300 D N 5.902 126.086 120.400 -0.360 0.000 2.441 300 D HA 0.088 4.710 4.640 -0.030 0.000 0.221 300 D C 0.684 176.946 176.300 -0.063 0.000 1.156 300 D CA -0.341 53.586 54.000 -0.121 0.000 0.896 300 D CB 0.292 41.092 40.800 0.000 0.000 1.028 300 D HN 0.381 nan 8.370 nan 0.000 0.509 301 W N 2.766 124.130 121.300 0.107 0.000 2.525 301 W HA 0.007 4.649 4.660 -0.031 0.000 0.259 301 W C 2.236 179.117 176.519 0.603 0.000 1.253 301 W CA -0.035 57.399 57.345 0.148 0.000 1.262 301 W CB 0.244 29.642 29.460 -0.104 0.000 1.122 301 W HN 0.344 nan 8.180 nan 0.000 0.607 302 K N 1.121 121.881 120.400 0.600 0.000 2.400 302 K HA -0.060 4.242 4.320 -0.030 0.000 0.194 302 K C 0.549 177.331 176.600 0.303 0.000 1.033 302 K CA 0.256 56.804 56.287 0.435 0.000 1.021 302 K CB 0.042 32.685 32.500 0.239 0.000 0.808 302 K HN -0.054 nan 8.250 nan 0.000 0.505 303 E N 1.829 122.221 120.200 0.321 0.000 1.775 303 E HA 0.072 4.404 4.350 -0.030 0.000 0.266 303 E C -0.916 175.850 176.600 0.277 0.000 1.191 303 E CA -0.137 56.406 56.400 0.237 0.000 1.048 303 E CB -0.034 29.773 29.700 0.180 0.000 1.081 303 E HN 0.214 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.354 121.223 0.219 0.000 2.949 304 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 304 L CA 0.000 54.959 54.840 0.199 0.000 0.813 304 L CB 0.000 42.137 42.059 0.130 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502